From 5c3b3d0b8d1749247790d144f693e9800dfc7efc Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 19 Feb 2015 16:18:01 +0100 Subject: [PATCH] Added several tests Tests for 'select_bands()' and class 'ProjectorShell' have been added. The function and class methods have been fixed accordingly to pass the tests. --- python/converters/vasp/python/plotools.py | 18 +- python/converters/vasp/python/vaspio.py | 2 +- .../converters/vasp/test/plotools/.gitignore | 2 + python/converters/vasp/test/plotools/DOSCAR | 609 ++++++ python/converters/vasp/test/plotools/EIGENVAL | 50 + python/converters/vasp/test/plotools/IBZKPT | 7 + python/converters/vasp/test/plotools/OUTCAR | 1835 +++++++++++++++++ python/converters/vasp/test/plotools/PLOCAR | Bin 0 -> 2768 bytes python/converters/vasp/test/plotools/POSCAR | 10 + .../converters/vasp/test/plotools/example.cfg | 8 + .../converters/vasp/test/plotools/mytest.py | 56 + .../vasp/test/plotools/projshells.out | 115 ++ .../converters/vasp/test/plotools/runtest.sh | 1 + .../vasp/test/plotools/test_consistency.py | 34 + .../vasp/test/plotools/test_plotools.py | 10 + .../vasp/test/plotools/test_projshells.py | 56 + .../vasp/test/plotools/test_select_bands.py | 73 + 17 files changed, 2881 insertions(+), 5 deletions(-) create mode 100644 python/converters/vasp/test/plotools/.gitignore create mode 100644 python/converters/vasp/test/plotools/DOSCAR create mode 100644 python/converters/vasp/test/plotools/EIGENVAL create mode 100644 python/converters/vasp/test/plotools/IBZKPT create mode 100644 python/converters/vasp/test/plotools/OUTCAR create mode 100644 python/converters/vasp/test/plotools/PLOCAR create mode 100644 python/converters/vasp/test/plotools/POSCAR create mode 100644 python/converters/vasp/test/plotools/example.cfg create mode 100644 python/converters/vasp/test/plotools/mytest.py create mode 100644 python/converters/vasp/test/plotools/projshells.out create mode 100755 python/converters/vasp/test/plotools/runtest.sh create mode 100644 python/converters/vasp/test/plotools/test_consistency.py create mode 100644 python/converters/vasp/test/plotools/test_plotools.py create mode 100644 python/converters/vasp/test/plotools/test_projshells.py create mode 100644 python/converters/vasp/test/plotools/test_select_bands.py diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py index 8c1945d1..42d2f9cd 100644 --- a/python/converters/vasp/python/plotools.py +++ b/python/converters/vasp/python/plotools.py @@ -93,7 +93,13 @@ def select_bands(eigvals, emin, emax): ib_win, nb_min, nb_max : """ +# Sanity check + if emin > eigvals.max() or emax < eigvals.min(): + raise Exception("Energy window does not overlap with the band structure") + nk, nband, ns_band = eigvals.shape + print nk, nband, ns_band + print emin, emax ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32) nb_min = 10000000 @@ -105,11 +111,14 @@ def select_bands(eigvals, emin, emax): if en >= emin: break ib1 = ib - for ib in xrange(ib1, nb_max): + for ib in xrange(ib1, nband): en = eigvals[ik, ib, isp] - if en <= emax: + if en > emax: break - ib2 = ib + else: +# If we reached the last band add 1 to get the correct bound + ib += 1 + ib2 = ib - 1 ib_win[ik, isp, 0] = ib1 ib_win[ik, isp, 1] = ib2 @@ -248,7 +257,7 @@ class ProjectorShell: self.lm2 = (self.lorb+1)**2 # Pre-select a subset of projectors (this should be an array view => no memory is wasted) - self.proj_arr = proj_raw[self.ion_list, :, :, :, lm1:lm2] + self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2] ################################################################################ # @@ -282,6 +291,7 @@ class ProjectorShell: self.proj_win[:, isp, ik, ib1_win:ib2_win, :] = self.proj_arr[:, isp, ik, ib1:ib2, :] # !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here +# This should perhaps be done right after the projector array is read from PLOCAR self.proj_win.transpose((0, 1, 2, 4, 3)) diff --git a/python/converters/vasp/python/vaspio.py b/python/converters/vasp/python/vaspio.py index 1b082a07..2a22464a 100644 --- a/python/converters/vasp/python/vaspio.py +++ b/python/converters/vasp/python/vaspio.py @@ -271,7 +271,7 @@ class Kpoints: line = ibz_file.next() self.itet[it, :] = map(int, line.split()[:5]) except StopIteration, ValueError: - print " Error reading tetrahedra. No tetrahedron data is used" + print " No tetrahedron data found in %s. Skipping..."%(ibz_filename) self.ntet = 0 # data = { 'nktot': nktot, 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 0000000000000000000000000000000000000000..2d6c7af3994b0b8714083e18ba97fcb7adf751e8 GIT binary patch literal 2768 zcmYjS4KS2>7~e&<^3ka!HA?A_kD-#USo>Bk)wn~$O=lQsno?4nx|9;Fom39Fl&dTw zpDBbsd@SW^m5{DW$eg>}rs#A|(viCN`MtYM@668c{XPHZ`8^;1|NmVr9*@UY{j^w| zruwmfcNQ37w9g{qn|x20tEk32vQ1y$@He_@w2SUR_Hu$6Wof=KPZb&}F7G z&?LHZ8Lc-)aLCWTT|&HF#nXD96cbNu+A8m!{%SeBUpGxf?0Dr+KJjk9aB%CYPSnd6 zJOd8DG+aXK@3lEzGjOetxEHI%lL;&6{n+B;&{(Q}1~{`W2E%`<5tU&$2k`x!>LE9>zq2FVVy2<8q z_>W737g7}1YoSRq>by8Q%ZBU&X-}bX?sgzzA5Mr7JN+@oN9z)9kRSUno@1gqdiksS zqv&(Yoft)I<=8uD)!9yk-^Mp0)MYfm*+UcZK50pIyeuP)TGtZ9&Q7cb8Zu6p&*|59 z-Dv%qZ6oZ=#<8hT_ z4<6J&eJ`xa5IfMcA9lBj*|3w(qAOc4!&1A}YT{*ft*(TP;wn`5b$%kr)QeYMCZxJs}B$_GuCKjU+9(|9bcaI}W2R zf5#|jWU6>7^EYyMG7-R*?E+}Dsd&uoDtzOq$tM~!P>1&G9?ZpNC8ukh3qaNN zpf~=}OX&MlV?MBN@mDxs?cdiy%dY&QJ>`Dh>H>emr2k-V(aFJCAuVnB4D504DqWn_ zkZ|tI4is|#n;GIJ`1WrS;;!?v@8R3itfzo|t&Qas%E3NNj$|F)4a2!}9-z|H6*j>h zt*<~G-c#D36;P7}^k%pmzbMZ_o3wm760tv#Mscv2X&D2JAF=<#?9-L-9r(S>0`wT= z>4*8$?$hS{+^%Adq_xY^9s9J*G8Fx%zW4(7ZNr^H%y{IT31%>MLW%Ew+Q%-$uAloF zbx)~|RcrBXp6J0I*VY$cALm!*1Gn@?z;{Dh9qPE8oC?ha;q#HJGPD-<9N$Z*k9vst zb{OxS6`V$NeF4sb*^kDk(`7Rk)7R||?X2_>`2U_(hk91naWf#T$aIgZgax|y;oIP2 zi8{>#72q*?fu7y2gW*F|}-G@@tOBxmm9`wD}IALz$vI@jb?{&eR1mzyV Yc{A;J4-KO|Hs~#-ZxC9=v8NFKKM4eeOaK4? literal 0 HcmV?d00001 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/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/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_projshells.py b/python/converters/vasp/test/plotools/test_projshells.py new file mode 100644 index 00000000..098223b8 --- /dev/null +++ b/python/converters/vasp/test/plotools/test_projshells.py @@ -0,0 +1,56 @@ + +import numpy as np +import vaspio +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 + """ +# 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, nbtot, nlm = 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, ib, ilm] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'projshells.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) + +