diff --git a/python/converters/vasp/test/_inpconf/.gitignore b/python/converters/vasp/test/_inpconf/.gitignore new file mode 100644 index 00000000..0d20b648 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/.gitignore @@ -0,0 +1 @@ +*.pyc diff --git a/python/converters/vasp/test/_inpconf/__init__.py b/python/converters/vasp/test/_inpconf/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/python/converters/vasp/test/_inpconf/arraytest.py b/python/converters/vasp/test/_inpconf/arraytest.py new file mode 100644 index 00000000..77f04d29 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/arraytest.py @@ -0,0 +1,27 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np + +class ArrayTestCase(unittest.TestCase): + """ + Custom TestCase class supporting array equality. + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(ArrayTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + diff --git a/python/converters/vasp/test/_inpconf/example.cfg b/python/converters/vasp/test/_inpconf/example.cfg new file mode 100644 index 00000000..4b03d4e0 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/example.cfg @@ -0,0 +1,29 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Group 2] +SHELLS = 3 +EMIN = -1.6 +EMAX = 2.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + +[Shell 3] +LSHELL = 3 +IONS = 1..4 + + diff --git a/python/converters/vasp/test/_inpconf/example_nogroup.cfg b/python/converters/vasp/test/_inpconf/example_nogroup.cfg new file mode 100644 index 00000000..fa4905c5 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/example_nogroup.cfg @@ -0,0 +1,7 @@ +[Shell 1] +LSHELL = 2 +IONS = 5..8 +EMIN = -7.6 +EMAX = 3.0 + + diff --git a/python/converters/vasp/test/_inpconf/input_test_1.cfg b/python/converters/vasp/test/_inpconf/input_test_1.cfg new file mode 100644 index 00000000..4fff1843 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_1.cfg @@ -0,0 +1,10 @@ +[General] +EFERMI = 0.7 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +IONS = 9..20 +LSHELL = 1 diff --git a/python/converters/vasp/test/_inpconf/input_test_2.cfg b/python/converters/vasp/test/_inpconf/input_test_2.cfg new file mode 100644 index 00000000..3d153421 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_2.cfg @@ -0,0 +1,3 @@ +[Shell 1] +LSHELL = 2 +IONS = 1..4 diff --git a/python/converters/vasp/test/_inpconf/input_test_3.cfg b/python/converters/vasp/test/_inpconf/input_test_3.cfg new file mode 100644 index 00000000..d2883160 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_3.cfg @@ -0,0 +1,25 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Group 2] +SHELLS = 3 +EMIN = -1.6 +EMAX = 2.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + + diff --git a/python/converters/vasp/test/_inpconf/input_test_4.cfg b/python/converters/vasp/test/_inpconf/input_test_4.cfg new file mode 100644 index 00000000..f8ae6295 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_4.cfg @@ -0,0 +1,24 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + +[Shell 3] +LSHELL = 3 +IONS = 1..4 + + diff --git a/python/converters/vasp/test/_inpconf/parse_groups_1.cfg b/python/converters/vasp/test/_inpconf/parse_groups_1.cfg new file mode 100644 index 00000000..91aa306a --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_groups_1.cfg @@ -0,0 +1,13 @@ +[General] + +[Group 1] +SHELLS = 1 2 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_1.cfg b/python/converters/vasp/test/_inpconf/parse_shells_1.cfg new file mode 100644 index 00000000..6e0ff671 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_1.cfg @@ -0,0 +1,4 @@ +[General] + +[Group 1] + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_2.cfg b/python/converters/vasp/test/_inpconf/parse_shells_2.cfg new file mode 100644 index 00000000..17a54e8b --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_2.cfg @@ -0,0 +1,5 @@ +[General] + +[Group 1] + +[Shell x] diff --git a/python/converters/vasp/test/_inpconf/parse_shells_3.cfg b/python/converters/vasp/test/_inpconf/parse_shells_3.cfg new file mode 100644 index 00000000..ac479733 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_3.cfg @@ -0,0 +1,7 @@ +[General] + +[Group 1] + +[Shell 1] +LSHELL = 2 + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_4.cfg b/python/converters/vasp/test/_inpconf/parse_shells_4.cfg new file mode 100644 index 00000000..d8d32970 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_4.cfg @@ -0,0 +1,17 @@ +[General] + +[Group 1] +SHELLS = 1 2 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + diff --git a/python/converters/vasp/test/_inpconf/runtest.sh b/python/converters/vasp/test/_inpconf/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_inpconf/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_inpconf/test1.cfg b/python/converters/vasp/test/_inpconf/test1.cfg new file mode 100644 index 00000000..dec4cc4a --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test1.cfg @@ -0,0 +1,12 @@ +[General] +EFERMI = 0.7 + +[Group 1] +SHELLS = 1 + +[Shell 1] +LSHELL = 2 + +[Shell 2] +IONS = 9..20 +LSHELL = 1 diff --git a/python/converters/vasp/test/_inpconf/test_groups.py b/python/converters/vasp/test/_inpconf/test_groups.py new file mode 100644 index 00000000..ed3f209d --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_groups.py @@ -0,0 +1,44 @@ +r""" +Tests of 'parse_groups()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseGroups +# +################################################################################ +class TestParseGroups(arraytest.ArrayTestCase): + """ + Function: + + def parse_groups(self) + + Scenarios: + + - **if** a [Group] section does not contain all required parameters + **raise** Exception + - **if** a correct group section is defined **return** a list of dictionaries + """ +# Scenario 1 + def test_gr_required(self): + conf_pars = ConfigParameters('parse_groups_1.cfg') + err_mess = "Required parameter" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_groups() + +# Scenario 2 + def test_example(self): + conf_pars = ConfigParameters('example.cfg') + conf_pars.parse_groups() + res = conf_pars.groups + expected = [{'index': 1, 'shells': [1, 2], 'emin': -7.6, 'emax': 3.0, + 'normalize': True, 'normion': False}, + {'index': 2, 'shells': [3], 'emin': -1.6, 'emax': 2.0, + 'normalize': True, 'normion': False}] + self.assertListEqual(res, expected) + + + diff --git a/python/converters/vasp/test/_inpconf/test_inpconf.py b/python/converters/vasp/test/_inpconf/test_inpconf.py new file mode 100644 index 00000000..9700a765 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_inpconf.py @@ -0,0 +1,9 @@ +r""" +Test suite for module `inpconf.py`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) + diff --git a/python/converters/vasp/test/_inpconf/test_input.py b/python/converters/vasp/test/_inpconf/test_input.py new file mode 100644 index 00000000..365b96f2 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_input.py @@ -0,0 +1,107 @@ +r""" +Tests of 'parse_input()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseInput +# +################################################################################ +class TestParseInput(arraytest.ArrayTestCase): + """ + Function: + + def parse_input(self) + + Scenarios: + + - **if** no [Group] section exists and more than one [Shell] section + is given **raise** AssertionError + - **if** no [Group] section exists but the single [Shell] section + does not contain required group information **raise** KeyError + - **if** a shell referenced in a group does not exist + **raise** Exception + - **if** not all defined shells are referenced in the groups + **raise** Exception + - **if** all sections are parsed error-free check that the output + is correct + - correct example with a single shell and no explicit groups + """ +# Scenario 1 + def test_no_group(self): + conf_pars = ConfigParameters('input_test_1.cfg') + err_mess = "At least one group" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_input() + +# Scenario 2 + def test_gr_required(self): + conf_pars = ConfigParameters('input_test_2.cfg') + err_mess = "One \[Shell\] section is" + with self.assertRaisesRegexp(KeyError, err_mess): + conf_pars.parse_input() + +# Scenario 3 + def test_no_shell(self): + conf_pars = ConfigParameters('input_test_3.cfg') + err_mess = "Shell 3 referenced in" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_input() + +# Scenario 4 + def test_shell_outside_groups(self): + conf_pars = ConfigParameters('input_test_4.cfg') + err_mess = "Some shells are not inside" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_input() + +# Scenario 5 + def test_example(self): + conf_pars = ConfigParameters('example.cfg') + conf_pars.parse_input() +# with open('parse_input.output.test', 'wt') as f: +# f.write("Shells:\n") +# f.write(conf_pars.shells.__repr__() + '\n\n') +# f.write("Groups:\n") +# f.write(conf_pars.groups.__repr__() + '\n') + res = "Shells:\n" + res += conf_pars.shells.__repr__() + '\n\n' + res += "Groups:\n" + res += conf_pars.groups.__repr__() + + expected = r"""Shells: +[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}, {'tmatrix': array([[ 0., 1., 0.], + [ 1., 0., 0.], + [ 0., 0., 1.]]), 'ion_list': array([0, 1, 2, 3]), 'user_index': 2, 'lshell': 1}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 3, 'lshell': 3}] + +Groups: +[{'normalize': True, 'index': 1, 'shells': [0, 1], 'normion': False, 'emax': 3.0, 'emin': -7.6}, {'normalize': True, 'index': 2, 'shells': [2], 'normion': False, 'emax': 2.0, 'emin': -1.6}]""" + + self.assertEqual(res, expected) + +# Scenario 6 + def test_example_no_groups(self): + conf_pars = ConfigParameters('example_nogroup.cfg') + conf_pars.parse_input() +# with open('parse_input.output.test', 'wt') as f: +# f.write("Shells:\n") +# f.write(conf_pars.shells.__repr__() + '\n\n') +# f.write("Groups:\n") +# f.write(conf_pars.groups.__repr__() + '\n') + res = "Shells:\n" + res += conf_pars.shells.__repr__() + '\n\n' + res += "Groups:\n" + res += conf_pars.groups.__repr__() + + expected = r"""Shells: +[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}] + +Groups: +[{'normalize': True, 'index': '1', 'emin': -7.6, 'emax': 3.0, 'normion': False, 'shells': [0]}]""" + + self.assertEqual(res, expected) + + diff --git a/python/converters/vasp/test/_inpconf/test_parameter_set.py b/python/converters/vasp/test/_inpconf/test_parameter_set.py new file mode 100644 index 00000000..fb5bc988 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_parameter_set.py @@ -0,0 +1,48 @@ +r""" +Tests of 'parse_parameter_set()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseParameterSet +# +################################################################################ +class TestParseParameterSet(arraytest.ArrayTestCase): + """ + Function: + + def parse_parameter_set(self, section, param_set, excpetion=False) + + Scenarios: + + - **if** config-file section [Shell 1] contains 'LSHELL = 2' **and** + 'lshell' and 'ions' are in `param_set` **return** a dictionary {'lshell': 2} + + - **if** config-file section [Shell 1] contains 'LSHELL = 2' **and** + 'lshell' and 'ions' are in `param_set` and + exception=True **raise** Exception + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_sh_required(self): + param_set = self.cpars.sh_required # contains 'lshell' and 'ions' + res = self.cpars.parse_parameter_set('Shell 1', param_set) + expected = {'lshell': 2} + self.assertDictEqual(res, expected) + +# Scenario 2 + def test_sh_required_exception(self): + section = 'Shell 1' + param_set = self.cpars.sh_required # contains 'lshell' and 'ions' + err_mess = "Required parameter" # .* in section [%s]"%(section) + with self.assertRaisesRegexp(Exception, err_mess): + self.cpars.parse_parameter_set(section, param_set, exception=True) + diff --git a/python/converters/vasp/test/_inpconf/test_shells.py b/python/converters/vasp/test/_inpconf/test_shells.py new file mode 100644 index 00000000..24f73981 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_shells.py @@ -0,0 +1,76 @@ +r""" +Tests of 'parse_shells()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseShells +# +################################################################################ +class TestParseShells(arraytest.ArrayTestCase): + """ + Function: + + def parse_shells(self) + + Scenarios: + + - **if** config-file does not contain a valid [Shell] section + **raise** AssertionError + - **if** a [Shell] section does not contain a valid index + **raise** ValueError + - **if** a [Shell] section does not contain all required parameters + **raise** Exception + - **if** two correct [Shell] sections are defined + **return** a dictionary of shell parameters + """ +# Scenario 1 + def test_no_shell(self): + conf_pars = ConfigParameters('parse_shells_1.cfg') + err_mess = "No projected shells" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_shells() + +# Scenario 2 + def test_bad_indices(self): + conf_pars = ConfigParameters('parse_shells_2.cfg') + err_mess = "Failed to extract shell indices" + with self.assertRaisesRegexp(ValueError, err_mess): + conf_pars.parse_shells() + +# Scenario 3 + def test_sh_required(self): + conf_pars = ConfigParameters('parse_shells_3.cfg') + err_mess = "Required parameter" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_shells() + +# Scenario 4 + def test_two_shells(self): + conf_pars = ConfigParameters('parse_shells_4.cfg') + conf_pars.parse_shells() + res = conf_pars.shells + expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])}, + {'user_index': 2, 'lshell': 1, 'ion_list': np.array([0, 1, 2, 3]), + 'tmatrix': np.array([[ 0., 1., 0.], [ 1., 0., 0.], [ 0., 0., 1.]])}] +# ...lousy way to test equality of two dictionaries containing numpy arrays + self.assertEqual(len(res), len(expected)) + + arr = res[0].pop('ion_list') + arr_exp = expected[0].pop('ion_list') + self.assertEqual(arr, arr_exp) + + arr = res[1].pop('ion_list') + arr_exp = expected[1].pop('ion_list') + self.assertEqual(arr, arr_exp) + + arr = res[1].pop('tmatrix') + arr_exp = expected[1].pop('tmatrix') + self.assertEqual(arr, arr_exp) + + self.assertListEqual(res, expected) + + diff --git a/python/converters/vasp/test/_inpconf/test_special_parsers.py b/python/converters/vasp/test/_inpconf/test_special_parsers.py new file mode 100644 index 00000000..233c44a0 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_special_parsers.py @@ -0,0 +1,149 @@ +r""" +Tests of special parseres defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseStringLogical +# +################################################################################ +class TestParseStringLogical(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_logical(self, par_str) + + Scenarios: + + - **if** par_str == 'True' **return** True + - **if** par_str == 'False' **return** False + - **if** par_str == '0' **raise** assertion + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_true(self): + res = self.cpars.parse_string_logical('True') + self.assertEqual(res, True) + +# Scenario 2 + def test_false(self): + res = self.cpars.parse_string_logical('False') + self.assertEqual(res, False) + +# Scenario 3 + def test_incorrect(self): + with self.assertRaises(AssertionError): + self.cpars.parse_string_logical('0') + +################################################################################ +# +# TestParseStringIonList +# +################################################################################ +class TestParseStringIonList(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_ion_list(self, par_str) + + Scenarios: + + - **if** par_str == '5 6 7 8' **return** array([4, 5, 6, 7]) + - **if** par_str == 'Ni' **raise** NotImplementedError + - **if** par_str == '0 1' **raise** AssertionError + - **if** par_str == '5..8' **return** array([4, 5, 6, 7]) + - **if** par_str == '8..5' **raise** AssertionError + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_simple_list(self): + expected = np.array([4, 5, 6, 7]) + res = self.cpars.parse_string_ion_list('5 6 7 8') + self.assertEqual(res, expected) + +# Scenario 2 + def test_atomic_symbol(self): + with self.assertRaises(NotImplementedError): + self.cpars.parse_string_ion_list('Ni') + +# Scenario 3 + def test_out_of_bounds(self): + err_mess = "Lowest ion index is" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_ion_list('0 1') + +# Scenario 4 + def test_list_range(self): + expected = np.array([4, 5, 6, 7]) + res = self.cpars.parse_string_ion_list('5..8') + self.assertEqual(res, expected) + +# Scenario 5 + def test_range_wrong_order(self): + err_mess = "First index of the range" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_ion_list('8..5') + + +################################################################################ +# +# TestParseStringTmatrix +# +################################################################################ +class TestParseStringTmatrix(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_tmatrix(self, par_str) + + Parses a matrix defined as a set of rows in the conf-file. + + Scenarios: + + - **if** number of columns is not the same **raise** AssertionError + - **if** complex matrix is read and the number of columns is odd + **raise** AssertionError + - **if** a correct matrix is given **return** an array + + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_number_of_columns(self): + par_str = "1.0 0.0\n1.0" + err_mess = "Number of columns" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_tmatrix(par_str, real=True) + +# Scenario 2 + def test_complex_matrix_odd(self): + par_str = "1.0 0.0 2.0 1.0 0.0\n0.0 1.0 2.0 3.0 -1.0" + err_mess = "Complex matrix must" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_tmatrix(par_str, real=False) + +# Scenario 3 + def test_complex_matrix(self): + par_str = "1.0 0.0 2.0 -3.0\n0.0 1.0 -1.0 1.0" + res = self.cpars.parse_string_tmatrix(par_str, real=False) + expected = np.array([[1.0, 2.0 - 3.0j], [1.0j, -1.0 + 1.0j]]) + self.assertEqual(res, expected) + + diff --git a/python/converters/vasp/test/_plocar_io/.gitignore b/python/converters/vasp/test/_plocar_io/.gitignore new file mode 100644 index 00000000..1ed2bd4a --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/.gitignore @@ -0,0 +1,2 @@ +*.pyc +*.test diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.example b/python/converters/vasp/test/_plocar_io/PLOCAR.example new file mode 100644 index 00000000..fd0ca765 Binary files /dev/null and b/python/converters/vasp/test/_plocar_io/PLOCAR.example differ diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.example.out b/python/converters/vasp/test/_plocar_io/PLOCAR.example.out new file mode 100644 index 00000000..067e4ad0 --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/PLOCAR.example.out @@ -0,0 +1,2401 @@ +pars: {'nion': 2, 'nb': 15, 'ns': 2, 'nk': 4, 'nc_flag': 0} + 1 1 1 1 1.0 + 1 (4.55585601796e-13+0j) + 2 (0.145154565573+0j) + 3 (0.577131927013+0j) + 4 (0.145157262683+0j) + 5 (4.13047179793e-10+0j) + 6 (-3.7329725977e-09+0j) + 7 (5.33132620082e-13+0j) + 8 (-1.19253384945e-09+0j) + 9 (1.03066899459e-09+0j) + 1 1 1 2 1.0 + 1 (-2.97014962538e-13+0j) + 2 (-0.313457459211+0j) + 3 (0.000186968463822+0j) + 4 (0.312720507383+0j) + 5 (7.50810871808e-11+0j) + 6 (-2.20326157319e-09+0j) + 7 (1.92288112516e-12+0j) + 8 (-1.37717548476e-09+0j) + 9 (6.28277152526e-10+0j) + 1 1 1 3 1.0 + 1 (2.33793236507e-13+0j) + 2 (0.465358018875+0j) + 3 (-0.234216347337+0j) + 4 (0.465866059065+0j) + 5 (8.92396545549e-10+0j) + 6 (6.21902640496e-10+0j) + 7 (6.75011825949e-12+0j) + 8 (3.55141782649e-09+0j) + 9 (-2.36228786532e-10+0j) + 1 1 1 4 1.0 + 1 (1.05058052102e-12+0j) + 2 (-0.151320591569+0j) + 3 (-0.601650059223+0j) + 4 (-0.15132945776+0j) + 5 (-4.78685424632e-10+0j) + 6 (4.9953230441e-10+0j) + 7 (-1.15106730571e-12+0j) + 8 (7.86176679313e-10+0j) + 9 (-6.20392140438e-11+0j) + 1 1 1 5 1.0 + 1 (-1.32433972642e-12+0j) + 2 (-0.251479804516+0j) + 3 (-2.59521893895e-05+0j) + 4 (0.251543521881+0j) + 5 (2.7274466019e-10+0j) + 6 (6.89290430289e-11+0j) + 7 (-2.76417127035e-13+0j) + 8 (-7.56713719463e-11+0j) + 9 (-1.39330933943e-11+0j) + 1 1 1 6 1.0 + 1 (-1.39754744236e-12+0j) + 2 (0.212807834148+0j) + 3 (-0.107033960521+0j) + 4 (0.212733089924+0j) + 5 (-2.88133461535e-10+0j) + 6 (4.98566708751e-11+0j) + 7 (-2.4098444594e-12+0j) + 8 (1.26476418227e-09+0j) + 9 (5.67339508706e-11+0j) + 1 1 1 7 1.0 + 1 (-0.235956326127+0j) + 2 (3.03344148574e-14+0j) + 3 (1.58530245951e-14+0j) + 4 (-1.60581979978e-14+0j) + 5 (7.61122989721e-13+0j) + 6 (2.33452805698e-11+0j) + 7 (3.74314329532e-11+0j) + 8 (2.2256588933e-11+0j) + 9 (1.97639512178e-13+0j) + 1 1 1 8 1.0 + 1 (1.04682963686e-11+0j) + 2 (-6.77108651266e-13+0j) + 3 (6.69558289021e-12+0j) + 4 (2.89371521536e-12+0j) + 5 (5.30278555441e-12+0j) + 6 (2.85151693924e-11+0j) + 7 (-0.252016574144+0j) + 8 (2.43019337293e-11+0j) + 9 (-1.19746096061e-06+0j) + 1 1 1 9 1.0 + 1 (6.32234444919e-13+0j) + 2 (6.85869638861e-10+0j) + 3 (-3.06170810926e-10+0j) + 4 (-6.01514726917e-10+0j) + 5 (-1.06212070118e-13+0j) + 6 (-9.95281079774e-11+0j) + 7 (1.16647797199e-07+0j) + 8 (9.74775676843e-11+0j) + 9 (0.536213874817+0j) + 1 1 1 10 0.999999880791 + 1 (-4.07331156652e-12+0j) + 2 (2.3644397204e-11+0j) + 3 (-4.47518931634e-11+0j) + 4 (-2.52596693562e-11+0j) + 5 (0.302658706903+0j) + 6 (-0.272032976151+0j) + 7 (-1.73649653684e-11+0j) + 8 (0.307451337576+0j) + 9 (3.87788939848e-10+0j) + 1 1 1 11 0.999999880791 + 1 (2.83432001827e-12+0j) + 2 (2.2007581521e-11+0j) + 3 (-2.52584693612e-12+0j) + 4 (-5.36919597324e-12+0j) + 5 (0.194245621562+0j) + 6 (0.492136180401+0j) + 7 (-2.82103312932e-10+0j) + 8 (0.207784846425+0j) + 9 (-1.91370655434e-10+0j) + 1 1 1 12 0.999999880791 + 1 (-1.65696172061e-11+0j) + 2 (8.40494410181e-11+0j) + 3 (5.75479663922e-11+0j) + 4 (-2.07143178478e-12+0j) + 5 (0.206281751394+0j) + 6 (0.144071593881+0j) + 7 (1.15135657952e-10+0j) + 8 (-0.441287636757+0j) + 9 (-4.28956037357e-10+0j) + 1 1 1 13 0.0 + 1 (-7.28873992412e-12+0j) + 2 (6.03183789808e-13+0j) + 3 (-6.80518792359e-13+0j) + 4 (5.59911871641e-13+0j) + 5 (5.75456269303e-08+0j) + 6 (5.02666239299e-07+0j) + 7 (-0.433548897505+0j) + 8 (5.73689817429e-07+0j) + 9 (-0.00024374849454+0j) + 1 1 1 14 0.0 + 1 (-6.68070243223e-12+0j) + 2 (1.61243457822e-12+0j) + 3 (1.29424266443e-11+0j) + 4 (-1.39104591561e-12+0j) + 5 (-5.42692255578e-08+0j) + 6 (-2.36565028899e-07+0j) + 7 (0.000260280212387+0j) + 8 (-3.55805468644e-07+0j) + 9 (-0.609749555588+0j) + 1 1 1 15 0.0 + 1 (7.1021539344e-12+0j) + 2 (5.65443213085e-11+0j) + 3 (2.78879315474e-11+0j) + 4 (1.21515393234e-11+0j) + 5 (-0.304784923792+0j) + 6 (0.272764354944+0j) + 7 (-7.15422339426e-12+0j) + 8 (-0.306354701519+0j) + 9 (6.51789733297e-11+0j) + 1 1 2 1 1.0 + 1 (-0.00598037568852+0j) + 2 (1.5077850535e-14+0j) + 3 (1.0677206054e-14+0j) + 4 (1.97231906371e-13+0j) + 5 (-1.00652851939e-12+0j) + 6 (2.17684391021e-13+0j) + 7 (-0.00134572328534+0j) + 8 (-1.52822303423e-11+0j) + 9 (0.00233086105436+0j) + 1 1 2 2 1.0 + 1 (-6.03819457542e-13+0j) + 2 (-1.05075132623e-11+0j) + 3 (-6.0537047597e-10+0j) + 4 (-0.281068205833+0j) + 5 (1.09501920674e-14+0j) + 6 (-2.39065603251e-12+0j) + 7 (1.1979662054e-12+0j) + 8 (6.0774857911e-14+0j) + 9 (-1.46288702181e-13+0j) + 1 1 2 3 1.0 + 1 (-6.54703851896e-12+0j) + 2 (-6.38537053094e-12+0j) + 3 (3.00932954771e-12+0j) + 4 (3.02188998922e-14+0j) + 5 (0.000858117768075+0j) + 6 (3.2133518936e-13+0j) + 7 (-6.83713372376e-12+0j) + 8 (0.00322221172974+0j) + 9 (1.15984504986e-11+0j) + 1 1 2 4 1.0 + 1 (1.47907109737e-12+0j) + 2 (2.74980407368e-12+0j) + 3 (-5.65612183825e-12+0j) + 4 (-7.83786860555e-15+0j) + 5 (0.00267312908545+0j) + 6 (6.09589798344e-13+0j) + 7 (3.90138821856e-13+0j) + 8 (-0.000711910950486+0j) + 9 (-6.7260883278e-13+0j) + 1 1 2 5 1.0 + 1 (9.4018183809e-14+0j) + 2 (-0.143154367805+0j) + 3 (-0.537784159184+0j) + 4 (1.15341247664e-09+0j) + 5 (2.66255984274e-13+0j) + 6 (1.77221251563e-10+0j) + 7 (-7.36422262147e-13+0j) + 8 (1.25513521018e-12+0j) + 9 (-2.8236365069e-13+0j) + 1 1 2 6 1.0 + 1 (1.01929322459e-13+0j) + 2 (0.923300385475+0j) + 3 (-0.245779469609+0j) + 4 (4.90822937849e-10+0j) + 5 (2.47073059711e-13+0j) + 6 (1.31789495983e-10+0j) + 7 (7.96263391594e-13+0j) + 8 (9.84610396687e-13+0j) + 9 (-2.73047995889e-13+0j) + 1 1 2 7 1.0 + 1 (-2.64871810466e-13+0j) + 2 (1.73027391026e-12+0j) + 3 (-3.78086928085e-12+0j) + 4 (0.0235886387527+0j) + 5 (4.30180543964e-12+0j) + 6 (1.97167185356e-10+0j) + 7 (-5.33678743558e-12+0j) + 8 (3.92877397282e-12+0j) + 9 (4.9872809875e-12+0j) + 1 1 2 8 1.0 + 1 (0.0517418459058+0j) + 2 (1.1550528871e-13+0j) + 3 (-1.44403477891e-13+0j) + 4 (-2.95904620251e-12+0j) + 5 (7.7946774469e-13+0j) + 6 (4.01332504556e-13+0j) + 7 (0.0437974371016+0j) + 8 (-3.42105233031e-11+0j) + 9 (-0.0758593827486+0j) + 1 1 2 9 1.0 + 1 (1.41008454912e-10+0j) + 2 (1.27520745699e-11+0j) + 3 (-2.85416273949e-11+0j) + 4 (-2.38795892782e-11+0j) + 5 (-1.29742421776e-13+0j) + 6 (2.59638888167e-09+0j) + 7 (-4.12899631153e-10+0j) + 8 (-1.92785173134e-13+0j) + 9 (6.85762446828e-10+0j) + 1 1 2 10 1.0 + 1 (1.23315552214e-10+0j) + 2 (5.55629923581e-13+0j) + 3 (8.29127565216e-13+0j) + 4 (7.37043412413e-12+0j) + 5 (1.62022337821e-12+0j) + 6 (2.06429029426e-09+0j) + 7 (-0.208394497633+0j) + 8 (1.19131310719e-11+0j) + 9 (-0.120316624641+0j) + 1 1 2 11 0.33495426178 + 1 (-3.72910129443e-08+0j) + 2 (-0.00687763048336+0j) + 3 (-0.0196169894189+0j) + 4 (6.69936467412e-11+0j) + 5 (1.1363266772e-08+0j) + 6 (-1.9125302515e-06+0j) + 7 (1.04188863759e-07+0j) + 8 (2.57025334349e-08+0j) + 9 (-1.80460503429e-07+0j) + 1 1 2 12 0.33495426178 + 1 (-1.28892256868e-08+0j) + 2 (0.0270253680646+0j) + 3 (-0.00914656557143+0j) + 4 (-1.86473747554e-09+0j) + 5 (2.67645461349e-09+0j) + 6 (-4.41984212785e-07+0j) + 7 (3.60119862819e-08+0j) + 8 (6.0887201947e-09+0j) + 9 (-6.23744682571e-08+0j) + 1 1 2 13 0.331712454557 + 1 (-2.08441761629e-08+0j) + 2 (-3.04451047706e-11+0j) + 3 (-8.97721341708e-10+0j) + 4 (-1.94140068605e-11+0j) + 5 (-0.207588717341+0j) + 6 (-1.17332547234e-06+0j) + 7 (5.814346693e-08+0j) + 8 (-0.643251478672+0j) + 9 (-1.00766655464e-07+0j) + 1 1 2 14 0.331712454557 + 1 (6.60683241449e-09+0j) + 2 (-1.97346414384e-12+0j) + 3 (1.74571218592e-10+0j) + 4 (1.48686385426e-09+0j) + 5 (0.294980049133+0j) + 6 (2.41546700863e-07+0j) + 7 (-1.84729440633e-08+0j) + 8 (-0.0920586884022+0j) + 9 (3.19914690294e-08+0j) + 1 1 2 15 0.0 + 1 (7.45835304627e-09+0j) + 2 (1.33346426349e-12+0j) + 3 (1.21552601318e-10+0j) + 4 (6.15458795039e-11+0j) + 5 (8.2679524338e-10+0j) + 6 (-0.490312516689+0j) + 7 (-2.06875316877e-08+0j) + 8 (1.83950443766e-09+0j) + 9 (3.54246907364e-08+0j) + 1 1 3 1 1.0 + 1 (2.66811017724e-10+0j) + 2 (-0.285989046097+0j) + 3 (-4.06777306283e-10+0j) + 4 (-0.351035743952+0j) + 5 (-5.05415098662e-10+0j) + 6 (-2.16353629456e-10+0j) + 7 (-2.27292545896e-10+0j) + 8 (2.08943029545e-10+0j) + 9 (-1.02848084216e-10+0j) + 1 1 3 2 1.0 + 1 (4.06256729646e-11+0j) + 2 (-0.391451835632+0j) + 3 (-3.69830242819e-11+0j) + 4 (0.334387660027+0j) + 5 (-3.97938244856e-11+0j) + 6 (1.27143517936e-09+0j) + 7 (-3.52614291932e-11+0j) + 8 (-1.16923259963e-09+0j) + 9 (5.88805726398e-10+0j) + 1 1 3 3 1.0 + 1 (1.70590375593e-12+0j) + 2 (-1.01271990793e-09+0j) + 3 (-1.99954393321e-11+0j) + 4 (-1.01173824874e-09+0j) + 5 (-1.76714881877e-12+0j) + 6 (5.03231456506e-10+0j) + 7 (-1.11630821774e-12+0j) + 8 (4.67023142381e-10+0j) + 9 (9.89007747226e-12+0j) + 1 1 3 4 1.0 + 1 (-1.06008572146e-12+0j) + 2 (-4.37678115972e-10+0j) + 3 (-0.991488218307+0j) + 4 (-4.43269837502e-10+0j) + 5 (3.5332438364e-11+0j) + 6 (-3.08225077406e-11+0j) + 7 (-4.58821305602e-12+0j) + 8 (-1.26393312483e-10+0j) + 9 (2.61714122596e-11+0j) + 1 1 3 5 1.0 + 1 (-7.93411863986e-11+0j) + 2 (-0.100643195212+0j) + 3 (5.31630073297e-10+0j) + 4 (-0.251786530018+0j) + 5 (4.91119367396e-10+0j) + 6 (-7.58077767227e-10+0j) + 7 (-1.37240585563e-09+0j) + 8 (5.00446795115e-10+0j) + 9 (-1.85246443185e-10+0j) + 1 1 3 6 1.0 + 1 (2.21479813656e-11+0j) + 2 (0.44000852108+0j) + 3 (-9.55602194597e-11+0j) + 4 (-0.374495238066+0j) + 5 (1.6275066364e-11+0j) + 6 (-2.41118036648e-09+0j) + 7 (3.82280623823e-10+0j) + 8 (2.38597896995e-09+0j) + 9 (-3.39897388013e-10+0j) + 1 1 3 7 1.0 + 1 (0.156690016389+0j) + 2 (-5.77135172986e-10+0j) + 3 (-2.52351247537e-11+0j) + 4 (-6.41493080877e-10+0j) + 5 (-8.12455809296e-08+0j) + 6 (1.77824510672e-09+0j) + 7 (0.380393445492+0j) + 8 (-1.88226767506e-09+0j) + 9 (3.42006867271e-09+0j) + 1 1 3 8 1.0 + 1 (-4.67422411887e-09+0j) + 2 (-4.42596154171e-10+0j) + 3 (-7.36038140159e-12+0j) + 4 (-1.88860330153e-10+0j) + 5 (-0.104010395706+0j) + 6 (6.92579771311e-10+0j) + 7 (-1.28076154127e-08+0j) + 8 (-7.02312652479e-10+0j) + 9 (1.61497301643e-10+0j) + 1 1 3 9 1.0 + 1 (-7.20834893511e-12+0j) + 2 (-9.13412540049e-11+0j) + 3 (2.79652856428e-10+0j) + 4 (-2.92293911297e-10+0j) + 5 (-4.26838946133e-11+0j) + 6 (-0.0949684306979+0j) + 7 (9.2595835513e-12+0j) + 8 (-0.0977245420218+0j) + 9 (1.63686730836e-10+0j) + 1 1 3 10 1.0 + 1 (1.65285959832e-12+0j) + 2 (-3.93579960289e-11+0j) + 3 (-3.44053951995e-11+0j) + 4 (-3.28687563278e-11+0j) + 5 (2.34615816358e-11+0j) + 6 (0.0457398146391+0j) + 7 (3.94025480646e-12+0j) + 8 (-0.0361167714+0j) + 9 (-9.45733602542e-10+0j) + 1 1 3 11 2.34442753229e-15 + 1 (7.9094560762e-12+0j) + 2 (0.0574727542698+0j) + 3 (-5.11488941479e-12+0j) + 4 (0.0355131849647+0j) + 5 (-1.20930858643e-12+0j) + 6 (-4.74510608584e-09+0j) + 7 (1.80872313654e-11+0j) + 8 (-5.33764410449e-09+0j) + 9 (-2.42190545396e-10+0j) + 1 1 3 12 2.34442753229e-15 + 1 (9.51514583271e-13+0j) + 2 (0.0491658523679+0j) + 3 (-7.21804235305e-13+0j) + 4 (-0.0668792575598+0j) + 5 (-1.1867076332e-12+0j) + 6 (9.87546711073e-10+0j) + 7 (-3.17102962812e-12+0j) + 8 (1.06777620079e-09+0j) + 9 (-1.14855180922e-09+0j) + 1 1 3 13 0.0 + 1 (-0.0341845154762+0j) + 2 (1.22120730195e-10+0j) + 3 (1.57537802248e-11+0j) + 4 (1.49011122885e-10+0j) + 5 (-6.90635033607e-07+0j) + 6 (-1.57010955348e-08+0j) + 7 (0.404764711857+0j) + 8 (-1.22455965368e-08+0j) + 9 (6.37200692211e-09+0j) + 1 1 3 14 0.0 + 1 (1.32163435751e-07+0j) + 2 (-2.02334989041e-11+0j) + 3 (-1.01056370303e-12+0j) + 4 (-1.59450768561e-11+0j) + 5 (-0.411342084408+0j) + 6 (-2.03409689092e-09+0j) + 7 (-1.56471378432e-06+0j) + 8 (-2.3273255545e-10+0j) + 9 (1.81415611422e-08+0j) + 1 1 3 15 0.0 + 1 (6.63985699756e-10+0j) + 2 (-5.08997601012e-11+0j) + 3 (5.55536476196e-12+0j) + 4 (8.50855982892e-11+0j) + 5 (-1.3528101972e-09+0j) + 6 (-2.67677613408e-08+0j) + 7 (-7.59894147606e-10+0j) + 8 (-1.49776457903e-08+0j) + 9 (0.280787736177+0j) + 1 1 4 1 1.0 + 1 (-1.45153767478e-12+0j) + 2 (-6.9263219292e-12+0j) + 3 (-2.57431385237e-11+0j) + 4 (-1.6211825285e-11+0j) + 5 (0.0105279069394+0j) + 6 (0.00264802761376+0j) + 7 (9.72806796055e-13+0j) + 8 (0.00264804414473+0j) + 9 (1.80845464472e-12+0j) + 1 1 4 2 1.0 + 1 (4.94613410559e-13+0j) + 2 (3.43926415125e-11+0j) + 3 (-7.01591605992e-12+0j) + 4 (1.76294673304e-11+0j) + 5 (-8.92941102393e-07+0j) + 6 (-0.0146547509357+0j) + 7 (1.91309251427e-12+0j) + 8 (0.0146580403671+0j) + 9 (9.96310781272e-13+0j) + 1 1 4 3 1.0 + 1 (-3.69620349952e-12+0j) + 2 (9.85110777674e-12+0j) + 3 (-3.92810003275e-12+0j) + 4 (1.73495818406e-11+0j) + 5 (0.00593415414914+0j) + 6 (-0.0117979217321+0j) + 7 (-7.01339594039e-13+0j) + 8 (-0.0117941536009+0j) + 9 (-1.46207232519e-12+0j) + 1 1 4 4 1.0 + 1 (-8.47975800804e-17+0j) + 2 (0.192846015096+0j) + 3 (0.766817748547+0j) + 4 (0.192848607898+0j) + 5 (4.05590329117e-13+0j) + 6 (9.46192383884e-14+0j) + 7 (1.86311101096e-12+0j) + 8 (1.8544203445e-13+0j) + 9 (-1.33180825309e-12+0j) + 1 1 4 5 1.0 + 1 (-1.24678771149e-15+0j) + 2 (-0.0103969946504+0j) + 3 (-0.000435740279499+0j) + 4 (0.0121088521555+0j) + 5 (3.68068206122e-14+0j) + 6 (1.9008087476e-13+0j) + 7 (4.53211296617e-12+0j) + 8 (3.33748239514e-15+0j) + 9 (-3.23300175693e-12+0j) + 1 1 4 6 1.0 + 1 (-8.17380187243e-15+0j) + 2 (0.315524727106+0j) + 3 (-0.158678367734+0j) + 4 (0.315408527851+0j) + 5 (4.81269551663e-14+0j) + 6 (-9.29875683289e-14+0j) + 7 (1.72382670204e-12+0j) + 8 (5.18745148833e-13+0j) + 9 (-1.21139632613e-12+0j) + 1 1 4 7 1.0 + 1 (-2.42158655866e-14+0j) + 2 (0.00553682120517+0j) + 3 (0.00423936778679+0j) + 4 (0.00325865345076+0j) + 5 (5.93074461069e-12+0j) + 6 (2.6605259662e-11+0j) + 7 (-4.88917968611e-11+0j) + 8 (-8.38994604585e-14+0j) + 9 (3.49194076432e-11+0j) + 1 1 4 8 1.0 + 1 (6.88413110628e-15+0j) + 2 (0.0191353503615+0j) + 3 (-9.15422060643e-05+0j) + 4 (-0.0198026318103+0j) + 5 (-5.88603332741e-11+0j) + 6 (1.43654801596e-11+0j) + 7 (-1.01161072574e-10+0j) + 8 (-7.17624432101e-11+0j) + 9 (6.99827487627e-11+0j) + 1 1 4 9 1.0 + 1 (-2.19936276392e-15+0j) + 2 (-0.0232065301389+0j) + 3 (0.0462493412197+0j) + 4 (-0.0230780951679+0j) + 5 (-3.19925093362e-11+0j) + 6 (-1.8288601536e-11+0j) + 7 (-9.46572681348e-13+0j) + 8 (-8.09280281677e-11+0j) + 9 (4.8174338867e-13+0j) + 1 1 4 10 1.0 + 1 (-1.05326587296e-12+0j) + 2 (-6.75922512405e-12+0j) + 3 (-3.45592109617e-12+0j) + 4 (1.57737121975e-11+0j) + 5 (0.00882188137621+0j) + 6 (0.513955414295+0j) + 7 (6.90211110488e-10+0j) + 8 (-0.502200305462+0j) + 9 (-3.18682330525e-10+0j) + 1 1 4 11 1.0 + 1 (-1.14027337919e-11+0j) + 2 (-4.32959701077e-12+0j) + 3 (-1.50278509255e-12+0j) + 4 (-1.45296465831e-11+0j) + 5 (0.267123103142+0j) + 6 (0.211121961474+0j) + 7 (-6.07842221001e-10+0j) + 8 (0.240775585175+0j) + 9 (-8.09869171725e-10+0j) + 1 1 4 12 1.0 + 1 (-1.51592349784e-11+0j) + 2 (-5.75307856909e-12+0j) + 3 (7.46681430336e-14+0j) + 4 (2.49880194661e-12+0j) + 5 (-0.542299985886+0j) + 6 (0.29036283493+0j) + 7 (-1.49718792919e-10+0j) + 8 (0.288223206997+0j) + 9 (-3.34052299711e-11+0j) + 1 1 4 13 0.0 + 1 (-3.29508920149e-11+0j) + 2 (7.15409502472e-12+0j) + 3 (-1.3536433259e-12+0j) + 4 (-2.56014150851e-11+0j) + 5 (-7.55296953453e-12+0j) + 6 (-6.26326204442e-12+0j) + 7 (-3.99453938371e-07+0j) + 8 (-9.12144405146e-12+0j) + 9 (2.87787628395e-07+0j) + 1 1 4 14 0.0 + 1 (1.71948930788e-11+0j) + 2 (3.27299732455e-12+0j) + 3 (1.16110359175e-11+0j) + 4 (1.64031722233e-11+0j) + 5 (1.88035378934e-10+0j) + 6 (3.72840008867e-10+0j) + 7 (-0.476100444794+0j) + 8 (-1.63635355266e-11+0j) + 9 (0.340294063091+0j) + 1 1 4 15 0.0 + 1 (4.42274298781e-12+0j) + 2 (4.26234941168e-15+0j) + 3 (-5.59111244241e-15+0j) + 4 (-3.97710767856e-14+0j) + 5 (4.26168128564e-10+0j) + 6 (1.15789329513e-10+0j) + 7 (0.331333458424+0j) + 8 (7.73285657729e-10+0j) + 9 (0.493307590485+0j) + 1 2 1 1 1.0 + 1 (9.88731015464e-13+0j) + 2 (-0.136187925935+0j) + 3 (-0.541458249092+0j) + 4 (-0.136179506779+0j) + 5 (2.7816085546e-10+0j) + 6 (-1.08455952552e-11+0j) + 7 (-3.63851527033e-12+0j) + 8 (-2.22813587025e-10+0j) + 9 (8.27317048202e-10+0j) + 1 2 1 2 1.0 + 1 (-1.33622030541e-12+0j) + 2 (0.490465968847+0j) + 3 (0.000148044447997+0j) + 4 (-0.491076499224+0j) + 5 (6.09018391273e-11+0j) + 6 (1.92857549375e-10+0j) + 7 (1.34828595771e-12+0j) + 8 (-1.18537613059e-09+0j) + 9 (7.1935041257e-10+0j) + 1 2 1 3 1.0 + 1 (-1.58871786576e-14+0j) + 2 (-0.226627990603+0j) + 3 (0.113661453128+0j) + 4 (-0.225286841393+0j) + 5 (8.95331975226e-10+0j) + 6 (-6.58012422328e-10+0j) + 7 (1.05459011749e-12+0j) + 8 (-9.71791869198e-10+0j) + 9 (1.27857624488e-09+0j) + 1 2 1 4 1.0 + 1 (2.19563906986e-12+0j) + 2 (-0.125075742602+0j) + 3 (-0.497293323278+0j) + 4 (-0.125075355172+0j) + 5 (1.71731059928e-10+0j) + 6 (-1.68502226061e-10+0j) + 7 (5.92621329613e-13+0j) + 8 (-5.16009457385e-10+0j) + 9 (-1.31706798245e-10+0j) + 1 2 1 5 1.0 + 1 (6.99499757163e-13+0j) + 2 (0.492355108261+0j) + 3 (0.00178143836092+0j) + 4 (-0.499439656734+0j) + 5 (-3.90798698957e-10+0j) + 6 (1.89144880314e-10+0j) + 7 (4.04202956912e-13+0j) + 8 (7.14625914e-10+0j) + 9 (5.94696444867e-11+0j) + 1 2 1 6 1.0 + 1 (4.69131949e-13+0j) + 2 (-0.354894012213+0j) + 3 (0.175998941064+0j) + 4 (-0.344859987497+0j) + 5 (-7.42421513156e-10+0j) + 6 (6.18815110265e-10+0j) + 7 (-1.89097522363e-12+0j) + 8 (8.56205606414e-10+0j) + 9 (4.39151319476e-12+0j) + 1 2 1 7 1.0 + 1 (0.0905620604753+0j) + 2 (-2.63734262158e-14+0j) + 3 (-1.35375150217e-13+0j) + 4 (4.98389146318e-15+0j) + 5 (-2.79991416337e-13+0j) + 6 (-9.03739583169e-12+0j) + 7 (-1.43010108963e-11+0j) + 8 (-8.7450290065e-12+0j) + 9 (-2.58083458033e-13+0j) + 1 2 1 8 1.0 + 1 (-1.11438566708e-11+0j) + 2 (-6.09371385817e-13+0j) + 3 (-5.55700190724e-12+0j) + 4 (-1.04093188062e-12+0j) + 5 (5.59160573746e-12+0j) + 6 (-4.21227913661e-11+0j) + 7 (0.268797963858+0j) + 8 (-3.73498280914e-11+0j) + 9 (-6.39563722871e-06+0j) + 1 2 1 9 1.0 + 1 (-1.64117661518e-13+0j) + 2 (-4.73232342202e-10+0j) + 3 (4.81994444357e-10+0j) + 4 (1.2759280299e-09+0j) + 5 (-1.41879932282e-12+0j) + 6 (-7.80755946006e-11+0j) + 7 (3.23599147123e-06+0j) + 8 (7.61563312413e-11+0j) + 9 (0.481488376856+0j) + 1 2 1 10 0.999999880791 + 1 (-5.7794247903e-13+0j) + 2 (4.59225574234e-11+0j) + 3 (-8.24402438676e-12+0j) + 4 (4.60891672049e-11+0j) + 5 (0.419742494822+0j) + 6 (0.239812806249+0j) + 7 (-1.93405527704e-10+0j) + 8 (0.1988299191+0j) + 9 (-2.70905502892e-11+0j) + 1 2 1 11 0.999999880791 + 1 (1.41466363363e-12+0j) + 2 (4.11023784452e-11+0j) + 3 (-2.86528353127e-11+0j) + 4 (3.09470071097e-12+0j) + 5 (0.0233814064413+0j) + 6 (-0.220031693578+0j) + 7 (-4.37929137398e-11+0j) + 8 (0.328735023737+0j) + 9 (2.28556701343e-10+0j) + 1 2 1 12 0.999999880791 + 1 (-1.28168916452e-11+0j) + 2 (8.96259975958e-12+0j) + 3 (3.65954662407e-11+0j) + 4 (2.7042666717e-11+0j) + 5 (-0.280716270208+0j) + 6 (0.320418030024+0j) + 7 (-2.65916538789e-10+0j) + 8 (0.276848196983+0j) + 9 (-2.08196784465e-12+0j) + 1 2 1 13 0.0 + 1 (1.06536359595e-11+0j) + 2 (9.02911643022e-13+0j) + 3 (-8.69366210965e-13+0j) + 4 (-1.16994597604e-12+0j) + 5 (-7.16024857184e-08+0j) + 6 (2.19906851839e-07+0j) + 7 (-0.609251976013+0j) + 8 (-1.03199731427e-07+0j) + 9 (-0.000609338865615+0j) + 1 2 1 14 0.0 + 1 (9.84700819148e-13+0j) + 2 (1.17075620032e-11+0j) + 3 (-6.71958582527e-12+0j) + 4 (7.02748840023e-12+0j) + 5 (-3.46340755186e-07+0j) + 6 (2.30454133998e-06+0j) + 7 (-0.000670426292345+0j) + 8 (-2.09413815355e-06+0j) + 9 (0.555842995644+0j) + 1 2 1 15 0.0 + 1 (-1.9429209977e-11+0j) + 2 (2.39803697732e-11+0j) + 3 (6.71239314132e-11+0j) + 4 (-4.12164018193e-11+0j) + 5 (0.422799855471+0j) + 6 (0.239135891199+0j) + 7 (3.17021166263e-11+0j) + 8 (0.198054671288+0j) + 9 (9.20913085373e-13+0j) + 1 2 2 1 1.0 + 1 (1.25430888549e-13+0j) + 2 (-2.43754027379e-11+0j) + 3 (-1.40059741582e-09+0j) + 4 (-0.650364220142+0j) + 5 (-5.36433137494e-12+0j) + 6 (-1.93397575732e-10+0j) + 7 (3.2017463767e-12+0j) + 8 (2.81386264116e-12+0j) + 9 (2.13658474593e-12+0j) + 1 2 2 2 1.0 + 1 (-0.00584243237972+0j) + 2 (2.48791652292e-14+0j) + 3 (3.43597153225e-14+0j) + 4 (-7.93655505898e-12+0j) + 5 (-2.06600334713e-13+0j) + 6 (7.32521031679e-13+0j) + 7 (-0.00131475250237+0j) + 8 (-1.18874519603e-11+0j) + 9 (0.00227721803822+0j) + 1 2 2 3 1.0 + 1 (2.50420317078e-13+0j) + 2 (0.0791588202119+0j) + 3 (0.297348201275+0j) + 4 (-6.37423669403e-10+0j) + 5 (5.112178042e-13+0j) + 6 (-6.91600769709e-12+0j) + 7 (2.81573995755e-14+0j) + 8 (1.07356804653e-13+0j) + 9 (-5.77754464821e-14+0j) + 1 2 2 4 1.0 + 1 (8.82964220402e-14+0j) + 2 (0.197364106774+0j) + 3 (-0.0525454431772+0j) + 4 (1.04138073165e-10+0j) + 5 (5.04014724108e-14+0j) + 6 (2.08635574095e-11+0j) + 7 (2.30685797884e-14+0j) + 8 (-9.99238737001e-14+0j) + 9 (-4.23911292625e-14+0j) + 1 2 2 5 1.0 + 1 (-2.26231585548e-11+0j) + 2 (4.17454569177e-12+0j) + 3 (-1.16587564256e-11+0j) + 4 (1.33253868009e-13+0j) + 5 (0.00266476790421+0j) + 6 (1.88360507747e-11+0j) + 7 (-4.36893750344e-12+0j) + 8 (0.0100104548037+0j) + 9 (9.24139324093e-12+0j) + 1 2 2 6 1.0 + 1 (7.85729988018e-12+0j) + 2 (-7.76789570167e-12+0j) + 3 (-1.23869285055e-12+0j) + 4 (-1.45610357539e-12+0j) + 5 (0.0138182183728+0j) + 6 (-4.72147251851e-11+0j) + 7 (1.60351267854e-12+0j) + 8 (-0.00367842870764+0j) + 9 (-2.88247117147e-12+0j) + 1 2 2 7 1.0 + 1 (-0.0669187530875+0j) + 2 (1.20337225427e-13+0j) + 3 (-1.25220946351e-13+0j) + 4 (1.76961431619e-11+0j) + 5 (1.66191561381e-12+0j) + 6 (-3.34286452686e-11+0j) + 7 (-0.0566446557641+0j) + 8 (3.82996585835e-11+0j) + 9 (0.0981114208698+0j) + 1 2 2 8 1.0 + 1 (-4.08740992441e-11+0j) + 2 (4.32066720658e-15+0j) + 3 (5.68762485026e-12+0j) + 4 (-0.0511018745601+0j) + 5 (-3.5850419855e-12+0j) + 6 (1.98602512214e-09+0j) + 7 (-3.48296426422e-11+0j) + 8 (1.18607155347e-11+0j) + 9 (5.93097307378e-11+0j) + 1 2 2 9 1.0 + 1 (4.20877527274e-10+0j) + 2 (9.81067546707e-16+0j) + 3 (6.1550466499e-15+0j) + 4 (7.42999273218e-11+0j) + 5 (-5.83470381385e-12+0j) + 6 (-1.27803616579e-08+0j) + 7 (0.649053037167+0j) + 8 (-3.67648932131e-11+0j) + 9 (0.374730944633+0j) + 1 2 2 10 1.0 + 1 (3.74944908454e-10+0j) + 2 (-7.51920498521e-14+0j) + 3 (-5.42775459994e-13+0j) + 4 (2.66533791565e-11+0j) + 5 (-4.64907355235e-13+0j) + 6 (-9.64004787107e-09+0j) + 7 (-1.16005716144e-09+0j) + 8 (4.47930077361e-13+0j) + 9 (1.79586534532e-09+0j) + 1 2 2 11 0.33495426178 + 1 (-1.77237668986e-09+0j) + 2 (4.60041102435e-11+0j) + 3 (-5.39577479919e-11+0j) + 4 (8.21983636712e-09+0j) + 5 (0.197168424726+0j) + 6 (-5.16015234098e-07+0j) + 7 (5.05385688854e-09+0j) + 8 (0.634659051895+0j) + 9 (-8.69501981526e-09+0j) + 1 2 2 12 0.33495426178 + 1 (-2.80813949871e-08+0j) + 2 (-5.22752778565e-11+0j) + 3 (1.02108863032e-10+0j) + 4 (8.13479728023e-10+0j) + 5 (-0.791767835617+0j) + 6 (1.44749287756e-06+0j) + 7 (7.84887248528e-08+0j) + 8 (0.251498311758+0j) + 9 (-1.35937355594e-07+0j) + 1 2 2 13 0.331712454557 + 1 (9.68986579863e-09+0j) + 2 (-0.00205889553763+0j) + 3 (-0.00618385057896+0j) + 4 (-3.94141297377e-09+0j) + 5 (-7.48552064778e-09+0j) + 6 (4.1852325694e-07+0j) + 7 (-2.70736411068e-08+0j) + 8 (-5.08754538497e-10+0j) + 9 (4.68942396026e-08+0j) + 1 2 2 14 0.331712454557 + 1 (-1.68583937921e-08+0j) + 2 (0.00281059392728+0j) + 3 (-0.000990817439742+0j) + 4 (1.42052938856e-10+0j) + 5 (-2.40311610611e-08+0j) + 6 (1.31968943151e-06+0j) + 7 (4.709757917e-08+0j) + 8 (1.18716203534e-09+0j) + 9 (-8.15779017671e-08+0j) + 1 2 2 15 0.0 + 1 (-3.24880455871e-09+0j) + 2 (6.36751068539e-12+0j) + 3 (-8.82057187707e-12+0j) + 4 (-2.62145583019e-10+0j) + 5 (-2.82987810962e-09+0j) + 6 (0.505213439465+0j) + 7 (9.0775431616e-09+0j) + 8 (7.4751510537e-11+0j) + 9 (-1.53293786553e-08+0j) + 1 2 3 1 1.0 + 1 (-1.10735261238e-10+0j) + 2 (0.0420355536044+0j) + 3 (2.67443678315e-10+0j) + 4 (0.376088380814+0j) + 5 (1.49598722299e-10+0j) + 6 (1.21393106678e-09+0j) + 7 (9.21303450196e-11+0j) + 8 (-1.2652889847e-09+0j) + 9 (-9.7160923751e-10+0j) + 1 2 3 2 1.0 + 1 (-1.93435059637e-10+0j) + 2 (0.448210120201+0j) + 3 (4.43980713305e-10+0j) + 4 (0.247180059552+0j) + 5 (2.28039490069e-10+0j) + 6 (-7.74784514324e-10+0j) + 7 (1.62088342748e-10+0j) + 8 (8.02600486072e-10+0j) + 9 (6.58303245249e-10+0j) + 1 2 3 3 1.0 + 1 (1.1872471322e-12+0j) + 2 (3.14697212733e-10+0j) + 3 (0.71157848835+0j) + 4 (3.14687498282e-10+0j) + 5 (1.52533313671e-12+0j) + 6 (1.09951669991e-09+0j) + 7 (-9.35650753923e-13+0j) + 8 (1.05972952635e-09+0j) + 9 (-1.41632400252e-11+0j) + 1 2 3 4 1.0 + 1 (-9.78289823282e-13+0j) + 2 (9.73004454785e-10+0j) + 3 (-9.61066382726e-12+0j) + 4 (9.72565583623e-10+0j) + 5 (-1.2795894986e-12+0j) + 6 (6.18875728442e-10+0j) + 7 (-1.33331011162e-11+0j) + 8 (7.0701117183e-10+0j) + 9 (5.33343126607e-11+0j) + 1 2 3 5 1.0 + 1 (-7.80957817945e-13+0j) + 2 (-0.219752043486+0j) + 3 (4.28416885301e-11+0j) + 4 (0.191523402929+0j) + 5 (-7.63042615204e-11+0j) + 6 (-3.33474248215e-09+0j) + 7 (-1.96551368931e-11+0j) + 8 (3.36665606504e-09+0j) + 9 (8.81131889674e-10+0j) + 1 2 3 6 1.0 + 1 (-7.09892908346e-12+0j) + 2 (-0.429317235947+0j) + 3 (1.31510180523e-09+0j) + 4 (-0.442813664675+0j) + 5 (1.25611443469e-09+0j) + 6 (6.24347101796e-11+0j) + 7 (-1.3140602495e-10+0j) + 8 (-9.92758653062e-11+0j) + 9 (1.11427249372e-10+0j) + 1 2 3 7 1.0 + 1 (1.57059840689e-08+0j) + 2 (-1.37137601275e-09+0j) + 3 (-4.95205330735e-13+0j) + 4 (-1.30496269346e-09+0j) + 5 (-0.290324598551+0j) + 6 (5.54082113524e-10+0j) + 7 (3.51083819794e-08+0j) + 8 (6.92462476248e-11+0j) + 9 (-1.57000901169e-09+0j) + 1 2 3 8 1.0 + 1 (0.0408815592527+0j) + 2 (-2.79712225604e-10+0j) + 3 (-2.39945623049e-13+0j) + 4 (-2.73130823514e-10+0j) + 5 (2.16924149754e-08+0j) + 6 (1.8808822555e-10+0j) + 7 (0.0992535129189+0j) + 8 (-3.48399614714e-10+0j) + 9 (-2.56908466723e-10+0j) + 1 2 3 9 1.0 + 1 (-2.8620996198e-11+0j) + 2 (2.16107843426e-11+0j) + 3 (3.63246894586e-14+0j) + 4 (-1.7546825104e-11+0j) + 5 (-1.94911961571e-10+0j) + 6 (-0.411598235369+0j) + 7 (5.03880895342e-11+0j) + 8 (-0.411072939634+0j) + 9 (-1.39121006382e-10+0j) + 1 2 3 10 1.0 + 1 (2.21996596453e-12+0j) + 2 (3.91921564646e-11+0j) + 3 (6.87214770766e-16+0j) + 4 (3.20438432733e-11+0j) + 5 (-9.24925414036e-12+0j) + 6 (-0.162733390927+0j) + 7 (9.81840216768e-12+0j) + 8 (0.134129524231+0j) + 9 (-2.81372397604e-10+0j) + 1 2 3 11 2.34442753229e-15 + 1 (-2.69880228191e-13+0j) + 2 (0.0533290468156+0j) + 3 (-7.33179754803e-16+0j) + 4 (-0.0533141456544+0j) + 5 (1.37820993767e-12+0j) + 6 (9.22154241856e-10+0j) + 7 (-1.39718270997e-14+0j) + 8 (8.17652001661e-10+0j) + 9 (2.77060019371e-09+0j) + 1 2 3 12 2.34442753229e-15 + 1 (2.36639288893e-12+0j) + 2 (-0.000512628233992+0j) + 3 (2.20332365092e-13+0j) + 4 (-0.00398652348667+0j) + 5 (-3.72081324085e-11+0j) + 6 (-2.64170161302e-08+0j) + 7 (2.04623514313e-12+0j) + 8 (-2.53903795766e-08+0j) + 9 (-1.86970591787e-10+0j) + 1 2 3 13 0.0 + 1 (1.05652748772e-08+0j) + 2 (-1.88248125421e-10+0j) + 3 (-4.66936600113e-16+0j) + 4 (-1.77351536235e-10+0j) + 5 (0.0327458381653+0j) + 6 (-1.10011033616e-09+0j) + 7 (-1.25114951288e-07+0j) + 8 (-8.13986766879e-10+0j) + 9 (-2.98078051131e-09+0j) + 1 2 3 14 0.0 + 1 (-0.0479087531567+0j) + 2 (-2.31010384433e-11+0j) + 3 (2.89849195306e-16+0j) + 4 (-1.9047673161e-11+0j) + 5 (9.68901531451e-07+0j) + 6 (-7.91755283558e-09+0j) + 7 (0.567170739174+0j) + 8 (-8.45722336607e-09+0j) + 9 (5.55395329727e-09+0j) + 1 2 3 15 0.0 + 1 (5.18410765704e-11+0j) + 2 (3.58919560739e-11+0j) + 3 (-6.91534977611e-15+0j) + 4 (-6.91944626596e-11+0j) + 5 (-1.74892079985e-11+0j) + 6 (4.41066561052e-08+0j) + 7 (-9.18347273227e-11+0j) + 8 (6.53190070921e-08+0j) + 9 (-0.278294891119+0j) + 1 2 4 1 1.0 + 1 (-2.04361301373e-14+0j) + 2 (0.181076094508+0j) + 3 (0.719881176949+0j) + 4 (0.181071415544+0j) + 5 (3.64056285389e-15+0j) + 6 (-2.44300836071e-13+0j) + 7 (-2.62085790353e-13+0j) + 8 (-1.18790719449e-13+0j) + 9 (2.19543133673e-13+0j) + 1 2 4 2 1.0 + 1 (-3.84294138666e-14+0j) + 2 (0.0301896501333+0j) + 3 (-0.0015673461603+0j) + 4 (-0.023957779631+0j) + 5 (3.6144706477e-13+0j) + 6 (2.13428873777e-14+0j) + 7 (-8.55134214307e-13+0j) + 8 (-8.02696884655e-13+0j) + 9 (5.59944126656e-13+0j) + 1 2 4 3 1.0 + 1 (-6.46452292738e-14+0j) + 2 (0.224409326911+0j) + 3 (-0.11310787499+0j) + 4 (0.225270971656+0j) + 5 (-1.15487006351e-13+0j) + 6 (-2.6846247122e-13+0j) + 7 (8.53804467448e-14+0j) + 8 (-5.66149828841e-13+0j) + 9 (-1.0085945886e-13+0j) + 1 2 4 4 1.0 + 1 (-1.73747369031e-13+0j) + 2 (-1.27273105249e-12+0j) + 3 (7.25456749794e-13+0j) + 4 (-1.59731481514e-11+0j) + 5 (-0.0142472404987+0j) + 6 (-0.00358291412704+0j) + 7 (-5.46697886614e-12+0j) + 8 (-0.00358301843517+0j) + 9 (-1.83243979886e-12+0j) + 1 2 4 5 1.0 + 1 (1.08205263326e-12+0j) + 2 (3.76343539665e-11+0j) + 3 (-4.2112663183e-12+0j) + 4 (-1.37897115601e-11+0j) + 5 (-0.000166864294442+0j) + 6 (0.00770714180544+0j) + 7 (-4.22621763974e-11+0j) + 8 (-0.00704311486334+0j) + 9 (6.77790245804e-12+0j) + 1 2 4 6 1.0 + 1 (-1.16683811051e-12+0j) + 2 (4.28876344161e-11+0j) + 3 (-9.19053678647e-13+0j) + 4 (1.16618607132e-11+0j) + 5 (-0.0067055253312+0j) + 6 (0.0131478980184+0j) + 7 (2.1552737893e-12+0j) + 8 (0.013515420258+0j) + 9 (2.33704006668e-12+0j) + 1 2 4 7 1.0 + 1 (2.02221191181e-11+0j) + 2 (-5.7390984326e-12+0j) + 3 (-2.19966211044e-12+0j) + 4 (-2.42791012989e-11+0j) + 5 (-0.39950889349+0j) + 6 (-0.378997415304+0j) + 7 (-6.27900675898e-10+0j) + 8 (-0.418780267239+0j) + 9 (1.84475074105e-10+0j) + 1 2 4 8 1.0 + 1 (1.41878804712e-12+0j) + 2 (5.85217464766e-12+0j) + 3 (5.22380316087e-12+0j) + 4 (-1.47000606132e-11+0j) + 5 (0.015604111366+0j) + 6 (0.484823346138+0j) + 7 (-1.51078527466e-09+0j) + 8 (-0.449453800917+0j) + 9 (3.13087611392e-10+0j) + 1 2 4 9 1.0 + 1 (-2.73745501093e-12+0j) + 2 (4.22386084442e-12+0j) + 3 (-1.85046761443e-13+0j) + 4 (-1.4901448131e-12+0j) + 5 (-0.103680677712+0j) + 6 (0.0461787283421+0j) + 7 (-1.64474406317e-11+0j) + 8 (0.0568875670433+0j) + 9 (-1.32636577502e-12+0j) + 1 2 4 10 1.0 + 1 (-1.40190949263e-14+0j) + 2 (0.0279122646898+0j) + 3 (0.027984123677+0j) + 4 (0.0279665701091+0j) + 5 (-9.31525412362e-11+0j) + 6 (-6.11138431528e-11+0j) + 7 (-7.13143016862e-11+0j) + 8 (-8.98923505077e-11+0j) + 9 (4.44518623299e-11+0j) + 1 2 4 11 1.0 + 1 (7.71136016912e-14+0j) + 2 (0.00201341649517+0j) + 3 (0.00011974638619+0j) + 4 (-0.00220751808956+0j) + 5 (-1.07293019955e-11+0j) + 6 (1.2607276334e-11+0j) + 7 (-4.50839199306e-10+0j) + 8 (3.66564174847e-11+0j) + 9 (2.75372891156e-10+0j) + 1 2 4 12 1.0 + 1 (1.08428653697e-14+0j) + 2 (0.0100369704887+0j) + 3 (-0.0200232509524+0j) + 4 (0.0100108478218+0j) + 5 (-1.88834260728e-11+0j) + 6 (-2.76756395579e-12+0j) + 7 (-3.0863495093e-10+0j) + 8 (-5.46123458955e-11+0j) + 9 (1.32291580468e-10+0j) + 1 2 4 13 0.0 + 1 (2.86426993235e-11+0j) + 2 (1.23581180012e-12+0j) + 3 (1.3160825511e-12+0j) + 4 (1.44168899908e-12+0j) + 5 (5.76854258805e-11+0j) + 6 (-1.16527967831e-10+0j) + 7 (-0.386936753988+0j) + 8 (1.54846080402e-10+0j) + 9 (-0.780653834343+0j) + 1 2 4 14 0.0 + 1 (2.02952273043e-11+0j) + 2 (3.20006868226e-11+0j) + 3 (2.43635823322e-11+0j) + 4 (3.41702152684e-11+0j) + 5 (-6.63936405854e-11+0j) + 6 (-2.8563332255e-10+0j) + 7 (0.0701056420803+0j) + 8 (2.07337647051e-10+0j) + 9 (-0.0388682708144+0j) + 1 2 4 15 0.0 + 1 (7.13792957033e-13+0j) + 2 (2.80524284357e-11+0j) + 3 (3.03937257307e-11+0j) + 4 (3.73449639268e-11+0j) + 5 (7.90441930659e-14+0j) + 6 (4.81669337662e-13+0j) + 7 (-6.54443065287e-05+0j) + 8 (-3.1292129261e-13+0j) + 9 (3.62839346053e-05+0j) + 2 1 1 1 1.0 + 1 (-5.98405168733e-13+0j) + 2 (-0.145225271583+0j) + 3 (-0.577413082123+0j) + 4 (-0.145227968693+0j) + 5 (-5.25932408735e-10+0j) + 6 (3.68463570766e-09+0j) + 7 (-1.78844688625e-12+0j) + 8 (1.25053201128e-09+0j) + 9 (-1.0182145127e-09+0j) + 2 1 1 2 1.0 + 1 (1.70116091353e-12+0j) + 2 (0.313610136509+0j) + 3 (-0.000187059558812+0j) + 4 (-0.312872827053+0j) + 5 (7.59111604956e-14+0j) + 6 (2.16828555111e-09+0j) + 7 (-2.21943145286e-12+0j) + 8 (1.50023127254e-09+0j) + 9 (-5.9529947638e-10+0j) + 2 1 1 3 1.0 + 1 (-2.28467825171e-13+0j) + 2 (-0.465584695339+0j) + 3 (0.234330430627+0j) + 4 (-0.466092973948+0j) + 5 (-9.65257096475e-10+0j) + 6 (-6.42902953096e-10+0j) + 7 (-1.77913239696e-12+0j) + 8 (-3.53371576445e-09+0j) + 9 (2.29333441126e-10+0j) + 2 1 1 4 1.0 + 1 (1.13669056806e-12+0j) + 2 (-0.151247873902+0j) + 3 (-0.601360917091+0j) + 4 (-0.151256725192+0j) + 5 (4.47695325256e-10+0j) + 6 (-5.11410414017e-10+0j) + 7 (9.17426182766e-13+0j) + 8 (-7.45081107922e-10+0j) + 9 (6.81825082505e-11+0j) + 2 1 1 5 1.0 + 1 (-8.67219273823e-13+0j) + 2 (-0.251358956099+0j) + 3 (-2.59397202171e-05+0j) + 4 (0.251422643661+0j) + 5 (-2.78213813099e-10+0j) + 6 (-3.00355712524e-11+0j) + 7 (4.97840592535e-13+0j) + 8 (-7.67934413975e-12+0j) + 9 (-1.92325218251e-11+0j) + 2 1 1 6 1.0 + 1 (1.27779048193e-12+0j) + 2 (0.212705567479+0j) + 3 (-0.106982521713+0j) + 4 (0.212630853057+0j) + 5 (2.82772083526e-10+0j) + 6 (-6.13061199028e-11+0j) + 7 (2.40743449481e-12+0j) + 8 (-1.2666664384e-09+0j) + 9 (-5.40022714046e-11+0j) + 2 1 1 7 1.0 + 1 (-0.235957160592+0j) + 2 (-2.7179657586e-14+0j) + 3 (-1.88748459746e-15+0j) + 4 (2.75491994262e-14+0j) + 5 (3.24034215801e-14+0j) + 6 (2.33905776692e-11+0j) + 7 (3.71143046851e-11+0j) + 8 (2.39450924366e-11+0j) + 9 (-3.08850248978e-13+0j) + 2 1 1 8 1.0 + 1 (-1.0967123043e-11+0j) + 2 (6.79378916405e-13+0j) + 3 (-6.72721123599e-12+0j) + 4 (-2.88842148984e-12+0j) + 5 (-5.29939330265e-12+0j) + 6 (-2.8447143946e-11+0j) + 7 (0.252023369074+0j) + 8 (-2.42095926639e-11+0j) + 9 (1.19749336136e-06+0j) + 2 1 1 9 1.0 + 1 (-4.85864170077e-13+0j) + 2 (-6.86208201373e-10+0j) + 3 (3.06317637921e-10+0j) + 4 (6.01806771083e-10+0j) + 5 (1.03722592852e-13+0j) + 6 (9.95305851625e-11+0j) + 7 (-1.16650944904e-07+0j) + 8 (-9.75025477024e-11+0j) + 9 (-0.536228358746+0j) + 2 1 1 10 0.999999880791 + 1 (-4.09378130353e-12+0j) + 2 (-2.36542660459e-11+0j) + 3 (4.47741323184e-11+0j) + 4 (2.52704055598e-11+0j) + 5 (0.302693545818+0j) + 6 (-0.272064089775+0j) + 7 (-1.70910161024e-11+0j) + 8 (0.307486176491+0j) + 9 (3.87791909695e-10+0j) + 2 1 1 11 0.999999880791 + 1 (-8.88810726407e-13+0j) + 2 (-2.20055831196e-11+0j) + 3 (2.4996647547e-12+0j) + 4 (5.39878385053e-12+0j) + 5 (0.194238886237+0j) + 6 (0.492119252682+0j) + 7 (-2.72903893928e-10+0j) + 8 (0.207777649164+0j) + 9 (-1.91427471097e-10+0j) + 2 1 1 12 0.999999880791 + 1 (8.08631633875e-12+0j) + 2 (-8.40969932581e-11+0j) + 3 (-5.75695498217e-11+0j) + 4 (2.04494168994e-12+0j) + 5 (0.206274867058+0j) + 6 (0.144066423178+0j) + 7 (1.0698204822e-10+0j) + 8 (-0.441272199154+0j) + 9 (-4.2912565168e-10+0j) + 2 1 1 13 0.0 + 1 (-2.66919624424e-12+0j) + 2 (-6.03439607311e-13+0j) + 3 (6.82876064723e-13+0j) + 4 (-5.60083121375e-13+0j) + 5 (-5.75472292041e-08+0j) + 6 (-5.03049022882e-07+0j) + 7 (-0.433541625738+0j) + 8 (-5.74071293613e-07+0j) + 9 (-0.000243744420004+0j) + 2 1 1 14 0.0 + 1 (-9.83207612548e-12+0j) + 2 (-1.60227538702e-12+0j) + 3 (-1.29427675175e-11+0j) + 4 (1.39444445574e-12+0j) + 5 (5.42279146032e-08+0j) + 6 (2.35743826238e-07+0j) + 7 (0.000260275846813+0j) + 8 (3.56775359478e-07+0j) + 9 (-0.609739363194+0j) + 2 1 1 15 0.0 + 1 (-7.65151223631e-12+0j) + 2 (-5.65687358067e-11+0j) + 3 (-2.79022794453e-11+0j) + 4 (-1.21609215753e-11+0j) + 5 (0.304749548435+0j) + 6 (-0.272732704878+0j) + 7 (-2.19788900621e-12+0j) + 8 (0.306319177151+0j) + 9 (-5.61973141633e-11+0j) + 2 1 2 1 1.0 + 1 (7.90321638428e-13+0j) + 2 (3.42822714661e-11+0j) + 3 (1.98109351146e-09+0j) + 4 (0.919871687889+0j) + 5 (2.89776218124e-15+0j) + 6 (-1.56676456748e-13+0j) + 7 (-4.70001511668e-12+0j) + 8 (-5.26536008804e-14+0j) + 9 (-3.13211501006e-12+0j) + 2 1 2 2 1.0 + 1 (-0.0157097131014+0j) + 2 (8.00821900147e-16+0j) + 3 (4.12832914826e-14+0j) + 4 (3.65119254275e-11+0j) + 5 (-5.3945959028e-13+0j) + 6 (2.73249326811e-12+0j) + 7 (-0.00353523693047+0j) + 8 (-3.19766713108e-11+0j) + 9 (0.00612320983782+0j) + 2 1 2 3 1.0 + 1 (-4.36317621573e-13+0j) + 2 (-0.249844402075+0j) + 3 (-0.938146591187+0j) + 4 (2.01071759243e-09+0j) + 5 (-7.13608385165e-14+0j) + 6 (-4.03424933433e-13+0j) + 7 (-6.16895857314e-14+0j) + 8 (-2.75922270058e-14+0j) + 9 (9.83701510006e-14+0j) + 2 1 2 4 1.0 + 1 (2.38917789226e-14+0j) + 2 (-0.944728374481+0j) + 3 (0.251596957445+0j) + 4 (-5.02271557679e-10+0j) + 5 (-1.49000634015e-14+0j) + 6 (-6.36015708416e-13+0j) + 7 (7.17319084041e-15+0j) + 8 (-6.08015496132e-14+0j) + 9 (-9.17582660244e-15+0j) + 2 1 2 5 1.0 + 1 (2.87717922404e-11+0j) + 2 (5.72842598009e-12+0j) + 3 (-1.45561210654e-12+0j) + 4 (-1.71646195385e-14+0j) + 5 (-0.00341689749621+0j) + 6 (-1.83917020502e-10+0j) + 7 (2.48138714437e-11+0j) + 8 (-0.012835948728+0j) + 9 (-3.10633398344e-12+0j) + 2 1 2 6 1.0 + 1 (2.22087474279e-12+0j) + 2 (2.15776658694e-12+0j) + 3 (-8.0592416421e-12+0j) + 4 (-1.347892084e-14+0j) + 5 (0.00419730180874+0j) + 6 (-1.38160496932e-10+0j) + 7 (1.41778004267e-11+0j) + 8 (-0.00111727416515+0j) + 9 (4.3249379772e-12+0j) + 2 1 2 7 1.0 + 1 (-0.217153444886+0j) + 2 (-4.4226798737e-14+0j) + 3 (-1.73286583108e-13+0j) + 4 (2.21926340152e-12+0j) + 5 (-6.84435320919e-12+0j) + 6 (-2.26150542737e-10+0j) + 7 (-0.183813691139+0j) + 8 (1.54135842978e-10+0j) + 9 (0.318374633789+0j) + 2 1 2 8 1.0 + 1 (3.96887470805e-12+0j) + 2 (-2.15857442597e-13+0j) + 3 (-1.05855931659e-11+0j) + 4 (0.094196356833+0j) + 5 (1.88857241477e-12+0j) + 6 (5.70908077757e-12+0j) + 7 (4.55049583084e-12+0j) + 8 (6.67889745246e-12+0j) + 9 (-5.88005989385e-12+0j) + 2 1 2 9 1.0 + 1 (1.7197514246e-10+0j) + 2 (6.52045592219e-16+0j) + 3 (2.8334406168e-15+0j) + 4 (1.44389326884e-11+0j) + 5 (2.12950382154e-12+0j) + 6 (-2.56051091441e-09+0j) + 7 (-0.242808356881+0j) + 8 (1.45383097921e-11+0j) + 9 (-0.140185475349+0j) + 2 1 2 10 1.0 + 1 (8.73618885566e-11+0j) + 2 (-2.18767725831e-13+0j) + 3 (-1.62358819965e-12+0j) + 4 (-1.49735779331e-10+0j) + 5 (7.81441629612e-14+0j) + 6 (-2.02210115319e-09+0j) + 7 (-2.74350431262e-10+0j) + 8 (1.27429262888e-13+0j) + 9 (4.13145545552e-10+0j) + 2 1 2 11 0.33495426178 + 1 (-3.67290304837e-08+0j) + 2 (-1.18240270006e-11+0j) + 3 (-9.14918751871e-10+0j) + 4 (1.94376632845e-11+0j) + 5 (0.202178627253+0j) + 6 (1.98972134058e-06+0j) + 7 (1.02718516359e-07+0j) + 8 (0.650381684303+0j) + 9 (-1.7785414741e-07+0j) + 2 1 2 12 0.33495426178 + 1 (-1.22570336103e-08+0j) + 2 (3.18041556632e-12+0j) + 3 (-2.05267691733e-10+0j) + 4 (-1.95126648173e-09+0j) + 5 (0.49007627368+0j) + 6 (4.59874144099e-07+0j) + 7 (3.42172832291e-08+0j) + 8 (-0.14710496366+0j) + 9 (-5.92726365767e-08+0j) + 2 1 2 13 0.331712454557 + 1 (-2.13749160594e-08+0j) + 2 (0.00671056378633+0j) + 3 (0.0200079120696+0j) + 4 (1.61437530011e-11+0j) + 5 (1.32316966273e-08+0j) + 6 (1.22082701637e-06+0j) + 7 (5.9717997658e-08+0j) + 8 (2.54106744535e-08+0j) + 9 (-1.0343470791e-07+0j) + 2 1 2 14 0.331712454557 + 1 (6.21995210892e-09+0j) + 2 (0.0319043137133+0j) + 3 (-0.0105099733919+0j) + 4 (1.48712830939e-09+0j) + 5 (-2.75196021526e-09+0j) + 6 (-2.5131450343e-07+0j) + 7 (-1.73785021929e-08+0j) + 8 (-5.40489608625e-09+0j) + 9 (3.01001357172e-08+0j) + 2 1 2 15 0.0 + 1 (7.43451744611e-09+0j) + 2 (-2.31846117825e-12+0j) + 3 (-7.5891862239e-11+0j) + 4 (7.69447214277e-11+0j) + 5 (-1.47090484237e-09+0j) + 6 (-0.470269232988+0j) + 7 (-2.06139141312e-08+0j) + 8 (-2.94937141376e-09+0j) + 9 (3.5312538671e-08+0j) + 2 1 3 1 1.0 + 1 (-2.9101651644e-10+0j) + 2 (-0.351152598858+0j) + 3 (-4.06772449058e-10+0j) + 4 (-0.286084234715+0j) + 5 (3.88833631959e-10+0j) + 6 (2.06075045917e-10+0j) + 7 (2.44012199335e-10+0j) + 8 (-2.23411997236e-10+0j) + 9 (1.4613521504e-10+0j) + 2 1 3 2 1.0 + 1 (-2.20001551698e-11+0j) + 2 (0.334498971701+0j) + 3 (-3.57032112208e-11+0j) + 4 (-0.391582161188+0j) + 5 (5.31318253283e-11+0j) + 6 (-1.17907783537e-09+0j) + 7 (1.82515079439e-11+0j) + 8 (1.2628308399e-09+0j) + 9 (-8.65117588678e-10+0j) + 2 1 3 3 1.0 + 1 (-7.26080924985e-13+0j) + 2 (4.1876532797e-10+0j) + 3 (0.946400523186+0j) + 4 (4.19563966902e-10+0j) + 5 (7.60662908529e-13+0j) + 6 (4.6763115602e-10+0j) + 7 (5.96460814767e-13+0j) + 8 (5.03487307402e-10+0j) + 9 (-1.43527620344e-11+0j) + 2 1 3 4 1.0 + 1 (-1.09263173596e-12+0j) + 2 (1.06547493051e-09+0j) + 3 (-5.94851667923e-11+0j) + 4 (1.05542807827e-09+0j) + 5 (1.03002988083e-11+0j) + 6 (-8.85060219558e-11+0j) + 7 (-2.35142062072e-11+0j) + 8 (-4.71756800291e-11+0j) + 9 (-3.59835494734e-11+0j) + 2 1 3 5 1.0 + 1 (-1.56926416306e-11+0j) + 2 (0.251704782248+0j) + 3 (-5.31050869945e-10+0j) + 4 (0.100610524416+0j) + 5 (2.35287633821e-09+0j) + 6 (6.61453503081e-10+0j) + 7 (-2.89539753284e-10+0j) + 8 (-4.67782923508e-10+0j) + 9 (2.95360180758e-10+0j) + 2 1 3 6 1.0 + 1 (-4.66225474026e-13+0j) + 2 (0.374373704195+0j) + 3 (9.9154823241e-11+0j) + 4 (-0.439865708351+0j) + 5 (-6.83374523636e-10+0j) + 6 (2.238674357e-09+0j) + 7 (-2.97564854701e-11+0j) + 8 (-2.5821886851e-09+0j) + 9 (5.16361953196e-10+0j) + 2 1 3 7 1.0 + 1 (2.80240399775e-08+0j) + 2 (6.23027629487e-10+0j) + 3 (7.34793302593e-13+0j) + 4 (5.57367374476e-10+0j) + 5 (-0.506605505943+0j) + 6 (-1.70197200777e-09+0j) + 7 (6.14631332496e-08+0j) + 8 (1.97972260807e-09+0j) + 9 (-5.01871921799e-09+0j) + 2 1 3 8 1.0 + 1 (0.032170496881+0j) + 2 (1.80596537724e-10+0j) + 3 (4.60311639066e-13+0j) + 4 (4.34761532331e-10+0j) + 5 (1.72516738672e-08+0j) + 6 (-7.68381525074e-10+0j) + 7 (0.0781045258045+0j) + 8 (6.98016811018e-10+0j) + 9 (-8.04483146766e-11+0j) + 2 1 3 9 1.0 + 1 (6.70592140845e-12+0j) + 2 (2.91695306798e-10+0j) + 3 (-1.76237158005e-13+0j) + 4 (9.08110045494e-11+0j) + 5 (4.72278362251e-11+0j) + 6 (0.0977250486612+0j) + 7 (-1.35092284581e-11+0j) + 8 (0.0949689224362+0j) + 9 (-2.82501771975e-10+0j) + 2 1 3 10 1.0 + 1 (-6.65373875788e-12+0j) + 2 (3.2654878801e-11+0j) + 3 (1.79313164929e-14+0j) + 4 (3.95014021493e-11+0j) + 5 (-8.38085417038e-12+0j) + 6 (0.0361169576645+0j) + 7 (-1.53517146911e-11+0j) + 8 (-0.0457400493324+0j) + 9 (1.32342425907e-09+0j) + 2 1 3 11 2.34442753229e-15 + 1 (-9.50043104082e-13+0j) + 2 (0.0355126596987+0j) + 3 (-4.56737815971e-12+0j) + 4 (0.0574719086289+0j) + 5 (-2.27954825155e-11+0j) + 6 (-5.28862864613e-09+0j) + 7 (6.36623176051e-12+0j) + 8 (-4.68829108868e-09+0j) + 9 (2.79643058709e-10+0j) + 2 1 3 12 2.34442753229e-15 + 1 (-1.79115424749e-12+0j) + 2 (-0.0668782740831+0j) + 3 (8.70121249358e-13+0j) + 4 (0.0491651259363+0j) + 5 (4.81673295e-12+0j) + 6 (1.05751540858e-09+0j) + 7 (-5.57681125671e-13+0j) + 8 (9.76444591849e-10+0j) + 9 (1.72116199071e-09+0j) + 2 1 3 13 0.0 + 1 (8.70727632218e-08+0j) + 2 (-1.49862358634e-10+0j) + 3 (1.16454245344e-16+0j) + 4 (-1.2306439201e-10+0j) + 5 (0.271125406027+0j) + 6 (-1.23292229759e-08+0j) + 7 (-1.0311753158e-06+0j) + 8 (-1.5783079732e-08+0j) + 9 (-9.41474898042e-09+0j) + 2 1 3 14 0.0 + 1 (0.0518709607422+0j) + 2 (1.62340332149e-11+0j) + 3 (1.89001489664e-15+0j) + 4 (2.03744417171e-11+0j) + 5 (-1.04814637325e-06+0j) + 6 (-3.69069080852e-10+0j) + 7 (-0.614077568054+0j) + 8 (-2.17223039556e-09+0j) + 9 (-2.68053330643e-08+0j) + 2 1 3 15 0.0 + 1 (-6.55272003325e-10+0j) + 2 (-3.14689697911e-11+0j) + 3 (-4.74259744161e-14+0j) + 4 (3.18088611007e-11+0j) + 5 (1.58536817008e-09+0j) + 6 (-1.4818437144e-08+0j) + 7 (6.31380558946e-10+0j) + 8 (-2.68665552028e-08+0j) + 9 (0.190125986934+0j) + 2 1 4 1 1.0 + 1 (6.22218205779e-15+0j) + 2 (-0.202783033252+0j) + 3 (-0.806183755398+0j) + 4 (-0.202777728438+0j) + 5 (3.41430985047e-13+0j) + 6 (-1.25183041626e-14+0j) + 7 (9.67946290611e-14+0j) + 8 (-7.38309966549e-14+0j) + 9 (-8.34447663961e-14+0j) + 2 1 4 2 1.0 + 1 (-3.81504274718e-15+0j) + 2 (0.255962967873+0j) + 3 (1.21772327475e-05+0j) + 4 (-0.256022423506+0j) + 5 (-3.3426833892e-14+0j) + 6 (5.34255853533e-13+0j) + 7 (8.82726563286e-13+0j) + 8 (2.70207874088e-13+0j) + 9 (-6.16899489391e-13+0j) + 2 1 4 3 1.0 + 1 (-7.25341756601e-14+0j) + 2 (0.399783909321+0j) + 3 (-0.201108261943+0j) + 4 (0.399767309427+0j) + 5 (-2.18297344719e-13+0j) + 6 (1.32896514973e-13+0j) + 7 (2.42936177902e-13+0j) + 8 (2.95398064733e-13+0j) + 9 (-1.64536827631e-13+0j) + 2 1 4 4 1.0 + 1 (5.33900994162e-13+0j) + 2 (-1.5460714306e-11+0j) + 3 (-2.41511619731e-11+0j) + 4 (-3.06213322927e-12+0j) + 5 (-0.0119272945449+0j) + 6 (-0.00299978931434+0j) + 7 (-2.04801123976e-11+0j) + 8 (-0.00299956230447+0j) + 9 (1.46598514578e-11+0j) + 2 1 4 5 1.0 + 1 (-8.05721808717e-13+0j) + 2 (1.05795580629e-11+0j) + 3 (1.14654932683e-12+0j) + 4 (-7.11733580058e-12+0j) + 5 (1.85166554729e-05+0j) + 6 (-0.0157843604684+0j) + 7 (-4.9934768126e-11+0j) + 8 (0.0157112553716+0j) + 9 (3.6107939555e-11+0j) + 2 1 4 6 1.0 + 1 (9.12703940203e-13+0j) + 2 (-1.25150992e-11+0j) + 3 (2.02792020372e-14+0j) + 4 (4.37999671254e-11+0j) + 5 (0.00655309623107+0j) + 6 (-0.0129846194759+0j) + 7 (-1.835146618e-11+0j) + 8 (-0.0130723789334+0j) + 9 (1.35096916293e-11+0j) + 2 1 4 7 1.0 + 1 (-2.46515030611e-11+0j) + 2 (-1.52271893011e-11+0j) + 3 (-1.08261099738e-11+0j) + 4 (-9.06698761211e-12+0j) + 5 (0.414713859558+0j) + 6 (0.440486133099+0j) + 7 (2.84655216065e-10+0j) + 8 (0.384926348925+0j) + 9 (-3.54087925647e-10+0j) + 2 1 4 8 1.0 + 1 (1.16839426589e-12+0j) + 2 (-1.42570651465e-11+0j) + 3 (-1.1283047413e-11+0j) + 4 (6.22595638239e-12+0j) + 5 (-0.0256010163575+0j) + 6 (0.450299680233+0j) + 7 (1.05648567672e-09+0j) + 8 (-0.497376710176+0j) + 9 (-1.08817088673e-09+0j) + 2 1 4 9 1.0 + 1 (-1.03429131579e-11+0j) + 2 (-7.32403547532e-12+0j) + 3 (-4.87053062811e-12+0j) + 4 (-4.2960166674e-13+0j) + 5 (-0.3890594244+0j) + 6 (0.194834455848+0j) + 7 (-1.06289796409e-10+0j) + 8 (0.198006182909+0j) + 9 (1.80809603401e-11+0j) + 2 1 4 10 1.0 + 1 (2.02286307822e-14+0j) + 2 (0.00502517865971+0j) + 3 (0.000973363348749+0j) + 4 (-0.00286065856926+0j) + 5 (-1.7138896205e-11+0j) + 6 (4.11293698752e-12+0j) + 7 (4.91546359171e-10+0j) + 8 (-7.40006667055e-12+0j) + 9 (-3.28211569034e-10+0j) + 2 1 4 11 1.0 + 1 (-3.58335213105e-15+0j) + 2 (0.0359912589192+0j) + 3 (0.0346792377532+0j) + 4 (0.0362577885389+0j) + 5 (2.07785837147e-11+0j) + 6 (2.04697411799e-10+0j) + 7 (-4.46708781077e-11+0j) + 8 (3.77022579823e-11+0j) + 9 (3.6839854084e-11+0j) + 2 1 4 12 1.0 + 1 (1.46451901713e-13+0j) + 2 (-0.00851514935493+0j) + 3 (0.0222574118525+0j) + 4 (-0.0085275368765+0j) + 5 (-1.38748752071e-11+0j) + 6 (2.32211905954e-11+0j) + 7 (2.28582944239e-10+0j) + 8 (-9.74459488795e-12+0j) + 9 (-1.60704755059e-10+0j) + 2 1 4 13 0.0 + 1 (2.01055890686e-11+0j) + 2 (-1.23561458374e-12+0j) + 3 (2.5752795011e-14+0j) + 4 (1.28298587032e-12+0j) + 5 (6.67342613461e-12+0j) + 6 (-1.14591128253e-10+0j) + 7 (-0.303735792637+0j) + 8 (7.66478130965e-11+0j) + 9 (-0.434949159622+0j) + 2 1 4 14 0.0 + 1 (-1.60226536899e-11+0j) + 2 (-5.7903896955e-11+0j) + 3 (8.4104910536e-12+0j) + 4 (5.13155525017e-11+0j) + 5 (-2.31705037101e-11+0j) + 6 (-3.10115821911e-10+0j) + 7 (-0.0444263219833+0j) + 8 (2.37145247883e-10+0j) + 9 (0.0317527167499+0j) + 2 1 4 15 0.0 + 1 (-1.45840405724e-11+0j) + 2 (5.05801650563e-11+0j) + 3 (6.23923482324e-11+0j) + 4 (8.94242249694e-11+0j) + 5 (-4.61727444473e-12+0j) + 6 (-3.03392532451e-12+0j) + 7 (-4.90511374664e-05+0j) + 8 (-5.55220713155e-12+0j) + 9 (3.50581904058e-05+0j) + 2 2 1 1 1.0 + 1 (2.42120288662e-13+0j) + 2 (0.136121630669+0j) + 3 (0.541194677353+0j) + 4 (0.136113196611+0j) + 5 (-2.94215540819e-10+0j) + 6 (1.00318239826e-10+0j) + 7 (4.23123385287e-12+0j) + 8 (2.28611782283e-10+0j) + 9 (-8.2578260896e-10+0j) + 2 2 1 2 1.0 + 1 (4.65716603736e-13+0j) + 2 (-0.49022719264+0j) + 3 (-0.000147972255945+0j) + 4 (0.490837395191+0j) + 5 (-4.02188664317e-11+0j) + 6 (-1.46806913848e-10+0j) + 7 (6.63006704659e-13+0j) + 8 (1.20088117228e-09+0j) + 9 (-7.27671312095e-10+0j) + 2 2 1 3 1.0 + 1 (-4.47736737009e-13+0j) + 2 (0.226517647505+0j) + 3 (-0.113606110215+0j) + 4 (0.225177153945+0j) + 5 (-7.96016974558e-10+0j) + 6 (6.67931709941e-10+0j) + 7 (-4.33223308572e-13+0j) + 8 (1.03677733065e-09+0j) + 9 (-1.2698408991e-09+0j) + 2 2 1 4 1.0 + 1 (1.21822921217e-13+0j) + 2 (-0.125135883689+0j) + 3 (-0.497532427311+0j) + 4 (-0.125135481358+0j) + 5 (-1.96690302934e-10+0j) + 6 (1.57018703595e-10+0j) + 7 (-3.80876536907e-13+0j) + 8 (5.04551733727e-10+0j) + 9 (1.31680222282e-10+0j) + 2 2 1 5 1.0 + 1 (4.39616144052e-13+0j) + 2 (0.492591828108+0j) + 3 (0.00178229494486+0j) + 4 (-0.499679803848+0j) + 5 (4.05082190014e-10+0j) + 6 (-1.54224077953e-10+0j) + 7 (-3.50812044345e-13+0j) + 8 (-6.91580792633e-10+0j) + 9 (-6.21801846123e-11+0j) + 2 2 1 6 1.0 + 1 (-1.37484457412e-12+0j) + 2 (-0.355064660311+0j) + 3 (0.176083564758+0j) + 4 (-0.345025777817+0j) + 5 (7.86579412715e-10+0j) + 6 (-6.1779165117e-10+0j) + 7 (1.5476577268e-12+0j) + 8 (-8.3454254618e-10+0j) + 9 (-3.42766895596e-12+0j) + 2 2 1 7 1.0 + 1 (0.0905617401004+0j) + 2 (2.97203362994e-14+0j) + 3 (1.24167413547e-13+0j) + 4 (1.19799840197e-16+0j) + 5 (-6.16200992141e-13+0j) + 6 (-8.83769619986e-12+0j) + 7 (-1.43002935882e-11+0j) + 8 (-9.27983211108e-12+0j) + 9 (2.57329503843e-13+0j) + 2 2 1 8 1.0 + 1 (1.11622690258e-11+0j) + 2 (5.94007536301e-13+0j) + 3 (5.54659053062e-12+0j) + 4 (1.0334029639e-12+0j) + 5 (-5.58687514654e-12+0j) + 6 (4.21049028976e-11+0j) + 7 (-0.268790721893+0j) + 8 (3.73620231975e-11+0j) + 9 (6.39546487946e-06+0j) + 2 2 1 9 1.0 + 1 (2.46224834142e-13+0j) + 2 (4.73009353907e-10+0j) + 3 (-4.81773065886e-10+0j) + 4 (-1.27530208616e-09+0j) + 5 (1.41770503757e-12+0j) + 6 (7.80763786956e-11+0j) + 7 (-3.23590415974e-06+0j) + 8 (-7.61584476039e-11+0j) + 9 (-0.481475383043+0j) + 2 2 1 10 0.999999880791 + 1 (-5.45993480462e-13+0j) + 2 (-4.59011162413e-11+0j) + 3 (8.24065381905e-12+0j) + 4 (-4.60665394719e-11+0j) + 5 (0.419694125652+0j) + 6 (0.239785596728+0j) + 7 (-1.93190616282e-10+0j) + 8 (0.198807388544+0j) + 9 (-2.70666215135e-11+0j) + 2 2 1 11 0.999999880791 + 1 (3.02284195938e-12+0j) + 2 (-4.1103145193e-11+0j) + 3 (2.86136600525e-11+0j) + 4 (-3.08197239431e-12+0j) + 5 (0.0233822334558+0j) + 6 (-0.220039278269+0j) + 7 (-4.44518311049e-11+0j) + 8 (0.328746378422+0j) + 9 (2.3130662663e-10+0j) + 2 2 1 12 0.999999880791 + 1 (8.72702084209e-12+0j) + 2 (-8.94553788683e-12+0j) + 3 (-3.6611009363e-11+0j) + 4 (-2.69910239992e-11+0j) + 5 (-0.280725628138+0j) + 6 (0.320429265499+0j) + 7 (-2.62905280879e-10+0j) + 8 (0.276857882738+0j) + 9 (-2.73486506878e-12+0j) + 2 2 1 13 0.0 + 1 (1.14795716336e-11+0j) + 2 (-9.02170970308e-13+0j) + 3 (8.70894827608e-13+0j) + 4 (1.16984720522e-12+0j) + 5 (7.15927797046e-08+0j) + 6 (-2.20446935373e-07+0j) + 7 (-0.609262168407+0j) + 8 (1.02675869584e-07+0j) + 9 (-0.000609348993748+0j) + 2 2 1 14 0.0 + 1 (3.53034268485e-12+0j) + 2 (-1.1724657703e-11+0j) + 3 (6.69582835358e-12+0j) + 4 (-7.08204501987e-12+0j) + 5 (3.46332825529e-07+0j) + 6 (-2.30378577726e-06+0j) + 7 (-0.000670437526423+0j) + 8 (2.09339896173e-06+0j) + 9 (0.555852234364+0j) + 2 2 1 15 0.0 + 1 (1.9462828918e-11+0j) + 2 (-2.39686846759e-11+0j) + 3 (-6.70895769495e-11+0j) + 4 (4.11968584246e-11+0j) + 5 (-0.422848910093+0j) + 6 (-0.23916362226+0j) + 7 (-2.94003606183e-11+0j) + 8 (-0.198077648878+0j) + 9 (-7.63187776864e-12+0j) + 2 2 2 1 1.0 + 1 (-0.0123357390985+0j) + 2 (-1.82836520446e-13+0j) + 3 (4.17999917448e-13+0j) + 4 (-6.49312461437e-12+0j) + 5 (-2.33153925853e-12+0j) + 6 (1.85330001345e-10+0j) + 7 (-0.00277582765557+0j) + 8 (-2.39849268918e-11+0j) + 9 (0.00480787456036+0j) + 2 2 2 2 1.0 + 1 (2.59371408899e-13+0j) + 2 (-3.44256845253e-11+0j) + 3 (-1.9881853941e-09+0j) + 4 (-0.923091053963+0j) + 5 (5.84286105284e-14+0j) + 6 (-7.19099421936e-13+0j) + 7 (-4.47411828723e-13+0j) + 8 (-1.05204703998e-13+0j) + 9 (-1.14723530155e-12+0j) + 2 2 2 3 1.0 + 1 (-3.23885467057e-11+0j) + 2 (2.80221922055e-11+0j) + 3 (7.763508586e-12+0j) + 4 (6.24980685151e-14+0j) + 5 (0.00392345245928+0j) + 6 (6.68997322817e-12+0j) + 7 (-9.09590545245e-12+0j) + 8 (0.0147373750806+0j) + 9 (1.56533154494e-11+0j) + 2 2 2 4 1.0 + 1 (9.12638454392e-12+0j) + 2 (-1.78398734587e-12+0j) + 3 (2.92700607675e-12+0j) + 4 (-7.11964870197e-14+0j) + 5 (0.0151693858206+0j) + 6 (-1.99491517056e-11+0j) + 7 (-3.32015621593e-12+0j) + 8 (-0.00403844332322+0j) + 9 (5.71856234241e-12+0j) + 2 2 2 5 1.0 + 1 (-1.60024044796e-12+0j) + 2 (0.194949612021+0j) + 3 (0.732337296009+0j) + 4 (-1.57066315509e-09+0j) + 5 (1.01350438458e-12+0j) + 6 (-1.70081986689e-11+0j) + 7 (-2.28251167966e-11+0j) + 8 (-1.09306585051e-12+0j) + 9 (1.65728524654e-11+0j) + 2 2 2 6 1.0 + 1 (1.7964811496e-12+0j) + 2 (0.434725284576+0j) + 3 (-0.115722626448+0j) + 4 (2.30956087588e-10+0j) + 5 (-1.74145615463e-12+0j) + 6 (4.46644873864e-11+0j) + 7 (2.45767434182e-11+0j) + 8 (3.79859501059e-13+0j) + 9 (-2.00695050856e-11+0j) + 2 2 2 7 1.0 + 1 (4.87307590114e-12+0j) + 2 (-5.47999688162e-13+0j) + 3 (-1.04688644906e-11+0j) + 4 (0.0923932343721+0j) + 5 (-1.32527262818e-13+0j) + 6 (1.84878327925e-11+0j) + 7 (6.61088545018e-12+0j) + 8 (6.10988993774e-12+0j) + 9 (-3.74078112236e-12+0j) + 2 2 2 8 1.0 + 1 (0.19017110765+0j) + 2 (-6.64497276648e-12+0j) + 3 (2.5840943968e-11+0j) + 4 (3.14618275009e-12+0j) + 5 (-2.79083288597e-12+0j) + 6 (-1.89575377618e-09+0j) + 7 (0.160972356796+0j) + 8 (-1.43844491873e-10+0j) + 9 (-0.278812289238+0j) + 2 2 2 9 1.0 + 1 (5.06285402491e-10+0j) + 2 (-2.87989055346e-12+0j) + 3 (-4.52952259034e-12+0j) + 4 (5.26891759389e-11+0j) + 5 (3.72630772809e-13+0j) + 6 (1.18926815063e-08+0j) + 7 (-1.36240196902e-09+0j) + 8 (-2.59805550554e-13+0j) + 9 (2.52462539763e-09+0j) + 2 2 2 10 1.0 + 1 (3.17428833219e-10+0j) + 2 (-2.7836587202e-12+0j) + 3 (1.07039429403e-11+0j) + 4 (3.17716061793e-11+0j) + 5 (-5.04354110559e-12+0j) + 6 (8.85630146996e-09+0j) + 7 (0.655258178711+0j) + 8 (-3.77776247784e-11+0j) + 9 (0.378313481808+0j) + 2 2 2 11 0.33495426178 + 1 (-1.07094744184e-09+0j) + 2 (-0.00685326056555+0j) + 3 (-0.0206671189517+0j) + 4 (8.04748889749e-09+0j) + 5 (8.71333138974e-09+0j) + 6 (4.96032100727e-07+0j) + 7 (2.9913991284e-09+0j) + 8 (5.22441645501e-10+0j) + 9 (-5.18116127779e-09+0j) + 2 2 2 12 0.33495426178 + 1 (-2.86993699916e-08+0j) + 2 (-0.00188653660007+0j) + 3 (0.000946036947425+0j) + 4 (1.00087216293e-09+0j) + 5 (-2.42453310761e-08+0j) + 6 (-1.39140411193e-06+0j) + 7 (8.01839021847e-08+0j) + 8 (5.11626740973e-10+0j) + 9 (-1.38884360013e-07+0j) + 2 2 2 13 0.331712454557 + 1 (8.64599503103e-09+0j) + 2 (-1.42374115969e-11+0j) + 3 (8.68654800867e-11+0j) + 4 (-3.99216348868e-09+0j) + 5 (0.246984422207+0j) + 6 (-4.02227357199e-07+0j) + 7 (-2.40300082055e-08+0j) + 8 (0.780400335789+0j) + 9 (4.16937133707e-08+0j) + 2 2 2 14 0.331712454557 + 1 (-1.63646287632e-08+0j) + 2 (2.00570966086e-11+0j) + 3 (2.54228638141e-10+0j) + 4 (3.54572926575e-10+0j) + 5 (0.790618777275+0j) + 6 (-1.2682577335e-06+0j) + 7 (4.56909603486e-08+0j) + 8 (-0.250449150801+0j) + 9 (-7.91528691479e-08+0j) + 2 2 2 15 0.0 + 1 (-3.3000204791e-09+0j) + 2 (1.55966884373e-12+0j) + 3 (2.8659847065e-11+0j) + 4 (-2.00849489818e-10+0j) + 5 (2.54422638513e-09+0j) + 6 (0.526751816273+0j) + 7 (9.23899001748e-09+0j) + 8 (-7.09677976107e-13+0j) + 9 (-1.55801611612e-08+0j) + 2 2 3 1 1.0 + 1 (1.06352489315e-10+0j) + 2 (0.375963240862+0j) + 3 (2.66436844809e-10+0j) + 4 (0.0420215651393+0j) + 5 (-1.92185614645e-10+0j) + 6 (-1.25978683041e-09+0j) + 7 (-9.09876410327e-11+0j) + 8 (1.22101984079e-09+0j) + 9 (6.5383337633e-10+0j) + 2 2 3 2 1.0 + 1 (1.56171992005e-10+0j) + 2 (0.247097805142+0j) + 3 (4.43691222651e-10+0j) + 4 (0.44806098938+0j) + 5 (-3.34992339424e-10+0j) + 6 (7.96951171722e-10+0j) + 7 (-1.34550301456e-10+0j) + 8 (-7.76759434551e-10+0j) + 9 (-4.45600611965e-10+0j) + 2 2 3 3 1.0 + 1 (3.8107186677e-12+0j) + 2 (-7.61167628927e-10+0j) + 3 (4.05042353824e-11+0j) + 4 (-7.61235963154e-10+0j) + 5 (3.41437679996e-13+0j) + 6 (1.05671493777e-09+0j) + 7 (-2.43549082811e-12+0j) + 8 (1.09677766869e-09+0j) + 9 (9.3512524113e-12+0j) + 2 2 3 4 1.0 + 1 (8.02819928049e-14+0j) + 2 (-4.03619970779e-10+0j) + 3 (-0.908769845963+0j) + 4 (-4.03838601448e-10+0j) + 5 (2.10532008493e-11+0j) + 6 (5.24712495675e-10+0j) + 7 (7.86078179545e-13+0j) + 8 (4.36348901456e-10+0j) + 9 (-3.64556371202e-11+0j) + 2 2 3 5 1.0 + 1 (1.94219271742e-12+0j) + 2 (-0.191585585475+0j) + 3 (-4.12324896448e-11+0j) + 4 (0.219823390245+0j) + 5 (2.29760828419e-11+0j) + 6 (3.44365735927e-09+0j) + 7 (4.7931308228e-11+0j) + 8 (-3.24790017103e-09+0j) + 9 (-6.08967987148e-10+0j) + 2 2 3 6 1.0 + 1 (-4.19651084715e-11+0j) + 2 (0.44295746088+0j) + 3 (-1.31728528086e-09+0j) + 4 (0.429456651211+0j) + 5 (2.29295818444e-10+0j) + 6 (-7.17002568429e-11+0j) + 7 (-7.16583847815e-10+0j) + 8 (2.5325264455e-11+0j) + 9 (-5.69842922848e-11+0j) + 2 2 3 7 1.0 + 1 (0.0897956416011+0j) + 2 (1.34872557567e-09+0j) + 3 (-4.14903137888e-12+0j) + 4 (1.41619482807e-09+0j) + 5 (-4.64817055956e-08+0j) + 6 (-1.58634286263e-11+0j) + 7 (0.217995211482+0j) + 8 (4.58235588363e-10+0j) + 9 (1.09440689844e-09+0j) + 2 2 3 8 1.0 + 1 (-6.13258599458e-09+0j) + 2 (2.80220485704e-10+0j) + 3 (-2.64241527964e-11+0j) + 4 (2.877171279e-10+0j) + 5 (-0.132174119353+0j) + 6 (-2.93767704607e-10+0j) + 7 (-1.61716062763e-08+0j) + 8 (2.22015059115e-10+0j) + 9 (8.12405212547e-11+0j) + 2 2 3 9 1.0 + 1 (2.91268606456e-11+0j) + 2 (1.75534118491e-11+0j) + 3 (-1.88471752094e-10+0j) + 4 (-2.16034915651e-11+0j) + 5 (2.01449926185e-10+0j) + 6 (0.411070823669+0j) + 7 (-5.1811086671e-11+0j) + 8 (0.411596089602+0j) + 9 (1.11988751605e-10+0j) + 2 2 3 10 1.0 + 1 (1.76171566484e-12+0j) + 2 (-3.18672865873e-11+0j) + 3 (-1.67153322433e-11+0j) + 4 (-3.93514491825e-11+0j) + 5 (-3.74693071709e-12+0j) + 6 (-0.134128838778+0j) + 7 (-8.12140475313e-14+0j) + 8 (0.162732556462+0j) + 9 (3.5957994915e-10+0j) + 2 2 3 11 2.34442753229e-15 + 1 (-3.93708909875e-13+0j) + 2 (-0.0533149316907+0j) + 3 (9.14989438383e-13+0j) + 4 (0.0533298328519+0j) + 5 (4.35283285924e-14+0j) + 6 (8.20924939138e-10+0j) + 7 (-8.48956105068e-13+0j) + 8 (9.27503907011e-10+0j) + 9 (-1.8560137871e-09+0j) + 2 2 3 12 2.34442753229e-15 + 1 (1.3079105507e-11+0j) + 2 (-0.00398658262566+0j) + 3 (2.59536912361e-13+0j) + 4 (-0.000512635800987+0j) + 5 (-3.94989249641e-12+0j) + 6 (-2.55235352853e-08+0j) + 7 (2.63655104693e-11+0j) + 8 (-2.65457202886e-08+0j) + 9 (9.61643542574e-11+0j) + 2 2 3 13 0.0 + 1 (-0.00412871874869+0j) + 2 (1.77361500486e-10+0j) + 3 (-2.69819561659e-12+0j) + 4 (1.88313240002e-10+0j) + 5 (-8.37989304614e-08+0j) + 6 (-8.07587108298e-10+0j) + 7 (0.0488864555955+0j) + 8 (-1.09393460956e-09+0j) + 9 (2.01681737977e-09+0j) + 2 2 3 14 0.0 + 1 (-1.22170192185e-07+0j) + 2 (1.67967913883e-11+0j) + 3 (-1.24081582682e-12+0j) + 4 (2.08318761546e-11+0j) + 5 (0.379921376705+0j) + 6 (-8.58303739193e-09+0j) + 7 (1.44642262967e-06+0j) + 8 (-8.04319366665e-09+0j) + 9 (-3.75748854253e-09+0j) + 2 2 3 15 0.0 + 1 (3.32495489475e-12+0j) + 2 (3.33516547713e-11+0j) + 3 (6.70404649763e-13+0j) + 4 (9.62792454269e-13+0j) + 5 (1.81258452692e-10+0j) + 6 (6.51597531487e-08+0j) + 7 (1.20647233523e-11+0j) + 8 (4.4311715186e-08+0j) + 9 (-0.411128163338+0j) + 2 2 4 1 1.0 + 1 (7.55691624728e-13+0j) + 2 (-5.68126665504e-12+0j) + 3 (-1.79179436045e-12+0j) + 4 (-8.43953205931e-12+0j) + 5 (-0.0133269997314+0j) + 6 (-0.00335211586207+0j) + 7 (-1.10188312467e-12+0j) + 8 (-0.00335219013505+0j) + 9 (-1.75655475408e-12+0j) + 2 2 4 2 1.0 + 1 (1.33966595412e-13+0j) + 2 (1.29023926959e-11+0j) + 3 (1.2867452763e-11+0j) + 4 (-2.4087664155e-11+0j) + 5 (9.88875544863e-05+0j) + 6 (0.0155393732712+0j) + 7 (1.34450393527e-12+0j) + 8 (-0.015932129696+0j) + 9 (4.06986597201e-12+0j) + 2 2 4 3 1.0 + 1 (1.8831958562e-12+0j) + 2 (-1.050213215e-11+0j) + 3 (7.26965406275e-12+0j) + 4 (-2.80197566538e-11+0j) + 5 (0.00701591651887+0j) + 6 (-0.0141674941406+0j) + 7 (-6.17197536568e-13+0j) + 8 (-0.0137252053246+0j) + 9 (-1.769120332e-12+0j) + 2 2 4 4 1.0 + 1 (2.41711388589e-14+0j) + 2 (0.172085747123+0j) + 3 (0.684291005135+0j) + 4 (0.172098532319+0j) + 5 (-1.68983587973e-13+0j) + 6 (-6.53176921188e-14+0j) + 7 (4.6659204278e-13+0j) + 8 (6.13443554309e-14+0j) + 9 (9.73941589812e-14+0j) + 2 2 4 5 1.0 + 1 (1.28352655856e-14+0j) + 2 (-0.62496638298+0j) + 3 (0.00360788148828+0j) + 4 (0.610586643219+0j) + 5 (-2.90766149764e-14+0j) + 6 (2.33975789047e-13+0j) + 7 (3.77879932206e-12+0j) + 8 (-7.23317686671e-14+0j) + 9 (-7.85612894183e-13+0j) + 2 2 4 6 1.0 + 1 (4.96500491545e-14+0j) + 2 (-0.273577332497+0j) + 3 (0.145334407687+0j) + 4 (-0.304332107306+0j) + 5 (1.2714333167e-13+0j) + 6 (4.51385267055e-13+0j) + 7 (-1.58668813765e-13+0j) + 8 (-2.03573445536e-13+0j) + 9 (-1.47126017966e-13+0j) + 2 2 4 7 1.0 + 1 (-3.33838791572e-14+0j) + 2 (-0.0113287875429+0j) + 3 (-0.0122680850327+0j) + 4 (-0.0131398495287+0j) + 5 (-2.67181207714e-11+0j) + 6 (3.05415900903e-11+0j) + 7 (3.18403532706e-11+0j) + 8 (1.1130631139e-11+0j) + 9 (-7.31611646265e-12+0j) + 2 2 4 8 1.0 + 1 (7.54141554434e-15+0j) + 2 (0.0214488878846+0j) + 3 (0.00122426787857+0j) + 4 (-0.0211117677391+0j) + 5 (1.21321095531e-11+0j) + 6 (-7.05095148934e-11+0j) + 7 (1.20089008182e-10+0j) + 8 (3.49528531118e-11+0j) + 9 (-5.16505449522e-11+0j) + 2 2 4 9 1.0 + 1 (-2.36949047487e-14+0j) + 2 (-0.0307266116142+0j) + 3 (0.0608044601977+0j) + 4 (-0.0301979351789+0j) + 5 (1.10659545763e-11+0j) + 6 (-4.46163002377e-11+0j) + 7 (-1.49849360351e-12+0j) + 8 (2.16298038508e-11+0j) + 9 (2.70840885526e-13+0j) + 2 2 4 10 1.0 + 1 (-2.02309644731e-11+0j) + 2 (8.28318490187e-12+0j) + 3 (5.95663535857e-12+0j) + 4 (5.1532111911e-12+0j) + 5 (0.320332169533+0j) + 6 (0.319545805454+0j) + 7 (-6.15269446502e-10+0j) + 8 (0.319833427668+0j) + 9 (-8.2761303366e-10+0j) + 2 2 4 11 1.0 + 1 (1.16096287315e-13+0j) + 2 (-1.66155179893e-11+0j) + 3 (-1.18637200758e-11+0j) + 4 (7.06978572906e-12+0j) + 5 (-0.00404446991161+0j) + 6 (-0.507164001465+0j) + 7 (4.76893358137e-10+0j) + 8 (0.511378526688+0j) + 9 (1.96846516864e-09+0j) + 2 2 4 12 1.0 + 1 (1.47851262483e-11+0j) + 2 (-1.05070735099e-11+0j) + 3 (-7.55978873251e-12+0j) + 4 (7.17583707299e-13+0j) + 5 (0.556395590305+0j) + 6 (-0.282473325729+0j) + 7 (1.39123809695e-10+0j) + 8 (-0.27498459816+0j) + 9 (1.88976074372e-11+0j) + 2 2 4 13 0.0 + 1 (5.17607528019e-12+0j) + 2 (-1.05167968518e-12+0j) + 3 (6.76514237425e-13+0j) + 4 (-2.42668493806e-12+0j) + 5 (-5.29970685392e-12+0j) + 6 (-1.79057879635e-11+0j) + 7 (-6.03627597684e-07+0j) + 8 (7.15764556999e-12+0j) + 9 (3.29635838625e-07+0j) + 2 2 4 14 0.0 + 1 (-5.17452504456e-11+0j) + 2 (-1.59581028947e-11+0j) + 3 (-8.10420914404e-12+0j) + 4 (8.03593303011e-14+0j) + 5 (-2.68625371946e-10+0j) + 6 (-5.28064258987e-10+0j) + 7 (0.736605882645+0j) + 8 (3.9405635005e-11+0j) + 9 (-0.401489704847+0j) + 2 2 4 15 0.0 + 1 (2.83119794969e-11+0j) + 2 (4.19213071917e-14+0j) + 3 (1.28275762205e-14+0j) + 4 (7.83200459646e-15+0j) + 5 (3.32069483022e-10+0j) + 6 (1.55081614217e-09+0j) + 7 (0.380828678608+0j) + 8 (-7.90647269877e-10+0j) + 9 (0.783650875092+0j) diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.noprec b/python/converters/vasp/test/_plocar_io/PLOCAR.noprec new file mode 100644 index 00000000..73e6c0da --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/PLOCAR.noprec @@ -0,0 +1,259 @@ +0000000: 0700 0000 0100 0000 0100 0000 0300 0000 ................ +0000010: 0900 0000 0900 0000 0000 0000 0900 0000 ................ +0000020: 0000 0000 0000 0040 c09b 42b4 952c 303e .......@..B..,0> +0000030: 0000 0000 0000 0000 876a f460 f6ec d93f .........j.`...? +0000040: 0000 0000 0000 0000 80ab 01a5 b7c9 d93f ...............? +0000050: 0000 0000 0000 0000 dc82 5188 ebf7 d93f ..........Q....? +0000060: 0000 0000 0000 0000 389e aae4 5c59 a4be ........8...\Y.. +0000070: 0000 0000 0000 0000 f0cb ad9d 48d2 9bbe ............H... +0000080: 0000 0000 0000 0000 08ee b871 1214 773e ...........q..w> +0000090: 0000 0000 0000 0000 5095 ab03 b4cc 99be ........P....... +00000a0: 0000 0000 0000 0000 00e2 0cec 4018 8e3e ............@..> +00000b0: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +00000c0: 68c3 e962 e8c3 42be 0000 0000 0000 0000 h..b..B......... +00000d0: c907 d02d 79b5 c83f 0000 0000 0000 0000 ...-y..?........ +00000e0: 6d5c b47d afec e4bf 0000 0000 0000 0000 m\.}............ +00000f0: 8871 d914 bb3d dd3f 0000 0000 0000 0000 .q...=.?........ +0000100: a09e cab7 fba1 99be 0000 0000 0000 0000 ................ +0000110: 1011 02ea 4ed4 a5be 0000 0000 0000 0000 ....N........... +0000120: b8bd 64b5 faea a5be 0000 0000 0000 0000 ..d............. +0000130: 98d6 110d 5dec 733e 0000 0000 0000 0000 ....].s>........ +0000140: 20bf c505 81ca 953e 0000 0000 0000 0000 ......>........ +0000150: 0000 0000 0000 0040 5ede f7c4 28c9 513e .......@^...(.Q> +0000160: 0000 0000 0000 0000 5f10 eece 9bc5 e7bf ........_....... +0000170: 0000 0000 0000 0000 c756 8fc2 d323 bc3f .........V...#.? +0000180: 0000 0000 0000 0000 6226 1a03 4747 e43f ........b&..GG.? +0000190: 0000 0000 0000 0000 88cf 411b faee b23e ..........A....> +00001a0: 0000 0000 0000 0000 d059 0ef7 3322 bc3e .........Y..3".> +00001b0: 0000 0000 0000 0000 906f ecbd 13bf 9b3e .........o.....> +00001c0: 0000 0000 0000 0000 0048 dc80 c623 79be .........H...#y. +00001d0: 0000 0000 0000 0000 98af a7f0 cc0a 80be ................ +00001e0: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +00001f0: 7732 c238 fc5d d4bf 0000 0000 0000 0000 w2.8.].......... +0000200: af10 22fe 0157 1e3e 0000 0000 0000 0000 .."..W.>........ +0000210: b6f2 3804 5f94 19be 0000 0000 0000 0000 ..8._........... +0000220: f3fa 220d f74a 10be 0000 0000 0000 0000 .."..J.......... +0000230: 9050 2512 1143 713e 0000 0000 0000 0000 .P%..Cq>........ +0000240: 70d3 c7a3 9414 713e 0000 0000 0000 0000 p.....q>........ +0000250: 102c bb6e a8fd 123e 0000 0000 0000 0000 .,.n...>........ +0000260: 8804 1ca7 2cef 703e 0000 0000 0000 0000 ....,.p>........ +0000270: 00e7 3a91 6f8c 0b3e 0000 0000 0000 0000 ..:.o..>........ +0000280: 0000 0000 0000 0040 f494 55cd 093c abbe .......@..U..<.. +0000290: 0000 0000 0000 0000 9368 0c94 3992 b5be .........h..9... +00002a0: 0000 0000 0000 0000 31db 0ceb 4592 b13e ........1...E..> +00002b0: 0000 0000 0000 0000 4a33 08f3 8b2f aa3e ........J3.../.> +00002c0: 0000 0000 0000 0000 4bd8 9f87 3736 d5bf ........K...76.. +00002d0: 0000 0000 0000 0000 d028 1b47 86da d5bf .........(.G.... +00002e0: 0000 0000 0000 0000 7983 970b 9a0a 10be ........y....... +00002f0: 0000 0000 0000 0000 3d51 3b73 82d8 d5bf ........=Q;s.... +0000300: 0000 0000 0000 0000 5ee2 3953 96be eabd ........^.9S.... +0000310: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +0000320: e02d e04c 16cc a3be 0000 0000 0000 0000 .-.L............ +0000330: 45d9 4cd2 8e29 a1be 0000 0000 0000 0000 E.L..).......... +0000340: a6be 872b d81d aebe 0000 0000 0000 0000 ...+............ +0000350: 6261 dc48 428c a5be 0000 0000 0000 0000 ba.HB........... +0000360: 4e2b 9eaa 4723 e13f 0000 0000 0000 0000 N+..G#.?........ +0000370: 7dab 254c f2bb d0bf 0000 0000 0000 0000 }.%L............ +0000380: 3614 5bd6 5785 77be 0000 0000 0000 0000 6.[.W.w......... +0000390: dc11 2b1c 7a8f d0bf 0000 0000 0000 0000 ..+.z........... +00003a0: bacd a52a 3e27 f33d 0000 0000 0000 0000 ...*>'.=........ +00003b0: 0000 0000 0000 0040 3ec2 a914 b349 953e .......@>....I.> +00003c0: 0000 0000 0000 0000 e1e1 30f2 ec27 b1be ..........0..'.. +00003d0: 0000 0000 0000 0000 f9fa cf80 b262 a33e .............b.> +00003e0: 0000 0000 0000 0000 c30d 0bea fff7 b03e ...............> +00003f0: 0000 0000 0000 0000 ddb7 83f6 7181 5fbf ............q._. +0000400: 0000 0000 0000 0000 7cb5 f3a7 1dde e2bf ........|....... +0000410: 0000 0000 0000 0000 04ec d82c 5973 f73d ...........,Ys.= +0000420: 0000 0000 0000 0000 2589 b733 caef e23f ........%..3...? +0000430: 0000 0000 0000 0000 b680 c91e 7c87 7e3e ............|.~> +0000440: 0000 0000 0000 0000 8399 6cf2 a7a8 733a ..........l...s: +0000450: a226 c082 8d99 a2be 0000 0000 0000 0000 .&.............. +0000460: 4f75 9af5 f751 88be 0000 0000 0000 0000 Ou...Q.......... +0000470: c87f 8c77 6f11 8c3e 0000 0000 0000 0000 ...wo..>........ +0000480: 634e 55db dffe 88be 0000 0000 0000 0000 cNU............. +0000490: b9a2 7a78 99f2 33be 0000 0000 0000 0000 ..zx..3......... +00004a0: 6232 6dee 00ec 763e 0000 0000 0000 0000 b2m...v>........ +00004b0: 34f6 8e31 ebb1 a3bf 0000 0000 0000 0000 4..1............ +00004c0: b0e1 85b7 93be 75be 0000 0000 0000 0000 ......u......... +00004d0: fca1 4ac0 516b ea3f 0000 0000 0000 0000 ..J.Qk.?........ +00004e0: ead9 7db9 a7a8 733a 2051 d326 ab04 b63e ..}...s: Q.&...> +00004f0: 0000 0000 0000 0000 a664 a63a b204 a6be .........d.:.... +0000500: 0000 0000 0000 0000 9a14 a1cc cd1a ad3e ...............> +0000510: 0000 0000 0000 0000 c317 f9d9 0bc9 763e ..............v> +0000520: 0000 0000 0000 0000 1a6c 522f 33ef 73be .........lR/3.s. +0000530: 0000 0000 0000 0000 0e69 5a77 ef3f 613e .........iZw.?a> +0000540: 0000 0000 0000 0000 83d3 00cf 74a4 e4bf ............t... +0000550: 0000 0000 0000 0000 e0c9 1246 8398 663e ...........F..f> +0000560: 0000 0000 0000 0000 df05 97c4 fdcd a8bf ................ +0000570: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +0000580: 5865 652e d78d 543e 0000 0000 0000 0000 Xee...T>........ +0000590: e287 40f4 d20f e63f 0000 0000 0000 0000 ..@....?........ +00005a0: 6015 14f3 d20f e63f 0000 0000 0000 0000 `......?........ +00005b0: 1f46 1b02 2ad0 953e 0000 0000 0000 0000 .F..*..>........ +00005c0: a896 501e cc76 adbe 0000 0000 0000 0000 ..P..v.......... +00005d0: 50e1 ce66 d74e a9be 0000 0000 0000 0000 P..f.N.......... +00005e0: 68c6 cb41 12c4 94be 0000 0000 0000 0000 h..A............ +00005f0: b8b6 a59a 2725 b03e 0000 0000 0000 0000 ....'%.>........ +0000600: 000c e03e d4e6 723e 0000 0000 0000 0000 ...>..r>........ +0000610: 0000 0000 0000 0040 5034 3525 9915 1d3e .......@P45%...> +0000620: 0000 0000 0000 0000 0eb1 b04c a169 8b3e ...........L.i.> +0000630: 0000 0000 0000 0000 15a6 44c3 d2bb 8c3e ..........D....> +0000640: 0000 0000 0000 0000 358d 6630 0564 edbf ........5.f0.d.. +0000650: 0000 0000 0000 0000 f093 7bd3 66dd a93e ..........{.f..> +0000660: 0000 0000 0000 0000 300e e949 11a8 7d3e ........0..I..}> +0000670: 0000 0000 0000 0000 4e4d eb99 4625 69be ........NM..F%i. +0000680: 0000 0000 0000 0000 7065 6266 62dd aabe ........pebfb... +0000690: 0000 0000 0000 0000 7a8f 27f1 7c5e 653e ........z.'.|^e> +00006a0: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +00006b0: 86a7 8f83 5c29 64be 0000 0000 0000 0000 ....\)d......... +00006c0: 6105 908f 5ec9 e23f 0000 0000 0000 0000 a...^..?........ +00006d0: 3010 7490 5ec9 e2bf 0000 0000 0000 0000 0.t.^........... +00006e0: f3a7 bf6b 3ebc 39be 0000 0000 0000 0000 ...k>.9......... +00006f0: a054 44ce 55ef 573e 0000 0000 0000 0000 .TD.U.W>........ +0000700: 3061 3567 33aa a53e 0000 0000 0000 0000 0a5g3..>........ +0000710: 2024 2b9b e650 843e 0000 0000 0000 0000 $+..P.>........ +0000720: d8a7 4cf5 ad7e 6abe 0000 0000 0000 0000 ..L..~j......... +0000730: d869 203f 9533 a2be 0000 0000 0000 0000 .i ?.3.......... +0000740: 0000 0000 0000 0040 6bf4 6d7e 31b5 b03f .......@k.m~1..? +0000750: 0000 0000 0000 0000 3219 ab9d 1f41 96be ........2....A.. +0000760: 0000 0000 0000 0000 b926 d998 ffe0 9f3e .........&.....> +0000770: 0000 0000 0000 0000 c77d 8dee 2ae1 b83e .........}..*..> +0000780: 0000 0000 0000 0000 7076 1727 a6a1 653e ........pv.'..e> +0000790: 0000 0000 0000 0000 c8e3 69f1 3f54 cbbf ..........i.?T.. +00007a0: 0000 0000 0000 0000 bc51 aadf 8db5 b4bf .........Q...... +00007b0: 0000 0000 0000 0000 8421 5e6d b864 653e .........!^m.de> +00007c0: 0000 0000 0000 0000 a45c 97d6 47ef c13f .........\..G..? +00007d0: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +00007e0: 580c fc1b 6050 b43e 0000 0000 0000 0000 X...`P.>........ +00007f0: e1dd 2899 963d b9be 0000 0000 0000 0000 ..(..=.......... +0000800: f098 804f 9cee babe 0000 0000 0000 0000 ...O............ +0000810: bbba a80f 6b53 9c3e 0000 0000 0000 0000 ....kS.>........ +0000820: cdc5 748c 3631 e0bf 0000 0000 0000 0000 ..t.61.......... +0000830: 2af0 1da2 580a a13e 0000 0000 0000 0000 *...X..>........ +0000840: f85a ee26 9852 843e 0000 0000 0000 0000 .Z.&.R.>........ +0000850: 31c5 468c 3631 e03f 0000 0000 0000 0000 1.F.61.?........ +0000860: 9299 7dec f414 86be 0000 0000 0000 0000 ..}............. +0000870: 822f 4855 5555 e53f 028b fb0b 3c8e 67be ./HUUU.?....<.g. +0000880: 0000 0000 0000 0000 e6de 49e1 241d a63f ..........I.$..? +0000890: 0000 0000 0000 0000 fa1c 05de 241d a63f ............$..? +00008a0: 0000 0000 0000 0000 34d5 928c b580 34be ........4.....4. +00008b0: 0000 0000 0000 0000 00d6 8b99 0461 023e .............a.> +00008c0: 0000 0000 0000 0000 be96 7d4c 60c9 5dbe ..........}L`.]. +00008d0: 0000 0000 0000 0000 c03e 78c4 5826 42be .........>x.X&B. +00008e0: 0000 0000 0000 0000 0020 b091 40d5 21be ......... ..@.!. +00008f0: 0000 0000 0000 0000 8092 f420 8b45 293e ........... .E)> +0000900: 0000 0000 0000 0000 2e74 7c22 caad df39 .........t|"...9 +0000910: 9135 b7cd 1aca 98bf 0000 0000 0000 0000 .5.............. +0000920: 6b78 558f e98a 953e 0000 0000 0000 0000 kxU....>........ +0000930: 5791 b997 d4a5 743e 0000 0000 0000 0000 W.....t>........ +0000940: 4d7a d5de d758 8abe 0000 0000 0000 0000 Mz...X.......... +0000950: c8eb 2725 a124 40be 0000 0000 0000 0000 ..'%.$@......... +0000960: 0e7b 0b34 09a5 c83f 0000 0000 0000 0000 .{.4...?........ +0000970: 1374 66b3 dd45 c2bf 0000 0000 0000 0000 .tf..E.......... +0000980: 9cad bd36 5b30 4abe 0000 0000 0000 0000 ...6[0J......... +0000990: 22ca 2329 4da6 cf3f 0000 0000 0000 0000 ".#)M..?........ +00009a0: a908 7df2 2a10 b633 4102 b43d f7df bf3e ..}.*..3A..=...> +00009b0: 0000 0000 0000 0000 d321 5412 a30f 78be .........!T...x. +00009c0: 0000 0000 0000 0000 be26 a002 bcdf 643e .........&....d> +00009d0: 0000 0000 0000 0000 1a71 c094 33d1 6a3e .........q..3.j> +00009e0: 0000 0000 0000 0000 d8c4 c761 63d6 3a3e ...........ac.:> +00009f0: 0000 0000 0000 0000 f428 8c8f 9387 cb3e .........(.....> +0000a00: 0000 0000 0000 0000 959c e520 beb6 afbf ........... .... +0000a10: 0000 0000 0000 0000 5cac baff e1c3 3a3e ........\.....:> +0000a20: 0000 0000 0000 0000 3604 e0c7 994f a2bf ........6....O.. +0000a30: 0000 0000 0000 0000 8081 c5a2 1f01 0000 ................ +0000a40: 28c4 2e02 16af 583e 0000 0000 0000 0000 (.....X>........ +0000a50: 0ffd a93a a81a 713e 0000 0000 0000 0000 ...:..q>........ +0000a60: 5e9a f9f0 614e 803e 0000 0000 0000 0000 ^...aN.>........ +0000a70: 82fc d823 ff71 673e 0000 0000 0000 0000 ...#.qg>........ +0000a80: 8a5f 1480 3d19 d2bf 0000 0000 0000 0000 ._..=........... +0000a90: c0c4 bdfa 0b27 833e 0000 0000 0000 0000 .....'.>........ +0000aa0: 802d 5ea3 1560 653e 0000 0000 0000 0000 .-^..`e>........ +0000ab0: 7295 957f 3d19 d2bf 0000 0000 0000 0000 r...=........... +0000ac0: 40fa 65d6 bd01 73be 0000 0000 0000 0000 @.e...s......... +0000ad0: 0000 0000 0000 0040 4e7a c103 c082 c7bd .......@Nz...... +0000ae0: 0000 0000 0000 0000 fe64 e1e0 da19 afbf .........d...... +0000af0: 0000 0000 0000 0000 ddf4 52d5 f436 b0bf ..........R..6.. +0000b00: 0000 0000 0000 0000 e2d5 34c7 96bc afbf ..........4..... +0000b10: 0000 0000 0000 0000 0017 aab8 55ff 70be ............U.p. +0000b20: 0000 0000 0000 0000 589f c883 5b70 703e ........X...[pp> +0000b30: 0000 0000 0000 0000 7039 f1f7 45b0 a23e ........p9..E..> +0000b40: 0000 0000 0000 0000 88a2 4a66 36fa 613e ..........Jf6.a> +0000b50: 0000 0000 0000 0000 3026 f8db ef44 99be ........0&...D.. +0000b60: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +0000b70: 3ab1 0ba7 a58d d2bd 0000 0000 0000 0000 :............... +0000b80: c804 25ad 7e1f d0bf 0000 0000 0000 0000 ..%.~........... +0000b90: 4bbc 7b17 11ee d43f 0000 0000 0000 0000 K.{....?........ +0000ba0: 4057 bff4 a604 b3bf 0000 0000 0000 0000 @W.............. +0000bb0: 204f 5c0e 7187 5d3e 0000 0000 0000 0000 O\.q.]>........ +0000bc0: 6070 df46 86ab 61be 0000 0000 0000 0000 `p.F..a......... +0000bd0: 40e4 5596 c4f6 b2be 0000 0000 0000 0000 @.U............. +0000be0: 003e 6579 2fc2 463e 0000 0000 0000 0000 .>ey/.F>........ +0000bf0: 500b 4582 321f aa3e 0000 0000 0000 0000 P.E.2..>........ +0000c00: 0000 0000 0000 0040 06c8 13a4 8c3a a63d .......@.....:.= +0000c10: 0000 0000 0000 0000 75d4 3257 e329 bb3f ........u.2W.).? +0000c20: 0000 0000 0000 0000 9b49 12ad 2322 c43f .........I..#".? +0000c30: 0000 0000 0000 0000 a2cc ac0f d9ca d0bf ................ +0000c40: 0000 0000 0000 0000 d8ec a498 2321 67be ............#!g. +0000c50: 0000 0000 0000 0000 e8f4 36bb 3418 613e ..........6.4.a> +0000c60: 0000 0000 0000 0000 e08d cf0e c0c9 913e ...............> +0000c70: 0000 0000 0000 0000 f0c4 1ee7 d94e 4f3e .............NO> +0000c80: 0000 0000 0000 0000 20a2 909f 5b09 78be ........ ...[.x. +0000c90: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@ +0000ca0: 2a69 653b ad47 11be 0000 0000 0000 0000 *ie;.G.......... +0000cb0: cede b402 68eb 463e 0000 0000 0000 0000 ....h.F>........ +0000cc0: 3870 f49b c4e9 42be 0000 0000 0000 0000 8p....B......... +0000cd0: 7a5a 85f4 c17f 7dbe 0000 0000 0000 0000 zZ....}......... +0000ce0: b4bd abe6 dea9 afbd 0000 0000 0000 0000 ................ +0000cf0: 303f 810e 3a8d 4d3e 0000 0000 0000 0000 0?..:.M>........ +0000d00: 56c1 caac 92eb 103f 0000 0000 0000 0000 V......?........ +0000d10: 90ea 6654 0d81 4dbe 0000 0000 0000 0000 ..fT..M......... +0000d20: 64dc 70c8 7b05 e2bf 0000 0000 0000 0000 d.p.{........... +0000d30: 0000 0000 0000 0040 881e 655a 1470 193e .......@..eZ.p.> +0000d40: 0000 0000 0000 0000 5c83 cc86 f7c5 a0be ........\....... +0000d50: 0000 0000 0000 0000 97ef ee3f c5d5 a43e ...........?...> +0000d60: 0000 0000 0000 0000 68b0 b504 dde5 7a3e ........h.....z> +0000d70: 0000 0000 0000 0000 2cba e388 789d 55be ........,...x.U. +0000d80: 0000 0000 0000 0000 f8cf 5c01 9a90 453e ..........\...E> +0000d90: 0000 0000 0000 0000 d030 93fe 8c13 e73f .........0.....? +0000da0: 0000 0000 0000 0000 b035 f3eb 43a0 453e .........5..C.E> +0000db0: 0000 0000 0000 0000 0c87 8334 9f14 093f ...........4...? +0000dc0: 0000 0000 0000 0000 2401 9267 ed96 9e11 ........$..g.... +0000dd0: 1453 f0fd 5952 b1be 0000 0000 0000 0000 .S..YR.......... +0000de0: c09b f917 e482 733e 0000 0000 0000 0000 ......s>........ +0000df0: 38a0 a3a4 8b34 70be 0000 0000 0000 0000 8....4p......... +0000e00: 9f13 40bf ee7c 953e 0000 0000 0000 0000 ..@..|.>........ +0000e10: c064 795f 3853 dcbf 0000 0000 0000 0000 .dy_8S.......... +0000e20: 82db 8bbd c448 e0bf 0000 0000 0000 0000 .....H.......... +0000e30: 00d9 583c 9511 13be 0000 0000 0000 0000 ..X<............ +0000e40: 7ed6 1219 5f6a e0bf 0000 0000 0000 0000 ~..._j.......... +0000e50: f062 5384 fbe4 4a3e 0000 0000 0000 0000 .bS...J>........ +0000e60: fca3 76c4 d096 9e11 56a9 ac12 fc7f 5b3e ..v.....V.....[> +0000e70: 0000 0000 0000 0000 7479 84d6 0789 833e ........ty.....> +0000e80: 0000 0000 0000 0000 6eab 07b9 1af0 73be ........n.....s. +0000e90: 0000 0000 0000 0000 1d62 1157 7be7 69be .........b.W{.i. +0000ea0: 0000 0000 0000 0000 70d4 0b85 7ebb e5bf ........p...~... +0000eb0: 0000 0000 0000 0000 0e44 6738 50e2 ce3f .........Dg8P..? +0000ec0: 0000 0000 0000 0000 a033 dbb1 7275 89be .........3..ru.. +0000ed0: 0000 0000 0000 0000 7a0a 264c 8815 d63f ........z.&L...? +0000ee0: 0000 0000 0000 0000 48be 232f 416d 6dbe ........H.#/Amm. +0000ef0: 0000 0000 0000 0000 6c89 eea2 ca96 9e11 ........l....... +0000f00: d229 6415 ccd1 56be 0000 0000 0000 0000 .)d...V......... +0000f10: c5e6 8a3b 6352 6d3e 0000 0000 0000 0000 ...;cRm>........ +0000f20: c006 0629 c7b9 61be 0000 0000 0000 0000 ...)..a......... +0000f30: eb93 83ea 8a6e 873e 0000 0000 0000 0000 .....n.>........ +0000f40: 5e7e cd97 e492 a2bf 0000 0000 0000 0000 ^~.............. +0000f50: 66b4 4e2e c8c7 df3f 0000 0000 0000 0000 f.N....?........ +0000f60: 20b1 e909 b146 6bbe 0000 0000 0000 0000 ....Fk......... +0000f70: 2a3c 70b7 35a3 ddbf 0000 0000 0000 0000 *........ +0000f90: 0000 0000 0000 0000 5885 1587 8115 863e ........X......> +0000fa0: 0000 0000 0000 0000 5731 2901 cb37 8c3f ........W1)..7.? +0000fb0: 0000 0000 0000 0000 78b2 2004 a4f6 93bf ........x. ..... +0000fc0: 0000 0000 0000 0000 0c44 e87d 42c8 38bf .........D.}B.8. +0000fd0: 0000 0000 0000 0000 602d 038e a134 d2bd ........`-...4.. +0000fe0: 0000 0000 0000 0000 5caf 16ba 529a de3d ........\...R..= +0000ff0: 0000 0000 0000 0000 309b d8db 54ed 7abe ........0...T.z. +0001000: 0000 0000 0000 0000 5834 d03b cd6f c83d ........X4.;.o.= +0001010: 0000 0000 0000 0000 40d4 d431 2db2 2f3e ........@..1-./> +0001020: 0000 0000 0000 0000 0a ......... diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.prec8 b/python/converters/vasp/test/_plocar_io/PLOCAR.prec8 new file mode 100644 index 00000000..aa5de303 Binary files /dev/null and b/python/converters/vasp/test/_plocar_io/PLOCAR.prec8 differ diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.prec8.out b/python/converters/vasp/test/_plocar_io/PLOCAR.prec8.out new file mode 100644 index 00000000..92fd8b45 --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/PLOCAR.prec8.out @@ -0,0 +1,272 @@ + nlm = 9 + 1 1 1 1 2.00000 + 1 0.0000000 0.0000000 + 2 0.4050880 0.0000000 + 3 0.4029369 0.0000000 + 4 0.4057568 0.0000000 + 5 -0.0000006 0.0000000 + 6 -0.0000004 0.0000000 + 7 0.0000001 0.0000000 + 8 -0.0000004 0.0000000 + 9 0.0000002 0.0000000 + 1 1 1 2 2.00000 + 1 -0.0000000 0.0000000 + 2 0.1930381 0.0000000 + 3 -0.6538923 0.0000000 + 4 0.4568927 0.0000000 + 5 -0.0000004 0.0000000 + 6 -0.0000007 0.0000000 + 7 -0.0000007 0.0000000 + 8 0.0000001 0.0000000 + 9 0.0000003 0.0000000 + 1 1 1 3 2.00000 + 1 0.0000000 0.0000000 + 2 -0.7428721 0.0000000 + 3 0.1099217 0.0000000 + 4 0.6337009 0.0000000 + 5 0.0000011 0.0000000 + 6 0.0000017 0.0000000 + 7 0.0000004 0.0000000 + 8 -0.0000001 0.0000000 + 9 -0.0000001 0.0000000 + 1 1 1 4 2.00000 + 1 -0.3182364 0.0000000 + 2 0.0000000 0.0000000 + 3 -0.0000000 0.0000000 + 4 -0.0000000 0.0000000 + 5 0.0000001 0.0000000 + 6 0.0000001 0.0000000 + 7 0.0000000 0.0000000 + 8 0.0000001 0.0000000 + 9 0.0000000 0.0000000 + 1 1 1 5 2.00000 + 1 -0.0000008 0.0000000 + 2 -0.0000013 0.0000000 + 3 0.0000010 0.0000000 + 4 0.0000008 0.0000000 + 5 -0.3314341 0.0000000 + 6 -0.3414627 0.0000000 + 7 -0.0000000 0.0000000 + 8 -0.3413397 0.0000000 + 9 -0.0000000 0.0000000 + 1 1 1 6 2.00000 + 1 -0.0000006 0.0000000 + 2 -0.0000005 0.0000000 + 3 -0.0000009 0.0000000 + 4 -0.0000006 0.0000000 + 5 0.5355566 0.0000000 + 6 -0.2614713 0.0000000 + 7 -0.0000001 0.0000000 + 8 -0.2587571 0.0000000 + 9 0.0000000 0.0000000 + 1 1 1 7 2.00000 + 1 0.0000003 0.0000000 + 2 -0.0000010 0.0000000 + 3 0.0000006 0.0000000 + 4 0.0000010 0.0000000 + 5 -0.0019230 0.0000000 + 6 -0.5896138 0.0000000 + 7 0.0000000 0.0000000 + 8 0.5917712 0.0000000 + 9 0.0000001 0.0000000 + 1 1 1 8 0.00000 + 1 -0.0000006 0.0000000 + 2 -0.0000002 0.0000000 + 3 0.0000002 0.0000000 + 4 -0.0000002 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.0000001 0.0000000 + 7 -0.0384668 0.0000000 + 8 -0.0000001 0.0000000 + 9 0.8256005 0.0000000 + 1 1 1 9 0.00000 + 1 0.0000013 0.0000000 + 2 -0.0000007 0.0000000 + 3 0.0000009 0.0000000 + 4 0.0000001 0.0000000 + 5 -0.0000001 0.0000000 + 6 0.0000000 0.0000000 + 7 -0.6450752 0.0000000 + 8 0.0000000 0.0000000 + 9 -0.0484466 0.0000000 + 1 1 2 1 2.00000 + 1 0.0000000 0.0000000 + 2 0.6894316 0.0000000 + 3 0.6894316 0.0000000 + 4 0.0000003 0.0000000 + 5 -0.0000009 0.0000000 + 6 -0.0000008 0.0000000 + 7 -0.0000003 0.0000000 + 8 0.0000010 0.0000000 + 9 0.0000001 0.0000000 + 1 1 2 2 2.00000 + 1 0.0000000 0.0000000 + 2 0.0000002 0.0000000 + 3 0.0000002 0.0000000 + 4 -0.9184595 0.0000000 + 5 0.0000008 0.0000000 + 6 0.0000001 0.0000000 + 7 -0.0000000 0.0000000 + 8 -0.0000008 0.0000000 + 9 0.0000000 0.0000000 + 1 1 2 3 2.00000 + 1 -0.0000000 0.0000000 + 2 0.5870812 0.0000000 + 3 -0.5870812 0.0000000 + 4 -0.0000000 0.0000000 + 5 0.0000000 0.0000000 + 6 0.0000006 0.0000000 + 7 0.0000002 0.0000000 + 8 -0.0000000 0.0000000 + 9 -0.0000005 0.0000000 + 1 1 2 4 2.00000 + 1 0.0652648 0.0000000 + 2 -0.0000003 0.0000000 + 3 0.0000005 0.0000000 + 4 0.0000015 0.0000000 + 5 0.0000000 0.0000000 + 6 -0.2135086 0.0000000 + 7 -0.0808953 0.0000000 + 8 0.0000000 0.0000000 + 9 0.1401148 0.0000000 + 1 1 2 5 2.00000 + 1 0.0000012 0.0000000 + 2 -0.0000015 0.0000000 + 3 -0.0000016 0.0000000 + 4 0.0000004 0.0000000 + 5 -0.5060075 0.0000000 + 6 0.0000005 0.0000000 + 7 0.0000002 0.0000000 + 8 0.5060075 0.0000000 + 9 -0.0000002 0.0000000 + 1 1 2 6 0.66667 + 1 -0.0000000 0.0000000 + 2 0.0431911 0.0000000 + 3 0.0431911 0.0000000 + 4 -0.0000000 0.0000000 + 5 0.0000000 0.0000000 + 6 -0.0000000 0.0000000 + 7 -0.0000000 0.0000000 + 8 -0.0000000 0.0000000 + 9 0.0000000 0.0000000 + 1 1 2 7 0.00000 + 1 -0.0242085 0.0000000 + 2 0.0000003 0.0000000 + 3 0.0000001 0.0000000 + 4 -0.0000002 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.1925365 0.0000000 + 7 -0.1427571 0.0000000 + 8 -0.0000000 0.0000000 + 9 0.2472626 0.0000000 + 1 1 2 8 0.00000 + 1 0.0000019 0.0000000 + 2 -0.0000001 0.0000000 + 3 0.0000000 0.0000000 + 4 0.0000000 0.0000000 + 5 0.0000000 0.0000000 + 6 0.0000033 0.0000000 + 7 -0.0619411 0.0000000 + 8 0.0000000 0.0000000 + 9 -0.0357636 0.0000000 + 1 1 2 9 0.00000 + 1 0.0000000 0.0000000 + 2 0.0000001 0.0000000 + 3 0.0000001 0.0000000 + 4 0.0000000 0.0000000 + 5 -0.2827905 0.0000000 + 6 0.0000001 0.0000000 + 7 0.0000000 0.0000000 + 8 -0.2827905 0.0000000 + 9 -0.0000001 0.0000000 + 1 1 3 1 2.00000 + 1 -0.0000000 0.0000000 + 2 -0.0607441 0.0000000 + 3 -0.0633386 0.0000000 + 4 -0.0619857 0.0000000 + 5 -0.0000001 0.0000000 + 6 0.0000001 0.0000000 + 7 0.0000006 0.0000000 + 8 0.0000000 0.0000000 + 9 -0.0000004 0.0000000 + 1 1 3 2 2.00000 + 1 -0.0000000 0.0000000 + 2 -0.2519223 0.0000000 + 3 0.3270304 0.0000000 + 4 -0.0742897 0.0000000 + 5 0.0000000 0.0000000 + 6 -0.0000000 0.0000000 + 7 -0.0000011 0.0000000 + 8 0.0000000 0.0000000 + 9 0.0000008 0.0000000 + 1 1 3 3 2.00000 + 1 0.0000000 0.0000000 + 2 0.1061079 0.0000000 + 3 0.1572919 0.0000000 + 4 -0.2623809 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.0000000 0.0000000 + 7 0.0000003 0.0000000 + 8 0.0000000 0.0000000 + 9 -0.0000001 0.0000000 + 1 1 3 4 2.00000 + 1 -0.0000000 0.0000000 + 2 0.0000000 0.0000000 + 3 -0.0000000 0.0000000 + 4 -0.0000001 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.0000000 0.0000000 + 7 0.0000645 0.0000000 + 8 -0.0000000 0.0000000 + 9 -0.5631694 0.0000000 + 1 1 3 5 2.00000 + 1 0.0000000 0.0000000 + 2 -0.0000005 0.0000000 + 3 0.0000006 0.0000000 + 4 0.0000001 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.0000000 0.0000000 + 7 0.7211366 0.0000000 + 8 0.0000000 0.0000000 + 9 0.0000478 0.0000000 + 1 1 3 6 0.00000 + 1 -0.0000010 0.0000000 + 2 0.0000001 0.0000000 + 3 -0.0000001 0.0000000 + 4 0.0000003 0.0000000 + 5 -0.4425794 0.0000000 + 6 -0.5088829 0.0000000 + 7 -0.0000000 0.0000000 + 8 -0.5129848 0.0000000 + 9 0.0000000 0.0000000 + 1 1 3 7 0.00000 + 1 0.0000000 0.0000000 + 2 0.0000001 0.0000000 + 3 -0.0000001 0.0000000 + 4 -0.0000000 0.0000000 + 5 -0.6791375 0.0000000 + 6 0.2412815 0.0000000 + 7 -0.0000002 0.0000000 + 8 0.3450642 0.0000000 + 9 -0.0000001 0.0000000 + 1 1 3 8 0.00000 + 1 -0.0000000 0.0000000 + 2 0.0000001 0.0000000 + 3 -0.0000000 0.0000000 + 4 0.0000002 0.0000000 + 5 -0.0362770 0.0000000 + 6 0.4965687 0.0000000 + 7 -0.0000001 0.0000000 + 8 -0.4630865 0.0000000 + 9 0.0000001 0.0000000 + 1 1 3 9 0.00000 + 1 0.0000002 0.0000000 + 2 0.0137783 0.0000000 + 3 -0.0194955 0.0000000 + 4 -0.0003781 0.0000000 + 5 -0.0000000 0.0000000 + 6 0.0000000 0.0000000 + 7 -0.0000001 0.0000000 + 8 0.0000000 0.0000000 + 9 0.0000000 0.0000000 + diff --git a/python/converters/vasp/test/_plocar_io/PLOCAR.trunc b/python/converters/vasp/test/_plocar_io/PLOCAR.trunc new file mode 100644 index 00000000..c45ed08a Binary files /dev/null and b/python/converters/vasp/test/_plocar_io/PLOCAR.trunc differ diff --git a/python/converters/vasp/test/_plocar_io/mytest.py b/python/converters/vasp/test/_plocar_io/mytest.py new file mode 100644 index 00000000..1490b477 --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/mytest.py @@ -0,0 +1,56 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib + +class MyTestCase(unittest.TestCase): + """ + Custom TestCase class supporting additional equality checks: + - numpy array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small, otherwise + the data is truncated. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_plocar_io/runtest.sh b/python/converters/vasp/test/_plocar_io/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_plocar_io/test_fileio.py b/python/converters/vasp/test/_plocar_io/test_fileio.py new file mode 100644 index 00000000..59e013af --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/test_fileio.py @@ -0,0 +1,93 @@ +r""" +Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io' +""" +import mytest +import numpy as np +from plocar_io.c_plocar_io import read_plocar + +################################################################################ +# +# TestFileIO +# +################################################################################ +class TestFileIO(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + + - **if** file PLOCAR does not exist **raise** IOError + - **if** PLOCAR is truncated **raise** IOError + - **if** the precision flag is not 4 or 8 **raise** ValueError + - **if** PLOCAR with prec=8 is read **compare** the output + - **if** PLOCAR with prec=4 is read **compare** the output + """ +# Scenario 1 + def test_no_plocar(self): + err_mess = "Error opening xPLOCAR" + with self.assertRaisesRegexp(IOError, err_mess): + read_plocar('xPLOCAR') + +# Scenario 2 + def test_end_of_file(self): + err_mess = "End-of-file reading" + with self.assertRaisesRegexp(IOError, err_mess): + read_plocar('PLOCAR.trunc') + +# Scenario 3 + def test_wrong_prec(self): + err_mess = "only 'prec = 4, 8' are supported" + with self.assertRaisesRegexp(ValueError, err_mess): + read_plocar('PLOCAR.noprec') + +# Scenario 4 + def test_plocar_prec8(self): + pars, plo, ferw = read_plocar('PLOCAR.prec8') + nion, ns, nk, nb, nlm = plo.shape + + test_file = 'PLOCAR.prec8.out.test' + with open(test_file, 'wt') as f: + f.write(" nlm =%5i\n"%(nlm)) + ion = 1 + isp = 1 + for ik in xrange(nk): + for ib in xrange(nb): + f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib])) + for ilm in xrange(nlm): + p = plo[0, 0, ik, ib, ilm] + f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag)) + + expected_file = 'PLOCAR.prec8.out' + self.assertFileEqual(test_file, expected_file) + +# Scenario 5 + def test_plocar_example(self): + pars, plo, ferw = read_plocar('PLOCAR.example') + nion, ns, nk, nb, nlm = plo.shape + + self.assertEqual(pars['nion'], nion) + self.assertEqual(pars['ns'], ns) + self.assertEqual(pars['nk'], nk) + self.assertEqual(pars['nb'], nb) + + test_file = 'PLOCAR.example.out.test' + with open(test_file, 'wt') as f: + f.write("pars: %s\n"%(pars)) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + for ib in xrange(nb): + f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1, + ferw[ion, isp, ik, ib])) + for ilm in xrange(nlm): + p = plo[ion, isp, ik, ib, ilm] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'PLOCAR.example.out' + self.assertFileEqual(test_file, expected_file) + + + + diff --git a/python/converters/vasp/test/_plocar_io/test_plocar_io.py b/python/converters/vasp/test/_plocar_io/test_plocar_io.py new file mode 100644 index 00000000..3bb77c5f --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/test_plocar_io.py @@ -0,0 +1,10 @@ +r""" +Test suite for module `plocar_io`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/_plotools/.gitignore b/python/converters/vasp/test/_plotools/.gitignore new file mode 100644 index 00000000..1ed2bd4a --- /dev/null +++ b/python/converters/vasp/test/_plotools/.gitignore @@ -0,0 +1,2 @@ +*.pyc +*.test diff --git a/python/converters/vasp/test/_plotools/DOSCAR b/python/converters/vasp/test/_plotools/DOSCAR new file mode 100644 index 00000000..94594e73 --- /dev/null +++ b/python/converters/vasp/test/_plotools/DOSCAR @@ -0,0 +1,609 @@ + 1 1 1 0 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 17.10090628 -34.14880953 301 5.84395237 1.00000000 + -34.149 0.0000E+00 0.0000E+00 + -33.978 0.0000E+00 0.0000E+00 + -33.807 0.0000E+00 0.0000E+00 + -33.636 0.0000E+00 0.0000E+00 + -33.465 0.0000E+00 0.0000E+00 + -33.295 0.0000E+00 0.0000E+00 + -33.124 0.0000E+00 0.0000E+00 + -32.953 0.0000E+00 0.0000E+00 + -32.782 0.3428E-37 0.5857E-38 + -32.611 0.1961E-24 0.3349E-25 + -32.440 0.2784E-14 0.4757E-15 + -32.270 0.8681E-07 0.1483E-07 + -32.099 0.3941E-02 0.6732E-03 + -31.928 -0.2188E+00 -0.3670E-01 + -31.757 0.8736E+01 0.1456E+01 + -31.586 0.8403E+01 0.2891E+01 + -31.415 0.2792E+01 0.3368E+01 + -31.245 0.6307E+01 0.4445E+01 + -31.074 0.7856E+01 0.5787E+01 + -30.903 0.1212E+01 0.5994E+01 + -30.732 0.3246E-01 0.6000E+01 + -30.561 0.3448E-04 0.6000E+01 + -30.390 0.2050E-10 0.6000E+01 + -30.220 0.0000E+00 0.6000E+01 + -30.049 0.0000E+00 0.6000E+01 + -29.878 0.0000E+00 0.6000E+01 + -29.707 0.0000E+00 0.6000E+01 + -29.536 0.0000E+00 0.6000E+01 + -29.366 0.0000E+00 0.6000E+01 + -29.195 0.0000E+00 0.6000E+01 + -29.024 0.0000E+00 0.6000E+01 + -28.853 0.0000E+00 0.6000E+01 + -28.682 0.0000E+00 0.6000E+01 + -28.511 0.0000E+00 0.6000E+01 + -28.341 0.0000E+00 0.6000E+01 + -28.170 0.0000E+00 0.6000E+01 + -27.999 0.0000E+00 0.6000E+01 + -27.828 0.0000E+00 0.6000E+01 + -27.657 0.0000E+00 0.6000E+01 + -27.486 0.0000E+00 0.6000E+01 + -27.316 0.0000E+00 0.6000E+01 + -27.145 0.0000E+00 0.6000E+01 + -26.974 0.0000E+00 0.6000E+01 + -26.803 0.0000E+00 0.6000E+01 + -26.632 0.0000E+00 0.6000E+01 + -26.461 0.0000E+00 0.6000E+01 + -26.291 0.0000E+00 0.6000E+01 + -26.120 0.0000E+00 0.6000E+01 + -25.949 0.0000E+00 0.6000E+01 + -25.778 0.0000E+00 0.6000E+01 + -25.607 0.0000E+00 0.6000E+01 + -25.436 0.0000E+00 0.6000E+01 + -25.266 0.0000E+00 0.6000E+01 + -25.095 0.0000E+00 0.6000E+01 + -24.924 0.0000E+00 0.6000E+01 + -24.753 0.0000E+00 0.6000E+01 + -24.582 0.0000E+00 0.6000E+01 + -24.411 0.0000E+00 0.6000E+01 + -24.241 0.0000E+00 0.6000E+01 + -24.070 0.0000E+00 0.6000E+01 + -23.899 0.0000E+00 0.6000E+01 + -23.728 0.0000E+00 0.6000E+01 + -23.557 0.0000E+00 0.6000E+01 + -23.386 0.0000E+00 0.6000E+01 + -23.216 0.0000E+00 0.6000E+01 + -23.045 0.0000E+00 0.6000E+01 + -22.874 0.0000E+00 0.6000E+01 + -22.703 0.0000E+00 0.6000E+01 + -22.532 0.0000E+00 0.6000E+01 + -22.361 0.0000E+00 0.6000E+01 + -22.191 0.0000E+00 0.6000E+01 + -22.020 0.0000E+00 0.6000E+01 + -21.849 0.0000E+00 0.6000E+01 + -21.678 0.0000E+00 0.6000E+01 + -21.507 0.0000E+00 0.6000E+01 + -21.336 0.0000E+00 0.6000E+01 + -21.166 0.0000E+00 0.6000E+01 + -20.995 0.0000E+00 0.6000E+01 + -20.824 0.0000E+00 0.6000E+01 + -20.653 0.0000E+00 0.6000E+01 + -20.482 0.0000E+00 0.6000E+01 + -20.311 0.0000E+00 0.6000E+01 + -20.141 0.0000E+00 0.6000E+01 + -19.970 0.0000E+00 0.6000E+01 + -19.799 0.0000E+00 0.6000E+01 + -19.628 0.0000E+00 0.6000E+01 + -19.457 0.0000E+00 0.6000E+01 + -19.286 0.0000E+00 0.6000E+01 + -19.116 0.0000E+00 0.6000E+01 + -18.945 0.0000E+00 0.6000E+01 + -18.774 0.0000E+00 0.6000E+01 + -18.603 0.0000E+00 0.6000E+01 + -18.432 0.0000E+00 0.6000E+01 + -18.261 0.0000E+00 0.6000E+01 + -18.091 0.0000E+00 0.6000E+01 + -17.920 0.0000E+00 0.6000E+01 + -17.749 0.0000E+00 0.6000E+01 + -17.578 0.0000E+00 0.6000E+01 + -17.407 0.0000E+00 0.6000E+01 + -17.236 0.0000E+00 0.6000E+01 + -17.066 0.0000E+00 0.6000E+01 + -16.895 0.0000E+00 0.6000E+01 + -16.724 0.0000E+00 0.6000E+01 + -16.553 0.0000E+00 0.6000E+01 + -16.382 0.0000E+00 0.6000E+01 + -16.211 0.0000E+00 0.6000E+01 + -16.041 0.0000E+00 0.6000E+01 + -15.870 0.0000E+00 0.6000E+01 + -15.699 0.0000E+00 0.6000E+01 + -15.528 0.0000E+00 0.6000E+01 + -15.357 0.0000E+00 0.6000E+01 + -15.186 0.0000E+00 0.6000E+01 + -15.016 0.0000E+00 0.6000E+01 + -14.845 0.0000E+00 0.6000E+01 + -14.674 0.0000E+00 0.6000E+01 + -14.503 0.0000E+00 0.6000E+01 + -14.332 0.0000E+00 0.6000E+01 + -14.161 0.0000E+00 0.6000E+01 + -13.991 0.0000E+00 0.6000E+01 + -13.820 0.0000E+00 0.6000E+01 + -13.649 0.0000E+00 0.6000E+01 + -13.478 0.0000E+00 0.6000E+01 + -13.307 0.0000E+00 0.6000E+01 + -13.136 0.0000E+00 0.6000E+01 + -12.966 0.0000E+00 0.6000E+01 + -12.795 0.0000E+00 0.6000E+01 + -12.624 0.0000E+00 0.6000E+01 + -12.453 0.0000E+00 0.6000E+01 + -12.282 0.0000E+00 0.6000E+01 + -12.111 0.0000E+00 0.6000E+01 + -11.941 0.0000E+00 0.6000E+01 + -11.770 0.0000E+00 0.6000E+01 + -11.599 0.0000E+00 0.6000E+01 + -11.428 0.0000E+00 0.6000E+01 + -11.257 0.0000E+00 0.6000E+01 + -11.086 0.0000E+00 0.6000E+01 + -10.916 0.0000E+00 0.6000E+01 + -10.745 0.0000E+00 0.6000E+01 + -10.574 0.0000E+00 0.6000E+01 + -10.403 0.0000E+00 0.6000E+01 + -10.232 0.0000E+00 0.6000E+01 + -10.061 0.0000E+00 0.6000E+01 + -9.891 0.0000E+00 0.6000E+01 + -9.720 0.0000E+00 0.6000E+01 + -9.549 0.0000E+00 0.6000E+01 + -9.378 0.0000E+00 0.6000E+01 + -9.207 0.0000E+00 0.6000E+01 + -9.036 0.0000E+00 0.6000E+01 + -8.866 0.0000E+00 0.6000E+01 + -8.695 0.0000E+00 0.6000E+01 + -8.524 0.0000E+00 0.6000E+01 + -8.353 0.0000E+00 0.6000E+01 + -8.182 0.0000E+00 0.6000E+01 + -8.011 0.0000E+00 0.6000E+01 + -7.841 0.0000E+00 0.6000E+01 + -7.670 0.0000E+00 0.6000E+01 + -7.499 0.0000E+00 0.6000E+01 + -7.328 0.0000E+00 0.6000E+01 + -7.157 0.0000E+00 0.6000E+01 + -6.986 0.0000E+00 0.6000E+01 + -6.816 0.0000E+00 0.6000E+01 + -6.645 0.0000E+00 0.6000E+01 + -6.474 0.0000E+00 0.6000E+01 + -6.303 0.0000E+00 0.6000E+01 + -6.132 0.0000E+00 0.6000E+01 + -5.961 0.0000E+00 0.6000E+01 + -5.791 0.0000E+00 0.6000E+01 + -5.620 0.0000E+00 0.6000E+01 + -5.449 0.0000E+00 0.6000E+01 + -5.278 0.0000E+00 0.6000E+01 + -5.107 0.0000E+00 0.6000E+01 + -4.936 0.0000E+00 0.6000E+01 + -4.766 0.0000E+00 0.6000E+01 + -4.595 0.0000E+00 0.6000E+01 + -4.424 0.0000E+00 0.6000E+01 + -4.253 0.0000E+00 0.6000E+01 + -4.082 0.0000E+00 0.6000E+01 + -3.911 0.0000E+00 0.6000E+01 + -3.741 0.0000E+00 0.6000E+01 + -3.570 0.0000E+00 0.6000E+01 + -3.399 0.0000E+00 0.6000E+01 + -3.228 0.0000E+00 0.6000E+01 + -3.057 0.0000E+00 0.6000E+01 + -2.886 0.0000E+00 0.6000E+01 + -2.716 0.0000E+00 0.6000E+01 + -2.545 0.0000E+00 0.6000E+01 + -2.374 0.0000E+00 0.6000E+01 + -2.203 0.0000E+00 0.6000E+01 + -2.032 0.0000E+00 0.6000E+01 + -1.861 0.0000E+00 0.6000E+01 + -1.691 0.1508E-31 0.6000E+01 + -1.520 0.4300E-20 0.6000E+01 + -1.349 0.2901E-11 0.6000E+01 + -1.178 0.3715E-05 0.6000E+01 + -1.007 0.2036E-02 0.6000E+01 + -0.836 0.1134E+00 0.6020E+01 + -0.666 0.3236E+00 0.6075E+01 + -0.495 -0.5496E-02 0.6074E+01 + -0.324 0.5193E-04 0.6074E+01 + -0.153 0.2420E-09 0.6074E+01 + 0.018 0.0000E+00 0.6074E+01 + 0.189 0.0000E+00 0.6074E+01 + 0.359 0.0000E+00 0.6074E+01 + 0.530 0.0000E+00 0.6074E+01 + 0.701 0.0000E+00 0.6074E+01 + 0.872 0.0000E+00 0.6074E+01 + 1.043 0.0000E+00 0.6074E+01 + 1.213 0.0000E+00 0.6074E+01 + 1.384 0.1441E-25 0.6074E+01 + 1.555 0.3694E-15 0.6074E+01 + 1.726 0.2113E-07 0.6074E+01 + 1.897 0.1843E-02 0.6074E+01 + 2.068 -0.1717E+00 0.6045E+01 + 2.238 0.4911E+01 0.6884E+01 + 2.409 0.4385E+00 0.6959E+01 + 2.580 0.2317E-01 0.6963E+01 + 2.751 0.1027E-04 0.6963E+01 + 2.922 0.1649E-07 0.6963E+01 + 3.093 0.1161E-02 0.6963E+01 + 3.263 -0.9886E-01 0.6946E+01 + 3.434 0.2549E+01 0.7382E+01 + 3.605 0.1134E+00 0.7401E+01 + 3.776 0.1880E+01 0.7722E+01 + 3.947 0.1410E+01 0.7963E+01 + 4.118 0.2885E+01 0.8456E+01 + 4.288 -0.6849E-01 0.8444E+01 + 4.459 0.1593E-01 0.8447E+01 + 4.630 -0.3213E+00 0.8392E+01 + 4.801 0.1107E+02 0.1028E+02 + 4.972 0.1346E+01 0.1051E+02 + 5.143 0.3027E-01 0.1052E+02 + 5.313 0.6891E-04 0.1052E+02 + 5.484 0.8093E-04 0.1052E+02 + 5.655 0.1912E-01 0.1052E+02 + 5.826 0.1840E+01 0.1084E+02 + 5.997 0.4326E+01 0.1158E+02 + 6.168 0.3115E+00 0.1163E+02 + 6.338 0.6462E-02 0.1163E+02 + 6.509 0.1132E-04 0.1163E+02 + 6.680 0.8927E-11 0.1163E+02 + 6.851 0.7510E-09 0.1163E+02 + 7.022 0.2862E-03 0.1163E+02 + 7.193 -0.1755E-01 0.1163E+02 + 7.363 0.3080E+01 0.1215E+02 + 7.534 0.2128E+01 0.1252E+02 + 7.705 -0.1424E+00 0.1249E+02 + 7.876 0.4758E+01 0.1330E+02 + 8.047 0.1429E+01 0.1355E+02 + 8.218 0.4090E+01 0.1425E+02 + 8.388 0.9009E+01 0.1579E+02 + 8.559 0.2760E+01 0.1626E+02 + 8.730 0.4220E+01 0.1698E+02 + 8.901 -0.9675E-01 0.1696E+02 + 9.072 0.8982E-03 0.1696E+02 + 9.243 0.5584E-08 0.1696E+02 + 9.413 0.0000E+00 0.1696E+02 + 9.584 0.0000E+00 0.1696E+02 + 9.755 0.0000E+00 0.1696E+02 + 9.926 0.0000E+00 0.1696E+02 + 10.097 0.4864E-37 0.1696E+02 + 10.268 0.2294E-24 0.1696E+02 + 10.438 0.2678E-14 0.1696E+02 + 10.609 0.6806E-07 0.1696E+02 + 10.780 0.2349E-02 0.1696E+02 + 10.951 -0.1323E+00 0.1694E+02 + 11.122 0.2769E+01 0.1741E+02 + 11.293 -0.4470E-01 0.1741E+02 + 11.463 0.7455E-02 0.1741E+02 + 11.634 0.1064E-05 0.1741E+02 + 11.805 0.1554E-12 0.1741E+02 + 11.976 0.0000E+00 0.1741E+02 + 12.147 0.0000E+00 0.1741E+02 + 12.318 0.0000E+00 0.1741E+02 + 12.488 0.0000E+00 0.1741E+02 + 12.659 0.0000E+00 0.1741E+02 + 12.830 0.0000E+00 0.1741E+02 + 13.001 0.0000E+00 0.1741E+02 + 13.172 0.0000E+00 0.1741E+02 + 13.343 0.0000E+00 0.1741E+02 + 13.513 0.0000E+00 0.1741E+02 + 13.684 0.0000E+00 0.1741E+02 + 13.855 0.1244E-33 0.1741E+02 + 14.026 0.1396E-21 0.1741E+02 + 14.197 0.3803E-12 0.1741E+02 + 14.368 0.2119E-05 0.1741E+02 + 14.538 0.1137E-01 0.1741E+02 + 14.709 0.3659E-02 0.1741E+02 + 14.880 0.3617E+01 0.1803E+02 + 15.051 -0.1653E+00 0.1800E+02 + 15.222 0.2517E-02 0.1800E+02 + 15.393 0.5772E-07 0.1800E+02 + 15.563 0.1926E-14 0.1800E+02 + 15.734 0.0000E+00 0.1800E+02 + 15.905 0.0000E+00 0.1800E+02 + 16.076 0.0000E+00 0.1800E+02 + 16.247 0.0000E+00 0.1800E+02 + 16.418 0.0000E+00 0.1800E+02 + 16.588 0.0000E+00 0.1800E+02 + 16.759 0.0000E+00 0.1800E+02 + 16.930 0.0000E+00 0.1800E+02 + 17.101 0.0000E+00 0.1800E+02 + 17.10090628 -34.14880953 301 5.84395237 1.00000000 + -34.149 0.0000E+00 0.0000E+00 0.0000E+00 + -33.978 0.0000E+00 0.0000E+00 0.0000E+00 + -33.807 0.0000E+00 0.0000E+00 0.0000E+00 + -33.636 0.0000E+00 0.0000E+00 0.0000E+00 + -33.465 0.0000E+00 0.0000E+00 0.0000E+00 + -33.295 0.0000E+00 0.0000E+00 0.0000E+00 + -33.124 0.0000E+00 0.0000E+00 0.0000E+00 + -32.953 0.0000E+00 0.0000E+00 0.0000E+00 + -32.782 0.2282E-40 0.3359E-37 0.5411E-41 + -32.611 0.1305E-27 0.1921E-24 0.3095E-28 + -32.440 0.1853E-17 0.2728E-14 0.4398E-18 + -32.270 0.5762E-10 0.8504E-07 0.1383E-10 + -32.099 0.2518E-05 0.3861E-02 0.7137E-06 + -31.928 -0.1566E-03 -0.2142E+00 -0.2459E-04 + -31.757 0.3856E-02 0.8567E+01 0.3103E-02 + -31.586 0.1543E-02 0.8270E+01 0.4254E-02 + -31.415 -0.3177E-04 0.2760E+01 0.1220E-02 + -31.245 0.3742E-04 0.6273E+01 0.1032E-02 + -31.074 0.1298E-03 0.7836E+01 0.2060E-03 + -30.903 -0.2630E-05 0.1210E+01 -0.3012E-05 + -30.732 0.2432E-07 0.3240E-01 0.4557E-07 + -30.561 0.1332E-12 0.3442E-04 0.2841E-12 + -30.390 0.2660E-32 0.2046E-10 0.1981E-19 + -30.220 0.0000E+00 0.0000E+00 0.0000E+00 + -30.049 0.0000E+00 0.0000E+00 0.0000E+00 + -29.878 0.0000E+00 0.0000E+00 0.0000E+00 + -29.707 0.0000E+00 0.0000E+00 0.0000E+00 + -29.536 0.0000E+00 0.0000E+00 0.0000E+00 + -29.366 0.0000E+00 0.0000E+00 0.0000E+00 + -29.195 0.0000E+00 0.0000E+00 0.0000E+00 + -29.024 0.0000E+00 0.0000E+00 0.0000E+00 + -28.853 0.0000E+00 0.0000E+00 0.0000E+00 + -28.682 0.0000E+00 0.0000E+00 0.0000E+00 + -28.511 0.0000E+00 0.0000E+00 0.0000E+00 + -28.341 0.0000E+00 0.0000E+00 0.0000E+00 + -28.170 0.0000E+00 0.0000E+00 0.0000E+00 + -27.999 0.0000E+00 0.0000E+00 0.0000E+00 + -27.828 0.0000E+00 0.0000E+00 0.0000E+00 + -27.657 0.0000E+00 0.0000E+00 0.0000E+00 + -27.486 0.0000E+00 0.0000E+00 0.0000E+00 + -27.316 0.0000E+00 0.0000E+00 0.0000E+00 + -27.145 0.0000E+00 0.0000E+00 0.0000E+00 + -26.974 0.0000E+00 0.0000E+00 0.0000E+00 + -26.803 0.0000E+00 0.0000E+00 0.0000E+00 + -26.632 0.0000E+00 0.0000E+00 0.0000E+00 + -26.461 0.0000E+00 0.0000E+00 0.0000E+00 + -26.291 0.0000E+00 0.0000E+00 0.0000E+00 + -26.120 0.0000E+00 0.0000E+00 0.0000E+00 + -25.949 0.0000E+00 0.0000E+00 0.0000E+00 + -25.778 0.0000E+00 0.0000E+00 0.0000E+00 + -25.607 0.0000E+00 0.0000E+00 0.0000E+00 + -25.436 0.0000E+00 0.0000E+00 0.0000E+00 + -25.266 0.0000E+00 0.0000E+00 0.0000E+00 + -25.095 0.0000E+00 0.0000E+00 0.0000E+00 + -24.924 0.0000E+00 0.0000E+00 0.0000E+00 + -24.753 0.0000E+00 0.0000E+00 0.0000E+00 + -24.582 0.0000E+00 0.0000E+00 0.0000E+00 + -24.411 0.0000E+00 0.0000E+00 0.0000E+00 + -24.241 0.0000E+00 0.0000E+00 0.0000E+00 + -24.070 0.0000E+00 0.0000E+00 0.0000E+00 + -23.899 0.0000E+00 0.0000E+00 0.0000E+00 + -23.728 0.0000E+00 0.0000E+00 0.0000E+00 + -23.557 0.0000E+00 0.0000E+00 0.0000E+00 + -23.386 0.0000E+00 0.0000E+00 0.0000E+00 + -23.216 0.0000E+00 0.0000E+00 0.0000E+00 + -23.045 0.0000E+00 0.0000E+00 0.0000E+00 + -22.874 0.0000E+00 0.0000E+00 0.0000E+00 + -22.703 0.0000E+00 0.0000E+00 0.0000E+00 + -22.532 0.0000E+00 0.0000E+00 0.0000E+00 + -22.361 0.0000E+00 0.0000E+00 0.0000E+00 + -22.191 0.0000E+00 0.0000E+00 0.0000E+00 + -22.020 0.0000E+00 0.0000E+00 0.0000E+00 + -21.849 0.0000E+00 0.0000E+00 0.0000E+00 + -21.678 0.0000E+00 0.0000E+00 0.0000E+00 + -21.507 0.0000E+00 0.0000E+00 0.0000E+00 + -21.336 0.0000E+00 0.0000E+00 0.0000E+00 + -21.166 0.0000E+00 0.0000E+00 0.0000E+00 + -20.995 0.0000E+00 0.0000E+00 0.0000E+00 + -20.824 0.0000E+00 0.0000E+00 0.0000E+00 + -20.653 0.0000E+00 0.0000E+00 0.0000E+00 + -20.482 0.0000E+00 0.0000E+00 0.0000E+00 + -20.311 0.0000E+00 0.0000E+00 0.0000E+00 + -20.141 0.0000E+00 0.0000E+00 0.0000E+00 + -19.970 0.0000E+00 0.0000E+00 0.0000E+00 + -19.799 0.0000E+00 0.0000E+00 0.0000E+00 + -19.628 0.0000E+00 0.0000E+00 0.0000E+00 + -19.457 0.0000E+00 0.0000E+00 0.0000E+00 + -19.286 0.0000E+00 0.0000E+00 0.0000E+00 + -19.116 0.0000E+00 0.0000E+00 0.0000E+00 + -18.945 0.0000E+00 0.0000E+00 0.0000E+00 + -18.774 0.0000E+00 0.0000E+00 0.0000E+00 + -18.603 0.0000E+00 0.0000E+00 0.0000E+00 + -18.432 0.0000E+00 0.0000E+00 0.0000E+00 + -18.261 0.0000E+00 0.0000E+00 0.0000E+00 + -18.091 0.0000E+00 0.0000E+00 0.0000E+00 + -17.920 0.0000E+00 0.0000E+00 0.0000E+00 + -17.749 0.0000E+00 0.0000E+00 0.0000E+00 + -17.578 0.0000E+00 0.0000E+00 0.0000E+00 + -17.407 0.0000E+00 0.0000E+00 0.0000E+00 + -17.236 0.0000E+00 0.0000E+00 0.0000E+00 + -17.066 0.0000E+00 0.0000E+00 0.0000E+00 + -16.895 0.0000E+00 0.0000E+00 0.0000E+00 + -16.724 0.0000E+00 0.0000E+00 0.0000E+00 + -16.553 0.0000E+00 0.0000E+00 0.0000E+00 + -16.382 0.0000E+00 0.0000E+00 0.0000E+00 + -16.211 0.0000E+00 0.0000E+00 0.0000E+00 + -16.041 0.0000E+00 0.0000E+00 0.0000E+00 + -15.870 0.0000E+00 0.0000E+00 0.0000E+00 + -15.699 0.0000E+00 0.0000E+00 0.0000E+00 + -15.528 0.0000E+00 0.0000E+00 0.0000E+00 + -15.357 0.0000E+00 0.0000E+00 0.0000E+00 + -15.186 0.0000E+00 0.0000E+00 0.0000E+00 + -15.016 0.0000E+00 0.0000E+00 0.0000E+00 + -14.845 0.0000E+00 0.0000E+00 0.0000E+00 + -14.674 0.0000E+00 0.0000E+00 0.0000E+00 + -14.503 0.0000E+00 0.0000E+00 0.0000E+00 + -14.332 0.0000E+00 0.0000E+00 0.0000E+00 + -14.161 0.0000E+00 0.0000E+00 0.0000E+00 + -13.991 0.0000E+00 0.0000E+00 0.0000E+00 + -13.820 0.0000E+00 0.0000E+00 0.0000E+00 + -13.649 0.0000E+00 0.0000E+00 0.0000E+00 + -13.478 0.0000E+00 0.0000E+00 0.0000E+00 + -13.307 0.0000E+00 0.0000E+00 0.0000E+00 + -13.136 0.0000E+00 0.0000E+00 0.0000E+00 + -12.966 0.0000E+00 0.0000E+00 0.0000E+00 + -12.795 0.0000E+00 0.0000E+00 0.0000E+00 + -12.624 0.0000E+00 0.0000E+00 0.0000E+00 + -12.453 0.0000E+00 0.0000E+00 0.0000E+00 + -12.282 0.0000E+00 0.0000E+00 0.0000E+00 + -12.111 0.0000E+00 0.0000E+00 0.0000E+00 + -11.941 0.0000E+00 0.0000E+00 0.0000E+00 + -11.770 0.0000E+00 0.0000E+00 0.0000E+00 + -11.599 0.0000E+00 0.0000E+00 0.0000E+00 + -11.428 0.0000E+00 0.0000E+00 0.0000E+00 + -11.257 0.0000E+00 0.0000E+00 0.0000E+00 + -11.086 0.0000E+00 0.0000E+00 0.0000E+00 + -10.916 0.0000E+00 0.0000E+00 0.0000E+00 + -10.745 0.0000E+00 0.0000E+00 0.0000E+00 + -10.574 0.0000E+00 0.0000E+00 0.0000E+00 + -10.403 0.0000E+00 0.0000E+00 0.0000E+00 + -10.232 0.0000E+00 0.0000E+00 0.0000E+00 + -10.061 0.0000E+00 0.0000E+00 0.0000E+00 + -9.891 0.0000E+00 0.0000E+00 0.0000E+00 + -9.720 0.0000E+00 0.0000E+00 0.0000E+00 + -9.549 0.0000E+00 0.0000E+00 0.0000E+00 + -9.378 0.0000E+00 0.0000E+00 0.0000E+00 + -9.207 0.0000E+00 0.0000E+00 0.0000E+00 + -9.036 0.0000E+00 0.0000E+00 0.0000E+00 + -8.866 0.0000E+00 0.0000E+00 0.0000E+00 + -8.695 0.0000E+00 0.0000E+00 0.0000E+00 + -8.524 0.0000E+00 0.0000E+00 0.0000E+00 + -8.353 0.0000E+00 0.0000E+00 0.0000E+00 + -8.182 0.0000E+00 0.0000E+00 0.0000E+00 + -8.011 0.0000E+00 0.0000E+00 0.0000E+00 + -7.841 0.0000E+00 0.0000E+00 0.0000E+00 + -7.670 0.0000E+00 0.0000E+00 0.0000E+00 + -7.499 0.0000E+00 0.0000E+00 0.0000E+00 + -7.328 0.0000E+00 0.0000E+00 0.0000E+00 + -7.157 0.0000E+00 0.0000E+00 0.0000E+00 + -6.986 0.0000E+00 0.0000E+00 0.0000E+00 + -6.816 0.0000E+00 0.0000E+00 0.0000E+00 + -6.645 0.0000E+00 0.0000E+00 0.0000E+00 + -6.474 0.0000E+00 0.0000E+00 0.0000E+00 + -6.303 0.0000E+00 0.0000E+00 0.0000E+00 + -6.132 0.0000E+00 0.0000E+00 0.0000E+00 + -5.961 0.0000E+00 0.0000E+00 0.0000E+00 + -5.791 0.0000E+00 0.0000E+00 0.0000E+00 + -5.620 0.0000E+00 0.0000E+00 0.0000E+00 + -5.449 0.0000E+00 0.0000E+00 0.0000E+00 + -5.278 0.0000E+00 0.0000E+00 0.0000E+00 + -5.107 0.0000E+00 0.0000E+00 0.0000E+00 + -4.936 0.0000E+00 0.0000E+00 0.0000E+00 + -4.766 0.0000E+00 0.0000E+00 0.0000E+00 + -4.595 0.0000E+00 0.0000E+00 0.0000E+00 + -4.424 0.0000E+00 0.0000E+00 0.0000E+00 + -4.253 0.0000E+00 0.0000E+00 0.0000E+00 + -4.082 0.0000E+00 0.0000E+00 0.0000E+00 + -3.911 0.0000E+00 0.0000E+00 0.0000E+00 + -3.741 0.0000E+00 0.0000E+00 0.0000E+00 + -3.570 0.0000E+00 0.0000E+00 0.0000E+00 + -3.399 0.0000E+00 0.0000E+00 0.0000E+00 + -3.228 0.0000E+00 0.0000E+00 0.0000E+00 + -3.057 0.0000E+00 0.0000E+00 0.0000E+00 + -2.886 0.0000E+00 0.0000E+00 0.0000E+00 + -2.716 0.0000E+00 0.0000E+00 0.0000E+00 + -2.545 0.0000E+00 0.0000E+00 0.0000E+00 + -2.374 0.0000E+00 0.0000E+00 0.0000E+00 + -2.203 0.0000E+00 0.0000E+00 0.0000E+00 + -2.032 0.0000E+00 0.0000E+00 0.0000E+00 + -1.861 0.0000E+00 0.0000E+00 0.0000E+00 + -1.691 0.8099E-32 0.1367E-62 0.1622E-42 + -1.520 0.2309E-20 0.3896E-51 0.4625E-31 + -1.349 0.1558E-11 0.2629E-42 0.3121E-22 + -1.178 0.1995E-05 0.3366E-36 0.3996E-16 + -1.007 0.1093E-02 0.1845E-33 0.2190E-13 + -0.836 0.6089E-01 0.1027E-31 0.1220E-11 + -0.666 0.1738E+00 0.2932E-31 0.3481E-11 + -0.495 -0.2951E-02 -0.4980E-33 -0.5912E-13 + -0.324 0.2789E-04 0.4705E-35 0.5586E-15 + -0.153 0.1299E-09 0.2193E-40 0.2603E-20 + 0.018 0.0000E+00 0.0000E+00 0.0000E+00 + 0.189 0.0000E+00 0.0000E+00 0.0000E+00 + 0.359 0.0000E+00 0.0000E+00 0.0000E+00 + 0.530 0.0000E+00 0.0000E+00 0.0000E+00 + 0.701 0.0000E+00 0.0000E+00 0.0000E+00 + 0.872 0.0000E+00 0.0000E+00 0.0000E+00 + 1.043 0.0000E+00 0.0000E+00 0.0000E+00 + 1.213 0.0000E+00 0.0000E+00 0.0000E+00 + 1.384 0.3864E-26 0.8487E-27 0.4497E-26 + 1.555 0.9904E-16 0.2176E-16 0.1153E-15 + 1.726 0.5665E-08 0.1244E-08 0.6594E-08 + 1.897 0.4940E-03 0.1085E-03 0.5750E-03 + 2.068 -0.4603E-01 -0.1011E-01 -0.5358E-01 + 2.238 0.1317E+01 0.2892E+00 0.1533E+01 + 2.409 0.1176E+00 0.2582E-01 0.1368E+00 + 2.580 0.6212E-02 0.1365E-02 0.7230E-02 + 2.751 0.2753E-05 0.6047E-06 0.3204E-05 + 2.922 0.8456E-09 0.1593E-08 0.8831E-08 + 3.093 0.5951E-04 0.1122E-03 0.6221E-03 + 3.263 -0.5066E-02 -0.9550E-02 -0.5296E-01 + 3.434 0.1306E+00 0.2462E+00 0.1365E+01 + 3.605 0.7168E-02 0.1351E-01 0.5448E-01 + 3.776 0.1498E-02 0.1115E-02 0.1449E+01 + 3.947 0.3581E-01 0.2981E-02 0.1090E+01 + 4.118 0.1593E+00 0.1326E-01 0.2235E+01 + 4.288 -0.3799E-02 -0.3160E-03 -0.5305E-01 + 4.459 0.3529E-04 0.1850E-02 0.9953E-02 + 4.630 0.2305E-09 -0.3490E-01 -0.2077E+00 + 4.801 0.1012E-11 0.9395E+00 0.7761E+01 + 4.972 -0.4885E-13 -0.4536E-01 0.1311E+01 + 5.143 0.1235E-14 0.1147E-02 0.2449E-01 + 5.313 0.5375E-11 0.5226E-07 0.6163E-04 + 5.484 0.4760E-05 0.1406E-04 0.3678E-04 + 5.655 0.1115E-02 0.3295E-02 0.8762E-02 + 5.826 0.1092E+00 0.3226E+00 0.8285E+00 + 5.997 0.1975E+00 0.5835E+00 0.2436E+01 + 6.168 -0.1863E-02 -0.5502E-02 0.3082E+00 + 6.338 0.2204E-04 0.6510E-04 0.5891E-02 + 6.509 0.7017E-10 0.2073E-09 0.1064E-04 + 6.680 0.9358E-23 0.1488E-18 0.8389E-11 + 6.851 0.1030E-21 0.3246E-10 0.6418E-09 + 7.022 0.3923E-16 0.1237E-04 0.2446E-03 + 7.193 -0.2406E-14 -0.7587E-03 -0.1500E-01 + 7.363 0.2299E-10 0.1331E+00 0.2633E+01 + 7.534 0.2215E-05 0.9189E-01 0.1819E+01 + 7.705 -0.2154E-03 -0.4014E-03 -0.1353E+00 + 7.876 0.6585E-02 0.3074E-01 0.4480E+01 + 8.047 0.7363E-03 0.3778E-02 0.1344E+01 + 8.218 0.3293E-04 0.8301E-02 0.3896E+01 + 8.388 0.1716E-07 0.7527E-01 0.8529E+01 + 8.559 0.3604E-10 0.7904E-02 0.2641E+01 + 8.730 0.4255E-10 0.4352E-01 0.4011E+01 + 8.901 -0.9775E-12 -0.9930E-03 -0.9195E-01 + 9.072 0.9084E-14 0.9189E-05 0.8537E-03 + 9.243 0.5648E-19 0.5713E-10 0.5308E-08 + 9.413 0.0000E+00 0.0000E+00 0.0000E+00 + 9.584 0.0000E+00 0.0000E+00 0.0000E+00 + 9.755 0.0000E+00 0.0000E+00 0.0000E+00 + 9.926 0.0000E+00 0.0000E+00 0.0000E+00 + 10.097 0.9369E-38 0.9180E-38 0.1894E-37 + 10.268 0.4418E-25 0.4329E-25 0.8930E-25 + 10.438 0.5159E-15 0.5055E-15 0.1043E-14 + 10.609 0.1311E-07 0.1285E-07 0.2650E-07 + 10.780 0.4524E-03 0.4432E-03 0.9144E-03 + 10.951 -0.2549E-01 -0.2498E-01 -0.5153E-01 + 11.122 0.5333E+00 0.5226E+00 0.1078E+01 + 11.293 -0.8611E-02 -0.8437E-02 -0.1741E-01 + 11.463 0.1436E-02 0.1407E-02 0.2902E-02 + 11.634 0.2049E-06 0.2008E-06 0.4142E-06 + 11.805 0.2993E-13 0.2933E-13 0.6050E-13 + 11.976 0.0000E+00 0.0000E+00 0.0000E+00 + 12.147 0.0000E+00 0.0000E+00 0.0000E+00 + 12.318 0.0000E+00 0.0000E+00 0.0000E+00 + 12.488 0.0000E+00 0.0000E+00 0.0000E+00 + 12.659 0.0000E+00 0.0000E+00 0.0000E+00 + 12.830 0.0000E+00 0.0000E+00 0.0000E+00 + 13.001 0.0000E+00 0.0000E+00 0.0000E+00 + 13.172 0.0000E+00 0.0000E+00 0.0000E+00 + 13.343 0.0000E+00 0.0000E+00 0.0000E+00 + 13.513 0.0000E+00 0.0000E+00 0.0000E+00 + 13.684 0.0000E+00 0.0000E+00 0.0000E+00 + 13.855 0.3209E-47 0.3498E-34 0.5894E-34 + 14.026 0.3601E-35 0.3925E-22 0.6614E-22 + 14.197 0.9807E-26 0.1069E-12 0.1802E-12 + 14.368 0.5466E-19 0.5958E-06 0.1004E-05 + 14.538 0.2931E-15 0.3195E-02 0.5384E-02 + 14.709 0.9435E-16 0.1028E-02 0.1733E-02 + 14.880 0.9327E-13 0.1017E+01 0.1713E+01 + 15.051 -0.4263E-14 -0.4647E-01 -0.7831E-01 + 15.222 0.6490E-16 0.7075E-03 0.1192E-02 + 15.393 0.1489E-20 0.1623E-07 0.2734E-07 + 15.563 0.4966E-28 0.5413E-15 0.9122E-15 + 15.734 0.0000E+00 0.0000E+00 0.0000E+00 + 15.905 0.0000E+00 0.0000E+00 0.0000E+00 + 16.076 0.0000E+00 0.0000E+00 0.0000E+00 + 16.247 0.0000E+00 0.0000E+00 0.0000E+00 + 16.418 0.0000E+00 0.0000E+00 0.0000E+00 + 16.588 0.0000E+00 0.0000E+00 0.0000E+00 + 16.759 0.0000E+00 0.0000E+00 0.0000E+00 + 16.930 0.0000E+00 0.0000E+00 0.0000E+00 + 17.101 0.0000E+00 0.0000E+00 0.0000E+00 diff --git a/python/converters/vasp/test/_plotools/EIGENVAL b/python/converters/vasp/test/_plotools/EIGENVAL new file mode 100644 index 00000000..04b5ed4b --- /dev/null +++ b/python/converters/vasp/test/_plotools/EIGENVAL @@ -0,0 +1,50 @@ + 1 1 1 1 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 11 4 9 + + 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01 + 1 -31.099965 + 2 -31.099965 + 3 -31.099965 + 4 -0.813470 + 5 5.974027 + 6 5.974027 + 7 5.974027 + 8 7.986328 + 9 7.986328 + + 0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00 + 1 -31.819277 + 2 -31.322999 + 3 -31.105684 + 4 2.193081 + 5 4.784864 + 6 5.839340 + 7 7.833446 + 8 8.202781 + 9 8.589551 + + 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00 + 1 -31.750021 + 2 -31.750021 + 3 -31.217560 + 4 3.978315 + 5 4.708263 + 6 4.708263 + 7 8.262522 + 8 8.262522 + 9 14.771374 + + -0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00 + 1 -31.719893 + 2 -31.577292 + 3 -31.577292 + 4 3.383714 + 5 3.756320 + 6 7.355029 + 7 7.355029 + 8 8.411511 + 9 11.054129 diff --git a/python/converters/vasp/test/_plotools/IBZKPT b/python/converters/vasp/test/_plotools/IBZKPT new file mode 100644 index 00000000..e724e052 --- /dev/null +++ b/python/converters/vasp/test/_plotools/IBZKPT @@ -0,0 +1,7 @@ +Automatically generated mesh + 4 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 12 + 0.33333333333333 0.33333333333333 0.00000000000000 8 + -0.33333333333333 0.33333333333333 0.33333333333333 6 diff --git a/python/converters/vasp/test/_plotools/OUTCAR b/python/converters/vasp/test/_plotools/OUTCAR new file mode 100644 index 00000000..61b740df --- /dev/null +++ b/python/converters/vasp/test/_plotools/OUTCAR @@ -0,0 +1,1835 @@ + vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex + + executed on gfortran date 2015.02.19 13:40:40 + running on 1 total cores + distrk: each k-point on 1 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 1 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW V_pv 07Sep2000 + POTCAR: PAW V_pv 07Sep2000 + VRHFIN =V: p6 d4 s1 + LEXCH = CA + EATOM = 1323.7742 eV, 97.2947 Ry + + TITEL = PAW V_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.700 partial core radius + POMASS = 50.941; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 263.722; ENMIN = 197.791 eV + RCLOC = 1.779 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 598.473 + DEXC = 0.000 + RMAX = 2.359 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.430 radius for radial grids + RDEPT = 1.700 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -5334.6266 2.0000 + 2 0 0.50 -595.8619 2.0000 + 2 1 1.50 -498.2253 6.0000 + 3 0 0.50 -66.0397 2.0000 + 3 1 1.50 -40.3980 6.0000 + 3 2 2.50 -2.6339 4.0000 + 4 0 0.50 -4.0393 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -40.3979618 23 2.000 + 1 5.4423304 23 2.000 + 2 -2.6338670 23 2.300 + 2 -1.2520253 23 2.300 + 0 -4.0392529 23 2.300 + 0 27.2116520 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + PAW V_pv 07Sep2000 : + energy of atom 1 EATOM=-1323.7742 + kinetic energy error for atom= 0.0058 (will be added to EATOM!!) + + + POSCAR: V SF test + positions in direct lattice + velocities in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 2 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- + + LATTYP: Found a body centered cubic cell. + ALAT = 2.9878000000 + + Lattice vectors: + + A1 = ( -1.4939000000, 1.4939000000, 1.4939000000) + A2 = ( 1.4939000000, -1.4939000000, 1.4939000000) + A3 = ( 1.4939000000, 1.4939000000, -1.4939000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + body centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 48 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry O_h . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + body centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 48 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry O_h . + + + irot : 1 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 1 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 2 + -------------------------------------------------------------------- + isymop: -1 0 0 + 0 -1 0 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 3 + -------------------------------------------------------------------- + isymop: 0 0 1 + 1 0 0 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 4 + -------------------------------------------------------------------- + isymop: 0 0 -1 + -1 0 0 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 5 + -------------------------------------------------------------------- + isymop: 0 1 0 + 0 0 1 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 6 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 0 0 -1 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 7 + -------------------------------------------------------------------- + isymop: 0 1 0 + 0 1 -1 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 8 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 0 -1 1 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 9 + -------------------------------------------------------------------- + isymop: 1 0 0 + 1 -1 0 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 10 + -------------------------------------------------------------------- + isymop: -1 0 0 + -1 1 0 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 11 + -------------------------------------------------------------------- + isymop: 0 0 1 + -1 0 1 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 12 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 1 0 -1 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 13 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 1 0 -1 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 14 + -------------------------------------------------------------------- + isymop: 0 -1 1 + -1 0 1 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 15 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 0 -1 1 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 16 + -------------------------------------------------------------------- + isymop: -1 1 0 + 0 1 -1 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 17 + -------------------------------------------------------------------- + isymop: -1 0 1 + -1 1 0 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 18 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 1 -1 0 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 19 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 1 0 0 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 20 + -------------------------------------------------------------------- + isymop: -1 0 1 + -1 0 0 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 21 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 0 0 1 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 22 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 0 0 -1 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 23 + -------------------------------------------------------------------- + isymop: -1 1 0 + 0 1 0 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 24 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 0 -1 0 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 25 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 0 1 -1 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 26 + -------------------------------------------------------------------- + isymop: 0 0 1 + 0 -1 1 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 27 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 1 -1 0 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 28 + -------------------------------------------------------------------- + isymop: 0 1 0 + -1 1 0 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 29 + -------------------------------------------------------------------- + isymop: -1 0 0 + -1 0 1 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 30 + -------------------------------------------------------------------- + isymop: 1 0 0 + 1 0 -1 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 31 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 1 0 -1 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 32 + -------------------------------------------------------------------- + isymop: -1 1 0 + -1 0 1 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 33 + -------------------------------------------------------------------- + isymop: -1 0 1 + 0 -1 1 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 34 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 0 1 -1 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 35 + -------------------------------------------------------------------- + isymop: 0 1 -1 + -1 1 0 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 36 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 1 -1 0 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 37 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 0 0 -1 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 38 + -------------------------------------------------------------------- + isymop: -1 0 1 + 0 0 1 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 39 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 0 -1 0 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 40 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 0 1 0 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 41 + -------------------------------------------------------------------- + isymop: -1 1 0 + -1 0 0 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 42 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 1 0 0 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 43 + -------------------------------------------------------------------- + isymop: -1 0 0 + 0 0 -1 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 44 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 0 1 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 45 + -------------------------------------------------------------------- + isymop: 0 -1 0 + -1 0 0 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 46 + -------------------------------------------------------------------- + isymop: 0 1 0 + 1 0 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 47 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 0 -1 0 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 48 + -------------------------------------------------------------------- + isymop: 0 0 1 + 0 1 0 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + KPOINTS: k-points + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + 48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.333333 0.000000 0.000000 12.000000 + 0.333333 0.333333 0.000000 8.000000 + -0.333333 0.333333 0.333333 6.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.000000 0.333333 0.333333 12.000000 + 0.333333 0.333333 0.666667 8.000000 + 0.666667 -0.000000 -0.000000 6.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 9 + number of dos NEDOS = 301 number of ions NIONS = 1 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 8000 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207 + dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 + dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 + support grid NGXF= 80 NGYF= 80 NGZF= 80 + ions per type = 1 + NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u. + NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 19 NGY = 19 NGZ = 19 + SYSTEM = V + POSCAR = V SF test + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 1 job : 0-new 1-cont 2-samecut + ICHARG = 1 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.72 4.72 4.72*2*pi/ulx,y,z + ENINI = 500.0 initial cutoff + ENAUG = 598.5 eV augmentation charge cutoff + NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.153E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 50.94 + Ionic Valenz + ZVAL = 11.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 11.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= T optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.28E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 13.34 90.00 + Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193 + Thomas-Fermi vector in A = 2.642121 + + Write flags + LWAVE = T write WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 2 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 3 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 2 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 500.00 + volume of cell : 13.34 + direct lattice vectors reciprocal lattice vectors + -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 + 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 + 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 + + length of vectors + 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 + + + + old parameters found on file WAVECAR: + energy-cutoff : 500.00 + volume of cell : 13.34 + direct lattice vectors reciprocal lattice vectors + -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 + 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 + 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 + + length of vectors + + + k-points in units of 2pi/SCALE and weight: k-points + 0.00000000 0.00000000 0.00000000 0.037 + 0.00000000 0.33333333 0.33333333 0.444 + 0.33333333 0.33333333 0.66666667 0.296 + 0.66666667 -0.00000000 -0.00000000 0.222 + + k-points in reciprocal lattice and weights: k-points + 0.00000000 0.00000000 0.00000000 0.037 + 0.33333333 0.00000000 0.00000000 0.444 + 0.33333333 0.33333333 0.00000000 0.296 + -0.33333333 0.33333333 0.33333333 0.222 + + position of ions in fractional coordinates (direct lattice) + 0.00000000 0.00000000 0.00000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 0.00000000 0.00000000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 321 + k-point 2 : 0.3333 0.0000 0.0000 plane waves: 350 + k-point 3 : 0.3333 0.3333 0.0000 plane waves: 333 + k-point 4 : -0.3333 0.3333 0.3333 plane waves: 334 + + maximum and minimum number of plane-waves per node : 350 321 + + maximum number of plane-waves: 350 + maximum index in each direction: + IXMAX= 5 IYMAX= 4 IZMAX= 4 + IXMIN= -5 IYMIN= -5 IZMIN= -5 + + WARNING: aliasing errors must be expected set NGX to 22 to avoid them + NGY is ok and might be reduce to 20 + NGZ is ok and might be reduce to 20 + aliasing errors are usually negligible using standard VASP settings + and one can safely disregard these warnings + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 43541. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 207. kBytes + fftplans : 9608. kBytes + grid : 3500. kBytes + one-center: 15. kBytes + wavefun : 211. kBytes + + Broyden mixing: mesh for mixing (old mesh) + NGX = 9 NGY = 9 NGZ = 9 + (NGX = 40 NGY = 40 NGZ = 40) + gives a total of 729 points + + initial charge density was supplied: + number of electron 11.0000001 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 131019 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.747 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD executed in parallel + FEWALD: cpu time 0.02: real time 0.00 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.08: real time 0.01 + SETDIJ: cpu time 0.43: real time 0.05 + EDDAV: cpu time 0.28: real time 0.04 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.80: real time 0.10 + + eigenvalue-minimisations : 72 + total energy-change (2. order) :-0.3607050E+01 (-0.1329591E+03) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00527157 + eigenvalues EBANDS = -158.87611961 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -3.60704961 eV + + energy without entropy = -3.60177804 energy(sigma->0) = -3.60573172 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.28: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.28: real time 0.04 + + eigenvalue-minimisations : 73 + total energy-change (2. order) :-0.6251543E+01 (-0.5022761E+01) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933688 + eigenvalues EBANDS = -165.12359716 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.85859248 eV + + energy without entropy = -9.84925560 energy(sigma->0) = -9.85625826 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.24: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.25: real time 0.03 + + eigenvalue-minimisations : 63 + total energy-change (2. order) :-0.1916239E+00 (-0.1867081E+00) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31522114 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05021634 eV + + energy without entropy = -10.04087958 energy(sigma->0) = -10.04788215 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.22: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.22: real time 0.03 + + eigenvalue-minimisations : 63 + total energy-change (2. order) :-0.6464665E-03 (-0.6462300E-03) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31586761 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05086281 eV + + energy without entropy = -10.04152605 energy(sigma->0) = -10.04852862 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.19: real time 0.02 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.33: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.54: real time 0.07 + + eigenvalue-minimisations : 62 + total energy-change (2. order) :-0.4900846E-05 (-0.4901315E-05) + number of electron 11.0000001 magnetization + augmentation part 4.5843479 magnetization + + Broyden mixing: + rms(total) = 0.38931E+00 rms(broyden)= 0.38713E+00 + rms(prec ) = 0.77935E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31587251 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05086771 eV + + energy without entropy = -10.04153095 energy(sigma->0) = -10.04853352 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.25: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 1.00: real time 0.13 + + eigenvalue-minimisations : 72 + total energy-change (2. order) : 0.4542073E-01 (-0.1028885E-01) + number of electron 11.0000001 magnetization + augmentation part 4.6333393 magnetization + + Broyden mixing: + rms(total) = 0.32511E+00 rms(broyden)= 0.32500E+00 + rms(prec ) = 0.44839E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8427 + 1.8427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -251.49903640 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.31112760 + PAW double counting = 1512.01533700 -1494.93514383 + entropy T*S EENTRO = -0.00953603 + eigenvalues EBANDS = -168.45061607 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.00544698 eV + + energy without entropy = -9.99591095 energy(sigma->0) = -10.00306297 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.20: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.96: real time 0.12 + + eigenvalue-minimisations : 73 + total energy-change (2. order) : 0.7787893E-02 (-0.2217404E-02) + number of electron 11.0000001 magnetization + augmentation part 4.6454380 magnetization + + Broyden mixing: + rms(total) = 0.13806E+00 rms(broyden)= 0.13805E+00 + rms(prec ) = 0.17948E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7677 + 1.1386 2.3968 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.12922671 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.24893659 + PAW double counting = 1442.02679998 -1425.54475140 + entropy T*S EENTRO = -0.00854256 + eigenvalues EBANDS = -169.15329574 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99765908 eV + + energy without entropy = -9.98911652 energy(sigma->0) = -9.99552344 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.20: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.96: real time 0.12 + + eigenvalue-minimisations : 72 + total energy-change (2. order) : 0.1892672E-02 (-0.1258810E-03) + number of electron 11.0000001 magnetization + augmentation part 4.6417685 magnetization + + Broyden mixing: + rms(total) = 0.59290E-02 rms(broyden)= 0.59288E-02 + rms(prec ) = 0.11437E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5800 + 2.4981 1.1209 1.1209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.12072559 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.25453040 + PAW double counting = 1402.39780367 -1386.19164756 + entropy T*S EENTRO = -0.00851326 + eigenvalues EBANDS = -168.88963481 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99576641 eV + + energy without entropy = -9.98725315 energy(sigma->0) = -9.99363810 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.22: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.97: real time 0.12 + + eigenvalue-minimisations : 77 + total energy-change (2. order) : 0.6248862E-05 (-0.4989408E-05) + number of electron 11.0000001 magnetization + augmentation part 4.6422488 magnetization + + Broyden mixing: + rms(total) = 0.20071E-02 rms(broyden)= 0.20069E-02 + rms(prec ) = 0.30073E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8246 + 1.0381 1.1221 2.5086 2.6297 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.07203143 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.25270327 + PAW double counting = 1400.68328469 -1384.48861981 + entropy T*S EENTRO = -0.00844601 + eigenvalues EBANDS = -168.92507162 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99576016 eV + + energy without entropy = -9.98731415 energy(sigma->0) = -9.99364866 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.16: real time 0.02 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.91: real time 0.11 + + eigenvalue-minimisations : 55 + total energy-change (2. order) :-0.2638173E-05 (-0.5987658E-06) + number of electron 11.0000001 magnetization + augmentation part 4.6424864 magnetization + + Broyden mixing: + rms(total) = 0.97890E-03 rms(broyden)= 0.97843E-03 + rms(prec ) = 0.15974E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6894 + 2.6464 2.5149 0.9584 1.1635 1.1635 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.08760088 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.25330069 + PAW double counting = 1402.75339521 -1386.53753650 + entropy T*S EENTRO = -0.00844322 + eigenvalues EBANDS = -168.93129885 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99576280 eV + + energy without entropy = -9.98731958 energy(sigma->0) = -9.99365200 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.12: real time 0.01 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.54: real time 0.07 + + eigenvalue-minimisations : 38 + total energy-change (2. order) : 0.3651744E-06 (-0.1644459E-06) + number of electron 11.0000001 magnetization + augmentation part 4.6424864 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.10153291 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.25398425 + PAW double counting = 1402.64345375 -1386.42726146 + entropy T*S EENTRO = -0.00845882 + eigenvalues EBANDS = -168.91836799 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99576244 eV + + energy without entropy = -9.98730362 energy(sigma->0) = -9.99364773 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.9339 + (the norm of the test charge is 1.0000) + 1 -46.7799 + + + + E-fermi : 5.8440 XC(G=0): -13.1912 alpha+bet :-14.7286 + + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -31.1000 2.00000 + 2 -31.1000 2.00000 + 3 -31.1000 2.00000 + 4 -0.8135 2.00000 + 5 5.9740 -0.05634 + 6 5.9740 -0.05634 + 7 5.9740 -0.05634 + 8 7.9863 0.00000 + 9 7.9863 0.00000 + + k-point 2 : 0.3333 0.0000 0.0000 + band No. band energies occupation + 1 -31.8193 2.00000 + 2 -31.3230 2.00000 + 3 -31.1057 2.00000 + 4 2.1931 2.00000 + 5 4.7849 2.00000 + 6 5.8393 1.09742 + 7 7.8334 0.00000 + 8 8.2028 0.00000 + 9 8.5896 0.00000 + + k-point 3 : 0.3333 0.3333 0.0000 + band No. band energies occupation + 1 -31.7500 2.00000 + 2 -31.7500 2.00000 + 3 -31.2176 2.00000 + 4 3.9783 2.00000 + 5 4.7083 2.00000 + 6 4.7083 2.00000 + 7 8.2625 0.00000 + 8 8.2625 0.00000 + 9 14.7714 0.00000 + + k-point 4 : -0.3333 0.3333 0.3333 + band No. band energies occupation + 1 -31.7199 2.00000 + 2 -31.5773 2.00000 + 3 -31.5773 2.00000 + 4 3.3837 2.00000 + 5 3.7563 2.00000 + 6 7.3550 0.00000 + 7 7.3550 0.00000 + 8 8.4115 0.00000 + 9 11.0541 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 +-38.486 -0.000 -0.000 8.461 0.000 0.000 -0.000 0.000 + -0.000 -38.486 -0.000 0.000 8.461 0.000 0.000 -0.000 + -0.000 -0.000 -38.486 0.000 0.000 8.461 -0.000 0.000 + 8.461 0.000 0.000 4.876 -0.000 -0.000 0.000 -0.000 + 0.000 8.461 0.000 -0.000 4.876 -0.000 -0.000 0.000 + 0.000 0.000 8.461 -0.000 -0.000 4.876 0.000 -0.000 + -0.000 0.000 -0.000 0.000 -0.000 0.000 -5.396 -0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.396 + 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 + 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 + -0.000 0.000 -0.000 0.000 -0.000 0.000 -5.672 -0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.672 + 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 + 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 + 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 + total augmentation occupancy for first ion, spin component: 1 + 1.989 -0.000 -0.000 -0.041 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + -0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + -0.000 0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + -0.041 -0.000 0.000 0.141 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 -0.041 0.000 -0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + -0.000 -0.000 -0.041 -0.000 0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 3.713 -0.000 0.000 -0.000 0.000 -1.863 0.000 0.000 0.000 -0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 3.713 -0.000 -0.000 -0.000 0.000 -1.863 0.000 0.000 -0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 0.000 -1.992 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 3.713 0.000 0.000 0.000 0.000 -1.863 -0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 -0.000 -1.992 + 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 -0.000 0.980 0.000 -0.000 -0.000 -0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 0.000 0.980 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 0.000 -0.000 0.000 1.097 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 -0.000 -0.000 0.000 0.000 0.980 -0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 -0.000 0.000 0.000 1.097 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + + + + total charge + +# of ion s p d tot +---------------------------------------- + 1 0.363 6.264 3.055 9.683 + + CHARGE: cpu time 0.32: real time 0.04 + FORLOC: cpu time 0.01: real time 0.00 + FORNL : cpu time 1.73: real time 0.22 + STRESS: cpu time 0.63: real time 0.63 + FORCOR: cpu time 0.01: real time 0.01 + FORHAR: cpu time 0.01: real time 0.01 + MIXING: cpu time 0.00: real time 0.00 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 101.92705 101.92705 101.92705 + Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000 + Hartree 83.36698 83.36698 83.36698 -0.00000 -0.00000 -0.00000 + E(xc) -58.96320 -58.96320 -58.96320 -0.00000 -0.00000 -0.00000 + Local 115.39901 115.39901 115.39901 -0.00000 -0.00000 -0.00000 + n-local -71.87875 -72.73245 -72.73242 1.40721 -1.99586 -1.40717 + augment 35.01424 35.01424 35.01424 0.00000 0.00000 0.00000 + Kinetic 153.23946 146.10857 146.10852 -1.47409 2.71298 1.47403 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.92928 -0.92928 -0.92928 -0.00000 0.00000 -0.00000 + in kB -111.64272 -111.64272 -111.64272 -0.00000 0.00000 -0.00000 + external pressure = -111.64 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 500.00 + volume of cell : 13.34 + direct lattice vectors reciprocal lattice vectors + -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 + 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 + 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 + + length of vectors + 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 + ----------------------------------------------------------------------------------------------- + -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -9.99576244 eV + + energy without entropy= -9.98730362 energy(sigma->0) = -9.99364773 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.04: real time 0.04 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 10.33: real time 1.98 + 4ORBIT: cpu time 0.00: real time 0.00 + Writing non-normalized projected localized orbitals... +# of ions: 1 # of spin-components 1 # of k-points: 4 # of bands: 9 + + + + + total charge + +# of ion s p d tot +---------------------------------------- + 1 0.363 6.264 3.055 9.683 + + + total amount of memory used by VASP on root node 43541. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 207. kBytes + fftplans : 9608. kBytes + grid : 3500. kBytes + one-center: 15. kBytes + wavefun : 211. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 10.817 + User time (sec): 10.433 + System time (sec): 0.384 + Elapsed time (sec): 2.459 + + Maximum memory used (kb): 73516. + Average memory used (kb): 0. + + Minor page faults: 26599 + Major page faults: 0 + Voluntary context switches: 156 diff --git a/python/converters/vasp/test/_plotools/PLOCAR b/python/converters/vasp/test/_plotools/PLOCAR new file mode 100644 index 00000000..2d6c7af3 Binary files /dev/null and b/python/converters/vasp/test/_plotools/PLOCAR differ diff --git a/python/converters/vasp/test/_plotools/POSCAR b/python/converters/vasp/test/_plotools/POSCAR new file mode 100644 index 00000000..89a0ebcb --- /dev/null +++ b/python/converters/vasp/test/_plotools/POSCAR @@ -0,0 +1,10 @@ + V SF test + 2.9878 + -0.5 0.5 0.5 + 0.5 -0.5 0.5 + 0.5 0.5 -0.5 + V + 1 +Direct + 0.0 0.0 0.0 + diff --git a/python/converters/vasp/test/_plotools/densmat.out b/python/converters/vasp/test/_plotools/densmat.out new file mode 100644 index 00000000..fddea444 --- /dev/null +++ b/python/converters/vasp/test/_plotools/densmat.out @@ -0,0 +1,10 @@ +density matrix: [[[[ 2.71066432e-01 -1.07856040e-02 9.07814858e-03 -2.60324510e-01 + -2.14321077e-09] + [ -1.07856040e-02 2.97099774e-01 9.52322235e-02 -1.38848431e-02 + -1.97357976e-01] + [ 9.07814858e-03 9.52322235e-02 1.42730494e-01 4.53909162e-03 + -4.31946315e-02] + [ -2.60324510e-01 -1.38848431e-02 4.53909162e-03 2.95736883e-01 + 4.02728377e-02] + [ -2.14321077e-09 -1.97357976e-01 -4.31946315e-02 4.02728377e-02 + 2.35328545e-01]]]] diff --git a/python/converters/vasp/test/_plotools/example.cfg b/python/converters/vasp/test/_plotools/example.cfg new file mode 100644 index 00000000..6158ea30 --- /dev/null +++ b/python/converters/vasp/test/_plotools/example.cfg @@ -0,0 +1,8 @@ + +[Shell 1] +LSHELL = 2 +IONS = 1 +EMIN = -15.0 +EMAX = 5.0 + + diff --git a/python/converters/vasp/test/_plotools/mytest.py b/python/converters/vasp/test/_plotools/mytest.py new file mode 100644 index 00000000..38f0689e --- /dev/null +++ b/python/converters/vasp/test/_plotools/mytest.py @@ -0,0 +1,56 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib + +class MyTestCase(unittest.TestCase): + """ + Custom TestCase class supporting additional equality checks: + - numpy array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small; + the data is truncated for files larger than MAX_SIZE bytes. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_plotools/projgroups.out b/python/converters/vasp/test/_plotools/projgroups.out new file mode 100644 index 00000000..622fe2b8 --- /dev/null +++ b/python/converters/vasp/test/_plotools/projgroups.out @@ -0,0 +1,115 @@ +pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 2 (-0.495364636183+0j) + 3 (1.61749496311e-14+0j) + 4 (0.495365083218+0j) + 5 (2.86656725024e-08+0j) + 1 (2.31630860326e-12+0j) + 2 (-2.07712407274e-08+0j) + 3 (6.79555596435e-05+0j) + 4 (2.07689296872e-08+0j) + 5 (-0.686951518059+0j) + 1 (-2.55608547661e-08+0j) + 2 (1.27339729872e-08+0j) + 3 (-0.749936163425+0j) + 4 (1.27377095538e-08+0j) + 5 (-6.18639533059e-05+0j) +3 8 + 1 (-7.42354511196e-10+0j) + 2 (-0.407458901405+0j) + 3 (-0.132825627923+0j) + 4 (-1.12258624618e-09+0j) + 5 (0.230060741305+0j) + 1 (-0.529840826988+0j) + 2 (1.02242869726e-09+0j) + 3 (1.47169805231e-08+0j) + 4 (0.529840826988+0j) + 5 (8.58095106082e-09+0j) + 1 (-5.59593660299e-09+0j) + 2 (-0.46026712656+0j) + 3 (-0.189698129892+0j) + 4 (-3.64733043767e-09+0j) + 5 (0.328566819429+0j) + 1 (-5.92653073284e-08+0j) + 2 (-0.511403858662+0j) + 3 (0.342116594315+0j) + 4 (-5.81566510505e-08+0j) + 5 (-0.592563331127+0j) + 1 (9.17969966707e-09+0j) + 2 (3.7528921637e-10+0j) + 3 (0.743389487267+0j) + 4 (-7.80711495452e-09+0j) + 5 (0.429196119308+0j) + 1 (-0.60352396965+0j) + 2 (5.06060757743e-07+0j) + 3 (1.02901012156e-07+0j) + 4 (-0.60352396965+0j) + 5 (-1.76288821763e-07+0j) +3 7 + 1 (-0.157831609249+0j) + 2 (0.157831639051+0j) + 3 (1.93573299612e-08+0j) + 4 (0.157831639051+0j) + 5 (5.40782289825e-14+0j) + 1 (-1.07380124348e-07+0j) + 2 (-0.227066069841+0j) + 3 (-1.22580686934e-07+0j) + 4 (0.227065965533+0j) + 5 (0.299297988415+0j) + 1 (0.115845791996+0j) + 2 (0.057922616601+0j) + 3 (0.13223952055+0j) + 4 (0.0579231306911+0j) + 5 (3.36705625159e-07+0j) + 1 (0.159106343985+0j) + 2 (0.0795532241464+0j) + 3 (-0.240490317345+0j) + 4 (0.0795530825853+0j) + 5 (1.18692518924e-07+0j) + 1 (3.98122104173e-08+0j) + 2 (-0.241537705064+0j) + 3 (-6.01558127755e-08+0j) + 4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/projortho.out b/python/converters/vasp/test/_plotools/projortho.out new file mode 100644 index 00000000..622fe2b8 --- /dev/null +++ b/python/converters/vasp/test/_plotools/projortho.out @@ -0,0 +1,115 @@ +pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 2 (-0.495364636183+0j) + 3 (1.61749496311e-14+0j) + 4 (0.495365083218+0j) + 5 (2.86656725024e-08+0j) + 1 (2.31630860326e-12+0j) + 2 (-2.07712407274e-08+0j) + 3 (6.79555596435e-05+0j) + 4 (2.07689296872e-08+0j) + 5 (-0.686951518059+0j) + 1 (-2.55608547661e-08+0j) + 2 (1.27339729872e-08+0j) + 3 (-0.749936163425+0j) + 4 (1.27377095538e-08+0j) + 5 (-6.18639533059e-05+0j) +3 8 + 1 (-7.42354511196e-10+0j) + 2 (-0.407458901405+0j) + 3 (-0.132825627923+0j) + 4 (-1.12258624618e-09+0j) + 5 (0.230060741305+0j) + 1 (-0.529840826988+0j) + 2 (1.02242869726e-09+0j) + 3 (1.47169805231e-08+0j) + 4 (0.529840826988+0j) + 5 (8.58095106082e-09+0j) + 1 (-5.59593660299e-09+0j) + 2 (-0.46026712656+0j) + 3 (-0.189698129892+0j) + 4 (-3.64733043767e-09+0j) + 5 (0.328566819429+0j) + 1 (-5.92653073284e-08+0j) + 2 (-0.511403858662+0j) + 3 (0.342116594315+0j) + 4 (-5.81566510505e-08+0j) + 5 (-0.592563331127+0j) + 1 (9.17969966707e-09+0j) + 2 (3.7528921637e-10+0j) + 3 (0.743389487267+0j) + 4 (-7.80711495452e-09+0j) + 5 (0.429196119308+0j) + 1 (-0.60352396965+0j) + 2 (5.06060757743e-07+0j) + 3 (1.02901012156e-07+0j) + 4 (-0.60352396965+0j) + 5 (-1.76288821763e-07+0j) +3 7 + 1 (-0.157831609249+0j) + 2 (0.157831639051+0j) + 3 (1.93573299612e-08+0j) + 4 (0.157831639051+0j) + 5 (5.40782289825e-14+0j) + 1 (-1.07380124348e-07+0j) + 2 (-0.227066069841+0j) + 3 (-1.22580686934e-07+0j) + 4 (0.227065965533+0j) + 5 (0.299297988415+0j) + 1 (0.115845791996+0j) + 2 (0.057922616601+0j) + 3 (0.13223952055+0j) + 4 (0.0579231306911+0j) + 5 (3.36705625159e-07+0j) + 1 (0.159106343985+0j) + 2 (0.0795532241464+0j) + 3 (-0.240490317345+0j) + 4 (0.0795530825853+0j) + 5 (1.18692518924e-07+0j) + 1 (3.98122104173e-08+0j) + 2 (-0.241537705064+0j) + 3 (-6.01558127755e-08+0j) + 4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/projshells.out b/python/converters/vasp/test/_plotools/projshells.out new file mode 100644 index 00000000..1368195d --- /dev/null +++ b/python/converters/vasp/test/_plotools/projshells.out @@ -0,0 +1,115 @@ +pars: {'ion_list': array([0]), 'user_index': 1, 'lshell': 2} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 2 (-0.495364636183+0j) + 3 (1.61749496311e-14+0j) + 4 (0.495365083218+0j) + 5 (2.86656725024e-08+0j) + 1 (2.31630860326e-12+0j) + 2 (-2.07712407274e-08+0j) + 3 (6.79555596435e-05+0j) + 4 (2.07689296872e-08+0j) + 5 (-0.686951518059+0j) + 1 (-2.55608547661e-08+0j) + 2 (1.27339729872e-08+0j) + 3 (-0.749936163425+0j) + 4 (1.27377095538e-08+0j) + 5 (-6.18639533059e-05+0j) +3 8 + 1 (-7.42354511196e-10+0j) + 2 (-0.407458901405+0j) + 3 (-0.132825627923+0j) + 4 (-1.12258624618e-09+0j) + 5 (0.230060741305+0j) + 1 (-0.529840826988+0j) + 2 (1.02242869726e-09+0j) + 3 (1.47169805231e-08+0j) + 4 (0.529840826988+0j) + 5 (8.58095106082e-09+0j) + 1 (-5.59593660299e-09+0j) + 2 (-0.46026712656+0j) + 3 (-0.189698129892+0j) + 4 (-3.64733043767e-09+0j) + 5 (0.328566819429+0j) + 1 (-5.92653073284e-08+0j) + 2 (-0.511403858662+0j) + 3 (0.342116594315+0j) + 4 (-5.81566510505e-08+0j) + 5 (-0.592563331127+0j) + 1 (9.17969966707e-09+0j) + 2 (3.7528921637e-10+0j) + 3 (0.743389487267+0j) + 4 (-7.80711495452e-09+0j) + 5 (0.429196119308+0j) + 1 (-0.60352396965+0j) + 2 (5.06060757743e-07+0j) + 3 (1.02901012156e-07+0j) + 4 (-0.60352396965+0j) + 5 (-1.76288821763e-07+0j) +3 7 + 1 (-0.157831609249+0j) + 2 (0.157831639051+0j) + 3 (1.93573299612e-08+0j) + 4 (0.157831639051+0j) + 5 (5.40782289825e-14+0j) + 1 (-1.07380124348e-07+0j) + 2 (-0.227066069841+0j) + 3 (-1.22580686934e-07+0j) + 4 (0.227065965533+0j) + 5 (0.299297988415+0j) + 1 (0.115845791996+0j) + 2 (0.057922616601+0j) + 3 (0.13223952055+0j) + 4 (0.0579231306911+0j) + 5 (3.36705625159e-07+0j) + 1 (0.159106343985+0j) + 2 (0.0795532241464+0j) + 3 (-0.240490317345+0j) + 4 (0.0795530825853+0j) + 5 (1.18692518924e-07+0j) + 1 (3.98122104173e-08+0j) + 2 (-0.241537705064+0j) + 3 (-6.01558127755e-08+0j) + 4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/runtest.sh b/python/converters/vasp/test/_plotools/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_plotools/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_plotools/test_consistency.py b/python/converters/vasp/test/_plotools/test_consistency.py new file mode 100644 index 00000000..eeac9961 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_consistency.py @@ -0,0 +1,34 @@ + +import vaspio +from inpconf import ConfigParameters +import mytest + +################################################################################ +# +# TestDataConsistency +# +################################################################################ +class TestDataConsistency(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + + - **if** file PLOCAR does not exist **raise** IOError + - **if** PLOCAR is truncated **raise** IOError + - **if** the precision flag is not 4 or 8 **raise** ValueError + - **if** PLOCAR with prec=8 is read **compare** the output + - **if** PLOCAR with prec=4 is read **compare** the output + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + print pars.shells + print pars.groups + diff --git a/python/converters/vasp/test/_plotools/test_plotools.py b/python/converters/vasp/test/_plotools/test_plotools.py new file mode 100644 index 00000000..c26da112 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_plotools.py @@ -0,0 +1,10 @@ +r""" +Test suite for module `plotools`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') +# unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) + unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/_plotools/test_projgroups.py b/python/converters/vasp/test/_plotools/test_projgroups.py new file mode 100644 index 00000000..de238537 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_projgroups.py @@ -0,0 +1,79 @@ + +import numpy as np +import vaspio +from inpconf import ConfigParameters +from plotools import ProjectorShell, ProjectorGroup +import mytest + +################################################################################ +# +# TestProjectorGroup +# +################################################################################ +class TestProjectorGroup(mytest.MyTestCase): + """ + Class: + + ProjectorGroup(sh_pars, proj_raw) + + Scenarios: + - test output for a correct input + - test the output of 'orthogonalization()' (sanity check) + """ + def setUp(self): + conf_file = 'example.cfg' + self.pars = ConfigParameters(conf_file) + self.pars.parse_input() + self.vasp_data = vaspio.VaspData('./') + + efermi = self.vasp_data.doscar.efermi + eigvals = self.vasp_data.eigenval.eigs - efermi + + self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)] + self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals) + +# Scenario 1 + def test_example(self): +# proj_sh.select_projectors(ib_win, nb_min, nb_max) +# + testout = 'projgroups.out.test' + nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(self.pars.groups[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = self.proj_gr.ib_win[ik, 0, 0] + ib2 = self.proj_gr.ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + ib1w = ib1 - self.proj_gr.nb_min + ib2w = ib2 - self.proj_gr.nb_min + 1 + for ib in xrange(ib1w, ib2w): + for ilm in xrange(nlm): + p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + +# Scenario 2 + def test_ortho(self): + self.proj_gr.orthogonalize() + + testout = 'projortho.out.test' + nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(self.pars.groups[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = self.proj_gr.ib_win[ik, 0, 0] + ib2 = self.proj_gr.ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + ib1w = ib1 - self.proj_gr.nb_min + ib2w = ib2 - self.proj_gr.nb_min + 1 + for ib in xrange(ib1w, ib2w): + for ilm in xrange(nlm): + p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'projortho.out' + self.assertFileEqual(testout, expected_file) + diff --git a/python/converters/vasp/test/_plotools/test_projshells.py b/python/converters/vasp/test/_plotools/test_projshells.py new file mode 100644 index 00000000..c78bd7f5 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_projshells.py @@ -0,0 +1,86 @@ + +import numpy as np +import vaspio +import elstruct +from inpconf import ConfigParameters +from plotools import select_bands, ProjectorShell +import mytest + +################################################################################ +# +# TestProjectorShell +# +################################################################################ +class TestProjectorShell(mytest.MyTestCase): + """ + Class: + + ProjectorShell(sh_pars, proj_raw) + + Scenarios: + - compare output for a correct input + - test density matrix + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo) + + proj_sh.select_projectors(ib_win, nb_min, nb_max) + + testout = 'projshells.out.test' + nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(pars.shells[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = ib_win[ik, 0, 0] + ib2 = ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + for ib in xrange(ib2 - nb_min + 1): + for ilm in xrange(nlm): + p = proj_sh.proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'projshells.out' + self.assertFileEqual(testout, expected_file) + +# Scenario 2 + def test_dens_mat(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + el_struct = elstruct.ElectronicStructure(vasp_data) + + efermi = el_struct.efermi + eigvals = el_struct.eigvals - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo) + + proj_sh.select_projectors(ib_win, nb_min, nb_max) + + dens_mat = proj_sh.density_matrix(el_struct) + print dens_mat + + testout = 'densmat.out.test' + with open(testout, 'wt') as f: + f.write("density matrix: %s\n"%(dens_mat)) + + expected_file = 'densmat.out' + self.assertFileEqual(testout, expected_file) + diff --git a/python/converters/vasp/test/_plotools/test_select_bands.py b/python/converters/vasp/test/_plotools/test_select_bands.py new file mode 100644 index 00000000..75dd399d --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_select_bands.py @@ -0,0 +1,73 @@ + +import numpy as np +import vaspio +from inpconf import ConfigParameters +from plotools import select_bands +import mytest + +################################################################################ +# +# TestSelectBands +# +################################################################################ +class TestSelectBands(mytest.MyTestCase): + """ + Function: + + def select_bands(eigvals, emin, emax) + + Scenarios: + - compare output for a correct input + - **if** emin > max(eigvals) **raise** Exception + - **if** emax > min(eigvals) **raise** Exception + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + nb_min_exp = 3 + nb_max_exp = 8 + ib_win_exp = np.array([[[3, 8]], [[3, 8]], [[3, 7]], [[3, 7]]]) + + self.assertEqual(nb_min, nb_min_exp) + self.assertEqual(nb_max, nb_max_exp) + self.assertEqual(ib_win, ib_win_exp) + +# Scenario 2 + def test_emin_too_large(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = 20.0 + emax = 25.0 + with self.assertRaisesRegexp(Exception, "Energy window does not overlap"): + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + +# Scenario 3 + def test_emax_too_small(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = -50.0 + emax = -55.0 + with self.assertRaisesRegexp(Exception, "Energy window does not overlap"): + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + diff --git a/python/converters/vasp/test/_vaspio/.gitignore b/python/converters/vasp/test/_vaspio/.gitignore new file mode 100644 index 00000000..1ed2bd4a --- /dev/null +++ b/python/converters/vasp/test/_vaspio/.gitignore @@ -0,0 +1,2 @@ +*.pyc +*.test diff --git a/python/converters/vasp/test/_vaspio/DOSCAR.example b/python/converters/vasp/test/_vaspio/DOSCAR.example new file mode 100644 index 00000000..94594e73 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/DOSCAR.example @@ -0,0 +1,609 @@ + 1 1 1 0 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 17.10090628 -34.14880953 301 5.84395237 1.00000000 + -34.149 0.0000E+00 0.0000E+00 + -33.978 0.0000E+00 0.0000E+00 + -33.807 0.0000E+00 0.0000E+00 + -33.636 0.0000E+00 0.0000E+00 + -33.465 0.0000E+00 0.0000E+00 + -33.295 0.0000E+00 0.0000E+00 + -33.124 0.0000E+00 0.0000E+00 + -32.953 0.0000E+00 0.0000E+00 + -32.782 0.3428E-37 0.5857E-38 + -32.611 0.1961E-24 0.3349E-25 + -32.440 0.2784E-14 0.4757E-15 + -32.270 0.8681E-07 0.1483E-07 + -32.099 0.3941E-02 0.6732E-03 + -31.928 -0.2188E+00 -0.3670E-01 + -31.757 0.8736E+01 0.1456E+01 + -31.586 0.8403E+01 0.2891E+01 + -31.415 0.2792E+01 0.3368E+01 + -31.245 0.6307E+01 0.4445E+01 + -31.074 0.7856E+01 0.5787E+01 + -30.903 0.1212E+01 0.5994E+01 + -30.732 0.3246E-01 0.6000E+01 + -30.561 0.3448E-04 0.6000E+01 + -30.390 0.2050E-10 0.6000E+01 + -30.220 0.0000E+00 0.6000E+01 + -30.049 0.0000E+00 0.6000E+01 + -29.878 0.0000E+00 0.6000E+01 + -29.707 0.0000E+00 0.6000E+01 + -29.536 0.0000E+00 0.6000E+01 + -29.366 0.0000E+00 0.6000E+01 + -29.195 0.0000E+00 0.6000E+01 + -29.024 0.0000E+00 0.6000E+01 + -28.853 0.0000E+00 0.6000E+01 + -28.682 0.0000E+00 0.6000E+01 + -28.511 0.0000E+00 0.6000E+01 + -28.341 0.0000E+00 0.6000E+01 + -28.170 0.0000E+00 0.6000E+01 + -27.999 0.0000E+00 0.6000E+01 + -27.828 0.0000E+00 0.6000E+01 + -27.657 0.0000E+00 0.6000E+01 + -27.486 0.0000E+00 0.6000E+01 + -27.316 0.0000E+00 0.6000E+01 + -27.145 0.0000E+00 0.6000E+01 + -26.974 0.0000E+00 0.6000E+01 + -26.803 0.0000E+00 0.6000E+01 + -26.632 0.0000E+00 0.6000E+01 + -26.461 0.0000E+00 0.6000E+01 + -26.291 0.0000E+00 0.6000E+01 + -26.120 0.0000E+00 0.6000E+01 + -25.949 0.0000E+00 0.6000E+01 + -25.778 0.0000E+00 0.6000E+01 + -25.607 0.0000E+00 0.6000E+01 + -25.436 0.0000E+00 0.6000E+01 + -25.266 0.0000E+00 0.6000E+01 + -25.095 0.0000E+00 0.6000E+01 + -24.924 0.0000E+00 0.6000E+01 + -24.753 0.0000E+00 0.6000E+01 + -24.582 0.0000E+00 0.6000E+01 + -24.411 0.0000E+00 0.6000E+01 + -24.241 0.0000E+00 0.6000E+01 + -24.070 0.0000E+00 0.6000E+01 + -23.899 0.0000E+00 0.6000E+01 + -23.728 0.0000E+00 0.6000E+01 + -23.557 0.0000E+00 0.6000E+01 + -23.386 0.0000E+00 0.6000E+01 + -23.216 0.0000E+00 0.6000E+01 + -23.045 0.0000E+00 0.6000E+01 + -22.874 0.0000E+00 0.6000E+01 + -22.703 0.0000E+00 0.6000E+01 + -22.532 0.0000E+00 0.6000E+01 + -22.361 0.0000E+00 0.6000E+01 + -22.191 0.0000E+00 0.6000E+01 + -22.020 0.0000E+00 0.6000E+01 + -21.849 0.0000E+00 0.6000E+01 + -21.678 0.0000E+00 0.6000E+01 + -21.507 0.0000E+00 0.6000E+01 + -21.336 0.0000E+00 0.6000E+01 + -21.166 0.0000E+00 0.6000E+01 + -20.995 0.0000E+00 0.6000E+01 + -20.824 0.0000E+00 0.6000E+01 + -20.653 0.0000E+00 0.6000E+01 + -20.482 0.0000E+00 0.6000E+01 + -20.311 0.0000E+00 0.6000E+01 + -20.141 0.0000E+00 0.6000E+01 + -19.970 0.0000E+00 0.6000E+01 + -19.799 0.0000E+00 0.6000E+01 + -19.628 0.0000E+00 0.6000E+01 + -19.457 0.0000E+00 0.6000E+01 + -19.286 0.0000E+00 0.6000E+01 + -19.116 0.0000E+00 0.6000E+01 + -18.945 0.0000E+00 0.6000E+01 + -18.774 0.0000E+00 0.6000E+01 + -18.603 0.0000E+00 0.6000E+01 + -18.432 0.0000E+00 0.6000E+01 + -18.261 0.0000E+00 0.6000E+01 + -18.091 0.0000E+00 0.6000E+01 + -17.920 0.0000E+00 0.6000E+01 + -17.749 0.0000E+00 0.6000E+01 + -17.578 0.0000E+00 0.6000E+01 + -17.407 0.0000E+00 0.6000E+01 + -17.236 0.0000E+00 0.6000E+01 + -17.066 0.0000E+00 0.6000E+01 + -16.895 0.0000E+00 0.6000E+01 + -16.724 0.0000E+00 0.6000E+01 + -16.553 0.0000E+00 0.6000E+01 + -16.382 0.0000E+00 0.6000E+01 + -16.211 0.0000E+00 0.6000E+01 + -16.041 0.0000E+00 0.6000E+01 + -15.870 0.0000E+00 0.6000E+01 + -15.699 0.0000E+00 0.6000E+01 + -15.528 0.0000E+00 0.6000E+01 + -15.357 0.0000E+00 0.6000E+01 + -15.186 0.0000E+00 0.6000E+01 + -15.016 0.0000E+00 0.6000E+01 + -14.845 0.0000E+00 0.6000E+01 + -14.674 0.0000E+00 0.6000E+01 + -14.503 0.0000E+00 0.6000E+01 + -14.332 0.0000E+00 0.6000E+01 + -14.161 0.0000E+00 0.6000E+01 + -13.991 0.0000E+00 0.6000E+01 + -13.820 0.0000E+00 0.6000E+01 + -13.649 0.0000E+00 0.6000E+01 + -13.478 0.0000E+00 0.6000E+01 + -13.307 0.0000E+00 0.6000E+01 + -13.136 0.0000E+00 0.6000E+01 + -12.966 0.0000E+00 0.6000E+01 + -12.795 0.0000E+00 0.6000E+01 + -12.624 0.0000E+00 0.6000E+01 + -12.453 0.0000E+00 0.6000E+01 + -12.282 0.0000E+00 0.6000E+01 + -12.111 0.0000E+00 0.6000E+01 + -11.941 0.0000E+00 0.6000E+01 + -11.770 0.0000E+00 0.6000E+01 + -11.599 0.0000E+00 0.6000E+01 + -11.428 0.0000E+00 0.6000E+01 + -11.257 0.0000E+00 0.6000E+01 + -11.086 0.0000E+00 0.6000E+01 + -10.916 0.0000E+00 0.6000E+01 + -10.745 0.0000E+00 0.6000E+01 + -10.574 0.0000E+00 0.6000E+01 + -10.403 0.0000E+00 0.6000E+01 + -10.232 0.0000E+00 0.6000E+01 + -10.061 0.0000E+00 0.6000E+01 + -9.891 0.0000E+00 0.6000E+01 + -9.720 0.0000E+00 0.6000E+01 + -9.549 0.0000E+00 0.6000E+01 + -9.378 0.0000E+00 0.6000E+01 + -9.207 0.0000E+00 0.6000E+01 + -9.036 0.0000E+00 0.6000E+01 + -8.866 0.0000E+00 0.6000E+01 + -8.695 0.0000E+00 0.6000E+01 + -8.524 0.0000E+00 0.6000E+01 + -8.353 0.0000E+00 0.6000E+01 + -8.182 0.0000E+00 0.6000E+01 + -8.011 0.0000E+00 0.6000E+01 + -7.841 0.0000E+00 0.6000E+01 + -7.670 0.0000E+00 0.6000E+01 + -7.499 0.0000E+00 0.6000E+01 + -7.328 0.0000E+00 0.6000E+01 + -7.157 0.0000E+00 0.6000E+01 + -6.986 0.0000E+00 0.6000E+01 + -6.816 0.0000E+00 0.6000E+01 + -6.645 0.0000E+00 0.6000E+01 + -6.474 0.0000E+00 0.6000E+01 + -6.303 0.0000E+00 0.6000E+01 + -6.132 0.0000E+00 0.6000E+01 + -5.961 0.0000E+00 0.6000E+01 + -5.791 0.0000E+00 0.6000E+01 + -5.620 0.0000E+00 0.6000E+01 + -5.449 0.0000E+00 0.6000E+01 + -5.278 0.0000E+00 0.6000E+01 + -5.107 0.0000E+00 0.6000E+01 + -4.936 0.0000E+00 0.6000E+01 + -4.766 0.0000E+00 0.6000E+01 + -4.595 0.0000E+00 0.6000E+01 + -4.424 0.0000E+00 0.6000E+01 + -4.253 0.0000E+00 0.6000E+01 + -4.082 0.0000E+00 0.6000E+01 + -3.911 0.0000E+00 0.6000E+01 + -3.741 0.0000E+00 0.6000E+01 + -3.570 0.0000E+00 0.6000E+01 + -3.399 0.0000E+00 0.6000E+01 + -3.228 0.0000E+00 0.6000E+01 + -3.057 0.0000E+00 0.6000E+01 + -2.886 0.0000E+00 0.6000E+01 + -2.716 0.0000E+00 0.6000E+01 + -2.545 0.0000E+00 0.6000E+01 + -2.374 0.0000E+00 0.6000E+01 + -2.203 0.0000E+00 0.6000E+01 + -2.032 0.0000E+00 0.6000E+01 + -1.861 0.0000E+00 0.6000E+01 + -1.691 0.1508E-31 0.6000E+01 + -1.520 0.4300E-20 0.6000E+01 + -1.349 0.2901E-11 0.6000E+01 + -1.178 0.3715E-05 0.6000E+01 + -1.007 0.2036E-02 0.6000E+01 + -0.836 0.1134E+00 0.6020E+01 + -0.666 0.3236E+00 0.6075E+01 + -0.495 -0.5496E-02 0.6074E+01 + -0.324 0.5193E-04 0.6074E+01 + -0.153 0.2420E-09 0.6074E+01 + 0.018 0.0000E+00 0.6074E+01 + 0.189 0.0000E+00 0.6074E+01 + 0.359 0.0000E+00 0.6074E+01 + 0.530 0.0000E+00 0.6074E+01 + 0.701 0.0000E+00 0.6074E+01 + 0.872 0.0000E+00 0.6074E+01 + 1.043 0.0000E+00 0.6074E+01 + 1.213 0.0000E+00 0.6074E+01 + 1.384 0.1441E-25 0.6074E+01 + 1.555 0.3694E-15 0.6074E+01 + 1.726 0.2113E-07 0.6074E+01 + 1.897 0.1843E-02 0.6074E+01 + 2.068 -0.1717E+00 0.6045E+01 + 2.238 0.4911E+01 0.6884E+01 + 2.409 0.4385E+00 0.6959E+01 + 2.580 0.2317E-01 0.6963E+01 + 2.751 0.1027E-04 0.6963E+01 + 2.922 0.1649E-07 0.6963E+01 + 3.093 0.1161E-02 0.6963E+01 + 3.263 -0.9886E-01 0.6946E+01 + 3.434 0.2549E+01 0.7382E+01 + 3.605 0.1134E+00 0.7401E+01 + 3.776 0.1880E+01 0.7722E+01 + 3.947 0.1410E+01 0.7963E+01 + 4.118 0.2885E+01 0.8456E+01 + 4.288 -0.6849E-01 0.8444E+01 + 4.459 0.1593E-01 0.8447E+01 + 4.630 -0.3213E+00 0.8392E+01 + 4.801 0.1107E+02 0.1028E+02 + 4.972 0.1346E+01 0.1051E+02 + 5.143 0.3027E-01 0.1052E+02 + 5.313 0.6891E-04 0.1052E+02 + 5.484 0.8093E-04 0.1052E+02 + 5.655 0.1912E-01 0.1052E+02 + 5.826 0.1840E+01 0.1084E+02 + 5.997 0.4326E+01 0.1158E+02 + 6.168 0.3115E+00 0.1163E+02 + 6.338 0.6462E-02 0.1163E+02 + 6.509 0.1132E-04 0.1163E+02 + 6.680 0.8927E-11 0.1163E+02 + 6.851 0.7510E-09 0.1163E+02 + 7.022 0.2862E-03 0.1163E+02 + 7.193 -0.1755E-01 0.1163E+02 + 7.363 0.3080E+01 0.1215E+02 + 7.534 0.2128E+01 0.1252E+02 + 7.705 -0.1424E+00 0.1249E+02 + 7.876 0.4758E+01 0.1330E+02 + 8.047 0.1429E+01 0.1355E+02 + 8.218 0.4090E+01 0.1425E+02 + 8.388 0.9009E+01 0.1579E+02 + 8.559 0.2760E+01 0.1626E+02 + 8.730 0.4220E+01 0.1698E+02 + 8.901 -0.9675E-01 0.1696E+02 + 9.072 0.8982E-03 0.1696E+02 + 9.243 0.5584E-08 0.1696E+02 + 9.413 0.0000E+00 0.1696E+02 + 9.584 0.0000E+00 0.1696E+02 + 9.755 0.0000E+00 0.1696E+02 + 9.926 0.0000E+00 0.1696E+02 + 10.097 0.4864E-37 0.1696E+02 + 10.268 0.2294E-24 0.1696E+02 + 10.438 0.2678E-14 0.1696E+02 + 10.609 0.6806E-07 0.1696E+02 + 10.780 0.2349E-02 0.1696E+02 + 10.951 -0.1323E+00 0.1694E+02 + 11.122 0.2769E+01 0.1741E+02 + 11.293 -0.4470E-01 0.1741E+02 + 11.463 0.7455E-02 0.1741E+02 + 11.634 0.1064E-05 0.1741E+02 + 11.805 0.1554E-12 0.1741E+02 + 11.976 0.0000E+00 0.1741E+02 + 12.147 0.0000E+00 0.1741E+02 + 12.318 0.0000E+00 0.1741E+02 + 12.488 0.0000E+00 0.1741E+02 + 12.659 0.0000E+00 0.1741E+02 + 12.830 0.0000E+00 0.1741E+02 + 13.001 0.0000E+00 0.1741E+02 + 13.172 0.0000E+00 0.1741E+02 + 13.343 0.0000E+00 0.1741E+02 + 13.513 0.0000E+00 0.1741E+02 + 13.684 0.0000E+00 0.1741E+02 + 13.855 0.1244E-33 0.1741E+02 + 14.026 0.1396E-21 0.1741E+02 + 14.197 0.3803E-12 0.1741E+02 + 14.368 0.2119E-05 0.1741E+02 + 14.538 0.1137E-01 0.1741E+02 + 14.709 0.3659E-02 0.1741E+02 + 14.880 0.3617E+01 0.1803E+02 + 15.051 -0.1653E+00 0.1800E+02 + 15.222 0.2517E-02 0.1800E+02 + 15.393 0.5772E-07 0.1800E+02 + 15.563 0.1926E-14 0.1800E+02 + 15.734 0.0000E+00 0.1800E+02 + 15.905 0.0000E+00 0.1800E+02 + 16.076 0.0000E+00 0.1800E+02 + 16.247 0.0000E+00 0.1800E+02 + 16.418 0.0000E+00 0.1800E+02 + 16.588 0.0000E+00 0.1800E+02 + 16.759 0.0000E+00 0.1800E+02 + 16.930 0.0000E+00 0.1800E+02 + 17.101 0.0000E+00 0.1800E+02 + 17.10090628 -34.14880953 301 5.84395237 1.00000000 + -34.149 0.0000E+00 0.0000E+00 0.0000E+00 + -33.978 0.0000E+00 0.0000E+00 0.0000E+00 + -33.807 0.0000E+00 0.0000E+00 0.0000E+00 + -33.636 0.0000E+00 0.0000E+00 0.0000E+00 + -33.465 0.0000E+00 0.0000E+00 0.0000E+00 + -33.295 0.0000E+00 0.0000E+00 0.0000E+00 + -33.124 0.0000E+00 0.0000E+00 0.0000E+00 + -32.953 0.0000E+00 0.0000E+00 0.0000E+00 + -32.782 0.2282E-40 0.3359E-37 0.5411E-41 + -32.611 0.1305E-27 0.1921E-24 0.3095E-28 + -32.440 0.1853E-17 0.2728E-14 0.4398E-18 + -32.270 0.5762E-10 0.8504E-07 0.1383E-10 + -32.099 0.2518E-05 0.3861E-02 0.7137E-06 + -31.928 -0.1566E-03 -0.2142E+00 -0.2459E-04 + -31.757 0.3856E-02 0.8567E+01 0.3103E-02 + -31.586 0.1543E-02 0.8270E+01 0.4254E-02 + -31.415 -0.3177E-04 0.2760E+01 0.1220E-02 + -31.245 0.3742E-04 0.6273E+01 0.1032E-02 + -31.074 0.1298E-03 0.7836E+01 0.2060E-03 + -30.903 -0.2630E-05 0.1210E+01 -0.3012E-05 + -30.732 0.2432E-07 0.3240E-01 0.4557E-07 + -30.561 0.1332E-12 0.3442E-04 0.2841E-12 + -30.390 0.2660E-32 0.2046E-10 0.1981E-19 + -30.220 0.0000E+00 0.0000E+00 0.0000E+00 + -30.049 0.0000E+00 0.0000E+00 0.0000E+00 + -29.878 0.0000E+00 0.0000E+00 0.0000E+00 + -29.707 0.0000E+00 0.0000E+00 0.0000E+00 + -29.536 0.0000E+00 0.0000E+00 0.0000E+00 + -29.366 0.0000E+00 0.0000E+00 0.0000E+00 + -29.195 0.0000E+00 0.0000E+00 0.0000E+00 + -29.024 0.0000E+00 0.0000E+00 0.0000E+00 + -28.853 0.0000E+00 0.0000E+00 0.0000E+00 + -28.682 0.0000E+00 0.0000E+00 0.0000E+00 + -28.511 0.0000E+00 0.0000E+00 0.0000E+00 + -28.341 0.0000E+00 0.0000E+00 0.0000E+00 + -28.170 0.0000E+00 0.0000E+00 0.0000E+00 + -27.999 0.0000E+00 0.0000E+00 0.0000E+00 + -27.828 0.0000E+00 0.0000E+00 0.0000E+00 + -27.657 0.0000E+00 0.0000E+00 0.0000E+00 + -27.486 0.0000E+00 0.0000E+00 0.0000E+00 + -27.316 0.0000E+00 0.0000E+00 0.0000E+00 + -27.145 0.0000E+00 0.0000E+00 0.0000E+00 + -26.974 0.0000E+00 0.0000E+00 0.0000E+00 + -26.803 0.0000E+00 0.0000E+00 0.0000E+00 + -26.632 0.0000E+00 0.0000E+00 0.0000E+00 + -26.461 0.0000E+00 0.0000E+00 0.0000E+00 + -26.291 0.0000E+00 0.0000E+00 0.0000E+00 + -26.120 0.0000E+00 0.0000E+00 0.0000E+00 + -25.949 0.0000E+00 0.0000E+00 0.0000E+00 + -25.778 0.0000E+00 0.0000E+00 0.0000E+00 + -25.607 0.0000E+00 0.0000E+00 0.0000E+00 + -25.436 0.0000E+00 0.0000E+00 0.0000E+00 + -25.266 0.0000E+00 0.0000E+00 0.0000E+00 + -25.095 0.0000E+00 0.0000E+00 0.0000E+00 + -24.924 0.0000E+00 0.0000E+00 0.0000E+00 + -24.753 0.0000E+00 0.0000E+00 0.0000E+00 + -24.582 0.0000E+00 0.0000E+00 0.0000E+00 + -24.411 0.0000E+00 0.0000E+00 0.0000E+00 + -24.241 0.0000E+00 0.0000E+00 0.0000E+00 + -24.070 0.0000E+00 0.0000E+00 0.0000E+00 + -23.899 0.0000E+00 0.0000E+00 0.0000E+00 + -23.728 0.0000E+00 0.0000E+00 0.0000E+00 + -23.557 0.0000E+00 0.0000E+00 0.0000E+00 + -23.386 0.0000E+00 0.0000E+00 0.0000E+00 + -23.216 0.0000E+00 0.0000E+00 0.0000E+00 + -23.045 0.0000E+00 0.0000E+00 0.0000E+00 + -22.874 0.0000E+00 0.0000E+00 0.0000E+00 + -22.703 0.0000E+00 0.0000E+00 0.0000E+00 + -22.532 0.0000E+00 0.0000E+00 0.0000E+00 + -22.361 0.0000E+00 0.0000E+00 0.0000E+00 + -22.191 0.0000E+00 0.0000E+00 0.0000E+00 + -22.020 0.0000E+00 0.0000E+00 0.0000E+00 + -21.849 0.0000E+00 0.0000E+00 0.0000E+00 + -21.678 0.0000E+00 0.0000E+00 0.0000E+00 + -21.507 0.0000E+00 0.0000E+00 0.0000E+00 + -21.336 0.0000E+00 0.0000E+00 0.0000E+00 + -21.166 0.0000E+00 0.0000E+00 0.0000E+00 + -20.995 0.0000E+00 0.0000E+00 0.0000E+00 + -20.824 0.0000E+00 0.0000E+00 0.0000E+00 + -20.653 0.0000E+00 0.0000E+00 0.0000E+00 + -20.482 0.0000E+00 0.0000E+00 0.0000E+00 + -20.311 0.0000E+00 0.0000E+00 0.0000E+00 + -20.141 0.0000E+00 0.0000E+00 0.0000E+00 + -19.970 0.0000E+00 0.0000E+00 0.0000E+00 + -19.799 0.0000E+00 0.0000E+00 0.0000E+00 + -19.628 0.0000E+00 0.0000E+00 0.0000E+00 + -19.457 0.0000E+00 0.0000E+00 0.0000E+00 + -19.286 0.0000E+00 0.0000E+00 0.0000E+00 + -19.116 0.0000E+00 0.0000E+00 0.0000E+00 + -18.945 0.0000E+00 0.0000E+00 0.0000E+00 + -18.774 0.0000E+00 0.0000E+00 0.0000E+00 + -18.603 0.0000E+00 0.0000E+00 0.0000E+00 + -18.432 0.0000E+00 0.0000E+00 0.0000E+00 + -18.261 0.0000E+00 0.0000E+00 0.0000E+00 + -18.091 0.0000E+00 0.0000E+00 0.0000E+00 + -17.920 0.0000E+00 0.0000E+00 0.0000E+00 + -17.749 0.0000E+00 0.0000E+00 0.0000E+00 + -17.578 0.0000E+00 0.0000E+00 0.0000E+00 + -17.407 0.0000E+00 0.0000E+00 0.0000E+00 + -17.236 0.0000E+00 0.0000E+00 0.0000E+00 + -17.066 0.0000E+00 0.0000E+00 0.0000E+00 + -16.895 0.0000E+00 0.0000E+00 0.0000E+00 + -16.724 0.0000E+00 0.0000E+00 0.0000E+00 + -16.553 0.0000E+00 0.0000E+00 0.0000E+00 + -16.382 0.0000E+00 0.0000E+00 0.0000E+00 + -16.211 0.0000E+00 0.0000E+00 0.0000E+00 + -16.041 0.0000E+00 0.0000E+00 0.0000E+00 + -15.870 0.0000E+00 0.0000E+00 0.0000E+00 + -15.699 0.0000E+00 0.0000E+00 0.0000E+00 + -15.528 0.0000E+00 0.0000E+00 0.0000E+00 + -15.357 0.0000E+00 0.0000E+00 0.0000E+00 + -15.186 0.0000E+00 0.0000E+00 0.0000E+00 + -15.016 0.0000E+00 0.0000E+00 0.0000E+00 + -14.845 0.0000E+00 0.0000E+00 0.0000E+00 + -14.674 0.0000E+00 0.0000E+00 0.0000E+00 + -14.503 0.0000E+00 0.0000E+00 0.0000E+00 + -14.332 0.0000E+00 0.0000E+00 0.0000E+00 + -14.161 0.0000E+00 0.0000E+00 0.0000E+00 + -13.991 0.0000E+00 0.0000E+00 0.0000E+00 + -13.820 0.0000E+00 0.0000E+00 0.0000E+00 + -13.649 0.0000E+00 0.0000E+00 0.0000E+00 + -13.478 0.0000E+00 0.0000E+00 0.0000E+00 + -13.307 0.0000E+00 0.0000E+00 0.0000E+00 + -13.136 0.0000E+00 0.0000E+00 0.0000E+00 + -12.966 0.0000E+00 0.0000E+00 0.0000E+00 + -12.795 0.0000E+00 0.0000E+00 0.0000E+00 + -12.624 0.0000E+00 0.0000E+00 0.0000E+00 + -12.453 0.0000E+00 0.0000E+00 0.0000E+00 + -12.282 0.0000E+00 0.0000E+00 0.0000E+00 + -12.111 0.0000E+00 0.0000E+00 0.0000E+00 + -11.941 0.0000E+00 0.0000E+00 0.0000E+00 + -11.770 0.0000E+00 0.0000E+00 0.0000E+00 + -11.599 0.0000E+00 0.0000E+00 0.0000E+00 + -11.428 0.0000E+00 0.0000E+00 0.0000E+00 + -11.257 0.0000E+00 0.0000E+00 0.0000E+00 + -11.086 0.0000E+00 0.0000E+00 0.0000E+00 + -10.916 0.0000E+00 0.0000E+00 0.0000E+00 + -10.745 0.0000E+00 0.0000E+00 0.0000E+00 + -10.574 0.0000E+00 0.0000E+00 0.0000E+00 + -10.403 0.0000E+00 0.0000E+00 0.0000E+00 + -10.232 0.0000E+00 0.0000E+00 0.0000E+00 + -10.061 0.0000E+00 0.0000E+00 0.0000E+00 + -9.891 0.0000E+00 0.0000E+00 0.0000E+00 + -9.720 0.0000E+00 0.0000E+00 0.0000E+00 + -9.549 0.0000E+00 0.0000E+00 0.0000E+00 + -9.378 0.0000E+00 0.0000E+00 0.0000E+00 + -9.207 0.0000E+00 0.0000E+00 0.0000E+00 + -9.036 0.0000E+00 0.0000E+00 0.0000E+00 + -8.866 0.0000E+00 0.0000E+00 0.0000E+00 + -8.695 0.0000E+00 0.0000E+00 0.0000E+00 + -8.524 0.0000E+00 0.0000E+00 0.0000E+00 + -8.353 0.0000E+00 0.0000E+00 0.0000E+00 + -8.182 0.0000E+00 0.0000E+00 0.0000E+00 + -8.011 0.0000E+00 0.0000E+00 0.0000E+00 + -7.841 0.0000E+00 0.0000E+00 0.0000E+00 + -7.670 0.0000E+00 0.0000E+00 0.0000E+00 + -7.499 0.0000E+00 0.0000E+00 0.0000E+00 + -7.328 0.0000E+00 0.0000E+00 0.0000E+00 + -7.157 0.0000E+00 0.0000E+00 0.0000E+00 + -6.986 0.0000E+00 0.0000E+00 0.0000E+00 + -6.816 0.0000E+00 0.0000E+00 0.0000E+00 + -6.645 0.0000E+00 0.0000E+00 0.0000E+00 + -6.474 0.0000E+00 0.0000E+00 0.0000E+00 + -6.303 0.0000E+00 0.0000E+00 0.0000E+00 + -6.132 0.0000E+00 0.0000E+00 0.0000E+00 + -5.961 0.0000E+00 0.0000E+00 0.0000E+00 + -5.791 0.0000E+00 0.0000E+00 0.0000E+00 + -5.620 0.0000E+00 0.0000E+00 0.0000E+00 + -5.449 0.0000E+00 0.0000E+00 0.0000E+00 + -5.278 0.0000E+00 0.0000E+00 0.0000E+00 + -5.107 0.0000E+00 0.0000E+00 0.0000E+00 + -4.936 0.0000E+00 0.0000E+00 0.0000E+00 + -4.766 0.0000E+00 0.0000E+00 0.0000E+00 + -4.595 0.0000E+00 0.0000E+00 0.0000E+00 + -4.424 0.0000E+00 0.0000E+00 0.0000E+00 + -4.253 0.0000E+00 0.0000E+00 0.0000E+00 + -4.082 0.0000E+00 0.0000E+00 0.0000E+00 + -3.911 0.0000E+00 0.0000E+00 0.0000E+00 + -3.741 0.0000E+00 0.0000E+00 0.0000E+00 + -3.570 0.0000E+00 0.0000E+00 0.0000E+00 + -3.399 0.0000E+00 0.0000E+00 0.0000E+00 + -3.228 0.0000E+00 0.0000E+00 0.0000E+00 + -3.057 0.0000E+00 0.0000E+00 0.0000E+00 + -2.886 0.0000E+00 0.0000E+00 0.0000E+00 + -2.716 0.0000E+00 0.0000E+00 0.0000E+00 + -2.545 0.0000E+00 0.0000E+00 0.0000E+00 + -2.374 0.0000E+00 0.0000E+00 0.0000E+00 + -2.203 0.0000E+00 0.0000E+00 0.0000E+00 + -2.032 0.0000E+00 0.0000E+00 0.0000E+00 + -1.861 0.0000E+00 0.0000E+00 0.0000E+00 + -1.691 0.8099E-32 0.1367E-62 0.1622E-42 + -1.520 0.2309E-20 0.3896E-51 0.4625E-31 + -1.349 0.1558E-11 0.2629E-42 0.3121E-22 + -1.178 0.1995E-05 0.3366E-36 0.3996E-16 + -1.007 0.1093E-02 0.1845E-33 0.2190E-13 + -0.836 0.6089E-01 0.1027E-31 0.1220E-11 + -0.666 0.1738E+00 0.2932E-31 0.3481E-11 + -0.495 -0.2951E-02 -0.4980E-33 -0.5912E-13 + -0.324 0.2789E-04 0.4705E-35 0.5586E-15 + -0.153 0.1299E-09 0.2193E-40 0.2603E-20 + 0.018 0.0000E+00 0.0000E+00 0.0000E+00 + 0.189 0.0000E+00 0.0000E+00 0.0000E+00 + 0.359 0.0000E+00 0.0000E+00 0.0000E+00 + 0.530 0.0000E+00 0.0000E+00 0.0000E+00 + 0.701 0.0000E+00 0.0000E+00 0.0000E+00 + 0.872 0.0000E+00 0.0000E+00 0.0000E+00 + 1.043 0.0000E+00 0.0000E+00 0.0000E+00 + 1.213 0.0000E+00 0.0000E+00 0.0000E+00 + 1.384 0.3864E-26 0.8487E-27 0.4497E-26 + 1.555 0.9904E-16 0.2176E-16 0.1153E-15 + 1.726 0.5665E-08 0.1244E-08 0.6594E-08 + 1.897 0.4940E-03 0.1085E-03 0.5750E-03 + 2.068 -0.4603E-01 -0.1011E-01 -0.5358E-01 + 2.238 0.1317E+01 0.2892E+00 0.1533E+01 + 2.409 0.1176E+00 0.2582E-01 0.1368E+00 + 2.580 0.6212E-02 0.1365E-02 0.7230E-02 + 2.751 0.2753E-05 0.6047E-06 0.3204E-05 + 2.922 0.8456E-09 0.1593E-08 0.8831E-08 + 3.093 0.5951E-04 0.1122E-03 0.6221E-03 + 3.263 -0.5066E-02 -0.9550E-02 -0.5296E-01 + 3.434 0.1306E+00 0.2462E+00 0.1365E+01 + 3.605 0.7168E-02 0.1351E-01 0.5448E-01 + 3.776 0.1498E-02 0.1115E-02 0.1449E+01 + 3.947 0.3581E-01 0.2981E-02 0.1090E+01 + 4.118 0.1593E+00 0.1326E-01 0.2235E+01 + 4.288 -0.3799E-02 -0.3160E-03 -0.5305E-01 + 4.459 0.3529E-04 0.1850E-02 0.9953E-02 + 4.630 0.2305E-09 -0.3490E-01 -0.2077E+00 + 4.801 0.1012E-11 0.9395E+00 0.7761E+01 + 4.972 -0.4885E-13 -0.4536E-01 0.1311E+01 + 5.143 0.1235E-14 0.1147E-02 0.2449E-01 + 5.313 0.5375E-11 0.5226E-07 0.6163E-04 + 5.484 0.4760E-05 0.1406E-04 0.3678E-04 + 5.655 0.1115E-02 0.3295E-02 0.8762E-02 + 5.826 0.1092E+00 0.3226E+00 0.8285E+00 + 5.997 0.1975E+00 0.5835E+00 0.2436E+01 + 6.168 -0.1863E-02 -0.5502E-02 0.3082E+00 + 6.338 0.2204E-04 0.6510E-04 0.5891E-02 + 6.509 0.7017E-10 0.2073E-09 0.1064E-04 + 6.680 0.9358E-23 0.1488E-18 0.8389E-11 + 6.851 0.1030E-21 0.3246E-10 0.6418E-09 + 7.022 0.3923E-16 0.1237E-04 0.2446E-03 + 7.193 -0.2406E-14 -0.7587E-03 -0.1500E-01 + 7.363 0.2299E-10 0.1331E+00 0.2633E+01 + 7.534 0.2215E-05 0.9189E-01 0.1819E+01 + 7.705 -0.2154E-03 -0.4014E-03 -0.1353E+00 + 7.876 0.6585E-02 0.3074E-01 0.4480E+01 + 8.047 0.7363E-03 0.3778E-02 0.1344E+01 + 8.218 0.3293E-04 0.8301E-02 0.3896E+01 + 8.388 0.1716E-07 0.7527E-01 0.8529E+01 + 8.559 0.3604E-10 0.7904E-02 0.2641E+01 + 8.730 0.4255E-10 0.4352E-01 0.4011E+01 + 8.901 -0.9775E-12 -0.9930E-03 -0.9195E-01 + 9.072 0.9084E-14 0.9189E-05 0.8537E-03 + 9.243 0.5648E-19 0.5713E-10 0.5308E-08 + 9.413 0.0000E+00 0.0000E+00 0.0000E+00 + 9.584 0.0000E+00 0.0000E+00 0.0000E+00 + 9.755 0.0000E+00 0.0000E+00 0.0000E+00 + 9.926 0.0000E+00 0.0000E+00 0.0000E+00 + 10.097 0.9369E-38 0.9180E-38 0.1894E-37 + 10.268 0.4418E-25 0.4329E-25 0.8930E-25 + 10.438 0.5159E-15 0.5055E-15 0.1043E-14 + 10.609 0.1311E-07 0.1285E-07 0.2650E-07 + 10.780 0.4524E-03 0.4432E-03 0.9144E-03 + 10.951 -0.2549E-01 -0.2498E-01 -0.5153E-01 + 11.122 0.5333E+00 0.5226E+00 0.1078E+01 + 11.293 -0.8611E-02 -0.8437E-02 -0.1741E-01 + 11.463 0.1436E-02 0.1407E-02 0.2902E-02 + 11.634 0.2049E-06 0.2008E-06 0.4142E-06 + 11.805 0.2993E-13 0.2933E-13 0.6050E-13 + 11.976 0.0000E+00 0.0000E+00 0.0000E+00 + 12.147 0.0000E+00 0.0000E+00 0.0000E+00 + 12.318 0.0000E+00 0.0000E+00 0.0000E+00 + 12.488 0.0000E+00 0.0000E+00 0.0000E+00 + 12.659 0.0000E+00 0.0000E+00 0.0000E+00 + 12.830 0.0000E+00 0.0000E+00 0.0000E+00 + 13.001 0.0000E+00 0.0000E+00 0.0000E+00 + 13.172 0.0000E+00 0.0000E+00 0.0000E+00 + 13.343 0.0000E+00 0.0000E+00 0.0000E+00 + 13.513 0.0000E+00 0.0000E+00 0.0000E+00 + 13.684 0.0000E+00 0.0000E+00 0.0000E+00 + 13.855 0.3209E-47 0.3498E-34 0.5894E-34 + 14.026 0.3601E-35 0.3925E-22 0.6614E-22 + 14.197 0.9807E-26 0.1069E-12 0.1802E-12 + 14.368 0.5466E-19 0.5958E-06 0.1004E-05 + 14.538 0.2931E-15 0.3195E-02 0.5384E-02 + 14.709 0.9435E-16 0.1028E-02 0.1733E-02 + 14.880 0.9327E-13 0.1017E+01 0.1713E+01 + 15.051 -0.4263E-14 -0.4647E-01 -0.7831E-01 + 15.222 0.6490E-16 0.7075E-03 0.1192E-02 + 15.393 0.1489E-20 0.1623E-07 0.2734E-07 + 15.563 0.4966E-28 0.5413E-15 0.9122E-15 + 15.734 0.0000E+00 0.0000E+00 0.0000E+00 + 15.905 0.0000E+00 0.0000E+00 0.0000E+00 + 16.076 0.0000E+00 0.0000E+00 0.0000E+00 + 16.247 0.0000E+00 0.0000E+00 0.0000E+00 + 16.418 0.0000E+00 0.0000E+00 0.0000E+00 + 16.588 0.0000E+00 0.0000E+00 0.0000E+00 + 16.759 0.0000E+00 0.0000E+00 0.0000E+00 + 16.930 0.0000E+00 0.0000E+00 0.0000E+00 + 17.101 0.0000E+00 0.0000E+00 0.0000E+00 diff --git a/python/converters/vasp/test/_vaspio/EIGENVAL.example b/python/converters/vasp/test/_vaspio/EIGENVAL.example new file mode 100644 index 00000000..04b5ed4b --- /dev/null +++ b/python/converters/vasp/test/_vaspio/EIGENVAL.example @@ -0,0 +1,50 @@ + 1 1 1 1 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 11 4 9 + + 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01 + 1 -31.099965 + 2 -31.099965 + 3 -31.099965 + 4 -0.813470 + 5 5.974027 + 6 5.974027 + 7 5.974027 + 8 7.986328 + 9 7.986328 + + 0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00 + 1 -31.819277 + 2 -31.322999 + 3 -31.105684 + 4 2.193081 + 5 4.784864 + 6 5.839340 + 7 7.833446 + 8 8.202781 + 9 8.589551 + + 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00 + 1 -31.750021 + 2 -31.750021 + 3 -31.217560 + 4 3.978315 + 5 4.708263 + 6 4.708263 + 7 8.262522 + 8 8.262522 + 9 14.771374 + + -0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00 + 1 -31.719893 + 2 -31.577292 + 3 -31.577292 + 4 3.383714 + 5 3.756320 + 6 7.355029 + 7 7.355029 + 8 8.411511 + 9 11.054129 diff --git a/python/converters/vasp/test/_vaspio/EIGENVAL.example.out b/python/converters/vasp/test/_vaspio/EIGENVAL.example.out new file mode 100644 index 00000000..a59166b4 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/EIGENVAL.example.out @@ -0,0 +1,52 @@ +nq = 1 +ispin = 1 +nelect = 11 +nktot = 4 +nband = 9 +kpts: +[[ 0. 0. 0. ] + [ 0.3333333 0. 0. ] + [ 0.3333333 0.3333333 0. ] + [-0.3333333 0.3333333 0.3333333]] +kwghts: +[ 0.03703704 0.4444444 0.2962963 0.2222222 ] +eigs: +[[[-31.099965] + [-31.099965] + [-31.099965] + [ -0.81347 ] + [ 5.974027] + [ 5.974027] + [ 5.974027] + [ 7.986328] + [ 7.986328]] + + [[-31.819277] + [-31.322999] + [-31.105684] + [ 2.193081] + [ 4.784864] + [ 5.83934 ] + [ 7.833446] + [ 8.202781] + [ 8.589551]] + + [[-31.750021] + [-31.750021] + [-31.21756 ] + [ 3.978315] + [ 4.708263] + [ 4.708263] + [ 8.262522] + [ 8.262522] + [ 14.771374]] + + [[-31.719893] + [-31.577292] + [-31.577292] + [ 3.383714] + [ 3.75632 ] + [ 7.355029] + [ 7.355029] + [ 8.411511] + [ 11.054129]]] diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.example b/python/converters/vasp/test/_vaspio/IBZKPT.example new file mode 100644 index 00000000..f460c3c6 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.example @@ -0,0 +1,122 @@ +Automatically generated mesh + 10 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.20000000000000 0.00000000000000 0.00000000000000 12 + 0.40000000000000 0.00000000000000 0.00000000000000 12 + 0.20000000000000 0.20000000000000 0.00000000000000 24 + 0.40000000000000 0.20000000000000 -0.00000000000000 24 + 0.20000000000000 0.20000000000000 0.20000000000000 8 + -0.20000000000000 0.20000000000000 0.20000000000000 6 + -0.40000000000000 0.40000000000000 0.20000000000000 24 + -0.40000000000000 -0.40000000000000 0.20000000000000 8 + -0.40000000000000 0.40000000000000 0.40000000000000 6 +Tetrahedra + 107 0.00133333333333 + 4 1 2 2 4 + 12 2 2 4 4 + 4 2 4 4 6 + 4 2 3 4 5 + 4 2 4 4 5 + 12 4 4 5 6 + 16 3 4 5 5 + 28 4 5 5 6 + 8 4 5 6 6 + 4 3 3 4 5 + 12 3 4 4 5 + 4 4 4 4 5 + 4 2 2 3 4 + 12 2 3 4 4 + 8 2 4 4 4 + 8 2 2 2 4 + 12 2 2 4 7 + 12 2 4 4 7 + 8 1 2 2 2 + 4 2 2 2 2 + 4 2 2 2 7 + 16 5 5 6 6 + 12 3 4 5 6 + 8 3 5 5 6 + 8 3 4 4 6 + 4 3 4 6 8 + 4 3 5 6 8 + 4 3 4 4 4 + 4 3 4 4 8 + 8 4 4 7 8 + 4 4 4 8 8 + 4 2 2 3 7 + 16 2 3 4 7 + 12 3 4 7 8 + 4 3 4 5 7 + 4 3 5 7 8 + 4 3 5 5 5 + 12 3 5 5 8 + 16 5 5 8 9 + 24 3 4 5 8 + 8 4 5 8 8 + 4 5 8 8 8 + 16 5 8 8 9 + 4 3 3 4 8 + 12 3 5 8 8 + 12 3 3 5 8 + 4 3 4 8 8 + 8 4 5 5 9 + 12 4 5 8 9 + 4 4 7 8 9 + 4 2 3 5 8 + 4 2 4 5 8 + 8 2 4 7 8 + 12 2 3 4 8 + 4 2 2 4 8 + 4 2 2 7 8 + 4 1 2 4 7 + 8 1 2 2 7 + 4 2 3 4 6 + 4 3 5 6 6 + 8 5 6 6 6 + 8 5 5 5 6 + 4 4 4 5 5 + 16 4 5 5 8 + 4 3 4 4 7 + 4 3 7 8 8 + 8 4 4 5 8 + 4 5 5 6 9 + 4 4 5 6 8 + 4 5 5 6 8 + 8 5 8 8 10 + 8 5 8 9 10 + 4 4 7 8 8 + 4 4 8 8 8 + 8 8 8 8 10 + 4 7 8 8 8 + 4 8 8 8 9 + 20 8 8 9 10 + 4 4 5 7 8 + 4 5 7 8 8 + 4 5 5 5 8 + 4 5 8 9 9 + 8 8 9 9 10 + 6 9 9 10 10 + 12 8 9 10 10 + 4 8 8 10 10 + 8 4 8 8 9 + 4 3 4 5 9 + 4 3 4 8 9 + 4 7 8 9 10 + 4 7 8 8 10 + 4 4 7 8 10 + 4 2 4 8 8 + 4 2 7 8 8 + 4 2 4 4 8 + 4 3 3 5 6 + 4 4 5 5 5 + 4 3 5 8 9 + 4 3 8 8 9 + 6 5 5 8 8 + 2 3 3 5 5 + 4 4 5 6 9 + 4 4 8 9 10 + 4 8 10 10 10 + 6 8 8 9 9 + 4 9 10 10 10 + 2 10 10 10 10 diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.example.out b/python/converters/vasp/test/_vaspio/IBZKPT.example.out new file mode 100644 index 00000000..2752e039 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.example.out @@ -0,0 +1,122 @@ +nktot = 10 +ntet = 107 +volt = 0.00133333333333 +kpts: +[[ 0. 0. 0. ] + [ 0.2 0. 0. ] + [ 0.4 0. 0. ] + [ 0.2 0.2 0. ] + [ 0.4 0.2 -0. ] + [ 0.2 0.2 0.2] + [-0.2 0.2 0.2] + [-0.4 0.4 0.2] + [-0.4 -0.4 0.2] + [-0.4 0.4 0.4]] +tets: +[[ 4 1 2 2 4] + [12 2 2 4 4] + [ 4 2 4 4 6] + [ 4 2 3 4 5] + [ 4 2 4 4 5] + [12 4 4 5 6] + [16 3 4 5 5] + [28 4 5 5 6] + [ 8 4 5 6 6] + [ 4 3 3 4 5] + [12 3 4 4 5] + [ 4 4 4 4 5] + [ 4 2 2 3 4] + [12 2 3 4 4] + [ 8 2 4 4 4] + [ 8 2 2 2 4] + [12 2 2 4 7] + [12 2 4 4 7] + [ 8 1 2 2 2] + [ 4 2 2 2 2] + [ 4 2 2 2 7] + [16 5 5 6 6] + [12 3 4 5 6] + [ 8 3 5 5 6] + [ 8 3 4 4 6] + [ 4 3 4 6 8] + [ 4 3 5 6 8] + [ 4 3 4 4 4] + [ 4 3 4 4 8] + [ 8 4 4 7 8] + [ 4 4 4 8 8] + [ 4 2 2 3 7] + [16 2 3 4 7] + [12 3 4 7 8] + [ 4 3 4 5 7] + [ 4 3 5 7 8] + [ 4 3 5 5 5] + [12 3 5 5 8] + [16 5 5 8 9] + [24 3 4 5 8] + [ 8 4 5 8 8] + [ 4 5 8 8 8] + [16 5 8 8 9] + [ 4 3 3 4 8] + [12 3 5 8 8] + [12 3 3 5 8] + [ 4 3 4 8 8] + [ 8 4 5 5 9] + [12 4 5 8 9] + [ 4 4 7 8 9] + [ 4 2 3 5 8] + [ 4 2 4 5 8] + [ 8 2 4 7 8] + [12 2 3 4 8] + [ 4 2 2 4 8] + [ 4 2 2 7 8] + [ 4 1 2 4 7] + [ 8 1 2 2 7] + [ 4 2 3 4 6] + [ 4 3 5 6 6] + [ 8 5 6 6 6] + [ 8 5 5 5 6] + [ 4 4 4 5 5] + [16 4 5 5 8] + [ 4 3 4 4 7] + [ 4 3 7 8 8] + [ 8 4 4 5 8] + [ 4 5 5 6 9] + [ 4 4 5 6 8] + [ 4 5 5 6 8] + [ 8 5 8 8 10] + [ 8 5 8 9 10] + [ 4 4 7 8 8] + [ 4 4 8 8 8] + [ 8 8 8 8 10] + [ 4 7 8 8 8] + [ 4 8 8 8 9] + [20 8 8 9 10] + [ 4 4 5 7 8] + [ 4 5 7 8 8] + [ 4 5 5 5 8] + [ 4 5 8 9 9] + [ 8 8 9 9 10] + [ 6 9 9 10 10] + [12 8 9 10 10] + [ 4 8 8 10 10] + [ 8 4 8 8 9] + [ 4 3 4 5 9] + [ 4 3 4 8 9] + [ 4 7 8 9 10] + [ 4 7 8 8 10] + [ 4 4 7 8 10] + [ 4 2 4 8 8] + [ 4 2 7 8 8] + [ 4 2 4 4 8] + [ 4 3 3 5 6] + [ 4 4 5 5 5] + [ 4 3 5 8 9] + [ 4 3 8 8 9] + [ 6 5 5 8 8] + [ 2 3 3 5 5] + [ 4 4 5 6 9] + [ 4 4 8 9 10] + [ 4 8 10 10 10] + [ 6 8 8 9 9] + [ 4 9 10 10 10] + [ 2 10 10 10 10]] diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.notet b/python/converters/vasp/test/_vaspio/IBZKPT.notet new file mode 100644 index 00000000..e724e052 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.notet @@ -0,0 +1,7 @@ +Automatically generated mesh + 4 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 12 + 0.33333333333333 0.33333333333333 0.00000000000000 8 + -0.33333333333333 0.33333333333333 0.33333333333333 6 diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.notet.out b/python/converters/vasp/test/_vaspio/IBZKPT.notet.out new file mode 100644 index 00000000..b40b8387 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.notet.out @@ -0,0 +1,6 @@ +nktot = 4 +kpts: +[[ 0. 0. 0. ] + [ 0.33333333 0. 0. ] + [ 0.33333333 0.33333333 0. ] + [-0.33333333 0.33333333 0.33333333]] diff --git a/python/converters/vasp/test/_vaspio/POSCAR.example b/python/converters/vasp/test/_vaspio/POSCAR.example new file mode 100644 index 00000000..89a0ebcb --- /dev/null +++ b/python/converters/vasp/test/_vaspio/POSCAR.example @@ -0,0 +1,10 @@ + V SF test + 2.9878 + -0.5 0.5 0.5 + 0.5 -0.5 0.5 + 0.5 0.5 -0.5 + V + 1 +Direct + 0.0 0.0 0.0 + diff --git a/python/converters/vasp/test/_vaspio/POSCAR.example.out b/python/converters/vasp/test/_vaspio/POSCAR.example.out new file mode 100644 index 00000000..b0d1a9d7 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/POSCAR.example.out @@ -0,0 +1,10 @@ +nq = 1 +ntypes = 1 +nions = [1] +el_names = ['V'] +a_brav: +[[-1. 1. 1.] + [ 1. -1. 1.] + [ 1. 1. -1.]] +q_types: +[array([[ 0., 0., 0.]])] diff --git a/python/converters/vasp/test/_vaspio/mytest.py b/python/converters/vasp/test/_vaspio/mytest.py new file mode 100644 index 00000000..38f0689e --- /dev/null +++ b/python/converters/vasp/test/_vaspio/mytest.py @@ -0,0 +1,56 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib + +class MyTestCase(unittest.TestCase): + """ + Custom TestCase class supporting additional equality checks: + - numpy array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small; + the data is truncated for files larger than MAX_SIZE bytes. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_vaspio/runtest.sh b/python/converters/vasp/test/_vaspio/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_vaspio/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_vaspio/test_doscar.py b/python/converters/vasp/test/_vaspio/test_doscar.py new file mode 100644 index 00000000..721c6be9 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_doscar.py @@ -0,0 +1,32 @@ +r""" +Tests for class 'Doscar' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Doscar + +################################################################################ +# +# TestDoscar +# +################################################################################ +class TestDoscar(mytest.MyTestCase): + """ + Function: + + def Doscar.from_file(vasp_dir, dos_filename) + + Scenarios: + - correct DOSCAR file + + """ +# Scenario 1 + def test_example(self): + filename = 'DOSCAR.example' + doscar = Doscar() + doscar.from_file(vasp_dir='./', dos_filename=filename) + + test_efermi = doscar.efermi + expected = 5.84395237 + self.assertAlmostEqual(test_efermi, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_eigenval.py b/python/converters/vasp/test/_vaspio/test_eigenval.py new file mode 100644 index 00000000..612eccdc --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_eigenval.py @@ -0,0 +1,45 @@ +r""" +Tests for class 'Eigneval' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Eigenval + +################################################################################ +# +# TestEigenval +# +################################################################################ +class TestEigenval(mytest.MyTestCase): + """ + Function: + + def Eigenval.from_file(vasp_dir, eig_filename) + + Scenarios: + - correct EIGENVAL file + + """ +# Scenario 1 + def test_example(self): + filename = 'EIGENVAL.example' + eigenval = Eigenval() + eigenval.from_file(vasp_dir='./', eig_filename=filename) + + testout = 'EIGENVAL.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeprop = lambda pname: writeline("%s = %s"%(pname, eigenval.__dict__[pname])) + + writeprop('nq') + writeprop('ispin') + writeprop('nelect') + writeprop('nktot') + writeprop('nband') + writeline("kpts:\n%s"%(eigenval.kpts)) + writeline("kwghts:\n%s"%(eigenval.kwghts)) + writeline("eigs:\n%s"%(eigenval.eigs)) + + expected = 'EIGENVAL.example.out' + self.assertFileEqual(testout, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_kpoints.py b/python/converters/vasp/test/_vaspio/test_kpoints.py new file mode 100644 index 00000000..6b4849de --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_kpoints.py @@ -0,0 +1,57 @@ +r""" +Tests for class 'Ibzkpt' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Kpoints + +################################################################################ +# +# TestIbzkpt +# +################################################################################ +class TestIbzkpt(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + - full IBZKPT file with tetrahedra + - partial IBZKPT file with k-points only + + """ +# Scenario 1 + def test_example(self): + ibz_file = 'IBZKPT.example' + kpoints = Kpoints() + kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file) + + testout = 'IBZKPT.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeline("nktot = %s"%(kpoints.nktot)) + writeline("ntet = %s"%(kpoints.ntet)) + writeline("volt = %s"%(kpoints.volt)) + writeline("kpts:\n%s"%(kpoints.kpts)) + writeline("tets:\n%s"%(kpoints.itet)) + + expected = 'IBZKPT.example.out' + self.assertFileEqual(testout, expected) + +# Scenario 2 + def test_notet(self): + ibz_file = 'IBZKPT.notet' + kpoints = Kpoints() + kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file) + + testout = 'IBZKPT.notet.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeline("nktot = %s"%(kpoints.nktot)) + writeline("kpts:\n%s"%(kpoints.kpts)) + + expected = 'IBZKPT.notet.out' + self.assertFileEqual(testout, expected) + + diff --git a/python/converters/vasp/test/_vaspio/test_poscar.py b/python/converters/vasp/test/_vaspio/test_poscar.py new file mode 100644 index 00000000..bfe4420c --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_poscar.py @@ -0,0 +1,43 @@ +r""" +Tests for class 'Poscar' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Poscar + +################################################################################ +# +# TestPoscar +# +################################################################################ +class TestPoscar(mytest.MyTestCase): + """ + Function: + + def Poscar.from_file(vasp_dir, poscar_filename) + + Scenarios: + - correct POSCAR file + + """ +# Scenario 1 + def test_example(self): + filename = 'POSCAR.example' + poscar = Poscar() + poscar.from_file(vasp_dir='./', poscar_filename=filename) + + testout = 'POSCAR.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname])) + + writeprop('nq') + writeprop('ntypes') + writeprop('nions') + writeprop('el_names') + writeline("a_brav:\n%s"%(poscar.a_brav)) + writeline("q_types:\n%s"%(poscar.q_types)) + + expected = 'POSCAR.example.out' + self.assertFileEqual(testout, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_vaspio.py b/python/converters/vasp/test/_vaspio/test_vaspio.py new file mode 100644 index 00000000..6683d67a --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_vaspio.py @@ -0,0 +1,11 @@ + +r""" +Test suite for module `vaspio`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/run_all.sh b/python/converters/vasp/test/run_all.sh new file mode 100755 index 00000000..5d4368ea --- /dev/null +++ b/python/converters/vasp/test/run_all.sh @@ -0,0 +1 @@ +PYTHONPATH=$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/python:$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/c:$PYTHONPATH python test_all.py diff --git a/python/converters/vasp/test/test_all.py b/python/converters/vasp/test/test_all.py new file mode 100644 index 00000000..7d86dddf --- /dev/null +++ b/python/converters/vasp/test/test_all.py @@ -0,0 +1,10 @@ +r""" +Searches and runs all available test suites. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) +