diff --git a/test/python/plovasp/converter/nio.cfg b/test/python/plovasp/converter/nio.cfg new file mode 100644 index 00000000..b11f679c --- /dev/null +++ b/test/python/plovasp/converter/nio.cfg @@ -0,0 +1,27 @@ +[General] +BASENAME = converter/nio + +[Group 1] +SHELLS = 1 2 +EWINDOW = -9 2 +NORMION = False +NORMALIZE = True +BANDS = 2 10 + +[Shell 1] # Ni d shell +LSHELL = 2 +IONS = 1 +CORR = True +TRANSFORM = 1.0 0.0 0.0 0.0 0.0 + 0.0 1.0 0.0 0.0 0.0 + 0.0 0.0 1.0 0.0 0.0 + 0.0 0.0 0.0 1.0 0.0 + 0.0 0.0 0.0 0.0 1.0 + +[Shell 2] # O p shell +LSHELL = 1 +IONS = 2 +CORR = True +TRANSFORM = 1.0 0.0 0.0 + 0.0 1.0 0.0 + 0.0 0.0 1.0 diff --git a/test/python/plovasp/converter/nio.ref.h5 b/test/python/plovasp/converter/nio.ref.h5 new file mode 100644 index 00000000..7e1fec4f Binary files /dev/null and b/test/python/plovasp/converter/nio.ref.h5 differ diff --git a/test/python/plovasp/converter/nio/DOSCAR b/test/python/plovasp/converter/nio/DOSCAR new file mode 100644 index 00000000..1cdad0a0 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projector : dxz + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dx2-y2 + ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : py + ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : pz + ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : px + +orbital 1 1 1 -12.5695638309 1.0000000000 + 1 0.0000000226 -0.0000002629 + 2 0.0000000286 -0.0000003319 + 3 -0.0000000300 0.0000003485 + 4 -0.0000000482 0.0000005600 + 5 -0.0000000369 0.0000004285 + 6 -0.0000000007 0.0000000083 + 7 -0.0000000000 0.0000000001 + 8 -0.0000000009 0.0000000100 + +orbital 1 1 2 4.7863519506 1.0000000000 + 1 -0.0000000009 0.0000000109 + 2 0.0000000001 -0.0000000006 + 3 -0.0000000006 0.0000000071 + 4 0.0000000001 -0.0000000008 + 5 -0.0000000005 0.0000000059 + 6 -0.0708049391 0.8219996250 + 7 0.0075876978 -0.0880882719 + 8 -0.0240148530 0.2787969372 + +orbital 1 1 3 4.7863830520 1.0000000000 + 1 -0.0000000003 0.0000000041 + 2 0.0000000000 -0.0000000002 + 3 -0.0000000003 0.0000000036 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+0.5000000000 +0.5000000000 +0.0000000000 +Ni O + 1 1 +Direct + +0.0000000000 +0.0000000000 +0.0000000000 + +0.5000000000 +0.5000000000 +0.5000000000 diff --git a/test/python/plovasp/converter/nio/POTCAR b/test/python/plovasp/converter/nio/POTCAR new file mode 100644 index 00000000..c3088c9c --- /dev/null +++ b/test/python/plovasp/converter/nio/POTCAR @@ -0,0 +1,5063 @@ + PAW_PBE Ni 02Aug2007 + 10.0000000000000 + parameters from PSCTR are: + VRHFIN =Ni: + LEXCH = PE + EATOM = 1077.6739 eV, 79.2068 Ry + + TITEL = PAW_PBE Ni 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 58.690; ZVAL = 10.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.430; RWIGS = 1.286 wigner-seitz radius (au A) + ENMAX = 269.532; ENMIN = 202.149 eV + RCLOC = 1.201 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 544.565 + DEXC = 0.000 + RMAX = 2.357 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.390 radius for radial grids + RDEPT = 1.838 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -8206.4253 2.0000 + 2 0 0.50 -976.1748 2.0000 + 2 1 1.50 -839.0571 6.0000 + 3 0 0.50 -105.9991 2.0000 + 3 1 1.50 -66.4603 6.0000 + 3 2 2.50 -4.6458 9.0000 + 4 0 0.50 -4.4926 1.0000 + 4 1 1.50 -4.0817 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -4.6457903 23 2.300 + 2 -6.0063729 23 2.300 + 0 -4.4925590 23 2.300 + 0 5.0102601 23 2.300 + 1 -2.7211652 23 2.300 + 1 16.5183231 23 2.300 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 105. 104. 103. 102. 101. 99.1 97.4 96.5 + 94.6 92.6 91.6 89.4 87.2 84.9 82.5 80.1 + 77.5 75.0 72.4 68.4 65.7 63.1 59.0 56.3 + 53.7 49.7 45.8 43.3 39.6 36.1 32.7 29.4 + 26.3 23.5 20.8 18.3 15.3 13.2 10.8 9.22 + 7.37 5.79 4.49 3.41 2.55 1.86 1.33 0.848 + 0.572 0.337 0.190 0.118 0.667E-01 0.424E-01 0.322E-01 0.306E-01 + 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POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 163. 160. 159. 156. 154. 151. 148. 146. + 142. 139. 137. 134. 130. 126. 123. 119. + 115. 111. 108. 102. 98.8 95.2 90.0 86.6 + 83.2 78.3 73.5 70.4 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+################################################################################ +# +# TestConverterNiO +# +################################################################################ +class TestConverterNiO(mytest.MyTestCase): + """ + Function: + + def generate_and_output_as_text(pars, el_struct) + and + VaspConverter + + Scenarios: + + - Parse the config file and produce a correct h5-file for DFTTools. + In this case we also test that two correlated shells are converted correctly. + """ +# Scenario 1 + def test_convert_nio(self): + generate_and_output_as_text(_rpath + 'nio.cfg', _rpath + 'nio/') + + test_file = _rpath + 'nio.test.h5' + converter = VaspConverter(filename=_rpath + 'nio', + hdf_filename=test_file) + + converter.convert_dft_input() + + expected_file = _rpath + 'nio.ref.h5' + self.assertH5FileEqual(test_file, expected_file) + +if __name__ == '__main__': + import unittest + unittest.main(verbosity=2, buffer=False)