From 3ccb0473299834ccbc1844907b5396be20c9f49e Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Mon, 30 Nov 2015 19:52:38 +0100 Subject: [PATCH] Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2). --- .../converters/plovasp/examples/simple/DOSCAR | 666 ++-- .../plovasp/examples/simple/EIGENVAL | 512 +-- .../plovasp/examples/simple/LOCPROJ | 2822 +++++++++-------- .../converters/plovasp/examples/simple/POTCAR | 2615 +++++++++++++++ .../plovasp/test/_proj_group/runtest.sh | 2 +- .../plovasp/test/_proj_group/simple/DOSCAR | 666 ++-- .../plovasp/test/_proj_group/simple/EIGENVAL | 512 +-- .../plovasp/test/_proj_group/simple/LOCPROJ | 2822 +++++++++-------- 8 files changed, 6878 insertions(+), 3739 deletions(-) create mode 100644 python/converters/plovasp/examples/simple/POTCAR diff --git a/python/converters/plovasp/examples/simple/DOSCAR b/python/converters/plovasp/examples/simple/DOSCAR index 33b78e5d..d8bafaa3 100644 --- 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0.6888E+00 0.1631E+02 - 9.850 0.7196E+00 0.1633E+02 - 9.880 0.7511E+00 0.1635E+02 - 9.910 0.7832E+00 0.1638E+02 - 9.940 0.8160E+00 0.1640E+02 - 9.970 0.8495E+00 0.1643E+02 - 10.000 0.8837E+00 0.1645E+02 - 10.030 0.9185E+00 0.1648E+02 - 10.060 0.9540E+00 0.1651E+02 - 10.090 0.9902E+00 0.1654E+02 - 10.120 0.1027E+01 0.1657E+02 - 10.150 0.1275E+02 0.1669E+02 - 10.180 0.4328E+00 0.1712E+02 - 10.210 0.4286E+00 0.1713E+02 + 9.700 0.5936E+00 0.1624E+02 + 9.730 0.6081E+00 0.1625E+02 + 9.760 0.6304E+00 0.1627E+02 + 9.790 0.6591E+00 0.1629E+02 + 9.820 0.6892E+00 0.1631E+02 + 9.850 0.7200E+00 0.1633E+02 + 9.880 0.7515E+00 0.1636E+02 + 9.910 0.7837E+00 0.1638E+02 + 9.940 0.8165E+00 0.1640E+02 + 9.970 0.8500E+00 0.1643E+02 + 10.000 0.8841E+00 0.1645E+02 + 10.030 0.9190E+00 0.1648E+02 + 10.060 0.9545E+00 0.1651E+02 + 10.090 0.9907E+00 0.1654E+02 + 10.120 0.1028E+01 0.1657E+02 + 10.150 0.1315E+02 0.1670E+02 + 10.180 0.4327E+00 0.1712E+02 + 10.210 0.4285E+00 0.1713E+02 10.240 0.4243E+00 0.1714E+02 10.270 0.4201E+00 0.1716E+02 - 10.300 0.4160E+00 0.1717E+02 - 10.330 0.4118E+00 0.1718E+02 - 10.360 0.4077E+00 0.1719E+02 + 10.300 0.4159E+00 0.1717E+02 + 10.330 0.4117E+00 0.1718E+02 + 10.360 0.4076E+00 0.1719E+02 10.390 0.4035E+00 0.1721E+02 - 10.420 0.3995E+00 0.1722E+02 - 10.450 0.3954E+00 0.1723E+02 + 10.420 0.3994E+00 0.1722E+02 + 10.450 0.3953E+00 0.1723E+02 10.480 0.3913E+00 0.1724E+02 - 10.510 0.3873E+00 0.1725E+02 - 10.540 0.3833E+00 0.1727E+02 - 10.570 0.3793E+00 0.1728E+02 + 10.510 0.3872E+00 0.1725E+02 + 10.540 0.3832E+00 0.1727E+02 + 10.570 0.3792E+00 0.1728E+02 10.600 0.3753E+00 0.1729E+02 - 10.630 0.3714E+00 0.1730E+02 + 10.630 0.3713E+00 0.1730E+02 10.660 0.3674E+00 0.1731E+02 10.690 0.3635E+00 0.1732E+02 - 10.720 0.3597E+00 0.1733E+02 - 10.750 0.3558E+00 0.1734E+02 + 10.720 0.3596E+00 0.1733E+02 + 10.750 0.3557E+00 0.1734E+02 10.780 0.3519E+00 0.1735E+02 10.810 0.3481E+00 0.1736E+02 10.840 0.3443E+00 0.1737E+02 - 10.870 0.3405E+00 0.1738E+02 - 10.900 0.3368E+00 0.1740E+02 + 10.870 0.3405E+00 0.1739E+02 + 10.900 0.3367E+00 0.1740E+02 10.930 0.3330E+00 0.1741E+02 10.960 0.3293E+00 0.1742E+02 10.990 0.3256E+00 0.1742E+02 11.020 0.3219E+00 0.1743E+02 - 11.050 0.3183E+00 0.1744E+02 - 11.080 0.3147E+00 0.1745E+02 + 11.050 0.3182E+00 0.1744E+02 + 11.080 0.3146E+00 0.1745E+02 11.110 0.3110E+00 0.1746E+02 11.140 0.3074E+00 0.1747E+02 - 11.170 0.3039E+00 0.1748E+02 + 11.170 0.3038E+00 0.1748E+02 11.200 0.3003E+00 0.1749E+02 - 11.230 0.2968E+00 0.1750E+02 - 11.260 0.2933E+00 0.1751E+02 - 11.290 0.2898E+00 0.1752E+02 + 11.230 0.2967E+00 0.1750E+02 + 11.260 0.2932E+00 0.1751E+02 + 11.290 0.2897E+00 0.1752E+02 11.320 0.2863E+00 0.1753E+02 - 11.350 0.2829E+00 0.1753E+02 - 11.380 0.2795E+00 0.1754E+02 + 11.350 0.2828E+00 0.1753E+02 + 11.380 0.2794E+00 0.1754E+02 11.410 0.2760E+00 0.1755E+02 - 11.440 0.2727E+00 0.1756E+02 + 11.440 0.2726E+00 0.1756E+02 11.470 0.2693E+00 0.1757E+02 - 11.500 0.2660E+00 0.1758E+02 + 11.500 0.2659E+00 0.1758E+02 11.530 0.2626E+00 0.1758E+02 11.560 0.2593E+00 0.1759E+02 - 11.590 0.2561E+00 0.1760E+02 - 11.620 0.2528E+00 0.1761E+02 - 11.650 0.2496E+00 0.1761E+02 + 11.590 0.2560E+00 0.1760E+02 + 11.620 0.2527E+00 0.1761E+02 + 11.650 0.2495E+00 0.1761E+02 11.680 0.2463E+00 0.1762E+02 11.710 0.2431E+00 0.1763E+02 - 11.740 0.2400E+00 0.1764E+02 + 11.740 0.2399E+00 0.1764E+02 11.770 0.2368E+00 0.1764E+02 - 11.800 0.2337E+00 0.1765E+02 - 11.830 0.2306E+00 0.1766E+02 - 11.860 0.2275E+00 0.1766E+02 + 11.800 0.2336E+00 0.1765E+02 + 11.830 0.2305E+00 0.1766E+02 + 11.860 0.2274E+00 0.1766E+02 11.890 0.2244E+00 0.1767E+02 11.920 0.2213E+00 0.1768E+02 11.950 0.2183E+00 0.1768E+02 11.980 0.2153E+00 0.1769E+02 12.010 0.2123E+00 0.1770E+02 - 12.040 0.2094E+00 0.1770E+02 + 12.040 0.2093E+00 0.1770E+02 12.070 0.2064E+00 0.1771E+02 - 12.100 0.2035E+00 0.1772E+02 - 12.130 0.2006E+00 0.1772E+02 + 12.100 0.2034E+00 0.1772E+02 + 12.130 0.2005E+00 0.1772E+02 12.160 0.1977E+00 0.1773E+02 12.190 0.1948E+00 0.1773E+02 12.220 0.1920E+00 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0.1785E+02 + 12.940 0.1300E+00 0.1785E+02 12.970 0.1277E+00 0.1786E+02 13.000 0.1254E+00 0.1786E+02 diff --git a/python/converters/plovasp/examples/simple/EIGENVAL b/python/converters/plovasp/examples/simple/EIGENVAL index c7abbe80..0f81612c 100644 --- a/python/converters/plovasp/examples/simple/EIGENVAL +++ b/python/converters/plovasp/examples/simple/EIGENVAL @@ -6,273 +6,273 @@ 11 8 32 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00 - 1 -31.020680 1.000000 - 2 -31.019871 1.000000 - 3 -30.942746 1.000000 - 4 -0.679374 1.000000 - 5 6.364813 1.000000 - 6 6.404261 1.415536 - 7 6.405444 0.656204 - 8 8.427772 0.000000 - 9 8.462772 0.000000 - 10 27.065198 0.000000 - 11 27.079724 0.000000 - 12 27.084747 0.000000 - 13 33.492581 0.000000 - 14 33.508078 0.000000 - 15 36.343462 0.000000 - 16 37.462385 0.000000 - 17 37.501008 0.000000 - 18 37.516841 0.000000 - 19 39.101944 0.000000 - 20 39.120741 0.000000 - 21 39.134471 0.000000 - 22 52.734433 0.000000 - 23 64.286203 0.000000 - 24 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--git a/python/converters/plovasp/examples/simple/LOCPROJ b/python/converters/plovasp/examples/simple/LOCPROJ index 1bc133ee..64e03e4e 100644 --- a/python/converters/plovasp/examples/simple/LOCPROJ +++ b/python/converters/plovasp/examples/simple/LOCPROJ @@ -1,1281 +1,1543 @@ - 5 1 8 32 - 1 1 1 1 0.0000000001 0.0000000000 - 1 1 1 2 -0.0000000001 -0.0000000000 + 1 8 32 5 + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2 + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz + ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2 + + 1 1 1 1 -0.0000000000 0.0000000000 + 1 1 1 2 0.0000000000 -0.0000000000 1 1 1 3 0.0000000000 -0.0000000000 - 1 1 1 4 -0.0000035443 0.0000039246 - 1 1 1 5 -0.0000000507 0.0000000227 - 1 1 1 6 -0.0057819250 0.0085650578 - 1 1 1 7 0.0059207512 0.0028846766 - 1 1 1 8 0.5108377970 0.8248760708 - 1 1 1 9 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a/python/converters/plovasp/examples/simple/POTCAR b/python/converters/plovasp/examples/simple/POTCAR new file mode 100644 index 00000000..12016f20 --- /dev/null +++ b/python/converters/plovasp/examples/simple/POTCAR @@ -0,0 +1,2615 @@ + PAW_PBE V_pv 07Sep2000 + 11.0000000000000 + parameters from PSCTR are: + VRHFIN =V: p6 d4 s1 + LEXCH = PE + EATOM = 1321.6206 eV, 97.1364 Ry + + TITEL = PAW_PBE 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 = 263.673; ENMIN = 197.755 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 -5360.7193 2.0000 + 2 0 0.50 -598.4546 2.0000 + 2 1 1.50 -499.0155 6.0000 + 3 0 0.50 -66.5711 2.0000 + 3 1 1.50 -40.5282 6.0000 + 3 2 2.50 -2.4291 4.0000 + 4 0 0.50 -3.8743 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -40.5282431 23 2.000 + 1 5.4423304 23 2.000 + 2 -2.4290905 23 2.300 + 2 -1.0472488 23 2.300 + 0 -3.8742754 23 2.300 + 0 27.2116520 23 2.300 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 203. 201. 199. 197. 195. 192. 188. 186. + 183. 178. 176. 172. 168. 163. 158. 153. + 148. 143. 138. 130. 125. 120. 112. 107. + 101. 93.7 86.2 81.3 74.2 67.4 60.9 54.8 + 49.0 43.6 38.6 33.9 28.3 24.6 20.1 17.2 + 13.8 10.9 8.49 6.51 4.92 3.65 2.65 1.73 + 1.20 0.730 0.430 0.276 0.160 0.986E-01 0.676E-01 0.597E-01 + 0.581E-01 0.572E-01 0.540E-01 0.478E-01 0.395E-01 0.306E-01 0.224E-01 0.149E-01 + 0.104E-01 0.725E-02 0.581E-02 0.531E-02 0.512E-02 0.486E-02 0.429E-02 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a/python/converters/plovasp/test/_proj_group/runtest.sh b/python/converters/plovasp/test/_proj_group/runtest.sh index 4537817b..10b8ee04 100755 --- a/python/converters/plovasp/test/_proj_group/runtest.sh +++ b/python/converters/plovasp/test/_proj_group/runtest.sh @@ -1 +1 @@ -PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1 +PYTHONPATH=../..:../../../../../c:$PYTHONPATH python $1 diff --git a/python/converters/plovasp/test/_proj_group/simple/DOSCAR b/python/converters/plovasp/test/_proj_group/simple/DOSCAR index 33b78e5d..d8bafaa3 100644 --- a/python/converters/plovasp/test/_proj_group/simple/DOSCAR +++ b/python/converters/plovasp/test/_proj_group/simple/DOSCAR @@ -3,7 +3,7 @@ 1.000000000000000E-004 CAR unknown system - 13.00000000 -2.00000000 501 7.60877984 1.00000000 + 13.00000000 -2.00000000 501 7.60874112 1.00000000 -2.000 0.0000E+00 0.6000E+01 -1.970 0.0000E+00 0.6000E+01 -1.940 0.0000E+00 0.6000E+01 @@ -49,459 +49,459 @@ -0.740 0.0000E+00 0.6000E+01 -0.710 0.0000E+00 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