├── .gitignore ├── Cu_bands ├── Bandes │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── POTCAR │ ├── PROCAR │ ├── XDATCAR │ └── vasprun.xml ├── DOS │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── POTCAR │ ├── XDATCAR │ └── vasprun.xml ├── bands_Cu.pdf └── bands_Cu.py ├── LICENSE ├── README.md ├── Si_bands ├── Bandes │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── POTCAR │ ├── PROCAR │ ├── XDATCAR │ └── vasprun.xml ├── DOS │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── POTCAR │ ├── XDATCAR │ ├── vasp.job │ ├── vasp.job.o5093702 │ └── vasprun.xml ├── bands_Si.pdf ├── bands_Si.png └── bands_Si.py └── graphene ├── bands ├── CHG ├── CONTCAR ├── DOSCAR ├── EIGENVAL ├── INCAR ├── KPOINTS ├── OSZICAR ├── OUTCAR ├── PCDAT ├── POSCAR ├── POTCAR ├── PROCAR ├── XDATCAR └── vasprun.xml ├── dos ├── CONTCAR ├── DOSCAR ├── EIGENVAL ├── IBZKPT ├── INCAR ├── KPOINTS ├── OSZICAR ├── OUTCAR ├── PCDAT ├── POSCAR ├── POTCAR ├── XDATCAR └── vasprun.xml ├── graphene.pdf ├── graphene.png ├── graphene.py └── opt ├── CHGCAR ├── CONTCAR ├── DOSCAR ├── EIGENVAL ├── IBZKPT ├── INCAR ├── KPOINTS ├── OSZICAR ├── OUTCAR ├── PCDAT ├── POSCAR ├── POTCAR ├── XDATCAR └── vasprun.xml /.gitignore: -------------------------------------------------------------------------------- 1 | # Byte-compiled / optimized / DLL files 2 | __pycache__/ 3 | *.py[cod] 4 | *$py.class 5 | 6 | # C extensions 7 | *.so 8 | 9 | # Distribution / packaging 10 | .Python 11 | env/ 12 | build/ 13 | develop-eggs/ 14 | dist/ 15 | downloads/ 16 | eggs/ 17 | .eggs/ 18 | lib/ 19 | lib64/ 20 | parts/ 21 | sdist/ 22 | var/ 23 | *.egg-info/ 24 | .installed.cfg 25 | *.egg 26 | 27 | # PyInstaller 28 | # Usually these files are written by a python script from a template 29 | # before PyInstaller builds the exe, so as to inject date/other infos into it. 30 | *.manifest 31 | *.spec 32 | 33 | # Installer logs 34 | pip-log.txt 35 | pip-delete-this-directory.txt 36 | 37 | # Unit test / coverage reports 38 | htmlcov/ 39 | .tox/ 40 | .coverage 41 | .coverage.* 42 | .cache 43 | nosetests.xml 44 | coverage.xml 45 | *,cover 46 | .hypothesis/ 47 | 48 | # Translations 49 | *.mo 50 | *.pot 51 | 52 | # Django stuff: 53 | *.log 54 | 55 | # Sphinx documentation 56 | docs/_build/ 57 | 58 | # PyBuilder 59 | target/ 60 | 61 | #Ipython Notebook 62 | .ipynb_checkpoints 63 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/CONTCAR: -------------------------------------------------------------------------------- 1 | Cu metal rhomboedrique 2 | 3.62000000000000 3 | 0.5000000000000000 0.5000000000000000 0.0000000000000000 4 | 0.0000000000000000 0.5000000000000000 0.5000000000000000 5 | 0.5000000000000000 0.0000000000000000 0.5000000000000000 6 | Cu 7 | 1 8 | Direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 10 | 11 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 12 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/INCAR: -------------------------------------------------------------------------------- 1 | Optimisation ENCUT 2 | SYSTEM = "Cu metal" 3 | 4 | Electronic 5 | PREC = Accurate 6 | EDIFF = 1e-6 7 | ENCUT = 450.0 8 | GGA = PS 9 | LORBIT = 11 10 | ICHARG = 11 11 | 12 | Ionic relaxation 13 | NSW = 0 14 | 15 | smearing 16 | ISMEAR = 1 17 | SIGMA = 0.2 18 | 19 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoints for bandstructure L-G-X-U K-G 2 | 40 3 | line 4 | reciprocal 5 | 0.50000 0.50000 0.50000 1 ! L 6 | 0.00000 0.00000 0.00000 1 ! G 7 | 8 | 0.00000 0.00000 0.00000 1 ! G 9 | 0.00000 0.50000 0.50000 1 ! X 10 | 11 | 0.00000 0.50000 0.50000 1 ! X 12 | 0.25000 0.62500 0.62500 1 ! U 13 | 14 | 0.37500 0.7500 0.37500 1 ! K 15 | 0.00000 0.00000 0.00000 1 ! G 16 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.318960866010E+02 0.31896E+02 -0.53473E+03 2922 0.192E+03 3 | DAV: 2 -0.630544197630E+01 -0.38202E+02 -0.36219E+02 2920 0.190E+02 4 | DAV: 3 -0.670168701162E+01 -0.39625E+00 -0.39411E+00 3692 0.270E+01 5 | DAV: 4 -0.670416131708E+01 -0.24743E-02 -0.24741E-02 3849 0.187E+00 6 | DAV: 5 -0.670418388300E+01 -0.22566E-04 -0.22565E-04 3675 0.128E-01 7 | DAV: 6 -0.670418437069E+01 -0.48768E-06 -0.48740E-06 3674 0.175E-02 8 | 1 F= -.67041844E+01 E0= -.67057422E+01 d E =0.467360E-02 9 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/PCDAT: -------------------------------------------------------------------------------- 1 | 1 1 1 0 0.1185948E+02 0.1000000E-03 2 | CAR 3 | "Cu metal" 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.2559727E-09 0.2559727E-09 0.2559727E-09 12 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/POSCAR: -------------------------------------------------------------------------------- 1 | Cu metal rhomboedrique 2 | 3.620 3 | 0.5 0.5 0.0 4 | 0.0 0.5 0.5 5 | 0.5 0.0 0.5 6 | Cu 7 | 1 8 | Direct 9 | 0.0 0.0 0.0 10 | -------------------------------------------------------------------------------- /Cu_bands/Bandes/XDATCAR: -------------------------------------------------------------------------------- 1 | "Cu metal" 2 | 1 3 | 1.810000 1.810000 0.000000 4 | 0.000000 1.810000 1.810000 5 | 1.810000 0.000000 1.810000 6 | Cu 7 | 1 8 | Direct configuration= 1 9 | 0.00000000 0.00000000 0.00000000 10 | -------------------------------------------------------------------------------- /Cu_bands/DOS/CONTCAR: -------------------------------------------------------------------------------- 1 | Cu metal rhomboedrique 2 | 3.62000000000000 3 | 0.5000000000000000 0.5000000000000000 0.0000000000000000 4 | 0.0000000000000000 0.5000000000000000 0.5000000000000000 5 | 0.5000000000000000 0.0000000000000000 0.5000000000000000 6 | Cu 7 | 1 8 | Direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 10 | 11 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 12 | -------------------------------------------------------------------------------- /Cu_bands/DOS/DOSCAR: -------------------------------------------------------------------------------- 1 | 1 1 1 0 2 | 0.1185948E+02 0.2559727E-09 0.2559727E-09 0.2559727E-09 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | "Cu metal" 6 | 34.84143093 -4.00888136 301 7.34909306 1.00000000 7 | -4.009 0.0000E+00 0.0000E+00 8 | -3.879 0.0000E+00 0.0000E+00 9 | -3.750 0.0000E+00 0.0000E+00 10 | -3.620 -0.1018E-30 -0.1318E-31 11 | -3.491 -0.2370E-26 -0.3070E-27 12 | -3.361 -0.2396E-22 -0.3103E-23 13 | -3.232 -0.1052E-18 -0.1363E-19 14 | -3.102 -0.1944E-15 -0.2519E-16 15 | -2.973 -0.1601E-12 -0.2076E-13 16 | -2.843 -0.5720E-10 -0.7428E-11 17 | -2.714 -0.8851E-08 -0.1154E-08 18 | -2.584 -0.5907E-06 -0.7765E-07 19 | -2.455 -0.1677E-04 -0.2250E-05 20 | -2.325 -0.1941E-03 -0.2738E-04 21 | -2.196 -0.7610E-03 -0.1259E-03 22 | -2.066 0.5355E-03 -0.5658E-04 23 | -1.937 0.9738E-02 0.1205E-02 24 | -1.807 0.2537E-01 0.4491E-02 25 | -1.678 0.3862E-01 0.9491E-02 26 | -1.548 0.4787E-01 0.1569E-01 27 | -1.419 0.5551E-01 0.2288E-01 28 | -1.289 0.6249E-01 0.3097E-01 29 | -1.160 0.6896E-01 0.3990E-01 30 | -1.030 0.7526E-01 0.4965E-01 31 | -0.901 0.8107E-01 0.6015E-01 32 | -0.771 0.8718E-01 0.7144E-01 33 | -0.642 0.9244E-01 0.8341E-01 34 | -0.512 0.9882E-01 0.9620E-01 35 | -0.383 0.1036E+00 0.1096E+00 36 | -0.253 0.1104E+00 0.1239E+00 37 | -0.124 0.1154E+00 0.1389E+00 38 | 0.006 0.1215E+00 0.1546E+00 39 | 0.135 0.1287E+00 0.1713E+00 40 | 0.265 0.1328E+00 0.1885E+00 41 | 0.394 0.1427E+00 0.2069E+00 42 | 0.524 0.1471E+00 0.2260E+00 43 | 0.653 0.1556E+00 0.2461E+00 44 | 0.783 0.1659E+00 0.2676E+00 45 | 0.912 0.1705E+00 0.2897E+00 46 | 1.042 0.1852E+00 0.3137E+00 47 | 1.171 0.1940E+00 0.3388E+00 48 | 1.301 0.2053E+00 0.3654E+00 49 | 1.430 0.2251E+00 0.3946E+00 50 | 1.560 0.2370E+00 0.4253E+00 51 | 1.689 0.2625E+00 0.4592E+00 52 | 1.819 0.2890E+00 0.4967E+00 53 | 1.948 0.3208E+00 0.5382E+00 54 | 2.078 0.3777E+00 0.5871E+00 55 | 2.207 0.4677E+00 0.6477E+00 56 | 2.337 0.6259E+00 0.7288E+00 57 | 2.466 0.8322E+00 0.8365E+00 58 | 2.596 0.1055E+01 0.9731E+00 59 | 2.725 0.1180E+01 0.1126E+01 60 | 2.855 0.1243E+01 0.1287E+01 61 | 2.984 0.1441E+01 0.1474E+01 62 | 3.114 0.1847E+01 0.1713E+01 63 | 3.243 0.2232E+01 0.2002E+01 64 | 3.373 0.2316E+01 0.2302E+01 65 | 3.502 0.2175E+01 0.2583E+01 66 | 3.632 0.2076E+01 0.2852E+01 67 | 3.761 0.2106E+01 0.3125E+01 68 | 3.891 0.2408E+01 0.3437E+01 69 | 4.020 0.2845E+01 0.3805E+01 70 | 4.150 0.3184E+01 0.4218E+01 71 | 4.279 0.3572E+01 0.4680E+01 72 | 4.409 0.4050E+01 0.5205E+01 73 | 4.538 0.4186E+01 0.5747E+01 74 | 4.668 0.3507E+01 0.6201E+01 75 | 4.797 0.2749E+01 0.6557E+01 76 | 4.927 0.2801E+01 0.6919E+01 77 | 5.056 0.3377E+01 0.7357E+01 78 | 5.186 0.3639E+01 0.7828E+01 79 | 5.315 0.3379E+01 0.8266E+01 80 | 5.445 0.3234E+01 0.8684E+01 81 | 5.574 0.3887E+01 0.9188E+01 82 | 5.704 0.4848E+01 0.9816E+01 83 | 5.833 0.3938E+01 0.1033E+02 84 | 5.963 0.1576E+01 0.1053E+02 85 | 6.092 0.3781E+00 0.1058E+02 86 | 6.222 0.3053E+00 0.1062E+02 87 | 6.351 0.3653E+00 0.1067E+02 88 | 6.481 0.3660E+00 0.1071E+02 89 | 6.610 0.3576E+00 0.1076E+02 90 | 6.740 0.3419E+00 0.1080E+02 91 | 6.869 0.3376E+00 0.1085E+02 92 | 6.999 0.3277E+00 0.1089E+02 93 | 7.128 0.3094E+00 0.1093E+02 94 | 7.258 0.3249E+00 0.1097E+02 95 | 7.387 0.3036E+00 0.1101E+02 96 | 7.517 0.2825E+00 0.1105E+02 97 | 7.646 0.3106E+00 0.1109E+02 98 | 7.776 0.2974E+00 0.1113E+02 99 | 7.905 0.2614E+00 0.1116E+02 100 | 8.035 0.2768E+00 0.1120E+02 101 | 8.164 0.3007E+00 0.1123E+02 102 | 8.294 0.2683E+00 0.1127E+02 103 | 8.423 0.2393E+00 0.1130E+02 104 | 8.553 0.2693E+00 0.1134E+02 105 | 8.682 0.2889E+00 0.1137E+02 106 | 8.812 0.2578E+00 0.1141E+02 107 | 8.941 0.2360E+00 0.1144E+02 108 | 9.071 0.2547E+00 0.1147E+02 109 | 9.200 0.2721E+00 0.1151E+02 110 | 9.330 0.2507E+00 0.1154E+02 111 | 9.459 0.2222E+00 0.1157E+02 112 | 9.589 0.2121E+00 0.1159E+02 113 | 9.718 0.2286E+00 0.1162E+02 114 | 9.848 0.2389E+00 0.1165E+02 115 | 9.977 0.2111E+00 0.1168E+02 116 | 10.107 0.1789E+00 0.1170E+02 117 | 10.236 0.1798E+00 0.1173E+02 118 | 10.366 0.2018E+00 0.1175E+02 119 | 10.495 0.1961E+00 0.1178E+02 120 | 10.625 0.1653E+00 0.1180E+02 121 | 10.754 0.1431E+00 0.1182E+02 122 | 10.884 0.1442E+00 0.1184E+02 123 | 11.013 0.1646E+00 0.1186E+02 124 | 11.143 0.1997E+00 0.1189E+02 125 | 11.272 0.2415E+00 0.1192E+02 126 | 11.402 0.2783E+00 0.1195E+02 127 | 11.531 0.2967E+00 0.1199E+02 128 | 11.661 0.2913E+00 0.1203E+02 129 | 11.790 0.2872E+00 0.1207E+02 130 | 11.920 0.2947E+00 0.1210E+02 131 | 12.049 0.3008E+00 0.1214E+02 132 | 12.179 0.2867E+00 0.1218E+02 133 | 12.308 0.2818E+00 0.1222E+02 134 | 12.438 0.2837E+00 0.1225E+02 135 | 12.567 0.2925E+00 0.1229E+02 136 | 12.697 0.2931E+00 0.1233E+02 137 | 12.826 0.2736E+00 0.1236E+02 138 | 12.956 0.2619E+00 0.1240E+02 139 | 13.085 0.2501E+00 0.1243E+02 140 | 13.215 0.2468E+00 0.1246E+02 141 | 13.344 0.2630E+00 0.1250E+02 142 | 13.474 0.2599E+00 0.1253E+02 143 | 13.603 0.2401E+00 0.1256E+02 144 | 13.733 0.2276E+00 0.1259E+02 145 | 13.862 0.2330E+00 0.1262E+02 146 | 13.992 0.2360E+00 0.1265E+02 147 | 14.121 0.2312E+00 0.1268E+02 148 | 14.251 0.2246E+00 0.1271E+02 149 | 14.380 0.2260E+00 0.1274E+02 150 | 14.510 0.2579E+00 0.1277E+02 151 | 14.639 0.3012E+00 0.1281E+02 152 | 14.769 0.3183E+00 0.1285E+02 153 | 14.898 0.3014E+00 0.1289E+02 154 | 15.028 0.2954E+00 0.1293E+02 155 | 15.157 0.3206E+00 0.1297E+02 156 | 15.287 0.3451E+00 0.1302E+02 157 | 15.416 0.3562E+00 0.1306E+02 158 | 15.546 0.3446E+00 0.1311E+02 159 | 15.675 0.3305E+00 0.1315E+02 160 | 15.805 0.3377E+00 0.1319E+02 161 | 15.934 0.3661E+00 0.1324E+02 162 | 16.064 0.3761E+00 0.1329E+02 163 | 16.193 0.3548E+00 0.1334E+02 164 | 16.323 0.3438E+00 0.1338E+02 165 | 16.452 0.3446E+00 0.1343E+02 166 | 16.582 0.3434E+00 0.1347E+02 167 | 16.711 0.3654E+00 0.1352E+02 168 | 16.841 0.3892E+00 0.1357E+02 169 | 16.970 0.3856E+00 0.1362E+02 170 | 17.100 0.3518E+00 0.1366E+02 171 | 17.229 0.3323E+00 0.1371E+02 172 | 17.359 0.3597E+00 0.1375E+02 173 | 17.488 0.3924E+00 0.1380E+02 174 | 17.618 0.3869E+00 0.1385E+02 175 | 17.747 0.3773E+00 0.1390E+02 176 | 17.877 0.3709E+00 0.1395E+02 177 | 18.006 0.3580E+00 0.1400E+02 178 | 18.136 0.3695E+00 0.1405E+02 179 | 18.265 0.3878E+00 0.1410E+02 180 | 18.395 0.3956E+00 0.1415E+02 181 | 18.524 0.3850E+00 0.1420E+02 182 | 18.654 0.3873E+00 0.1425E+02 183 | 18.783 0.3818E+00 0.1430E+02 184 | 18.913 0.3783E+00 0.1435E+02 185 | 19.042 0.3903E+00 0.1440E+02 186 | 19.172 0.4054E+00 0.1445E+02 187 | 19.301 0.4148E+00 0.1450E+02 188 | 19.431 0.3938E+00 0.1455E+02 189 | 19.560 0.3838E+00 0.1460E+02 190 | 19.690 0.4142E+00 0.1466E+02 191 | 19.819 0.4243E+00 0.1471E+02 192 | 19.949 0.4081E+00 0.1476E+02 193 | 20.078 0.4175E+00 0.1482E+02 194 | 20.208 0.4420E+00 0.1488E+02 195 | 20.337 0.4519E+00 0.1493E+02 196 | 20.467 0.4376E+00 0.1499E+02 197 | 20.596 0.4515E+00 0.1505E+02 198 | 20.726 0.4685E+00 0.1511E+02 199 | 20.855 0.4550E+00 0.1517E+02 200 | 20.985 0.4428E+00 0.1523E+02 201 | 21.114 0.4368E+00 0.1528E+02 202 | 21.244 0.4256E+00 0.1534E+02 203 | 21.373 0.4232E+00 0.1539E+02 204 | 21.503 0.4586E+00 0.1545E+02 205 | 21.632 0.4314E+00 0.1551E+02 206 | 21.762 0.3859E+00 0.1556E+02 207 | 21.891 0.4142E+00 0.1561E+02 208 | 22.021 0.4330E+00 0.1567E+02 209 | 22.150 0.4053E+00 0.1572E+02 210 | 22.280 0.3857E+00 0.1577E+02 211 | 22.409 0.4020E+00 0.1582E+02 212 | 22.539 0.4048E+00 0.1587E+02 213 | 22.668 0.3880E+00 0.1592E+02 214 | 22.798 0.3827E+00 0.1597E+02 215 | 22.927 0.3630E+00 0.1602E+02 216 | 23.057 0.3699E+00 0.1607E+02 217 | 23.186 0.3985E+00 0.1612E+02 218 | 23.316 0.3851E+00 0.1617E+02 219 | 23.445 0.3332E+00 0.1621E+02 220 | 23.575 0.3227E+00 0.1626E+02 221 | 23.704 0.3820E+00 0.1631E+02 222 | 23.834 0.3829E+00 0.1635E+02 223 | 23.963 0.3208E+00 0.1640E+02 224 | 24.093 0.3036E+00 0.1644E+02 225 | 24.222 0.3499E+00 0.1648E+02 226 | 24.352 0.3716E+00 0.1653E+02 227 | 24.481 0.3129E+00 0.1657E+02 228 | 24.611 0.2746E+00 0.1661E+02 229 | 24.740 0.3113E+00 0.1665E+02 230 | 24.870 0.3516E+00 0.1669E+02 231 | 24.999 0.3283E+00 0.1673E+02 232 | 25.129 0.2802E+00 0.1677E+02 233 | 25.258 0.2587E+00 0.1680E+02 234 | 25.388 0.2971E+00 0.1684E+02 235 | 25.517 0.3148E+00 0.1688E+02 236 | 25.647 0.2876E+00 0.1692E+02 237 | 25.776 0.2671E+00 0.1695E+02 238 | 25.906 0.2627E+00 0.1699E+02 239 | 26.035 0.2805E+00 0.1702E+02 240 | 26.165 0.2652E+00 0.1706E+02 241 | 26.294 0.2414E+00 0.1709E+02 242 | 26.424 0.2498E+00 0.1712E+02 243 | 26.553 0.2698E+00 0.1716E+02 244 | 26.683 0.2650E+00 0.1719E+02 245 | 26.812 0.2280E+00 0.1722E+02 246 | 26.942 0.2191E+00 0.1725E+02 247 | 27.071 0.2299E+00 0.1728E+02 248 | 27.201 0.2490E+00 0.1731E+02 249 | 27.330 0.2426E+00 0.1734E+02 250 | 27.460 0.2175E+00 0.1737E+02 251 | 27.589 0.2125E+00 0.1740E+02 252 | 27.719 0.2255E+00 0.1743E+02 253 | 27.848 0.2259E+00 0.1746E+02 254 | 27.978 0.1991E+00 0.1748E+02 255 | 28.107 0.2141E+00 0.1751E+02 256 | 28.237 0.2308E+00 0.1754E+02 257 | 28.366 0.2078E+00 0.1757E+02 258 | 28.496 0.1884E+00 0.1759E+02 259 | 28.625 0.1944E+00 0.1762E+02 260 | 28.755 0.1991E+00 0.1764E+02 261 | 28.884 0.1972E+00 0.1767E+02 262 | 29.014 0.1906E+00 0.1769E+02 263 | 29.143 0.1726E+00 0.1772E+02 264 | 29.273 0.1750E+00 0.1774E+02 265 | 29.402 0.1675E+00 0.1776E+02 266 | 29.532 0.1423E+00 0.1778E+02 267 | 29.661 0.1307E+00 0.1780E+02 268 | 29.791 0.1231E+00 0.1781E+02 269 | 29.920 0.1238E+00 0.1783E+02 270 | 30.050 0.1238E+00 0.1784E+02 271 | 30.179 0.1158E+00 0.1786E+02 272 | 30.309 0.1004E+00 0.1787E+02 273 | 30.438 0.9502E-01 0.1788E+02 274 | 30.568 0.8769E-01 0.1789E+02 275 | 30.697 0.8479E-01 0.1791E+02 276 | 30.827 0.9636E-01 0.1792E+02 277 | 30.956 0.8479E-01 0.1793E+02 278 | 31.086 0.6603E-01 0.1794E+02 279 | 31.215 0.6770E-01 0.1795E+02 280 | 31.345 0.7770E-01 0.1796E+02 281 | 31.474 0.6810E-01 0.1797E+02 282 | 31.604 0.5341E-01 0.1797E+02 283 | 31.733 0.5751E-01 0.1798E+02 284 | 31.863 0.4596E-01 0.1799E+02 285 | 31.992 0.2126E-01 0.1799E+02 286 | 32.122 0.1979E-01 0.1799E+02 287 | 32.251 0.2710E-01 0.1799E+02 288 | 32.381 0.1902E-01 0.1800E+02 289 | 32.510 0.6429E-02 0.1800E+02 290 | 32.640 0.4143E-02 0.1800E+02 291 | 32.769 0.6350E-02 0.1800E+02 292 | 32.899 0.4327E-02 0.1800E+02 293 | 33.028 0.8905E-03 0.1800E+02 294 | 33.158 -0.1986E-03 0.1800E+02 295 | 33.287 -0.9814E-04 0.1800E+02 296 | 33.417 -0.1190E-04 0.1800E+02 297 | 33.546 -0.5531E-06 0.1800E+02 298 | 33.676 -0.1059E-07 0.1800E+02 299 | 33.805 -0.8528E-10 0.1800E+02 300 | 33.935 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0.2035E+01 0.6253E+00 0.1302E+00 0.3857E+00 386 | 5.963 0.1810E-01 0.1130E-01 0.4447E-02 0.5032E-02 0.2935E+00 0.8209E+00 0.1939E+00 0.8914E-01 0.1099E+00 387 | 6.092 0.2098E-01 0.1366E-01 0.5535E-02 0.6280E-02 0.9634E-01 0.3123E-01 0.5737E-01 0.7641E-01 0.4055E-01 388 | 6.222 0.2342E-01 0.1628E-01 0.7051E-02 0.7582E-02 0.8220E-01 -0.4660E-01 0.5893E-01 0.7346E-01 0.4803E-01 389 | 6.351 0.2540E-01 0.1890E-01 0.8651E-02 0.8959E-02 0.8430E-01 0.1400E-02 0.5854E-01 0.6973E-01 0.4897E-01 390 | 6.481 0.2680E-01 0.2130E-01 0.1007E-01 0.1024E-01 0.7833E-01 0.1285E-01 0.5242E-01 0.6393E-01 0.4508E-01 391 | 6.610 0.2825E-01 0.2327E-01 0.1133E-01 0.1119E-01 0.7041E-01 0.1342E-01 0.4694E-01 0.6158E-01 0.4248E-01 392 | 6.740 0.2869E-01 0.2515E-01 0.1174E-01 0.1171E-01 0.6632E-01 0.1269E-01 0.4256E-01 0.5379E-01 0.3833E-01 393 | 6.869 0.3003E-01 0.2653E-01 0.1302E-01 0.1254E-01 0.5957E-01 0.1202E-01 0.3891E-01 0.5391E-01 0.3699E-01 394 | 6.999 0.3021E-01 0.2794E-01 0.1359E-01 0.1276E-01 0.5434E-01 0.1154E-01 0.3601E-01 0.5091E-01 0.3467E-01 395 | 7.128 0.2938E-01 0.2989E-01 0.1319E-01 0.1302E-01 0.5330E-01 0.1097E-01 0.3251E-01 0.3989E-01 0.3059E-01 396 | 7.258 0.3215E-01 0.3088E-01 0.1561E-01 0.1439E-01 0.4711E-01 0.1032E-01 0.3165E-01 0.4885E-01 0.3249E-01 397 | 7.387 0.3048E-01 0.3146E-01 0.1514E-01 0.1342E-01 0.4304E-01 0.9831E-02 0.2918E-01 0.4251E-01 0.2868E-01 398 | 7.517 0.2829E-01 0.3394E-01 0.1365E-01 0.1336E-01 0.4419E-01 0.9288E-02 0.2599E-01 0.2937E-01 0.2495E-01 399 | 7.646 0.3234E-01 0.3541E-01 0.1667E-01 0.1560E-01 0.4066E-01 0.8873E-02 0.2623E-01 0.4017E-01 0.2827E-01 400 | 7.776 0.3147E-01 0.3472E-01 0.1726E-01 0.1452E-01 0.3506E-01 0.8428E-02 0.2507E-01 0.4030E-01 0.2575E-01 401 | 7.905 0.2651E-01 0.3679E-01 0.1432E-01 0.1284E-01 0.3547E-01 0.7979E-02 0.2184E-01 0.2447E-01 0.2060E-01 402 | 8.035 0.2875E-01 0.3947E-01 0.1493E-01 0.1472E-01 0.3639E-01 0.7515E-02 0.2094E-01 0.2616E-01 0.2236E-01 403 | 8.164 0.3229E-01 0.4004E-01 0.1842E-01 0.1640E-01 0.3267E-01 0.7243E-02 0.2180E-01 0.3618E-01 0.2422E-01 404 | 8.294 0.2786E-01 0.3967E-01 0.1721E-01 0.1377E-01 0.2853E-01 0.6950E-02 0.1987E-01 0.2881E-01 0.1967E-01 405 | 8.423 0.2373E-01 0.4124E-01 0.1404E-01 0.1202E-01 0.2847E-01 0.6578E-02 0.1703E-01 0.1846E-01 0.1653E-01 406 | 8.553 0.2712E-01 0.4537E-01 0.1586E-01 0.1513E-01 0.3031E-01 0.6258E-02 0.1740E-01 0.2294E-01 0.1915E-01 407 | 8.682 0.2983E-01 0.4752E-01 0.1845E-01 0.1635E-01 0.2839E-01 0.5967E-02 0.1789E-01 0.2914E-01 0.1999E-01 408 | 8.812 0.2513E-01 0.4845E-01 0.1659E-01 0.1300E-01 0.2479E-01 0.5838E-02 0.1588E-01 0.2269E-01 0.1599E-01 409 | 8.941 0.2071E-01 0.5078E-01 0.1454E-01 0.1129E-01 0.2378E-01 0.5704E-02 0.1410E-01 0.1581E-01 0.1338E-01 410 | 9.071 0.2245E-01 0.5430E-01 0.1534E-01 0.1358E-01 0.2534E-01 0.5424E-02 0.1379E-01 0.1780E-01 0.1484E-01 411 | 9.200 0.2583E-01 0.5401E-01 0.1709E-01 0.1550E-01 0.2575E-01 0.5191E-02 0.1406E-01 0.2251E-01 0.1604E-01 412 | 9.330 0.2306E-01 0.5152E-01 0.1636E-01 0.1346E-01 0.2399E-01 0.5038E-02 0.1339E-01 0.1950E-01 0.1367E-01 413 | 9.459 0.1804E-01 0.5149E-01 0.1438E-01 0.1062E-01 0.2192E-01 0.4924E-02 0.1164E-01 0.1394E-01 0.1097E-01 414 | 9.589 0.1677E-01 0.5017E-01 0.1366E-01 0.1036E-01 0.2072E-01 0.4901E-02 0.1043E-01 0.1272E-01 0.1036E-01 415 | 9.718 0.1946E-01 0.4835E-01 0.1579E-01 0.1350E-01 0.2128E-01 0.4464E-02 0.1095E-01 0.1652E-01 0.1184E-01 416 | 9.848 0.2058E-01 0.5148E-01 0.1605E-01 0.1396E-01 0.2273E-01 0.4268E-02 0.1100E-01 0.1725E-01 0.1190E-01 417 | 9.977 0.1686E-01 0.5146E-01 0.1308E-01 0.1038E-01 0.2145E-01 0.4271E-02 0.9377E-02 0.1248E-01 0.9322E-02 418 | 10.107 0.1280E-01 0.4421E-01 0.1222E-01 0.8687E-02 0.1785E-01 0.3996E-02 0.8373E-02 0.9733E-02 0.7573E-02 419 | 10.236 0.1251E-01 0.4268E-01 0.1351E-01 0.9587E-02 0.1679E-01 0.3957E-02 0.8193E-02 0.1079E-01 0.7721E-02 420 | 10.366 0.1508E-01 0.4737E-01 0.1466E-01 0.1145E-01 0.1868E-01 0.3695E-02 0.8054E-02 0.1333E-01 0.8582E-02 421 | 10.495 0.1490E-01 0.4645E-01 0.1374E-01 0.1119E-01 0.1879E-01 0.3365E-02 0.7714E-02 0.1259E-01 0.8045E-02 422 | 10.625 0.1146E-01 0.4099E-01 0.1153E-01 0.8798E-02 0.1643E-01 0.3382E-02 0.6988E-02 0.9144E-02 0.6350E-02 423 | 10.754 0.8349E-02 0.3827E-01 0.9977E-02 0.6901E-02 0.1464E-01 0.3034E-02 0.5868E-02 0.6902E-02 0.5132E-02 424 | 10.884 0.6883E-02 0.4023E-01 0.1052E-01 0.6950E-02 0.1470E-01 0.2494E-02 0.5443E-02 0.6959E-02 0.4997E-02 425 | 11.013 0.1198E-01 0.3992E-01 0.1281E-01 0.8716E-02 0.1555E-01 0.3640E-02 0.5733E-02 0.1042E-01 0.5456E-02 426 | 11.143 0.3190E-01 0.3472E-01 0.1268E-01 0.9044E-02 0.1949E-01 0.9160E-02 0.5420E-02 0.1650E-01 0.5087E-02 427 | 11.272 0.5744E-01 0.3324E-01 0.9749E-02 0.6922E-02 0.2664E-01 0.1637E-01 0.4297E-02 0.2144E-01 0.3855E-02 428 | 11.402 0.7176E-01 0.3736E-01 0.9880E-02 0.6139E-02 0.3171E-01 0.1978E-01 0.3949E-02 0.2456E-01 0.3266E-02 429 | 11.531 0.7572E-01 0.4017E-01 0.1225E-01 0.6682E-02 0.3244E-01 0.2025E-01 0.3906E-02 0.2636E-01 0.3091E-02 430 | 11.661 0.7687E-01 0.3451E-01 0.1454E-01 0.7508E-02 0.2916E-01 0.1978E-01 0.3428E-02 0.2772E-01 0.2861E-02 431 | 11.790 0.7725E-01 0.3049E-01 0.1614E-01 0.8585E-02 0.2708E-01 0.1876E-01 0.3247E-02 0.2830E-01 0.2802E-02 432 | 11.920 0.7688E-01 0.3541E-01 0.1584E-01 0.8847E-02 0.2862E-01 0.1805E-01 0.3285E-02 0.2713E-01 0.2665E-02 433 | 12.049 0.7517E-01 0.4212E-01 0.1507E-01 0.8545E-02 0.3050E-01 0.1747E-01 0.3057E-02 0.2547E-01 0.2438E-02 434 | 12.179 0.7251E-01 0.3872E-01 0.1585E-01 0.8173E-02 0.2772E-01 0.1680E-01 0.2479E-02 0.2484E-01 0.1973E-02 435 | 12.308 0.7119E-01 0.3426E-01 0.1910E-01 0.8925E-02 0.2453E-01 0.1657E-01 0.2433E-02 0.2602E-01 0.1698E-02 436 | 12.438 0.6717E-01 0.3616E-01 0.2111E-01 0.9924E-02 0.2398E-01 0.1595E-01 0.2671E-02 0.2567E-01 0.1893E-02 437 | 12.567 0.6382E-01 0.4104E-01 0.2219E-01 0.1128E-01 0.2532E-01 0.1511E-01 0.2898E-02 0.2498E-01 0.2476E-02 438 | 12.697 0.6022E-01 0.4282E-01 0.2296E-01 0.1250E-01 0.2551E-01 0.1396E-01 0.3076E-02 0.2440E-01 0.2729E-02 439 | 12.826 0.5629E-01 0.3719E-01 0.2341E-01 0.1246E-01 0.2225E-01 0.1341E-01 0.2961E-02 0.2351E-01 0.2427E-02 440 | 12.956 0.5350E-01 0.3541E-01 0.2323E-01 0.1178E-01 0.2075E-01 0.1336E-01 0.2785E-02 0.2235E-01 0.2136E-02 441 | 13.085 0.4970E-01 0.3447E-01 0.2265E-01 0.1138E-01 0.2016E-01 0.1247E-01 0.2764E-02 0.2088E-01 0.1956E-02 442 | 13.215 0.4580E-01 0.3349E-01 0.2473E-01 0.1218E-01 0.1926E-01 0.1162E-01 0.2968E-02 0.2082E-01 0.2158E-02 443 | 13.344 0.4558E-01 0.3369E-01 0.2996E-01 0.1428E-01 0.1872E-01 0.1180E-01 0.3330E-02 0.2312E-01 0.2697E-02 444 | 13.474 0.4461E-01 0.3208E-01 0.3008E-01 0.1522E-01 0.1778E-01 0.1168E-01 0.3288E-02 0.2300E-01 0.2735E-02 445 | 13.603 0.4175E-01 0.2977E-01 0.2656E-01 0.1465E-01 0.1674E-01 0.1094E-01 0.3060E-02 0.2064E-01 0.2379E-02 446 | 13.733 0.3949E-01 0.2769E-01 0.2588E-01 0.1378E-01 0.1562E-01 0.1061E-01 0.2927E-02 0.1956E-01 0.2052E-02 447 | 13.862 0.3810E-01 0.2862E-01 0.2931E-01 0.1323E-01 0.1554E-01 0.1084E-01 0.3010E-02 0.2037E-01 0.1902E-02 448 | 13.992 0.3629E-01 0.2681E-01 0.3320E-01 0.1399E-01 0.1466E-01 0.1053E-01 0.3057E-02 0.2158E-01 0.2167E-02 449 | 14.121 0.3419E-01 0.2514E-01 0.3237E-01 0.1581E-01 0.1391E-01 0.9952E-02 0.3051E-02 0.2100E-01 0.2665E-02 450 | 14.251 0.3313E-01 0.2445E-01 0.3012E-01 0.1669E-01 0.1344E-01 0.9879E-02 0.3004E-02 0.1998E-01 0.2401E-02 451 | 14.380 0.3505E-01 0.2377E-01 0.2979E-01 0.1615E-01 0.1299E-01 0.9975E-02 0.3409E-02 0.1954E-01 0.3485E-02 452 | 14.510 0.4513E-01 0.2465E-01 0.3193E-01 0.1587E-01 0.1314E-01 0.9784E-02 0.5888E-02 0.1981E-01 0.1042E-01 453 | 14.639 0.5864E-01 0.2304E-01 0.3524E-01 0.1704E-01 0.1227E-01 0.9380E-02 0.9700E-02 0.2043E-01 0.2087E-01 454 | 14.769 0.6313E-01 0.2198E-01 0.3540E-01 0.1859E-01 0.1146E-01 0.9238E-02 0.1188E-01 0.1975E-01 0.2630E-01 455 | 14.898 0.5768E-01 0.2392E-01 0.3044E-01 0.1910E-01 0.1181E-01 0.9328E-02 0.1125E-01 0.1736E-01 0.2427E-01 456 | 15.028 0.5843E-01 0.2461E-01 0.2798E-01 0.1926E-01 0.1171E-01 0.9207E-02 0.1047E-01 0.1672E-01 0.2237E-01 457 | 15.157 0.7022E-01 0.2356E-01 0.3189E-01 0.1980E-01 0.1101E-01 0.8955E-02 0.1059E-01 0.1928E-01 0.2304E-01 458 | 15.287 0.8068E-01 0.2218E-01 0.3623E-01 0.2019E-01 0.1022E-01 0.8705E-02 0.1096E-01 0.2151E-01 0.2446E-01 459 | 15.416 0.8321E-01 0.2463E-01 0.3601E-01 0.2023E-01 0.1071E-01 0.8733E-02 0.1162E-01 0.2094E-01 0.2605E-01 460 | 15.546 0.7861E-01 0.2759E-01 0.3088E-01 0.1990E-01 0.1127E-01 0.8822E-02 0.1197E-01 0.1797E-01 0.2631E-01 461 | 15.675 0.7389E-01 0.2589E-01 0.2805E-01 0.2123E-01 0.1035E-01 0.8755E-02 0.1229E-01 0.1640E-01 0.2570E-01 462 | 15.805 0.7391E-01 0.2518E-01 0.2998E-01 0.2402E-01 0.9787E-02 0.8338E-02 0.1243E-01 0.1748E-01 0.2516E-01 463 | 15.934 0.7763E-01 0.2798E-01 0.3466E-01 0.2697E-01 0.1031E-01 0.8245E-02 0.1290E-01 0.1979E-01 0.2586E-01 464 | 16.064 0.7730E-01 0.2940E-01 0.3822E-01 0.2728E-01 0.1057E-01 0.8451E-02 0.1273E-01 0.2090E-01 0.2548E-01 465 | 16.193 0.7125E-01 0.2912E-01 0.3707E-01 0.2499E-01 0.1049E-01 0.8566E-02 0.1172E-01 0.1973E-01 0.2281E-01 466 | 16.323 0.7179E-01 0.2994E-01 0.3118E-01 0.2408E-01 0.1032E-01 0.8354E-02 0.1295E-01 0.1692E-01 0.2264E-01 467 | 16.452 0.7494E-01 0.3076E-01 0.2684E-01 0.2467E-01 0.1005E-01 0.8006E-02 0.1425E-01 0.1494E-01 0.2389E-01 468 | 16.582 0.7013E-01 0.3086E-01 0.2949E-01 0.2625E-01 0.1005E-01 0.8059E-02 0.1271E-01 0.1593E-01 0.2287E-01 469 | 16.711 0.7076E-01 0.3124E-01 0.3712E-01 0.2990E-01 0.1025E-01 0.8397E-02 0.1196E-01 0.1917E-01 0.2121E-01 470 | 16.841 0.7593E-01 0.3313E-01 0.4083E-01 0.3154E-01 0.1030E-01 0.8287E-02 0.1346E-01 0.2038E-01 0.2150E-01 471 | 16.970 0.7389E-01 0.3521E-01 0.3795E-01 0.3024E-01 0.1049E-01 0.8055E-02 0.1462E-01 0.1877E-01 0.2306E-01 472 | 17.100 0.6623E-01 0.3344E-01 0.3214E-01 0.2817E-01 0.1021E-01 0.7960E-02 0.1394E-01 0.1609E-01 0.2126E-01 473 | 17.229 0.6356E-01 0.3096E-01 0.2978E-01 0.2805E-01 0.9638E-02 0.8039E-02 0.1335E-01 0.1491E-01 0.1817E-01 474 | 17.359 0.6833E-01 0.3460E-01 0.3296E-01 0.3012E-01 0.1011E-01 0.8384E-02 0.1400E-01 0.1600E-01 0.1948E-01 475 | 17.488 0.6965E-01 0.3817E-01 0.3898E-01 0.3358E-01 0.1072E-01 0.8269E-02 0.1479E-01 0.1813E-01 0.2179E-01 476 | 17.618 0.6369E-01 0.3526E-01 0.4270E-01 0.3534E-01 0.1008E-01 0.7680E-02 0.1463E-01 0.1921E-01 0.2053E-01 477 | 17.747 0.6286E-01 0.3432E-01 0.4096E-01 0.3524E-01 0.1005E-01 0.8004E-02 0.1423E-01 0.1840E-01 0.1862E-01 478 | 17.877 0.6515E-01 0.3674E-01 0.3565E-01 0.3404E-01 0.1049E-01 0.8345E-02 0.1406E-01 0.1626E-01 0.1825E-01 479 | 18.006 0.6047E-01 0.3763E-01 0.3338E-01 0.3150E-01 0.1034E-01 0.8249E-02 0.1443E-01 0.1506E-01 0.1902E-01 480 | 18.136 0.5858E-01 0.3752E-01 0.3716E-01 0.3265E-01 0.1023E-01 0.8211E-02 0.1576E-01 0.1605E-01 0.1998E-01 481 | 18.265 0.6012E-01 0.3605E-01 0.4268E-01 0.3841E-01 0.1006E-01 0.7945E-02 0.1551E-01 0.1770E-01 0.1850E-01 482 | 18.395 0.5923E-01 0.3490E-01 0.4726E-01 0.4174E-01 0.9716E-02 0.7879E-02 0.1498E-01 0.1892E-01 0.1694E-01 483 | 18.524 0.5657E-01 0.3674E-01 0.4505E-01 0.3814E-01 0.1006E-01 0.8242E-02 0.1483E-01 0.1792E-01 0.1723E-01 484 | 18.654 0.5768E-01 0.4165E-01 0.3971E-01 0.3619E-01 0.1116E-01 0.8732E-02 0.1530E-01 0.1615E-01 0.1928E-01 485 | 18.783 0.5552E-01 0.3998E-01 0.3841E-01 0.3789E-01 0.1065E-01 0.8300E-02 0.1581E-01 0.1573E-01 0.1901E-01 486 | 18.913 0.5185E-01 0.3582E-01 0.4274E-01 0.4062E-01 0.9622E-02 0.7809E-02 0.1597E-01 0.1671E-01 0.1720E-01 487 | 19.042 0.5225E-01 0.3617E-01 0.4779E-01 0.4278E-01 0.9697E-02 0.7901E-02 0.1520E-01 0.1737E-01 0.1651E-01 488 | 19.172 0.5317E-01 0.3922E-01 0.5015E-01 0.4319E-01 0.1056E-01 0.8659E-02 0.1471E-01 0.1787E-01 0.1724E-01 489 | 19.301 0.5272E-01 0.4175E-01 0.4925E-01 0.4313E-01 0.1122E-01 0.9105E-02 0.1660E-01 0.1756E-01 0.1861E-01 490 | 19.431 0.4959E-01 0.3881E-01 0.4563E-01 0.4358E-01 0.1042E-01 0.8145E-02 0.1700E-01 0.1598E-01 0.1733E-01 491 | 19.560 0.4707E-01 0.3570E-01 0.4677E-01 0.4473E-01 0.9514E-02 0.7654E-02 0.1612E-01 0.1592E-01 0.1610E-01 492 | 19.690 0.4800E-01 0.3650E-01 0.5542E-01 0.4817E-01 0.1040E-01 0.8727E-02 0.1689E-01 0.1793E-01 0.1566E-01 493 | 19.819 0.4786E-01 0.3992E-01 0.5558E-01 0.4897E-01 0.1109E-01 0.9058E-02 0.1703E-01 0.1750E-01 0.1657E-01 494 | 19.949 0.4510E-01 0.4074E-01 0.5091E-01 0.4912E-01 0.1045E-01 0.8503E-02 0.1566E-01 0.1568E-01 0.1730E-01 495 | 20.078 0.4471E-01 0.3804E-01 0.5631E-01 0.5159E-01 0.1004E-01 0.8465E-02 0.1685E-01 0.1657E-01 0.1634E-01 496 | 20.208 0.4491E-01 0.3813E-01 0.6157E-01 0.5618E-01 0.1053E-01 0.8696E-02 0.1890E-01 0.1738E-01 0.1626E-01 497 | 20.337 0.4282E-01 0.3980E-01 0.6275E-01 0.6170E-01 0.1102E-01 0.8957E-02 0.1736E-01 0.1692E-01 0.1638E-01 498 | 20.467 0.3923E-01 0.3771E-01 0.6422E-01 0.6205E-01 0.1053E-01 0.8796E-02 0.1556E-01 0.1558E-01 0.1527E-01 499 | 20.596 0.3967E-01 0.3726E-01 0.6928E-01 0.6315E-01 0.1064E-01 0.8850E-02 0.1790E-01 0.1537E-01 0.1543E-01 500 | 20.726 0.4070E-01 0.4012E-01 0.7079E-01 0.6343E-01 0.1106E-01 0.9292E-02 0.1888E-01 0.1614E-01 0.1693E-01 501 | 20.855 0.3865E-01 0.4054E-01 0.6750E-01 0.6092E-01 0.1099E-01 0.9490E-02 0.1728E-01 0.1615E-01 0.1684E-01 502 | 20.985 0.3699E-01 0.3550E-01 0.6969E-01 0.5976E-01 0.1072E-01 0.9293E-02 0.1852E-01 0.1611E-01 0.1436E-01 503 | 21.114 0.3509E-01 0.3324E-01 0.7067E-01 0.5988E-01 0.1050E-01 0.8727E-02 0.1995E-01 0.1510E-01 0.1405E-01 504 | 21.244 0.3203E-01 0.3653E-01 0.6583E-01 0.5761E-01 0.1098E-01 0.9189E-02 0.1770E-01 0.1407E-01 0.1563E-01 505 | 21.373 0.3326E-01 0.4171E-01 0.6154E-01 0.5251E-01 0.1184E-01 0.1026E-01 0.1680E-01 0.1413E-01 0.1613E-01 506 | 21.503 0.3681E-01 0.4182E-01 0.7036E-01 0.5755E-01 0.1192E-01 0.1029E-01 0.2027E-01 0.1544E-01 0.1584E-01 507 | 21.632 0.3236E-01 0.3508E-01 0.6931E-01 0.5705E-01 0.1062E-01 0.9054E-02 0.1994E-01 0.1481E-01 0.1461E-01 508 | 21.762 0.2706E-01 0.3391E-01 0.5892E-01 0.4956E-01 0.1035E-01 0.8790E-02 0.1736E-01 0.1321E-01 0.1477E-01 509 | 21.891 0.2892E-01 0.3753E-01 0.6421E-01 0.5207E-01 0.1129E-01 0.9935E-02 0.1886E-01 0.1355E-01 0.1514E-01 510 | 22.021 0.3044E-01 0.3896E-01 0.6792E-01 0.5350E-01 0.1191E-01 0.1074E-01 0.1989E-01 0.1448E-01 0.1508E-01 511 | 22.150 0.2837E-01 0.3804E-01 0.6115E-01 0.4835E-01 0.1137E-01 0.1012E-01 0.1832E-01 0.1392E-01 0.1570E-01 512 | 22.280 0.2632E-01 0.3333E-01 0.6221E-01 0.4761E-01 0.9931E-02 0.8948E-02 0.1828E-01 0.1281E-01 0.1453E-01 513 | 22.409 0.2660E-01 0.3453E-01 0.6557E-01 0.4981E-01 0.1070E-01 0.9426E-02 0.2005E-01 0.1264E-01 0.1419E-01 514 | 22.539 0.2629E-01 0.3800E-01 0.6170E-01 0.4697E-01 0.1207E-01 0.1054E-01 0.2001E-01 0.1300E-01 0.1511E-01 515 | 22.668 0.2362E-01 0.3386E-01 0.6116E-01 0.4522E-01 0.1150E-01 0.1047E-01 0.1925E-01 0.1342E-01 0.1434E-01 516 | 22.798 0.2250E-01 0.3027E-01 0.6492E-01 0.4626E-01 0.1020E-01 0.9705E-02 0.1999E-01 0.1278E-01 0.1379E-01 517 | 22.927 0.2270E-01 0.3065E-01 0.6090E-01 0.4260E-01 0.9382E-02 0.9129E-02 0.1874E-01 0.1159E-01 0.1361E-01 518 | 23.057 0.2369E-01 0.3758E-01 0.5469E-01 0.4056E-01 0.1087E-01 0.9828E-02 0.1791E-01 0.1184E-01 0.1503E-01 519 | 23.186 0.2287E-01 0.3882E-01 0.5989E-01 0.4494E-01 0.1242E-01 0.1079E-01 0.2032E-01 0.1261E-01 0.1525E-01 520 | 23.316 0.2012E-01 0.3213E-01 0.6370E-01 0.4540E-01 0.1129E-01 0.1025E-01 0.2128E-01 0.1198E-01 0.1388E-01 521 | 23.445 0.1843E-01 0.3042E-01 0.5359E-01 0.3643E-01 0.9303E-02 0.8950E-02 0.1812E-01 0.1024E-01 0.1362E-01 522 | 23.575 0.1814E-01 0.3424E-01 0.4629E-01 0.3382E-01 0.1010E-01 0.9042E-02 0.1625E-01 0.9767E-02 0.1435E-01 523 | 23.704 0.2038E-01 0.3791E-01 0.5657E-01 0.4212E-01 0.1205E-01 0.1058E-01 0.1954E-01 0.1183E-01 0.1577E-01 524 | 23.834 0.1976E-01 0.3264E-01 0.6339E-01 0.4337E-01 0.1136E-01 0.1082E-01 0.2062E-01 0.1217E-01 0.1378E-01 525 | 23.963 0.1611E-01 0.2753E-01 0.5367E-01 0.3440E-01 0.9140E-02 0.9014E-02 0.1828E-01 0.9773E-02 0.1248E-01 526 | 24.093 0.1522E-01 0.2973E-01 0.4748E-01 0.2913E-01 0.7991E-02 0.8126E-02 0.1768E-01 0.9143E-02 0.1433E-01 527 | 24.222 0.1686E-01 0.3262E-01 0.5469E-01 0.3521E-01 0.1026E-01 0.1006E-01 0.1968E-01 0.1125E-01 0.1485E-01 528 | 24.352 0.1686E-01 0.3089E-01 0.6033E-01 0.4075E-01 0.1201E-01 0.1126E-01 0.2058E-01 0.1188E-01 0.1378E-01 529 | 24.481 0.1440E-01 0.2504E-01 0.5263E-01 0.3381E-01 0.9300E-02 0.9004E-02 0.1818E-01 0.9705E-02 0.1209E-01 530 | 24.611 0.1293E-01 0.2387E-01 0.4553E-01 0.2763E-01 0.7741E-02 0.7464E-02 0.1668E-01 0.8033E-02 0.1160E-01 531 | 24.740 0.1377E-01 0.3114E-01 0.4804E-01 0.2886E-01 0.9323E-02 0.8960E-02 0.1848E-01 0.8646E-02 0.1404E-01 532 | 24.870 0.1443E-01 0.3466E-01 0.5404E-01 0.3296E-01 0.1077E-01 0.1060E-01 0.2062E-01 0.1009E-01 0.1534E-01 533 | 24.999 0.1338E-01 0.3027E-01 0.5104E-01 0.3293E-01 0.1041E-01 0.9998E-02 0.1871E-01 0.9705E-02 0.1385E-01 534 | 25.129 0.1168E-01 0.2566E-01 0.4337E-01 0.2813E-01 0.8586E-02 0.8217E-02 0.1617E-01 0.8356E-02 0.1262E-01 535 | 25.258 0.1030E-01 0.2329E-01 0.4020E-01 0.2527E-01 0.7432E-02 0.7085E-02 0.1595E-01 0.7734E-02 0.1210E-01 536 | 25.388 0.1108E-01 0.2685E-01 0.4644E-01 0.2813E-01 0.9159E-02 0.8651E-02 0.1834E-01 0.8556E-02 0.1286E-01 537 | 25.517 0.1143E-01 0.2954E-01 0.4969E-01 0.2793E-01 0.9743E-02 0.1007E-01 0.1865E-01 0.9024E-02 0.1354E-01 538 | 25.647 0.1043E-01 0.2821E-01 0.4460E-01 0.2466E-01 0.8052E-02 0.8658E-02 0.1705E-01 0.7789E-02 0.1435E-01 539 | 25.776 0.9663E-02 0.2511E-01 0.4112E-01 0.2444E-01 0.7729E-02 0.7285E-02 0.1656E-01 0.6828E-02 0.1359E-01 540 | 25.906 0.8828E-02 0.2163E-01 0.4160E-01 0.2443E-01 0.8503E-02 0.7687E-02 0.1691E-01 0.7610E-02 0.1117E-01 541 | 26.035 0.8998E-02 0.2175E-01 0.4548E-01 0.2497E-01 0.8757E-02 0.8595E-02 0.1783E-01 0.8878E-02 0.1148E-01 542 | 26.165 0.8153E-02 0.2114E-01 0.4230E-01 0.2361E-01 0.7855E-02 0.7944E-02 0.1635E-01 0.7773E-02 0.1274E-01 543 | 26.294 0.7425E-02 0.2120E-01 0.3892E-01 0.1967E-01 0.6214E-02 0.7032E-02 0.1528E-01 0.6312E-02 0.1280E-01 544 | 26.424 0.7565E-02 0.2179E-01 0.4150E-01 0.1924E-01 0.5947E-02 0.7038E-02 0.1657E-01 0.6616E-02 0.1257E-01 545 | 26.553 0.7504E-02 0.2244E-01 0.4169E-01 0.2181E-01 0.7820E-02 0.7778E-02 0.1722E-01 0.8334E-02 0.1225E-01 546 | 26.683 0.7166E-02 0.2360E-01 0.3772E-01 0.2146E-01 0.8169E-02 0.7863E-02 0.1570E-01 0.8813E-02 0.1263E-01 547 | 26.812 0.6018E-02 0.1984E-01 0.3227E-01 0.1966E-01 0.6841E-02 0.6668E-02 0.1345E-01 0.7294E-02 0.1190E-01 548 | 26.942 0.5460E-02 0.1749E-01 0.3208E-01 0.1861E-01 0.5971E-02 0.5676E-02 0.1432E-01 0.6403E-02 0.1228E-01 549 | 27.071 0.5307E-02 0.1797E-01 0.3550E-01 0.1665E-01 0.5862E-02 0.6108E-02 0.1531E-01 0.7530E-02 0.1134E-01 550 | 27.201 0.5625E-02 0.2076E-01 0.3758E-01 0.1545E-01 0.6446E-02 0.7162E-02 0.1513E-01 0.9159E-02 0.1115E-01 551 | 27.330 0.5448E-02 0.2030E-01 0.3439E-01 0.1611E-01 0.6417E-02 0.6806E-02 0.1359E-01 0.8927E-02 0.1245E-01 552 | 27.460 0.4603E-02 0.1466E-01 0.3178E-01 0.1734E-01 0.5722E-02 0.5839E-02 0.1323E-01 0.8611E-02 0.1120E-01 553 | 27.589 0.4297E-02 0.1182E-01 0.3227E-01 0.1697E-01 0.5324E-02 0.5330E-02 0.1387E-01 0.9478E-02 0.9758E-02 554 | 27.719 0.4262E-02 0.1226E-01 0.3331E-01 0.1587E-01 0.5550E-02 0.5377E-02 0.1368E-01 0.9772E-02 0.1018E-01 555 | 27.848 0.4179E-02 0.1375E-01 0.3269E-01 0.1280E-01 0.5023E-02 0.5631E-02 0.1280E-01 0.9013E-02 0.1083E-01 556 | 27.978 0.3694E-02 0.1172E-01 0.2979E-01 0.1059E-01 0.4008E-02 0.5177E-02 0.1137E-01 0.8929E-02 0.8991E-02 557 | 28.107 0.3757E-02 0.1115E-01 0.3152E-01 0.1380E-01 0.4451E-02 0.5225E-02 0.1290E-01 0.1012E-01 0.8865E-02 558 | 28.237 0.3646E-02 0.1288E-01 0.3034E-01 0.1619E-01 0.5242E-02 0.5454E-02 0.1212E-01 0.1022E-01 0.9869E-02 559 | 28.366 0.3307E-02 0.1101E-01 0.2544E-01 0.1447E-01 0.4746E-02 0.4556E-02 0.1024E-01 0.8974E-02 0.9091E-02 560 | 28.496 0.3281E-02 0.9584E-02 0.2335E-01 0.1185E-01 0.3892E-02 0.3820E-02 0.9376E-02 0.8911E-02 0.7534E-02 561 | 28.625 0.3124E-02 0.1059E-01 0.2448E-01 0.1114E-01 0.3612E-02 0.4479E-02 0.9056E-02 0.1031E-01 0.6998E-02 562 | 28.755 0.2888E-02 0.9592E-02 0.2672E-01 0.1330E-01 0.3325E-02 0.4725E-02 0.1022E-01 0.1004E-01 0.6791E-02 563 | 28.884 0.2713E-02 0.8875E-02 0.2679E-01 0.1594E-01 0.3639E-02 0.4305E-02 0.9639E-02 0.8453E-02 0.6253E-02 564 | 29.014 0.2603E-02 0.1043E-01 0.2350E-01 0.1533E-01 0.3796E-02 0.3654E-02 0.8225E-02 0.7525E-02 0.6254E-02 565 | 29.143 0.2253E-02 0.9764E-02 0.1848E-01 0.1336E-01 0.3804E-02 0.3578E-02 0.5835E-02 0.8337E-02 0.5295E-02 566 | 29.273 0.2353E-02 0.7917E-02 0.1983E-01 0.1209E-01 0.3953E-02 0.3897E-02 0.7205E-02 0.8938E-02 0.4353E-02 567 | 29.402 0.2256E-02 0.6710E-02 0.2102E-01 0.1075E-01 0.3395E-02 0.3565E-02 0.8899E-02 0.7780E-02 0.3880E-02 568 | 29.532 0.1676E-02 0.5582E-02 0.1660E-01 0.9666E-02 0.2900E-02 0.3011E-02 0.7286E-02 0.6261E-02 0.3804E-02 569 | 29.661 0.1499E-02 0.5233E-02 0.1346E-01 0.8769E-02 0.3027E-02 0.2837E-02 0.5490E-02 0.6042E-02 0.3697E-02 570 | 29.791 0.1476E-02 0.4707E-02 0.1306E-01 0.7258E-02 0.2753E-02 0.2801E-02 0.4915E-02 0.6219E-02 0.2682E-02 571 | 29.920 0.1587E-02 0.4263E-02 0.1441E-01 0.7180E-02 0.2783E-02 0.2790E-02 0.6519E-02 0.5646E-02 0.1858E-02 572 | 30.050 0.1481E-02 0.4562E-02 0.1357E-01 0.8810E-02 0.3321E-02 0.3124E-02 0.5819E-02 0.5170E-02 0.2259E-02 573 | 30.179 0.1253E-02 0.4376E-02 0.1205E-01 0.8738E-02 0.3054E-02 0.3044E-02 0.4577E-02 0.5006E-02 0.2568E-02 574 | 30.309 0.1068E-02 0.3785E-02 0.1064E-01 0.6153E-02 0.2158E-02 0.2485E-02 0.4028E-02 0.4844E-02 0.1621E-02 575 | 30.438 0.9789E-03 0.3446E-02 0.1084E-01 0.5030E-02 0.2008E-02 0.2360E-02 0.4463E-02 0.4084E-02 0.8236E-03 576 | 30.568 0.8581E-03 0.3141E-02 0.1012E-01 0.4919E-02 0.2040E-02 0.2262E-02 0.4323E-02 0.3081E-02 0.9262E-03 577 | 30.697 0.7290E-03 0.3475E-02 0.9198E-02 0.5288E-02 0.2226E-02 0.2526E-02 0.3240E-02 0.3186E-02 0.1067E-02 578 | 30.827 0.7726E-03 0.4312E-02 0.1059E-01 0.6324E-02 0.2437E-02 0.2914E-02 0.3095E-02 0.3881E-02 0.1079E-02 579 | 30.956 0.6507E-03 0.4059E-02 0.9706E-02 0.5143E-02 0.2001E-02 0.2434E-02 0.2760E-02 0.3230E-02 0.7229E-03 580 | 31.086 0.4759E-03 0.3939E-02 0.7012E-02 0.3315E-02 0.1755E-02 0.1633E-02 0.3163E-02 0.1954E-02 0.2986E-03 581 | 31.215 0.4255E-03 0.5917E-02 0.5396E-02 0.2865E-02 0.2026E-02 0.1538E-02 0.3109E-02 0.1508E-02 0.2991E-03 582 | 31.345 0.3712E-03 0.9037E-02 0.5020E-02 0.3229E-02 0.2380E-02 0.2137E-02 0.2119E-02 0.1456E-02 0.3806E-03 583 | 31.474 0.2689E-03 0.9272E-02 0.4307E-02 0.2866E-02 0.1760E-02 0.1920E-02 0.1337E-02 0.1277E-02 0.2477E-03 584 | 31.604 0.2103E-03 0.7621E-02 0.3165E-02 0.1990E-02 0.1143E-02 0.1028E-02 0.1665E-02 0.1021E-02 0.1363E-03 585 | 31.733 0.2158E-03 0.7557E-02 0.2675E-02 0.2130E-02 0.1587E-02 0.7843E-03 0.2225E-02 0.8858E-03 0.2382E-03 586 | 31.863 0.1479E-03 0.6189E-02 0.1778E-02 0.1771E-02 0.1289E-02 0.6033E-03 0.1206E-02 0.6719E-03 0.2753E-03 587 | 31.992 0.4755E-04 0.3396E-02 0.6929E-03 0.7845E-03 0.4594E-03 0.2468E-03 0.1774E-03 0.3562E-03 0.1401E-03 588 | 32.122 0.2888E-04 0.2767E-02 0.7696E-03 0.7174E-03 0.4620E-03 0.1944E-03 0.5257E-03 0.2748E-03 0.6062E-04 589 | 32.251 0.7290E-04 0.3178E-02 0.1219E-02 0.1019E-02 0.5602E-03 0.2044E-03 0.1009E-02 0.3023E-03 0.1560E-03 590 | 32.381 0.6341E-04 0.2193E-02 0.9365E-03 0.8292E-03 0.2743E-03 0.1011E-03 0.5424E-03 0.1915E-03 0.1945E-03 591 | 32.510 0.1484E-04 0.7296E-03 0.4051E-03 0.3961E-03 0.5147E-04 0.2344E-04 0.3609E-04 0.5668E-04 0.8945E-04 592 | 32.640 -0.1979E-05 0.6903E-03 0.8910E-04 0.8583E-04 0.1233E-03 0.2037E-04 -0.1826E-04 0.9350E-05 0.1354E-04 593 | 32.769 0.4872E-05 0.9905E-03 0.8659E-04 0.8380E-04 0.1791E-03 0.3177E-04 0.2634E-04 0.3062E-04 0.4867E-04 594 | 32.899 0.1232E-04 0.4787E-03 0.1515E-03 0.1510E-03 0.6405E-04 0.1649E-04 0.3533E-04 0.3594E-04 0.9170E-04 595 | 33.028 0.6778E-05 0.1500E-04 0.7132E-04 0.7152E-04 -0.5651E-05 0.7191E-06 0.1449E-04 0.1085E-04 0.4543E-04 596 | 33.158 0.1490E-06 -0.3513E-04 -0.9609E-06 -0.8728E-06 -0.5060E-05 -0.1202E-05 -0.3677E-06 -0.1305E-05 0.1161E-06 597 | 33.287 -0.4879E-06 -0.6874E-05 -0.5452E-05 -0.5440E-05 -0.6551E-06 -0.2411E-06 -0.1161E-05 -0.9306E-06 -0.3346E-05 598 | 33.417 -0.8055E-07 -0.4497E-06 -0.8429E-06 -0.8420E-06 -0.3206E-07 -0.1587E-07 -0.1792E-06 -0.1181E-06 -0.5315E-06 599 | 33.546 -0.4268E-08 -0.1177E-07 -0.4352E-07 -0.4349E-07 -0.6884E-09 -0.4144E-09 -0.9288E-08 -0.5542E-08 -0.2773E-07 600 | 33.676 -0.8725E-10 -0.1299E-09 -0.8786E-09 -0.8780E-09 -0.6885E-11 -0.4539E-11 -0.1881E-09 -0.1063E-09 -0.5626E-09 601 | 33.805 -0.7270E-12 -0.6240E-12 -0.7272E-11 -0.7267E-11 -0.3298E-13 -0.2146E-13 -0.1560E-11 -0.8548E-12 -0.4669E-11 602 | 33.935 -0.2527E-14 -0.1338E-14 -0.2519E-13 -0.2517E-13 -0.7634E-16 -0.4491E-16 -0.5410E-14 -0.2914E-14 -0.1619E-13 603 | 34.064 -0.3706E-17 -0.1256E-17 -0.3686E-16 -0.3684E-16 -0.8106E-19 -0.4065E-19 -0.7925E-17 -0.4226E-17 -0.2372E-16 604 | 34.194 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 605 | 34.323 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 606 | 34.453 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 607 | 34.582 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 608 | 34.712 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 609 | 34.841 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 610 | -------------------------------------------------------------------------------- /Cu_bands/DOS/INCAR: -------------------------------------------------------------------------------- 1 | Optimisation ENCUT 2 | SYSTEM = "Cu metal" 3 | 4 | Electronic 5 | PREC = Accurate 6 | ISTART = 0 7 | EDIFF = 1e-6 8 | ENCUT = 450.0 9 | GGA = PS 10 | LORBIT = 11 11 | 12 | Ionic relaxation 13 | NSW = 0 14 | 15 | smearing 16 | ISMEAR = 1 17 | SIGMA = 0.2 18 | 19 | -------------------------------------------------------------------------------- /Cu_bands/DOS/KPOINTS: -------------------------------------------------------------------------------- 1 | K-points grid 2 | 0 3 | Gamma 4 | 41 41 41 5 | 0 0 0 6 | -------------------------------------------------------------------------------- /Cu_bands/DOS/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.324667450192E+02 0.32467E+02 -0.52229E+03 32790 0.182E+03 3 | DAV: 2 -0.499192069438E+01 -0.37459E+02 -0.35529E+02 32051 0.187E+02 4 | DAV: 3 -0.537591307680E+01 -0.38399E+00 -0.38304E+00 37441 0.277E+01 5 | DAV: 4 -0.537847021112E+01 -0.25571E-02 -0.25569E-02 38218 0.201E+00 6 | DAV: 5 -0.537849928439E+01 -0.29073E-04 -0.29073E-04 37378 0.172E-01 0.838E+00 7 | DAV: 6 -0.477285091506E+01 0.60565E+00 -0.20840E+01 33565 0.105E+02 0.444E+00 8 | DAV: 7 -0.431066500243E+01 0.46219E+00 -0.32445E+00 33953 0.412E+01 0.532E-01 9 | DAV: 8 -0.429979433824E+01 0.10871E-01 -0.79517E-03 39789 0.196E+00 0.352E-01 10 | DAV: 9 -0.429757681285E+01 0.22175E-02 -0.14611E-02 35051 0.254E+00 0.265E-02 11 | DAV: 10 -0.429758099717E+01 -0.41843E-05 -0.52052E-05 45968 0.151E-01 0.568E-03 12 | DAV: 11 -0.429758228353E+01 -0.12864E-05 -0.42730E-07 22987 0.990E-03 0.711E-04 13 | DAV: 12 -0.429758225149E+01 0.32038E-07 -0.67559E-08 17736 0.502E-03 14 | 1 F= -.42975823E+01 E0= -.42976282E+01 d E =0.137759E-03 15 | -------------------------------------------------------------------------------- /Cu_bands/DOS/PCDAT: -------------------------------------------------------------------------------- 1 | 1 1 1 0 0.1185948E+02 0.1000000E-03 2 | CAR 3 | "Cu metal" 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.2559727E-09 0.2559727E-09 0.2559727E-09 12 | -------------------------------------------------------------------------------- /Cu_bands/DOS/POSCAR: -------------------------------------------------------------------------------- 1 | Cu metal rhomboedrique 2 | 3.620 3 | 0.5 0.5 0.0 4 | 0.0 0.5 0.5 5 | 0.5 0.0 0.5 6 | Cu 7 | 1 8 | Direct 9 | 0.0 0.0 0.0 10 | -------------------------------------------------------------------------------- /Cu_bands/DOS/XDATCAR: -------------------------------------------------------------------------------- 1 | "Cu metal" 2 | 1 3 | 1.810000 1.810000 0.000000 4 | 0.000000 1.810000 1.810000 5 | 1.810000 0.000000 1.810000 6 | Cu 7 | 1 8 | Direct configuration= 1 9 | 0.00000000 0.00000000 0.00000000 10 | -------------------------------------------------------------------------------- /Cu_bands/bands_Cu.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gVallverdu/bandstructureplots/2ffa83264c060596c2c3ecdb273467a244e90021/Cu_bands/bands_Cu.pdf -------------------------------------------------------------------------------- /Cu_bands/bands_Cu.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | # -*- coding=utf-8 -*- 3 | 4 | import sys 5 | import numpy as np 6 | 7 | import matplotlib.pyplot as plt 8 | from matplotlib.collections import LineCollection 9 | from matplotlib.gridspec import GridSpec 10 | 11 | from pymatgen.io.vasp.outputs import Vasprun 12 | from pymatgen.electronic_structure.core import Spin, OrbitalType 13 | 14 | 15 | def rgbline(ax, k, e, red, green, blue, alpha=1.): 16 | # creation of segments based on 17 | # http://nbviewer.ipython.org/urls/raw.github.com/dpsanders/matplotlib-examples/master/colorline.ipynb 18 | pts = np.array([k, e]).T.reshape(-1, 1, 2) 19 | seg = np.concatenate([pts[:-1], pts[1:]], axis=1) 20 | 21 | nseg = len(k) - 1 22 | r = [0.5 * (red[i] + red[i + 1]) for i in range(nseg)] 23 | g = [0.5 * (green[i] + green[i + 1]) for i in range(nseg)] 24 | b = [0.5 * (blue[i] + blue[i + 1]) for i in range(nseg)] 25 | a = np.ones(nseg, np.float) * alpha 26 | lc = LineCollection(seg, colors=list(zip(r, g, b, a)), linewidth=2) 27 | ax.add_collection(lc) 28 | 29 | if __name__ == "__main__": 30 | # read data 31 | # --------- 32 | 33 | # kpoints labels 34 | labels = [r"$L$", r"$\Gamma$", r"$X$", r"$U,K$", r"$\Gamma$"] 35 | 36 | # density of states 37 | dosrun = Vasprun("./DOS/vasprun.xml") 38 | spd_dos = dosrun.complete_dos.get_spd_dos() 39 | 40 | # bands 41 | run = Vasprun("./Bandes/vasprun.xml", parse_projected_eigen=True) 42 | bands = run.get_band_structure("./Bandes/KPOINTS", 43 | line_mode=True, 44 | efermi=dosrun.efermi) 45 | 46 | # set up matplotlib plot 47 | # ---------------------- 48 | 49 | # general options for plot 50 | font = {'family': 'serif', 'size': 24} 51 | plt.rc('font', **font) 52 | 53 | # set up 2 graph with aspec ration 2/1 54 | # plot 1: bands diagram 55 | # plot 2: Density of States 56 | gs = GridSpec(1, 2, width_ratios=[2, 1]) 57 | fig = plt.figure(figsize=(11.69, 8.27)) 58 | fig.suptitle("Bands diagram of copper") 59 | ax1 = plt.subplot(gs[0]) 60 | ax2 = plt.subplot(gs[1]) # , sharey=ax1) 61 | 62 | # set ylim for the plot 63 | # --------------------- 64 | emin = -10. 65 | emax = 10. 66 | ax1.set_ylim(emin, emax) 67 | ax2.set_ylim(emin, emax) 68 | 69 | # Band Diagram 70 | # ------------ 71 | name = "Cu" 72 | pbands = bands.get_projections_on_elements_and_orbitals({name: ["s", "p", "d"]}) 73 | 74 | # compute s, p, d normalized contributions 75 | contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 3)) 76 | for b in range(bands.nb_bands): 77 | for k in range(len(bands.kpoints)): 78 | sc = pbands[Spin.up][b][k][name]["s"]**2 79 | pc = pbands[Spin.up][b][k][name]["p"]**2 80 | dc = pbands[Spin.up][b][k][name]["d"]**2 81 | tot = sc + pc + dc 82 | if tot != 0.0: 83 | contrib[b, k, 0] = sc / tot 84 | contrib[b, k, 1] = pc / tot 85 | contrib[b, k, 2] = dc / tot 86 | 87 | # plot bands using rgb mapping 88 | for b in range(bands.nb_bands): 89 | rgbline(ax1, 90 | range(len(bands.kpoints)), 91 | [e - bands.efermi for e in bands.bands[Spin.up][b]], 92 | contrib[b, :, 0], 93 | contrib[b, :, 1], 94 | contrib[b, :, 2]) 95 | 96 | # style 97 | ax1.set_xlabel("k-points") 98 | ax1.set_ylabel(r"$E - E_f$ / eV") 99 | ax1.grid() 100 | 101 | # fermi level at 0 102 | ax1.hlines(y=0, xmin=0, xmax=len(bands.kpoints), color="k", lw=2) 103 | 104 | # labels 105 | nlabs = len(labels) 106 | step = len(bands.kpoints) / (nlabs - 1) 107 | for i, lab in enumerate(labels): 108 | ax1.vlines(i * step, emin, emax, "k") 109 | ax1.set_xticks([i * step for i in range(nlabs)]) 110 | ax1.set_xticklabels(labels) 111 | 112 | ax1.set_xlim(0, len(bands.kpoints)) 113 | 114 | # Density of states 115 | # ---------------- 116 | 117 | ax2.set_yticklabels([]) 118 | ax2.grid() 119 | ax2.set_xlim(1e-4, 5) 120 | ax2.set_xticklabels([]) 121 | ax2.hlines(y=0, xmin=0, xmax=5, color="k", lw=2) 122 | ax2.set_xlabel("Density of States", labelpad=28) 123 | 124 | # spd contribution 125 | ax2.plot(spd_dos[OrbitalType.s].densities[Spin.up], 126 | dosrun.tdos.energies - dosrun.efermi, 127 | "r-", label="3s", lw=2) 128 | ax2.plot(spd_dos[OrbitalType.p].densities[Spin.up], 129 | dosrun.tdos.energies - dosrun.efermi, 130 | "g-", label="3p", lw=2) 131 | ax2.plot(spd_dos[OrbitalType.d].densities[Spin.up], 132 | dosrun.tdos.energies - dosrun.efermi, 133 | "b-", label="3d", lw=2) 134 | 135 | # total dos 136 | ax2.fill_between(dosrun.tdos.densities[Spin.up], 137 | 0, 138 | dosrun.tdos.energies - dosrun.efermi, 139 | color=(0.7, 0.7, 0.7), 140 | facecolor=(0.7, 0.7, 0.7)) 141 | 142 | ax2.plot(dosrun.tdos.densities[Spin.up], 143 | dosrun.tdos.energies - dosrun.efermi, 144 | color=(0.6, 0.6, 0.6), 145 | label="total DOS") 146 | 147 | # plot format style 148 | # ----------------- 149 | ax2.legend(fancybox=True, shadow=True, prop={'size': 18}) 150 | plt.subplots_adjust(wspace=0) 151 | 152 | # plt.show() 153 | plt.savefig(sys.argv[0].strip(".py") + ".pdf", format="pdf") 154 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (C) 2016 Germain Salvato Vallverdu, http://gvallver.perso.univ-pau.fr 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in 13 | all copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN 21 | THE SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | [![pymatgen 3.6.0](https://img.shields.io/badge/pymatgen-3.6.0-blue.svg)](http://pymatgen.org/) 2 | 3 | # Band Structure Plots 4 | 5 | This repository contains several examples of band structure plots 6 | using a rgb scale to look at atomic or orbital contributions. The plots are done 7 | with [pymatgen](http://pymatgen.org/) and matplotlib. In order to use the 8 | scripts on your own systems you have to read the band structure from your 9 | calculations and to obtain a `pymatge.electronic_structure.bandstructure.BandStructure` 10 | object. 11 | 12 | ![Silicon](./Si_bands/bands_Si.png) 13 | 14 | ## Examples 15 | 16 | The reported examples are done using python3 and pymatgen version 3.6.0. The 17 | band structure calculations were done with [VASP](http://www.vasp.at). 18 | 19 | * copper : Cu_bands/ 20 | * silicon : Si_bands/ 21 | * graphene : graphene/ 22 | 23 | > The available band structure examples are not accurate calculations. The 24 | > calculation were used in order to show the results of the code. 25 | > You have to do your own calculculations, even if you are working on the same 26 | > systems. 27 | 28 | ## More examples : 29 | 30 | * [Silicon band structure with plotly](http://nbviewer.jupyter.org/github/gvallverdu/cookbook/blob/master/plotly_bandDiagram.ipynb) 31 | * [MnO band structure with plotly](http://nbviewer.jupyter.org/github/gvallverdu/cookbook/blob/master/plotly_bandDiagram_SpinPolarized.ipynb) 32 | 33 | ## Questions, remarks, comments, bug reports 34 | 35 | If you have any questions, remarks, comments, suggestions or if you find 36 | any bug, please open an issue on this github repository. 37 | 38 | ## Licence 39 | 40 | The code is delivered under the [MIT Licence](./LICENSE). 41 | -------------------------------------------------------------------------------- /Si_bands/Bandes/CONTCAR: -------------------------------------------------------------------------------- 1 | Si diamant 2 | 1.00000000000000 3 | 3.8666999340000001 0.0000000000000000 0.0000000000000000 4 | 1.9333499670000001 3.3486603716999999 0.0000000000000000 5 | 1.9333499670000001 1.1162201239000000 3.1571472755999999 6 | Si 7 | 2 8 | Direct 9 | 0.1250000000000000 0.1250000000000000 0.1250000000000000 10 | 0.8750000000000000 0.8750000000000000 0.8750000000000000 11 | 12 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | -------------------------------------------------------------------------------- /Si_bands/Bandes/EIGENVAL: -------------------------------------------------------------------------------- 1 | 2 2 1 1 2 | 0.2043979E+02 0.3866700E-09 0.3866700E-09 0.3866700E-09 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | unknown system 6 | 8 160 8 7 | 8 | 0.5000000E+00 0.5000000E+00 0.5000000E+00 0.6250000E-02 9 | 1 -3.917376 10 | 2 -1.250190 11 | 3 4.440965 12 | 4 4.440965 13 | 5 7.087246 14 | 6 8.968833 15 | 7 8.968833 16 | 8 13.322282 17 | 18 | 0.4871795E+00 0.4871795E+00 0.4871795E+00 0.6250000E-02 19 | 1 -3.926501 20 | 2 -1.237072 21 | 3 4.442132 22 | 4 4.442132 23 | 5 7.088607 24 | 6 8.970134 25 | 7 8.970134 26 | 8 13.324286 27 | 28 | 0.4743590E+00 0.4743590E+00 0.4743590E+00 0.6250000E-02 29 | 1 -3.953317 30 | 2 -1.198256 31 | 3 4.445635 32 | 4 4.445635 33 | 5 7.092687 34 | 6 8.974011 35 | 7 8.974011 36 | 8 13.330249 37 | 38 | 0.4615385E+00 0.4615385E+00 0.4615385E+00 0.6250000E-02 39 | 1 -3.996303 40 | 2 -1.135260 41 | 3 4.451473 42 | 4 4.451473 43 | 5 7.099513 44 | 6 8.980452 45 | 7 8.980452 46 | 8 13.340030 47 | 48 | 0.4487179E+00 0.4487179E+00 0.4487179E+00 0.6250000E-02 49 | 1 -4.053292 50 | 2 -1.050276 51 | 3 4.459643 52 | 4 4.459643 53 | 5 7.109009 54 | 6 8.989197 55 | 7 8.989197 56 | 8 13.353287 57 | 58 | 0.4358974E+00 0.4358974E+00 0.4358974E+00 0.6250000E-02 59 | 1 -4.121822 60 | 2 -0.945777 61 | 3 4.470142 62 | 4 4.470142 63 | 5 7.121210 64 | 6 9.000131 65 | 7 9.000131 66 | 8 13.369681 67 | 68 | 0.4230769E+00 0.4230769E+00 0.4230769E+00 0.6250000E-02 69 | 1 -4.199452 70 | 2 -0.824230 71 | 3 4.482954 72 | 4 4.482954 73 | 5 7.136095 74 | 6 9.013001 75 | 7 9.013001 76 | 8 13.388530 77 | 78 | 0.4102564E+00 0.4102564E+00 0.4102564E+00 0.6250000E-02 79 | 1 -4.283935 80 | 2 -0.687901 81 | 3 4.498102 82 | 4 4.498102 83 | 5 7.153666 84 | 6 9.027642 85 | 7 9.027642 86 | 8 13.408895 87 | 88 | 0.3974359E+00 0.3974359E+00 0.3974359E+00 0.6250000E-02 89 | 1 -4.373341 90 | 2 -0.538774 91 | 3 4.515547 92 | 4 4.515547 93 | 5 7.173852 94 | 6 9.043412 95 | 7 9.043412 96 | 8 13.429302 97 | 98 | 0.3846154E+00 0.3846154E+00 0.3846154E+00 0.6250000E-02 99 | 1 -4.466044 100 | 2 -0.378521 101 | 3 4.535312 102 | 4 4.535312 103 | 5 7.196605 104 | 6 9.060120 105 | 7 9.060120 106 | 8 13.447600 107 | 108 | 0.3717949E+00 0.3717949E+00 0.3717949E+00 0.6250000E-02 109 | 1 -4.560691 110 | 2 -0.208525 111 | 3 4.557348 112 | 4 4.557348 113 | 5 7.221986 114 | 6 9.077033 115 | 7 9.077033 116 | 8 13.460521 117 | 118 | 0.3589744E+00 0.3589744E+00 0.3589744E+00 0.6250000E-02 119 | 1 -4.656185 120 | 2 -0.029933 121 | 3 4.581650 122 | 4 4.581650 123 | 5 7.249908 124 | 6 9.093647 125 | 7 9.093647 126 | 8 13.462803 127 | 128 | 0.3461538E+00 0.3461538E+00 0.3461538E+00 0.6250000E-02 129 | 1 -4.751639 130 | 2 0.156306 131 | 3 4.608196 132 | 4 4.608196 133 | 5 7.280321 134 | 6 9.109274 135 | 7 9.109274 136 | 8 13.447488 137 | 138 | 0.3333333E+00 0.3333333E+00 0.3333333E+00 0.6250000E-02 139 | 1 -4.846335 140 | 2 0.349399 141 | 3 4.636953 142 | 4 4.636953 143 | 5 7.313167 144 | 6 9.123146 145 | 7 9.123146 146 | 8 13.408375 147 | 148 | 0.3205128E+00 0.3205128E+00 0.3205128E+00 0.6250000E-02 149 | 1 -4.939689 150 | 2 0.548683 151 | 3 4.667889 152 | 4 4.667889 153 | 5 7.348378 154 | 6 9.134420 155 | 7 9.134420 156 | 8 13.338698 157 | 158 | 0.3076923E+00 0.3076923E+00 0.3076923E+00 0.6250000E-02 159 | 1 -5.031223 160 | 2 0.753586 161 | 3 4.700959 162 | 4 4.700959 163 | 5 7.385875 164 | 6 9.142199 165 | 7 9.142199 166 | 8 13.242646 167 | 168 | 0.2948718E+00 0.2948718E+00 0.2948718E+00 0.6250000E-02 169 | 1 -5.120556 170 | 2 0.963600 171 | 3 4.736100 172 | 4 4.736100 173 | 5 7.425543 174 | 6 9.145546 175 | 7 9.145546 176 | 8 13.064199 177 | 178 | 0.2820513E+00 0.2820513E+00 0.2820513E+00 0.6250000E-02 179 | 1 -5.207365 180 | 2 1.178292 181 | 3 4.773265 182 | 4 4.773265 183 | 5 7.467309 184 | 6 9.143558 185 | 7 9.143558 186 | 8 12.881630 187 | 188 | 0.2692308E+00 0.2692308E+00 0.2692308E+00 0.6250000E-02 189 | 1 -5.291374 190 | 2 1.397283 191 | 3 4.812368 192 | 4 4.812368 193 | 5 7.511035 194 | 6 9.135381 195 | 7 9.135381 196 | 8 12.686411 197 | 198 | 0.2564103E+00 0.2564103E+00 0.2564103E+00 0.6250000E-02 199 | 1 -5.372357 200 | 2 1.620143 201 | 3 4.853320 202 | 4 4.853320 203 | 5 7.556557 204 | 6 9.120303 205 | 7 9.120303 206 | 8 12.480056 207 | 208 | 0.2435897E+00 0.2435897E+00 0.2435897E+00 0.6250000E-02 209 | 1 -5.450132 210 | 2 1.846522 211 | 3 4.895993 212 | 4 4.895993 213 | 5 7.603693 214 | 6 9.097775 215 | 7 9.097775 216 | 8 12.266360 217 | 218 | 0.2307692E+00 0.2307692E+00 0.2307692E+00 0.6250000E-02 219 | 1 -5.524536 220 | 2 2.076052 221 | 3 4.940267 222 | 4 4.940267 223 | 5 7.652245 224 | 6 9.067596 225 | 7 9.067596 226 | 8 12.043907 227 | 228 | 0.2179487E+00 0.2179487E+00 0.2179487E+00 0.6250000E-02 229 | 1 -5.595435 230 | 2 2.308348 231 | 3 4.985973 232 | 4 4.985973 233 | 5 7.701970 234 | 6 9.029674 235 | 7 9.029674 236 | 8 11.819274 237 | 238 | 0.2051282E+00 0.2051282E+00 0.2051282E+00 0.6250000E-02 239 | 1 -5.662716 240 | 2 2.543002 241 | 3 5.032925 242 | 4 5.032925 243 | 5 7.752588 244 | 6 8.984406 245 | 7 8.984406 246 | 8 11.591778 247 | 248 | 0.1923077E+00 0.1923077E+00 0.1923077E+00 0.6250000E-02 249 | 1 -5.726287 250 | 2 2.779553 251 | 3 5.080917 252 | 4 5.080917 253 | 5 7.803741 254 | 6 8.932501 255 | 7 8.932501 256 | 8 11.362266 257 | 258 | 0.1794872E+00 0.1794872E+00 0.1794872E+00 0.6250000E-02 259 | 1 -5.786066 260 | 2 3.017518 261 | 3 5.129661 262 | 4 5.129661 263 | 5 7.855106 264 | 6 8.874702 265 | 7 8.874702 266 | 8 11.131489 267 | 268 | 0.1666667E+00 0.1666667E+00 0.1666667E+00 0.6250000E-02 269 | 1 -5.841972 270 | 2 3.256305 271 | 3 5.178858 272 | 4 5.178858 273 | 5 7.906191 274 | 6 8.812108 275 | 7 8.812108 276 | 8 10.900124 277 | 278 | 0.1538462E+00 0.1538462E+00 0.1538462E+00 0.6250000E-02 279 | 1 -5.893936 280 | 2 3.495256 281 | 3 5.228173 282 | 4 5.228173 283 | 5 7.956602 284 | 6 8.746138 285 | 7 8.746138 286 | 8 10.668957 287 | 288 | 0.1410256E+00 0.1410256E+00 0.1410256E+00 0.6250000E-02 289 | 1 -5.941910 290 | 2 3.733522 291 | 3 5.277172 292 | 4 5.277172 293 | 5 8.005483 294 | 6 8.678052 295 | 7 8.678052 296 | 8 10.438792 297 | 298 | 0.1282051E+00 0.1282051E+00 0.1282051E+00 0.6250000E-02 299 | 1 -5.985844 300 | 2 3.970086 301 | 3 5.325385 302 | 4 5.325385 303 | 5 8.052259 304 | 6 8.609253 305 | 7 8.609253 306 | 8 10.210888 307 | 308 | 0.1153846E+00 0.1153846E+00 0.1153846E+00 0.6250000E-02 309 | 1 -6.025699 310 | 2 4.203722 311 | 3 5.372270 312 | 4 5.372270 313 | 5 8.096013 314 | 6 8.541148 315 | 7 8.541148 316 | 8 9.986727 317 | 318 | 0.1025641E+00 0.1025641E+00 0.1025641E+00 0.6250000E-02 319 | 1 -6.061441 320 | 2 4.432597 321 | 3 5.417209 322 | 4 5.417209 323 | 5 8.135685 324 | 6 8.475162 325 | 7 8.475162 326 | 8 9.768389 327 | 328 | 0.8974359E-01 0.8974359E-01 0.8974359E-01 0.6250000E-02 329 | 1 -6.093053 330 | 2 4.654569 331 | 3 5.459522 332 | 4 5.459522 333 | 5 8.169924 334 | 6 8.412680 335 | 7 8.412680 336 | 8 9.558712 337 | 338 | 0.7692308E-01 0.7692308E-01 0.7692308E-01 0.6250000E-02 339 | 1 -6.120500 340 | 2 4.866710 341 | 3 5.498472 342 | 4 5.498472 343 | 5 8.197036 344 | 6 8.355062 345 | 7 8.355062 346 | 8 9.361631 347 | 348 | 0.6410256E-01 0.6410256E-01 0.6410256E-01 0.6250000E-02 349 | 1 -6.143756 350 | 2 5.065070 351 | 3 5.533279 352 | 4 5.533279 353 | 5 8.214933 354 | 6 8.303608 355 | 7 8.303608 356 | 8 9.182492 357 | 358 | 0.5128205E-01 0.5128205E-01 0.5128205E-01 0.6250000E-02 359 | 1 -6.162799 360 | 2 5.244406 361 | 3 5.563186 362 | 4 5.563186 363 | 5 8.221432 364 | 6 8.259543 365 | 7 8.259543 366 | 8 9.028104 367 | 368 | 0.3846154E-01 0.3846154E-01 0.3846154E-01 0.6250000E-02 369 | 1 -6.177627 370 | 2 5.397826 371 | 3 5.587374 372 | 4 5.587374 373 | 5 8.215515 374 | 6 8.223970 375 | 7 8.223970 376 | 8 8.905727 377 | 378 | 0.2564103E-01 0.2564103E-01 0.2564103E-01 0.6250000E-02 379 | 1 -6.188223 380 | 2 5.517084 381 | 3 5.605200 382 | 4 5.605200 383 | 5 8.197828 384 | 6 8.197828 385 | 7 8.200046 386 | 8 8.820276 387 | 388 | 0.1282051E-01 0.1282051E-01 0.1282051E-01 0.6250000E-02 389 | 1 -6.194573 390 | 2 5.593465 391 | 3 5.616159 392 | 4 5.616159 393 | 5 8.181841 394 | 6 8.181841 395 | 7 8.183544 396 | 8 8.771597 397 | 398 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6250000E-02 399 | 1 -6.196687 400 | 2 5.619841 401 | 3 5.619841 402 | 4 5.619841 403 | 5 8.176459 404 | 6 8.176459 405 | 7 8.176459 406 | 8 8.756060 407 | 408 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6250000E-02 409 | 1 -6.196687 410 | 2 5.619841 411 | 3 5.619841 412 | 4 5.619841 413 | 5 8.176459 414 | 6 8.176459 415 | 7 8.176459 416 | 8 8.756060 417 | 418 | 0.0000000E+00 0.1282051E-01 0.1282051E-01 0.6250000E-02 419 | 1 -6.193867 420 | 2 5.599177 421 | 3 5.607650 422 | 4 5.607650 423 | 5 8.169395 424 | 6 8.192135 425 | 7 8.192135 426 | 8 8.776343 427 | 428 | 0.0000000E+00 0.2564103E-01 0.2564103E-01 0.6250000E-02 429 | 1 -6.185393 430 | 2 5.538813 431 | 3 5.571955 432 | 4 5.571955 433 | 5 8.148433 434 | 6 8.238256 435 | 7 8.238256 436 | 8 8.835381 437 | 438 | 0.0000000E+00 0.3846154E-01 0.3846154E-01 0.6250000E-02 439 | 1 -6.171263 440 | 2 5.443060 441 | 3 5.515249 442 | 4 5.515249 443 | 5 8.114234 444 | 6 8.312352 445 | 7 8.312352 446 | 8 8.928263 447 | 448 | 0.0000000E+00 0.5128205E-01 0.5128205E-01 0.6250000E-02 449 | 1 -6.151477 450 | 2 5.317623 451 | 3 5.440936 452 | 4 5.440936 453 | 5 8.067834 454 | 6 8.411027 455 | 7 8.411027 456 | 8 9.048177 457 | 458 | 0.0000000E+00 0.6410256E-01 0.6410256E-01 0.6250000E-02 459 | 1 -6.126047 460 | 2 5.168345 461 | 3 5.352617 462 | 4 5.352617 463 | 5 8.010528 464 | 6 8.530617 465 | 7 8.530617 466 | 8 9.187494 467 | 468 | 0.0000000E+00 0.7692308E-01 0.7692308E-01 0.6250000E-02 469 | 1 -6.094983 470 | 2 5.000446 471 | 3 5.253702 472 | 4 5.253702 473 | 5 7.943780 474 | 6 8.667675 475 | 7 8.667675 476 | 8 9.338235 477 | 478 | 0.0000000E+00 0.8974359E-01 0.8974359E-01 0.6250000E-02 479 | 1 -6.058301 480 | 2 4.818211 481 | 3 5.147143 482 | 4 5.147143 483 | 5 7.869120 484 | 6 8.819203 485 | 7 8.819204 486 | 8 9.491888 487 | 488 | 0.0000000E+00 0.1025641E+00 0.1025641E+00 0.6250000E-02 489 | 1 -6.016025 490 | 2 4.625001 491 | 3 5.035376 492 | 4 5.035377 493 | 5 7.788065 494 | 6 8.982712 495 | 7 8.982712 496 | 8 9.638685 497 | 498 | 0.0000000E+00 0.1153846E+00 0.1153846E+00 0.6250000E-02 499 | 1 -5.968154 500 | 2 4.423411 501 | 3 4.920366 502 | 4 4.920366 503 | 5 7.702086 504 | 6 9.156187 505 | 7 9.156187 506 | 8 9.766761 507 | 508 | 0.0000000E+00 0.1282051E+00 0.1282051E+00 0.6250000E-02 509 | 1 -5.914709 510 | 2 4.215379 511 | 3 4.803619 512 | 4 4.803619 513 | 5 7.612502 514 | 6 9.337975 515 | 7 9.337975 516 | 8 9.861792 517 | 518 | 0.0000000E+00 0.1410256E+00 0.1410256E+00 0.6250000E-02 519 | 1 -5.855707 520 | 2 4.002417 521 | 3 4.686462 522 | 4 4.686462 523 | 5 7.520593 524 | 6 9.526847 525 | 7 9.526847 526 | 8 9.909074 527 | 528 | 0.0000000E+00 0.1538462E+00 0.1538462E+00 0.6250000E-02 529 | 1 -5.791173 530 | 2 3.785635 531 | 3 4.569829 532 | 4 4.569829 533 | 5 7.427442 534 | 6 9.721790 535 | 7 9.721790 536 | 8 9.898806 537 | 538 | 0.0000000E+00 0.1666667E+00 0.1666667E+00 0.6250000E-02 539 | 1 -5.721129 540 | 2 3.565914 541 | 3 4.454523 542 | 4 4.454523 543 | 5 7.334024 544 | 6 9.832007 545 | 7 9.921898 546 | 8 9.921898 547 | 548 | 0.0000000E+00 0.1794872E+00 0.1794872E+00 0.6250000E-02 549 | 1 -5.645619 550 | 2 3.343923 551 | 3 4.341113 552 | 4 4.341113 553 | 5 7.241204 554 | 6 9.718622 555 | 7 10.126421 556 | 8 10.126426 557 | 558 | 0.0000000E+00 0.1923077E+00 0.1923077E+00 0.6250000E-02 559 | 1 -5.564672 560 | 2 3.120176 561 | 3 4.230097 562 | 4 4.230097 563 | 5 7.149670 564 | 6 9.572080 565 | 7 10.334823 566 | 8 10.334824 567 | 568 | 0.0000000E+00 0.2051282E+00 0.2051282E+00 0.6250000E-02 569 | 1 -5.478308 570 | 2 2.895116 571 | 3 4.121973 572 | 4 4.121973 573 | 5 7.060229 574 | 6 9.404340 575 | 7 10.546707 576 | 8 10.546707 577 | 578 | 0.0000000E+00 0.2179487E+00 0.2179487E+00 0.6250000E-02 579 | 1 -5.386560 580 | 2 2.669083 581 | 3 4.017068 582 | 4 4.017068 583 | 5 6.973429 584 | 6 9.224235 585 | 7 10.761879 586 | 8 10.761879 587 | 588 | 0.0000000E+00 0.2307692E+00 0.2307692E+00 0.6250000E-02 589 | 1 -5.289474 590 | 2 2.442343 591 | 3 3.915629 592 | 4 3.915629 593 | 5 6.889741 594 | 6 9.037928 595 | 7 10.979572 596 | 8 10.979572 597 | 598 | 0.0000000E+00 0.2435897E+00 0.2435897E+00 0.6250000E-02 599 | 1 -5.187091 600 | 2 2.215154 601 | 3 3.817908 602 | 4 3.817908 603 | 5 6.809617 604 | 6 8.849653 605 | 7 11.199702 606 | 8 11.199702 607 | 608 | 0.0000000E+00 0.2564103E+00 0.2564103E+00 0.6250000E-02 609 | 1 -5.079455 610 | 2 1.987743 611 | 3 3.724115 612 | 4 3.724115 613 | 5 6.733473 614 | 6 8.662336 615 | 7 11.422062 616 | 8 11.422063 617 | 618 | 0.0000000E+00 0.2692308E+00 0.2692308E+00 0.6250000E-02 619 | 1 -4.966632 620 | 2 1.760312 621 | 3 3.634423 622 | 4 3.634424 623 | 5 6.661665 624 | 6 8.478029 625 | 7 11.646455 626 | 8 11.646460 627 | 628 | 0.0000000E+00 0.2820513E+00 0.2820513E+00 0.6250000E-02 629 | 1 -4.848662 630 | 2 1.533051 631 | 3 3.548980 632 | 4 3.548980 633 | 5 6.594512 634 | 6 8.298200 635 | 7 11.872725 636 | 8 11.872730 637 | 638 | 0.0000000E+00 0.2948718E+00 0.2948718E+00 0.6250000E-02 639 | 1 -4.725597 640 | 2 1.306146 641 | 3 3.467914 642 | 4 3.467914 643 | 5 6.532300 644 | 6 8.123917 645 | 7 12.100743 646 | 8 12.100743 647 | 648 | 0.0000000E+00 0.3076923E+00 0.3076923E+00 0.6250000E-02 649 | 1 -4.597496 650 | 2 1.079767 651 | 3 3.391347 652 | 4 3.391347 653 | 5 6.475263 654 | 6 7.955934 655 | 7 12.330347 656 | 8 12.330348 657 | 658 | 0.0000000E+00 0.3205128E+00 0.3205128E+00 0.6250000E-02 659 | 1 -4.464424 660 | 2 0.854102 661 | 3 3.319353 662 | 4 3.319353 663 | 5 6.423683 664 | 6 7.794888 665 | 7 12.561524 666 | 8 12.561636 667 | 668 | 0.0000000E+00 0.3333333E+00 0.3333333E+00 0.6250000E-02 669 | 1 -4.326454 670 | 2 0.629325 671 | 3 3.252006 672 | 4 3.252006 673 | 5 6.377548 674 | 6 7.640848 675 | 7 12.794039 676 | 8 12.794040 677 | 678 | 0.0000000E+00 0.3461538E+00 0.3461538E+00 0.6250000E-02 679 | 1 -4.183652 680 | 2 0.405639 681 | 3 3.189421 682 | 4 3.189421 683 | 5 6.337459 684 | 6 7.494888 685 | 7 13.028019 686 | 8 13.028024 687 | 688 | 0.0000000E+00 0.3589744E+00 0.3589744E+00 0.6250000E-02 689 | 1 -4.036117 690 | 2 0.183217 691 | 3 3.131640 692 | 4 3.131641 693 | 5 6.303405 694 | 6 7.356676 695 | 7 13.263195 696 | 8 13.263195 697 | 698 | 0.0000000E+00 0.3717949E+00 0.3717949E+00 0.6250000E-02 699 | 1 -3.883912 700 | 2 -0.037751 701 | 3 3.078721 702 | 4 3.078721 703 | 5 6.275630 704 | 6 7.226497 705 | 7 13.499489 706 | 8 13.499489 707 | 708 | 0.0000000E+00 0.3846154E+00 0.3846154E+00 0.6250000E-02 709 | 1 -3.727133 710 | 2 -0.257091 711 | 3 3.030696 712 | 4 3.030696 713 | 5 6.254145 714 | 6 7.104339 715 | 7 13.736613 716 | 8 13.736614 717 | 718 | 0.0000000E+00 0.3974359E+00 0.3974359E+00 0.6250000E-02 719 | 1 -3.565861 720 | 2 -0.474601 721 | 3 2.987636 722 | 4 2.987636 723 | 5 6.239183 724 | 6 6.990432 725 | 7 13.974336 726 | 8 13.974339 727 | 728 | 0.0000000E+00 0.4102564E+00 0.4102564E+00 0.6250000E-02 729 | 1 -3.400200 730 | 2 -0.690114 731 | 3 2.949563 732 | 4 2.949563 733 | 5 6.230889 734 | 6 6.884714 735 | 7 14.212173 736 | 8 14.212194 737 | 738 | 0.0000000E+00 0.4230769E+00 0.4230769E+00 0.6250000E-02 739 | 1 -3.230255 740 | 2 -0.903433 741 | 3 2.916510 742 | 4 2.916510 743 | 5 6.229408 744 | 6 6.787191 745 | 7 14.449387 746 | 8 14.449415 747 | 748 | 0.0000000E+00 0.4358974E+00 0.4358974E+00 0.6250000E-02 749 | 1 -3.056142 750 | 2 -1.114374 751 | 3 2.888498 752 | 4 2.888498 753 | 5 6.234866 754 | 6 6.697796 755 | 7 14.684574 756 | 8 14.684583 757 | 758 | 0.0000000E+00 0.4487179E+00 0.4487179E+00 0.6250000E-02 759 | 1 -2.877984 760 | 2 -1.322757 761 | 3 2.865551 762 | 4 2.865551 763 | 5 6.247416 764 | 6 6.616513 765 | 7 14.915534 766 | 8 14.915543 767 | 768 | 0.0000000E+00 0.4615385E+00 0.4615385E+00 0.6250000E-02 769 | 1 -2.695892 770 | 2 -1.528410 771 | 3 2.847686 772 | 4 2.847686 773 | 5 6.267166 774 | 6 6.543239 775 | 7 15.136978 776 | 8 15.137036 777 | 778 | 0.0000000E+00 0.4743590E+00 0.4743590E+00 0.6250000E-02 779 | 1 -2.509995 780 | 2 -1.731162 781 | 3 2.834917 782 | 4 2.834917 783 | 5 6.294218 784 | 6 6.477914 785 | 7 15.338430 786 | 8 15.338804 787 | 788 | 0.0000000E+00 0.4871795E+00 0.4871795E+00 0.6250000E-02 789 | 1 -2.320427 790 | 2 -1.930855 791 | 3 2.827252 792 | 4 2.827252 793 | 5 6.328708 794 | 6 6.420449 795 | 7 15.495085 796 | 8 15.498070 797 | 798 | 0.0000000E+00 0.5000000E+00 0.5000000E+00 0.6250000E-02 799 | 1 -2.127331 800 | 2 -2.127331 801 | 3 2.824696 802 | 4 2.824696 803 | 5 6.370748 804 | 6 6.370748 805 | 7 15.559193 806 | 8 15.562588 807 | 808 | 0.0000000E+00 0.5000000E+00 0.5000000E+00 0.6250000E-02 809 | 1 -2.127331 810 | 2 -2.127331 811 | 3 2.824696 812 | 4 2.824696 813 | 5 6.370748 814 | 6 6.370748 815 | 7 15.558570 816 | 8 15.560928 817 | 818 | 0.6410256E-02 0.5032051E+00 0.5032051E+00 0.6250000E-02 819 | 1 -2.127486 820 | 2 -2.126947 821 | 3 2.822282 822 | 4 2.824980 823 | 5 6.371075 824 | 6 6.374346 825 | 7 15.554833 826 | 8 15.557471 827 | 828 | 0.1282051E-01 0.5064103E+00 0.5064103E+00 0.6250000E-02 829 | 1 -2.127950 830 | 2 -2.125795 831 | 3 2.815072 832 | 4 2.825829 833 | 5 6.372053 834 | 6 6.385106 835 | 7 15.543247 836 | 8 15.553166 837 | 838 | 0.1923077E-01 0.5096154E+00 0.5096154E+00 0.6250000E-02 839 | 1 -2.128728 840 | 2 -2.123875 841 | 3 2.803166 842 | 4 2.827245 843 | 5 6.373683 844 | 6 6.402932 845 | 7 15.524098 846 | 8 15.539121 847 | 848 | 0.2564103E-01 0.5128205E+00 0.5128205E+00 0.6250000E-02 849 | 1 -2.129825 850 | 2 -2.121186 851 | 3 2.786726 852 | 4 2.829226 853 | 5 6.375965 854 | 6 6.427667 855 | 7 15.498215 856 | 8 15.524941 857 | 858 | 0.3205128E-01 0.5160256E+00 0.5160256E+00 0.6250000E-02 859 | 1 -2.131249 860 | 2 -2.117730 861 | 3 2.765963 862 | 4 2.831774 863 | 5 6.378898 864 | 6 6.459103 865 | 7 15.464904 866 | 8 15.505395 867 | 868 | 0.3846154E-01 0.5192308E+00 0.5192308E+00 0.6250000E-02 869 | 1 -2.133010 870 | 2 -2.113506 871 | 3 2.741140 872 | 4 2.834886 873 | 5 6.382482 874 | 6 6.496991 875 | 7 15.431871 876 | 8 15.486177 877 | 878 | 0.4487179E-01 0.5224359E+00 0.5224359E+00 0.6250000E-02 879 | 1 -2.135119 880 | 2 -2.108514 881 | 3 2.712552 882 | 4 2.838563 883 | 5 6.386716 884 | 6 6.541046 885 | 7 15.382459 886 | 8 15.457234 887 | 888 | 0.5128205E-01 0.5256410E+00 0.5256410E+00 0.6250000E-02 889 | 1 -2.137589 890 | 2 -2.102754 891 | 3 2.680516 892 | 4 2.842804 893 | 5 6.391599 894 | 6 6.590964 895 | 7 15.332445 896 | 8 15.426725 897 | 898 | 0.5769231E-01 0.5288462E+00 0.5288462E+00 0.6250000E-02 899 | 1 -2.140438 900 | 2 -2.096227 901 | 3 2.645366 902 | 4 2.847607 903 | 5 6.397130 904 | 6 6.646426 905 | 7 15.278043 906 | 8 15.395205 907 | 908 | 0.6410256E-01 0.5320513E+00 0.5320513E+00 0.6250000E-02 909 | 1 -2.143683 910 | 2 -2.088946 911 | 3 2.607432 912 | 4 2.852973 913 | 5 6.403296 914 | 6 6.707201 915 | 7 15.219890 916 | 8 15.357917 917 | 918 | 0.7051282E-01 0.5352564E+00 0.5352564E+00 0.6250000E-02 919 | 1 -2.147345 920 | 2 -2.080884 921 | 3 2.567072 922 | 4 2.858898 923 | 5 6.410120 924 | 6 6.772780 925 | 7 15.161113 926 | 8 15.328483 927 | 928 | 0.7692308E-01 0.5384615E+00 0.5384615E+00 0.6250000E-02 929 | 1 -2.151446 930 | 2 -2.072056 931 | 3 2.524609 932 | 4 2.865384 933 | 5 6.417589 934 | 6 6.842947 935 | 7 15.094049 936 | 8 15.291089 937 | 938 | 0.8333333E-01 0.5416667E+00 0.5416667E+00 0.6250000E-02 939 | 1 -2.156010 940 | 2 -2.062460 941 | 3 2.480366 942 | 4 2.872426 943 | 5 6.425701 944 | 6 6.917401 945 | 7 15.028209 946 | 8 15.265370 947 | 948 | 0.8974359E-01 0.5448718E+00 0.5448718E+00 0.6250000E-02 949 | 1 -2.161063 950 | 2 -2.052097 951 | 3 2.434652 952 | 4 2.880026 953 | 5 6.434454 954 | 6 6.995856 955 | 7 14.957943 956 | 8 15.187874 957 | 958 | 0.9615385E-01 0.5480769E+00 0.5480769E+00 0.6250000E-02 959 | 1 -2.166633 960 | 2 -2.040969 961 | 3 2.387758 962 | 4 2.888180 963 | 5 6.443830 964 | 6 7.078045 965 | 7 14.892556 966 | 8 15.258412 967 | 968 | 0.1025641E+00 0.5512821E+00 0.5512821E+00 0.6250000E-02 969 | 1 -2.172750 970 | 2 -2.029074 971 | 3 2.339962 972 | 4 2.896886 973 | 5 6.453860 974 | 6 7.163715 975 | 7 14.817527 976 | 8 15.092602 977 | 978 | 0.1089744E+00 0.5544872E+00 0.5544872E+00 0.6250000E-02 979 | 1 -2.179445 980 | 2 -2.016413 981 | 3 2.291523 982 | 4 2.906144 983 | 5 6.464526 984 | 6 7.252634 985 | 7 14.739815 986 | 8 15.046490 987 | 988 | 0.1153846E+00 0.5576923E+00 0.5576923E+00 0.6250000E-02 989 | 1 -2.186751 990 | 2 -2.002986 991 | 3 2.242685 992 | 4 2.915950 993 | 5 6.475826 994 | 6 7.344590 995 | 7 14.665207 996 | 8 14.981788 997 | 998 | 0.1217949E+00 0.5608974E+00 0.5608974E+00 0.6250000E-02 999 | 1 -2.194702 1000 | 2 -1.988795 1001 | 3 2.193677 1002 | 4 2.926303 1003 | 5 6.487757 1004 | 6 7.439384 1005 | 7 14.588139 1006 | 8 14.927332 1007 | 1008 | 0.1282051E+00 0.5641026E+00 0.5641026E+00 0.6250000E-02 1009 | 1 -2.203332 1010 | 2 -1.973829 1011 | 3 2.144709 1012 | 4 2.937201 1013 | 5 6.500334 1014 | 6 7.536883 1015 | 7 14.510132 1016 | 8 15.031774 1017 | 1018 | 0.1346154E+00 0.5673077E+00 0.5673077E+00 0.6250000E-02 1019 | 1 -2.212677 1020 | 2 -1.958107 1021 | 3 2.095981 1022 | 4 2.948640 1023 | 5 6.513519 1024 | 6 7.636823 1025 | 7 14.431868 1026 | 8 14.875346 1027 | 1028 | 0.1410256E+00 0.5705128E+00 0.5705128E+00 0.6250000E-02 1029 | 1 -2.222774 1030 | 2 -1.941621 1031 | 3 2.047676 1032 | 4 2.960617 1033 | 5 6.527327 1034 | 6 7.739100 1035 | 7 14.353969 1036 | 8 14.770523 1037 | 1038 | 0.1474359E+00 0.5737179E+00 0.5737179E+00 0.6250000E-02 1039 | 1 -2.233662 1040 | 2 -1.924372 1041 | 3 1.999966 1042 | 4 2.973131 1043 | 5 6.541754 1044 | 6 7.843573 1045 | 7 14.276206 1046 | 8 14.761553 1047 | 1048 | 0.1538462E+00 0.5769231E+00 0.5769231E+00 0.6250000E-02 1049 | 1 -2.245378 1050 | 2 -1.906359 1051 | 3 1.953007 1052 | 4 2.986178 1053 | 5 6.556798 1054 | 6 7.950115 1055 | 7 14.194807 1056 | 8 14.641310 1057 | 1058 | 0.1602564E+00 0.5801282E+00 0.5801282E+00 0.6250000E-02 1059 | 1 -2.257958 1060 | 2 -1.887585 1061 | 3 1.906952 1062 | 4 2.999756 1063 | 5 6.572438 1064 | 6 8.058605 1065 | 7 14.115348 1066 | 8 14.680205 1067 | 1068 | 0.1666667E+00 0.5833333E+00 0.5833333E+00 0.6250000E-02 1069 | 1 -2.271438 1070 | 2 -1.868046 1071 | 3 1.861938 1072 | 4 3.013860 1073 | 5 6.588704 1074 | 6 8.168936 1075 | 7 14.036134 1076 | 8 14.525735 1077 | 1078 | 0.1730769E+00 0.5865385E+00 0.5865385E+00 0.6250000E-02 1079 | 1 -2.285855 1080 | 2 -1.847745 1081 | 3 1.818093 1082 | 4 3.028487 1083 | 5 6.605575 1084 | 6 8.281007 1085 | 7 13.955971 1086 | 8 14.464659 1087 | 1088 | 0.1794872E+00 0.5897436E+00 0.5897436E+00 0.6250000E-02 1089 | 1 -2.301242 1090 | 2 -1.826683 1091 | 3 1.775535 1092 | 4 3.043634 1093 | 5 6.623048 1094 | 6 8.394723 1095 | 7 13.896882 1096 | 8 14.424653 1097 | 1098 | 0.1858974E+00 0.5929487E+00 0.5929487E+00 0.6250000E-02 1099 | 1 -2.317633 1100 | 2 -1.804859 1101 | 3 1.734375 1102 | 4 3.059297 1103 | 5 6.641118 1104 | 6 8.509998 1105 | 7 13.794907 1106 | 8 14.334111 1107 | 1108 | 0.1923077E+00 0.5961538E+00 0.5961538E+00 0.6250000E-02 1109 | 1 -2.335059 1110 | 2 -1.782275 1111 | 3 1.694714 1112 | 4 3.075471 1113 | 5 6.659781 1114 | 6 8.626751 1115 | 7 13.714678 1116 | 8 14.288214 1117 | 1118 | 0.1987179E+00 0.5993590E+00 0.5993590E+00 0.6250000E-02 1119 | 1 -2.353559 1120 | 2 -1.758932 1121 | 3 1.656642 1122 | 4 3.092152 1123 | 5 6.678967 1124 | 6 8.744897 1125 | 7 13.635162 1126 | 8 14.210579 1127 | 1128 | 0.2051282E+00 0.6025641E+00 0.6025641E+00 0.6250000E-02 1129 | 1 -2.373133 1130 | 2 -1.734830 1131 | 3 1.620246 1132 | 4 3.109338 1133 | 5 6.698820 1134 | 6 8.864383 1135 | 7 13.555125 1136 | 8 14.126344 1137 | 1138 | 0.2115385E+00 0.6057692E+00 0.6057692E+00 0.6250000E-02 1139 | 1 -2.393824 1140 | 2 -1.709968 1141 | 3 1.585601 1142 | 4 3.127021 1143 | 5 6.719229 1144 | 6 8.985124 1145 | 7 13.474515 1146 | 8 14.039883 1147 | 1148 | 0.2179487E+00 0.6089744E+00 0.6089744E+00 0.6250000E-02 1149 | 1 -2.415647 1150 | 2 -1.684349 1151 | 3 1.552774 1152 | 4 3.145198 1153 | 5 6.740210 1154 | 6 9.107051 1155 | 7 13.395426 1156 | 8 13.957910 1157 | 1158 | 0.2243590E+00 0.6121795E+00 0.6121795E+00 0.6250000E-02 1159 | 1 -2.438615 1160 | 2 -1.657972 1161 | 3 1.521829 1162 | 4 3.163865 1163 | 5 6.761757 1164 | 6 9.230109 1165 | 7 13.316137 1166 | 8 13.874512 1167 | 1168 | 0.2307692E+00 0.6153846E+00 0.6153846E+00 0.6250000E-02 1169 | 1 -2.462743 1170 | 2 -1.630826 1171 | 3 1.492817 1172 | 4 3.183015 1173 | 5 6.783872 1174 | 6 9.354228 1175 | 7 13.236885 1176 | 8 13.803421 1177 | 1178 | 0.2371795E+00 0.6185897E+00 0.6185897E+00 0.6250000E-02 1179 | 1 -2.488036 1180 | 2 -1.602935 1181 | 3 1.465783 1182 | 4 3.202645 1183 | 5 6.806531 1184 | 6 9.479345 1185 | 7 13.163933 1186 | 8 13.706188 1187 | 1188 | 0.2435897E+00 0.6217949E+00 0.6217949E+00 0.6250000E-02 1189 | 1 -2.514498 1190 | 2 -1.574289 1191 | 3 1.440766 1192 | 4 3.222747 1193 | 5 6.829737 1194 | 6 9.605395 1195 | 7 13.079947 1196 | 8 13.620689 1197 | 1198 | 0.2500000E+00 0.6250000E+00 0.6250000E+00 0.6250000E-02 1199 | 1 -2.542127 1200 | 2 -1.544888 1201 | 3 1.417796 1202 | 4 3.243317 1203 | 5 6.853482 1204 | 6 9.732308 1205 | 7 13.002148 1206 | 8 13.538237 1207 | 1208 | 0.3750000E+00 0.7500000E+00 0.3750000E+00 0.6250000E-02 1209 | 1 -2.542127 1210 | 2 -1.544888 1211 | 3 1.417796 1212 | 4 3.243317 1213 | 5 6.853482 1214 | 6 9.732308 1215 | 7 13.001976 1216 | 8 13.543655 1217 | 1218 | 0.3653846E+00 0.7307692E+00 0.3653846E+00 0.6250000E-02 1219 | 1 -2.631939 1220 | 2 -1.452155 1221 | 3 1.361368 1222 | 4 3.307770 1223 | 5 6.927880 1224 | 6 10.117671 1225 | 7 12.770411 1226 | 8 13.299202 1227 | 1228 | 0.3557692E+00 0.7115385E+00 0.3557692E+00 0.6250000E-02 1229 | 1 -2.731792 1230 | 2 -1.352661 1231 | 3 1.323811 1232 | 4 3.376197 1233 | 5 7.006824 1234 | 6 10.507416 1235 | 7 12.542717 1236 | 8 13.066357 1237 | 1238 | 0.3461538E+00 0.6923077E+00 0.3461538E+00 0.6250000E-02 1239 | 1 -2.840947 1240 | 2 -1.246423 1241 | 3 1.304939 1242 | 4 3.448402 1243 | 5 7.090059 1244 | 6 10.897438 1245 | 7 12.319432 1246 | 8 12.847141 1247 | 1248 | 0.3365385E+00 0.6730769E+00 0.3365385E+00 0.6250000E-02 1249 | 1 -2.958414 1250 | 2 -1.133467 1251 | 3 1.304181 1252 | 4 3.524180 1253 | 5 7.177437 1254 | 6 11.277607 1255 | 7 12.100473 1256 | 8 12.650565 1257 | 1258 | 0.3269231E+00 0.6538462E+00 0.3269231E+00 0.6250000E-02 1259 | 1 -3.083025 1260 | 2 -1.013828 1261 | 3 1.320697 1262 | 4 3.603261 1263 | 5 7.268257 1264 | 6 11.614612 1265 | 7 11.886477 1266 | 8 12.506907 1267 | 1268 | 0.3173077E+00 0.6346154E+00 0.3173077E+00 0.6250000E-02 1269 | 1 -3.213514 1270 | 2 -0.887520 1271 | 3 1.353477 1272 | 4 3.685394 1273 | 5 7.362311 1274 | 6 11.677415 1275 | 7 11.795861 1276 | 8 12.527968 1277 | 1278 | 0.3076923E+00 0.6153846E+00 0.3076923E+00 0.6250000E-02 1279 | 1 -3.348598 1280 | 2 -0.754584 1281 | 3 1.401432 1282 | 4 3.770280 1283 | 5 7.459090 1284 | 6 11.473703 1285 | 7 11.744004 1286 | 8 12.472959 1287 | 1288 | 0.2980769E+00 0.5961538E+00 0.2980769E+00 0.6250000E-02 1289 | 1 -3.487040 1290 | 2 -0.615053 1291 | 3 1.463460 1292 | 4 3.857611 1293 | 5 7.558034 1294 | 6 11.275399 1295 | 7 11.592818 1296 | 8 12.317630 1297 | 1298 | 0.2884615E+00 0.5769231E+00 0.2884615E+00 0.6250000E-02 1299 | 1 -3.627667 1300 | 2 -0.468973 1301 | 3 1.538487 1302 | 4 3.947002 1303 | 5 7.658461 1304 | 6 11.082602 1305 | 7 11.416715 1306 | 8 12.169486 1307 | 1308 | 0.2788462E+00 0.5576923E+00 0.2788462E+00 0.6250000E-02 1309 | 1 -3.769405 1310 | 2 -0.316391 1311 | 3 1.625494 1312 | 4 4.038063 1313 | 5 7.759614 1314 | 6 10.895407 1315 | 7 11.235277 1316 | 8 12.034857 1317 | 1318 | 0.2692308E+00 0.5384615E+00 0.2692308E+00 0.6250000E-02 1319 | 1 -3.911279 1320 | 2 -0.157352 1321 | 3 1.723548 1322 | 4 4.130405 1323 | 5 7.860564 1324 | 6 10.714067 1325 | 7 11.054527 1326 | 8 11.897004 1327 | 1328 | 0.2596154E+00 0.5192308E+00 0.2596154E+00 0.6250000E-02 1329 | 1 -4.052440 1330 | 2 0.008104 1331 | 3 1.831778 1332 | 4 4.223564 1333 | 5 7.960327 1334 | 6 10.538597 1335 | 7 10.877163 1336 | 8 11.776271 1337 | 1338 | 0.2500000E+00 0.5000000E+00 0.2500000E+00 0.6250000E-02 1339 | 1 -4.192143 1340 | 2 0.179894 1341 | 3 1.949380 1342 | 4 4.317047 1343 | 5 8.057691 1344 | 6 10.369045 1345 | 7 10.704144 1346 | 8 11.662491 1347 | 1348 | 0.2403846E+00 0.4807692E+00 0.2403846E+00 0.6250000E-02 1349 | 1 -4.329723 1350 | 2 0.357981 1351 | 3 2.075626 1352 | 4 4.410410 1353 | 5 8.151382 1354 | 6 10.205564 1355 | 7 10.536168 1356 | 8 11.561718 1357 | 1358 | 0.2307692E+00 0.4615385E+00 0.2307692E+00 0.6250000E-02 1359 | 1 -4.464626 1360 | 2 0.542279 1361 | 3 2.209827 1362 | 4 4.503053 1363 | 5 8.239886 1364 | 6 10.048109 1365 | 7 10.373458 1366 | 8 11.472887 1367 | 1368 | 0.2211538E+00 0.4423077E+00 0.2211538E+00 0.6250000E-02 1369 | 1 -4.596338 1370 | 2 0.732735 1371 | 3 2.351345 1372 | 4 4.594460 1373 | 5 8.321716 1374 | 6 9.896781 1375 | 7 10.216243 1376 | 8 11.397104 1377 | 1378 | 0.2115385E+00 0.4230769E+00 0.2115385E+00 0.6250000E-02 1379 | 1 -4.724428 1380 | 2 0.929211 1381 | 3 2.499550 1382 | 4 4.684076 1383 | 5 8.395359 1384 | 6 9.751629 1385 | 7 10.064619 1386 | 8 11.334633 1387 | 1388 | 0.2019231E+00 0.4038462E+00 0.2019231E+00 0.6250000E-02 1389 | 1 -4.848521 1390 | 2 1.131628 1391 | 3 2.653842 1392 | 4 4.771350 1393 | 5 8.459425 1394 | 6 9.612698 1395 | 7 9.918640 1396 | 8 11.285939 1397 | 1398 | 0.1923077E+00 0.3846154E+00 0.1923077E+00 0.6250000E-02 1399 | 1 -4.968292 1400 | 2 1.339864 1401 | 3 2.813631 1402 | 4 4.855755 1403 | 5 8.512901 1404 | 6 9.479943 1405 | 7 9.778366 1406 | 8 11.250166 1407 | 1408 | 0.1826923E+00 0.3653846E+00 0.1826923E+00 0.6250000E-02 1409 | 1 -5.083460 1410 | 2 1.553787 1411 | 3 2.978290 1412 | 4 4.936761 1413 | 5 8.554843 1414 | 6 9.353565 1415 | 7 9.643693 1416 | 8 11.226073 1417 | 1418 | 0.1730769E+00 0.3461538E+00 0.1730769E+00 0.6250000E-02 1419 | 1 -5.193799 1420 | 2 1.773224 1421 | 3 3.147199 1422 | 4 5.013877 1423 | 5 8.585163 1424 | 6 9.233449 1425 | 7 9.514559 1426 | 8 11.210845 1427 | 1428 | 0.1634615E+00 0.3269231E+00 0.1634615E+00 0.6250000E-02 1429 | 1 -5.299066 1430 | 2 1.998006 1431 | 3 3.319688 1432 | 4 5.086757 1433 | 5 8.604219 1434 | 6 9.119754 1435 | 7 9.391062 1436 | 8 11.200262 1437 | 1438 | 0.1538462E+00 0.3076923E+00 0.1538462E+00 0.6250000E-02 1439 | 1 -5.399079 1440 | 2 2.227888 1441 | 3 3.495035 1442 | 4 5.155027 1443 | 5 8.612849 1444 | 6 9.012442 1445 | 7 9.273056 1446 | 8 11.188102 1447 | 1448 | 0.1442308E+00 0.2884615E+00 0.1442308E+00 0.6250000E-02 1449 | 1 -5.493671 1450 | 2 2.462606 1451 | 3 3.672463 1452 | 4 5.218417 1453 | 5 8.612271 1454 | 6 8.911534 1455 | 7 9.160429 1456 | 8 11.166152 1457 | 1458 | 0.1346154E+00 0.2692308E+00 0.1346154E+00 0.6250000E-02 1459 | 1 -5.582700 1460 | 2 2.701825 1461 | 3 3.851115 1462 | 4 5.276741 1463 | 5 8.603927 1464 | 6 8.817005 1465 | 7 9.053134 1466 | 8 11.124251 1467 | 1468 | 0.1250000E+00 0.2500000E+00 0.1250000E+00 0.6250000E-02 1469 | 1 -5.666037 1470 | 2 2.945142 1471 | 3 4.030031 1472 | 4 5.329930 1473 | 5 8.589325 1474 | 6 8.728969 1475 | 7 8.951085 1476 | 8 11.051632 1477 | 1478 | 0.1153846E+00 0.2307692E+00 0.1153846E+00 0.6250000E-02 1479 | 1 -5.743587 1480 | 2 3.192034 1481 | 3 4.208119 1482 | 4 5.377970 1483 | 5 8.569909 1484 | 6 8.647394 1485 | 7 8.854184 1486 | 8 10.939396 1487 | 1488 | 0.1057692E+00 0.2115385E+00 0.1057692E+00 0.6250000E-02 1489 | 1 -5.815241 1490 | 2 3.441857 1491 | 3 4.384172 1492 | 4 5.420955 1493 | 5 8.546965 1494 | 6 8.572285 1495 | 7 8.762320 1496 | 8 10.783867 1497 | 1498 | 0.9615385E-01 0.1923077E+00 0.9615385E-01 0.6250000E-02 1499 | 1 -5.880915 1500 | 2 3.693703 1501 | 3 4.556718 1502 | 4 5.458987 1503 | 5 8.503675 1504 | 6 8.521568 1505 | 7 8.675551 1506 | 8 10.588495 1507 | 1508 | 0.8653846E-01 0.1730769E+00 0.8653846E-01 0.6250000E-02 1509 | 1 -5.940530 1510 | 2 3.946469 1511 | 3 4.724170 1512 | 4 5.492296 1513 | 5 8.441588 1514 | 6 8.494524 1515 | 7 8.593933 1516 | 8 10.362138 1517 | 1518 | 0.7692308E-01 0.1538462E+00 0.7692308E-01 0.6250000E-02 1519 | 1 -5.994025 1520 | 2 4.198525 1521 | 3 4.884658 1522 | 4 5.521103 1523 | 5 8.385989 1524 | 6 8.466277 1525 | 7 8.517526 1526 | 8 10.115910 1527 | 1528 | 0.6730769E-01 0.1346154E+00 0.6730769E-01 0.6250000E-02 1529 | 1 -6.041344 1530 | 2 4.447748 1531 | 3 5.036106 1532 | 4 5.545681 1533 | 5 8.336912 1534 | 6 8.436841 1535 | 7 8.446677 1536 | 8 9.861002 1537 | 1538 | 0.5769231E-01 0.1153846E+00 0.5769231E-01 0.6250000E-02 1539 | 1 -6.082448 1540 | 2 4.691045 1541 | 3 5.176045 1542 | 4 5.566301 1543 | 5 8.294361 1544 | 6 8.381885 1545 | 7 8.405730 1546 | 8 9.608170 1547 | 1548 | 0.4807692E-01 0.9615385E-01 0.4807692E-01 0.6250000E-02 1549 | 1 -6.117302 1550 | 2 4.924045 1551 | 3 5.301848 1552 | 4 5.583225 1553 | 5 8.258346 1554 | 6 8.323901 1555 | 7 8.371592 1556 | 8 9.368395 1557 | 1558 | 0.3846154E-01 0.7692308E-01 0.3846154E-01 0.6250000E-02 1559 | 1 -6.145860 1560 | 2 5.140407 1561 | 3 5.410631 1562 | 4 5.596698 1563 | 5 8.228871 1564 | 6 8.273737 1565 | 7 8.332301 1566 | 8 9.153884 1567 | 1568 | 0.2884615E-01 0.5769231E-01 0.2884615E-01 0.6250000E-02 1569 | 1 -6.168090 1570 | 2 5.331128 1571 | 3 5.499449 1572 | 4 5.606966 1573 | 5 8.205944 1574 | 6 8.232634 1575 | 7 8.286102 1576 | 8 8.978031 1577 | 1578 | 0.1923077E-01 0.3846154E-01 0.1923077E-01 0.6250000E-02 1579 | 1 -6.183983 1580 | 2 5.483967 1581 | 3 5.565388 1582 | 4 5.614147 1583 | 5 8.189563 1584 | 6 8.201937 1585 | 7 8.235725 1586 | 8 8.852059 1587 | 1588 | 0.9615385E-02 0.1923077E-01 0.9615385E-02 0.6250000E-02 1589 | 1 -6.193514 1590 | 2 5.584533 1591 | 3 5.606088 1592 | 4 5.618432 1593 | 5 8.179736 1594 | 6 8.182910 1595 | 7 8.193378 1596 | 8 8.779352 1597 | 1598 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6250000E-02 1599 | 1 -6.196687 1600 | 2 5.619841 1601 | 3 5.619841 1602 | 4 5.619841 1603 | 5 8.176459 1604 | 6 8.176459 1605 | 7 8.176459 1606 | 8 8.756060 1607 | -------------------------------------------------------------------------------- /Si_bands/Bandes/INCAR: -------------------------------------------------------------------------------- 1 | Si bulk 2 | Electronic minimization 3 | PREC = Accurate 4 | EDIFF = 1e-6 5 | ENCUT = 400 6 | NELMIN = 6 7 | ICHARG = 11 8 | LORBIT = 11 9 | 10 | Ionic relaxation 11 | NSW = 0 12 | 13 | DOS related values 14 | ISMEAR = 0 15 | SIGMA = 0.05 16 | -------------------------------------------------------------------------------- /Si_bands/Bandes/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoints for bandstructure L-G-X-U K-G 2 | 40 3 | line 4 | reciprocal 5 | 0.50000 0.50000 0.50000 L 6 | 0.00000 0.00000 0.00000 G 7 | 8 | 0.00000 0.00000 0.00000 G 9 | 0.00000 0.50000 0.50000 X 10 | 11 | 0.00000 0.50000 0.50000 X 12 | 0.25000 0.62500 0.62500 U 13 | 14 | 0.37500 0.7500 0.37500 K 15 | 0.00000 0.00000 0.00000 G 16 | -------------------------------------------------------------------------------- /Si_bands/Bandes/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.687168414108E+01 0.68717E+01 -0.27186E+03 2568 0.625E+02 3 | DAV: 2 -0.681849393796E+01 -0.13690E+02 -0.13023E+02 4056 0.680E+01 4 | DAV: 3 -0.700598069501E+01 -0.18749E+00 -0.18749E+00 3328 0.976E+00 5 | DAV: 4 -0.700685105448E+01 -0.87036E-03 -0.87036E-03 4312 0.645E-01 6 | DAV: 5 -0.700685221367E+01 -0.11592E-05 -0.11592E-05 3520 0.162E-02 7 | DAV: 6 -0.700685222974E+01 -0.16073E-07 -0.16073E-07 4248 0.117E-03 8 | 1 F= -.70068522E+01 E0= -.70068522E+01 d E =-.129869E-14 9 | -------------------------------------------------------------------------------- /Si_bands/Bandes/PCDAT: -------------------------------------------------------------------------------- 1 | 1 2 1 0 0.2043979E+02 0.1000000E-03 2 | CAR 3 | unknown system 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.3866700E-09 0.3866700E-09 0.3866700E-09 12 | -------------------------------------------------------------------------------- /Si_bands/Bandes/POSCAR: -------------------------------------------------------------------------------- 1 | Si diamant 2 | 1.0 3 | 3.8666999340 0.0000000000 0.0000000000 4 | 1.9333499670 3.3486603717 0.0000000000 5 | 1.9333499670 1.1162201239 3.1571472756 6 | Si 7 | 2 8 | Direct 9 | 0.125000000 0.125000000 0.125000000 10 | 0.875000000 0.875000000 0.875000000 11 | -------------------------------------------------------------------------------- /Si_bands/Bandes/XDATCAR: -------------------------------------------------------------------------------- 1 | unknown system 2 | 1 3 | 3.866700 0.000000 0.000000 4 | 1.933350 3.348660 0.000000 5 | 1.933350 1.116220 3.157147 6 | Si 7 | 2 8 | Direct configuration= 1 9 | 0.12500000 0.12500000 0.12500000 10 | 0.87500000 0.87500000 0.87500000 11 | -------------------------------------------------------------------------------- /Si_bands/DOS/CONTCAR: -------------------------------------------------------------------------------- 1 | Si diamant 2 | 1.00000000000000 3 | 3.8666999340000001 0.0000000000000000 0.0000000000000000 4 | 1.9333499670000001 3.3486603716999999 0.0000000000000000 5 | 1.9333499670000001 1.1162201239000000 3.1571472755999999 6 | Si 7 | 2 8 | Direct 9 | 0.1250000000000000 0.1250000000000000 0.1250000000000000 10 | 0.8750000000000000 0.8750000000000000 0.8750000000000000 11 | 12 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | -------------------------------------------------------------------------------- /Si_bands/DOS/INCAR: -------------------------------------------------------------------------------- 1 | Si bulk 2 | Electronic minimization 3 | PREC = Accurate 4 | EDIFF = 1e-6 5 | ENCUT = 400 6 | NELMIN = 6 7 | ICHARG = 11 8 | 9 | Ionic relaxation 10 | NSW = 0 11 | 12 | DOS related values 13 | ISMEAR = -5 14 | 15 | Added tags 16 | LORBIT = 11 17 | -------------------------------------------------------------------------------- /Si_bands/DOS/KPOINTS: -------------------------------------------------------------------------------- 1 | pointsk 2 | 0 3 | Gamma 4 | 31 31 31 5 | 0 0 0 6 | ~ 7 | -------------------------------------------------------------------------------- /Si_bands/DOS/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 -0.937265742092E+01 -0.93727E+01 -0.26142E+02 17472 0.535E+01 3 | DAV: 2 -0.108414843029E+02 -0.14688E+01 -0.14688E+01 19088 0.197E+01 4 | DAV: 3 -0.108496354621E+02 -0.81512E-02 -0.81512E-02 18832 0.144E+00 5 | DAV: 4 -0.108496736728E+02 -0.38211E-04 -0.38211E-04 18120 0.911E-02 6 | DAV: 5 -0.108496737368E+02 -0.63922E-07 -0.63922E-07 19272 0.297E-03 7 | DAV: 6 -0.108496737372E+02 -0.47206E-09 -0.47205E-09 17648 0.183E-04 8 | 1 F= -.10849674E+02 E0= -.10849674E+02 d E =0.000000E+00 9 | -------------------------------------------------------------------------------- /Si_bands/DOS/PCDAT: -------------------------------------------------------------------------------- 1 | 1 2 1 0 0.2043979E+02 0.1000000E-03 2 | CAR 3 | unknown system 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.3866700E-09 0.3866700E-09 0.3866700E-09 12 | -------------------------------------------------------------------------------- /Si_bands/DOS/POSCAR: -------------------------------------------------------------------------------- 1 | Si diamant 2 | 1.00000000000000 3 | 3.8666999340000001 0.0000000000000000 0.0000000000000000 4 | 1.9333499670000001 3.3486603716999999 0.0000000000000000 5 | 1.9333499670000001 1.1162201239000000 3.1571472755999999 6 | Si 7 | 2 8 | Direct 9 | 0.1250000000000000 0.1250000000000000 0.1250000000000000 10 | 0.8750000000000000 0.8750000000000000 0.8750000000000000 11 | 12 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | -------------------------------------------------------------------------------- /Si_bands/DOS/XDATCAR: -------------------------------------------------------------------------------- 1 | unknown system 2 | 1 3 | 3.866700 0.000000 0.000000 4 | 1.933350 3.348660 0.000000 5 | 1.933350 1.116220 3.157147 6 | Si 7 | 2 8 | Direct configuration= 1 9 | 0.12500000 0.12500000 0.12500000 10 | 0.87500000 0.87500000 0.87500000 11 | -------------------------------------------------------------------------------- /Si_bands/DOS/vasp.job: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | # options SGE 4 | #$ -q ecpcourt.q 5 | 6 | # dossier de travail (securite) 7 | workdir=$SGE_O_WORKDIR 8 | echo "------------------------------------------------------------" 9 | echo "working directory : " $workdir 10 | echo "cd $workdir" 11 | cd $workdir 12 | 13 | # chargement des libs 14 | source /etc/profile.d/modules.sh 15 | module purge 16 | module load vasp/5.3.2-seq 17 | module list 18 | 19 | # le chemin vers vasp est defini dans le module 20 | echo "vasp : `which vasp`" 21 | echo "------------------------------------------------------------" 22 | 23 | time vasp 24 | 25 | -------------------------------------------------------------------------------- /Si_bands/DOS/vasp.job.o5093702: -------------------------------------------------------------------------------- 1 | ------------------------------------------------------------ 2 | working directory : /home/r/ecp/gvallver/Enseignement/Si/rhombo/DOS 3 | cd /home/r/ecp/gvallver/Enseignement/Si/rhombo/DOS 4 | Currently Loaded Modulefiles: 5 | 1) intel/compiler/64/11.1/075/ifort64-11.1 6 | 2) intel/mkl/em64t/10.2.7/041 7 | 3) intel/compiler+mkl/64/11.1/075 8 | 4) vasp/5.3.2-seq 9 | vasp : /opt/cluster/ecp/VASP/5.3.2-seq/bin/vasp 10 | ------------------------------------------------------------ 11 | vasp.5.3.2 13Sep12 (build Nov 15 2012 16:01:14) complex 12 | 13 | POSCAR found type information on POSCAR Si 14 | POSCAR found : 1 types and 2 ions 15 | LDA part: xc-table for Pade appr. of Perdew 16 | found WAVECAR, reading the header 17 | number of k-points has changed, file: 29 present: 816 18 | trying to continue reading WAVECAR, but it might fail 19 | WARNING: stress and forces are not correct 20 | POSCAR, INCAR and KPOINTS ok, starting setup 21 | FFT: planning ... 22 | reading WAVECAR 23 | the WAVECAR file was read sucessfully 24 | charge-density read from file: unknown 25 | entering main loop 26 | N E dE d eps ncg rms rms(c) 27 | DAV: 1 -0.937265742092E+01 -0.93727E+01 -0.26142E+02 17472 0.535E+01 28 | DAV: 2 -0.108414843029E+02 -0.14688E+01 -0.14688E+01 19088 0.197E+01 29 | DAV: 3 -0.108496354621E+02 -0.81512E-02 -0.81512E-02 18832 0.144E+00 30 | DAV: 4 -0.108496736728E+02 -0.38211E-04 -0.38211E-04 18120 0.911E-02 31 | DAV: 5 -0.108496737368E+02 -0.63922E-07 -0.63922E-07 19272 0.297E-03 32 | DAV: 6 -0.108496737372E+02 -0.47206E-09 -0.47205E-09 17648 0.183E-04 33 | 1 F= -.10849674E+02 E0= -.10849674E+02 d E =0.000000E+00 34 | writing wavefunctions 35 | 36 | real 5m25.213s 37 | user 5m21.386s 38 | sys 0m1.514s 39 | -------------------------------------------------------------------------------- /Si_bands/bands_Si.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gVallverdu/bandstructureplots/2ffa83264c060596c2c3ecdb273467a244e90021/Si_bands/bands_Si.pdf -------------------------------------------------------------------------------- /Si_bands/bands_Si.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gVallverdu/bandstructureplots/2ffa83264c060596c2c3ecdb273467a244e90021/Si_bands/bands_Si.png -------------------------------------------------------------------------------- /Si_bands/bands_Si.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | # -*- coding=utf-8 -*- 3 | 4 | import sys 5 | import numpy as np 6 | 7 | import matplotlib.pyplot as plt 8 | from matplotlib.collections import LineCollection 9 | from matplotlib.gridspec import GridSpec 10 | 11 | from pymatgen.io.vasp.outputs import Vasprun 12 | from pymatgen.electronic_structure.core import Spin, OrbitalType 13 | 14 | 15 | def rgbline(ax, k, e, red, green, blue, alpha=1.): 16 | # creation of segments based on 17 | # http://nbviewer.ipython.org/urls/raw.github.com/dpsanders/matplotlib-examples/master/colorline.ipynb 18 | pts = np.array([k, e]).T.reshape(-1, 1, 2) 19 | seg = np.concatenate([pts[:-1], pts[1:]], axis=1) 20 | 21 | nseg = len(k) - 1 22 | r = [0.5 * (red[i] + red[i + 1]) for i in range(nseg)] 23 | g = [0.5 * (green[i] + green[i + 1]) for i in range(nseg)] 24 | b = [0.5 * (blue[i] + blue[i + 1]) for i in range(nseg)] 25 | a = np.ones(nseg, np.float) * alpha 26 | lc = LineCollection(seg, colors=list(zip(r, g, b, a)), linewidth=2) 27 | ax.add_collection(lc) 28 | 29 | if __name__ == "__main__": 30 | # read data 31 | # --------- 32 | 33 | # kpoints labels 34 | labels = [r"$L$", r"$\Gamma$", r"$X$", r"$U,K$", r"$\Gamma$"] 35 | 36 | # density of states 37 | dosrun = Vasprun("./DOS/vasprun.xml") 38 | spd_dos = dosrun.complete_dos.get_spd_dos() 39 | 40 | # bands 41 | run = Vasprun("./Bandes/vasprun.xml", parse_projected_eigen=True) 42 | bands = run.get_band_structure("./Bandes/KPOINTS", 43 | line_mode=True, 44 | efermi=dosrun.efermi) 45 | 46 | # set up matplotlib plot 47 | # ---------------------- 48 | 49 | # general options for plot 50 | font = {'family': 'serif', 'size': 24} 51 | plt.rc('font', **font) 52 | 53 | # set up 2 graph with aspec ration 2/1 54 | # plot 1: bands diagram 55 | # plot 2: Density of States 56 | gs = GridSpec(1, 2, width_ratios=[2, 1]) 57 | fig = plt.figure(figsize=(11.69, 8.27)) 58 | fig.suptitle("Bands diagram of silicon") 59 | ax1 = plt.subplot(gs[0]) 60 | ax2 = plt.subplot(gs[1]) # , sharey=ax1) 61 | 62 | # set ylim for the plot 63 | # --------------------- 64 | emin = 1e100 65 | emax = -1e100 66 | for spin in bands.bands.keys(): 67 | for b in range(bands.nb_bands): 68 | emin = min(emin, min(bands.bands[spin][b])) 69 | emax = max(emax, max(bands.bands[spin][b])) 70 | 71 | emin -= bands.efermi + 1 72 | emax -= bands.efermi - 1 73 | ax1.set_ylim(emin, emax) 74 | ax2.set_ylim(emin, emax) 75 | 76 | # Band Diagram 77 | # ------------ 78 | name = "Si" 79 | pbands = bands.get_projections_on_elements_and_orbitals({name: ["s", "p", "d"]}) 80 | 81 | # compute s, p, d normalized contributions 82 | contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 3)) 83 | for b in range(bands.nb_bands): 84 | for k in range(len(bands.kpoints)): 85 | sc = pbands[Spin.up][b][k][name]["s"]**2 86 | pc = pbands[Spin.up][b][k][name]["p"]**2 87 | dc = pbands[Spin.up][b][k][name]["d"]**2 88 | tot = sc + pc + dc 89 | if tot != 0.0: 90 | contrib[b, k, 0] = sc / tot 91 | contrib[b, k, 1] = pc / tot 92 | contrib[b, k, 2] = dc / tot 93 | 94 | # plot bands using rgb mapping 95 | for b in range(bands.nb_bands): 96 | rgbline(ax1, 97 | range(len(bands.kpoints)), 98 | [e - bands.efermi for e in bands.bands[Spin.up][b]], 99 | contrib[b, :, 0], 100 | contrib[b, :, 1], 101 | contrib[b, :, 2]) 102 | 103 | # style 104 | ax1.set_xlabel("k-points") 105 | ax1.set_ylabel(r"$E - E_f$ / eV") 106 | ax1.grid() 107 | 108 | # fermi level at 0 109 | ax1.hlines(y=0, xmin=0, xmax=len(bands.kpoints), color="k", lw=2) 110 | 111 | # labels 112 | nlabs = len(labels) 113 | step = len(bands.kpoints) / (nlabs - 1) 114 | for i, lab in enumerate(labels): 115 | ax1.vlines(i * step, emin, emax, "k") 116 | ax1.set_xticks([i * step for i in range(nlabs)]) 117 | ax1.set_xticklabels(labels) 118 | 119 | ax1.set_xlim(0, len(bands.kpoints)) 120 | #ax1.set_title("Bands diagram") 121 | 122 | # Density of states 123 | # ----------------- 124 | 125 | ax2.set_yticklabels([]) 126 | ax2.grid() 127 | ax2.set_xlim(1e-6, 3) 128 | ax2.set_xticklabels([]) 129 | ax2.hlines(y=0, xmin=0, xmax=8, color="k", lw=2) 130 | ax2.set_xlabel("Density of States", labelpad=28) 131 | #ax2.set_title("Density of States") 132 | 133 | # spd contribution 134 | ax2.plot(spd_dos[OrbitalType.s].densities[Spin.up], 135 | dosrun.tdos.energies - dosrun.efermi, 136 | "r-", label="3s", lw=2) 137 | ax2.plot(spd_dos[OrbitalType.p].densities[Spin.up], 138 | dosrun.tdos.energies - dosrun.efermi, 139 | "g-", label="3p", lw=2) 140 | ax2.plot(spd_dos[OrbitalType.d].densities[Spin.up], 141 | dosrun.tdos.energies - dosrun.efermi, 142 | "b-", label="3d", lw=2) 143 | 144 | # total dos 145 | ax2.fill_between(dosrun.tdos.densities[Spin.up], 146 | 0, 147 | dosrun.tdos.energies - dosrun.efermi, 148 | color=(0.7, 0.7, 0.7), 149 | facecolor=(0.7, 0.7, 0.7)) 150 | 151 | ax2.plot(dosrun.tdos.densities[Spin.up], 152 | dosrun.tdos.energies - dosrun.efermi, 153 | color=(0.3, 0.3, 0.3), 154 | label="total DOS") 155 | 156 | # plot format style 157 | # ----------------- 158 | ax2.legend(fancybox=True, shadow=True, prop={'size': 18}) 159 | plt.subplots_adjust(wspace=0) 160 | 161 | # plt.show() 162 | plt.savefig(sys.argv[0].strip(".py") + ".pdf", format="pdf") 163 | -------------------------------------------------------------------------------- /graphene/bands/CONTCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.46380000000000 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | -0.5000000000000000 0.8660200000000001 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 14.0000000000000000 6 | C 7 | 2 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T F 11 | 0.3333332999999996 0.6666667000000004 0.0000000000000000 T T F 12 | 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 | -------------------------------------------------------------------------------- /graphene/bands/EIGENVAL: -------------------------------------------------------------------------------- 1 | 2 2 1 1 2 | 0.9066555E+02 0.2463800E-09 0.2463788E-09 0.3449320E-08 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | "graphene" 6 | 8 90 8 7 | 8 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 9 | 1 -22.914435 10 | 2 -11.007709 11 | 3 -6.400990 12 | 4 -6.400944 13 | 5 -0.110693 14 | 6 0.646442 15 | 7 0.865752 16 | 8 1.091003 17 | 18 | 0.1724138E-01 0.0000000E+00 0.0000000E+00 0.1111111E-01 19 | 1 -22.907393 20 | 2 -10.999252 21 | 3 -6.430235 22 | 4 -6.416377 23 | 5 -0.101140 24 | 6 0.656150 25 | 7 0.875569 26 | 8 1.100792 27 | 28 | 0.3448276E-01 0.0000000E+00 0.0000000E+00 0.1111111E-01 29 | 1 -22.886277 30 | 2 -10.974221 31 | 3 -6.517824 32 | 4 -6.462702 33 | 5 -0.072500 34 | 6 0.685222 35 | 7 0.905020 36 | 8 1.130143 37 | 38 | 0.5172414E-01 0.0000000E+00 0.0000000E+00 0.1111111E-01 39 | 1 -22.851087 40 | 2 -10.932174 41 | 3 -6.660591 42 | 4 -6.537535 43 | 5 -0.024755 44 | 6 0.733724 45 | 7 0.954104 46 | 8 1.179075 47 | 48 | 0.6896552E-01 0.0000000E+00 0.0000000E+00 0.1111111E-01 49 | 1 -22.801844 50 | 2 -10.873453 51 | 3 -6.855390 52 | 4 -6.638722 53 | 5 0.042098 54 | 6 0.801602 55 | 7 1.022823 56 | 8 1.247573 57 | 58 | 0.8620690E-01 0.0000000E+00 0.0000000E+00 0.1111111E-01 59 | 1 -22.738569 60 | 2 -10.797964 61 | 3 -7.097405 62 | 4 -6.762715 63 | 5 0.128061 64 | 6 0.888867 65 | 7 1.111176 66 | 8 1.335642 67 | 68 | 0.1034483E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 69 | 1 -22.661288 70 | 2 -10.705683 71 | 3 -7.381178 72 | 4 -6.905788 73 | 5 0.233133 74 | 6 0.995517 75 | 7 1.219163 76 | 8 1.443283 77 | 78 | 0.1206897E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 79 | 1 -22.570043 80 | 2 -10.597164 81 | 3 -7.701868 82 | 4 -7.064605 83 | 5 0.357304 84 | 6 1.121461 85 | 7 1.346785 86 | 8 1.570469 87 | 88 | 0.1379310E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 89 | 1 -22.464882 90 | 2 -10.472202 91 | 3 -8.054252 92 | 4 -7.234847 93 | 5 0.500552 94 | 6 1.266716 95 | 7 1.494040 96 | 8 1.717207 97 | 98 | 0.1551724E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 99 | 1 -22.345853 100 | 2 -10.331113 101 | 3 -8.433371 102 | 4 -7.413532 103 | 5 0.662863 104 | 6 1.431204 105 | 7 1.660929 106 | 8 1.883478 107 | 108 | 0.1724138E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 109 | 1 -22.213012 110 | 2 -10.174042 111 | 3 -8.833474 112 | 4 -7.597371 113 | 5 0.844225 114 | 6 1.614857 115 | 7 1.847452 116 | 8 2.069264 117 | 118 | 0.1896552E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 119 | 1 -22.066437 120 | 2 -10.001182 121 | 3 -9.251618 122 | 4 -7.783660 123 | 5 1.044596 124 | 6 1.817556 125 | 7 2.053607 126 | 8 2.274532 127 | 128 | 0.2068966E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 129 | 1 -21.906203 130 | 2 -9.812707 131 | 3 -9.683602 132 | 4 -7.969684 133 | 5 1.263931 134 | 6 2.039079 135 | 7 2.279393 136 | 8 2.499211 137 | 138 | 0.2241379E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 139 | 1 -21.732402 140 | 2 -10.125902 141 | 3 -9.609217 142 | 4 -8.152750 143 | 5 1.502182 144 | 6 2.278884 145 | 7 2.524810 146 | 8 2.743113 147 | 148 | 0.2413793E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 149 | 1 -21.545143 150 | 2 -10.575835 151 | 3 -9.391036 152 | 4 -8.331631 153 | 5 1.759283 154 | 6 2.535561 155 | 7 2.789855 156 | 8 3.005610 157 | 158 | 0.2586207E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 159 | 1 -21.344553 160 | 2 -11.030812 161 | 3 -9.158658 162 | 4 -8.504484 163 | 5 2.035117 164 | 6 2.802782 165 | 7 3.074523 166 | 8 3.281535 167 | 168 | 0.2758621E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 169 | 1 -21.130765 170 | 2 -11.488545 171 | 3 -8.912722 172 | 4 -8.669960 173 | 5 2.329575 174 | 6 2.991557 175 | 7 3.296782 176 | 8 3.378804 177 | 178 | 0.2931034E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 179 | 1 -20.903966 180 | 2 -11.947254 181 | 3 -8.826805 182 | 4 -8.654063 183 | 5 2.642354 184 | 6 2.655918 185 | 7 3.479537 186 | 8 3.702667 187 | 188 | 0.3103448E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 189 | 1 -20.664343 190 | 2 -12.404952 191 | 3 -8.974010 192 | 4 -8.383455 193 | 5 2.189389 194 | 6 2.973070 195 | 7 3.802422 196 | 8 4.045948 197 | 198 | 0.3275862E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 199 | 1 -20.412139 200 | 2 -12.859927 201 | 3 -9.110558 202 | 4 -8.102523 203 | 5 1.713585 204 | 6 3.320672 205 | 7 4.153972 206 | 8 4.391920 207 | 208 | 0.3448276E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 209 | 1 -20.147693 210 | 2 -13.311009 211 | 3 -9.236247 212 | 4 -7.813009 213 | 5 1.239306 214 | 6 3.681402 215 | 7 4.335295 216 | 8 4.526717 217 | 218 | 0.3620690E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 219 | 1 -19.871383 220 | 2 -13.756717 221 | 3 -9.350125 222 | 4 -7.517142 223 | 5 0.772467 224 | 6 4.029121 225 | 7 4.320938 226 | 8 4.919076 227 | 228 | 0.3793103E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 229 | 1 -19.583809 230 | 2 -14.195573 231 | 3 -9.451821 232 | 4 -7.218083 233 | 5 0.318829 234 | 6 4.163392 235 | 7 4.542505 236 | 8 5.330259 237 | 238 | 0.3965517E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 239 | 1 -19.285763 240 | 2 -14.625927 241 | 3 -9.540625 242 | 4 -6.920097 243 | 5 -0.115095 244 | 6 4.143084 245 | 7 4.942327 246 | 8 5.759841 247 | 248 | 0.4137931E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 249 | 1 -18.978594 250 | 2 -15.046094 251 | 3 -9.616473 252 | 4 -6.629581 253 | 5 -0.522821 254 | 6 4.111178 255 | 7 5.377477 256 | 8 6.207321 257 | 258 | 0.4310345E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 259 | 1 -18.664671 260 | 2 -15.453025 261 | 3 -9.678602 262 | 4 -6.355805 263 | 5 -0.893624 264 | 6 4.082060 265 | 7 5.833744 266 | 8 6.672157 267 | 268 | 0.4482759E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 269 | 1 -18.348862 270 | 2 -15.841645 271 | 3 -9.727396 272 | 4 -6.111580 273 | 5 -1.214279 274 | 6 4.058217 275 | 7 6.308142 276 | 8 7.153441 277 | 278 | 0.4655172E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 279 | 1 -18.042807 280 | 2 -16.199816 281 | 3 -9.762400 282 | 4 -5.913959 283 | 5 -1.467305 284 | 6 4.041069 285 | 7 6.799239 286 | 8 7.649874 287 | 288 | 0.4827586E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 289 | 1 -17.780804 290 | 2 -16.493078 291 | 3 -9.783332 292 | 4 -5.782941 293 | 5 -1.631106 294 | 6 4.030965 295 | 7 7.304502 296 | 8 8.157868 297 | 298 | 0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 299 | 1 -17.661281 300 | 2 -16.623082 301 | 3 -9.790335 302 | 4 -5.736920 303 | 5 -1.688085 304 | 6 4.027532 305 | 7 7.756077 306 | 8 7.909508 307 | 308 | 0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 309 | 1 -17.661281 310 | 2 -16.623082 311 | 3 -9.790335 312 | 4 -5.736920 313 | 5 -1.688085 314 | 6 4.027532 315 | 7 7.756050 316 | 8 7.909463 317 | 318 | 0.4942529E+00 0.1149425E-01 0.0000000E+00 0.1111111E-01 319 | 1 -17.659268 320 | 2 -16.621093 321 | 3 -9.800987 322 | 4 -5.733830 323 | 5 -1.688697 324 | 6 4.041866 325 | 7 7.758819 326 | 8 7.912392 327 | 328 | 0.4885057E+00 0.2298850E-01 0.0000000E+00 0.1111111E-01 329 | 1 -17.653230 330 | 2 -16.615072 331 | 3 -9.832723 332 | 4 -5.725059 333 | 5 -1.690576 334 | 6 4.084929 335 | 7 7.767129 336 | 8 7.921253 337 | 338 | 0.4827586E+00 0.3448276E-01 0.0000000E+00 0.1111111E-01 339 | 1 -17.643221 340 | 2 -16.605104 341 | 3 -9.885452 342 | 4 -5.710745 343 | 5 -1.693904 344 | 6 4.156063 345 | 7 7.780852 346 | 8 7.935954 347 | 348 | 0.4770115E+00 0.4597701E-01 0.0000000E+00 0.1111111E-01 349 | 1 -17.629144 350 | 2 -16.591226 351 | 3 -9.957930 352 | 4 -5.690950 353 | 5 -1.698837 354 | 6 4.254429 355 | 7 7.800153 356 | 8 7.956451 357 | 358 | 0.4712644E+00 0.5747126E-01 0.0000000E+00 0.1111111E-01 359 | 1 -17.611061 360 | 2 -16.573419 361 | 3 -10.049536 362 | 4 -5.665287 363 | 5 -1.705466 364 | 6 4.379275 365 | 7 7.824877 366 | 8 7.982804 367 | 368 | 0.4655172E+00 0.6896551E-01 0.0000000E+00 0.1111111E-01 369 | 1 -17.588946 370 | 2 -16.551710 371 | 3 -10.158884 372 | 4 -5.633874 373 | 5 -1.714018 374 | 6 4.529200 375 | 7 7.855053 376 | 8 8.015000 377 | 378 | 0.4597701E+00 0.8045976E-01 0.0000000E+00 0.1111111E-01 379 | 1 -17.562823 380 | 2 -16.526199 381 | 3 -10.284974 382 | 4 -5.596888 383 | 5 -1.725182 384 | 6 4.702580 385 | 7 7.890556 386 | 8 8.052950 387 | 388 | 0.4540230E+00 0.9195401E-01 0.0000000E+00 0.1111111E-01 389 | 1 -17.532671 390 | 2 -16.496852 391 | 3 -10.425836 392 | 4 -5.553998 393 | 5 -1.738285 394 | 6 4.898394 395 | 7 7.931405 396 | 8 8.096734 397 | 398 | 0.4482759E+00 0.1034483E+00 0.0000000E+00 0.1111111E-01 399 | 1 -17.498482 400 | 2 -16.463890 401 | 3 -10.580533 402 | 4 -5.505430 403 | 5 -1.754293 404 | 6 5.114591 405 | 7 7.977555 406 | 8 8.146175 407 | 408 | 0.4425287E+00 0.1149425E+00 0.0000000E+00 0.1111111E-01 409 | 1 -17.460294 410 | 2 -16.427368 411 | 3 -10.747559 412 | 4 -5.451501 413 | 5 -1.774041 414 | 6 5.349173 415 | 7 8.028793 416 | 8 8.201400 417 | 418 | 0.4367816E+00 0.1264368E+00 0.0000000E+00 0.1111111E-01 419 | 1 -17.418111 420 | 2 -16.387463 421 | 3 -10.925319 422 | 4 -5.391772 423 | 5 -1.796941 424 | 6 5.600854 425 | 7 8.085133 426 | 8 8.262869 427 | 428 | 0.4310345E+00 0.1379310E+00 0.0000000E+00 0.1111111E-01 429 | 1 -17.371916 430 | 2 -16.344234 431 | 3 -11.112207 432 | 4 -5.326154 433 | 5 -1.823925 434 | 6 5.867679 435 | 7 8.146265 436 | 8 8.335511 437 | 438 | 0.4252873E+00 0.1494253E+00 0.0000000E+00 0.1111111E-01 439 | 1 -17.321702 440 | 2 -16.297948 441 | 3 -11.306828 442 | 4 -5.254984 443 | 5 -1.855851 444 | 6 6.148099 445 | 7 8.212426 446 | 8 8.382559 447 | 448 | 0.4195402E+00 0.1609195E+00 0.0000000E+00 0.1111111E-01 449 | 1 -17.267501 450 | 2 -16.248812 451 | 3 -11.508063 452 | 4 -5.178258 453 | 5 -1.893525 454 | 6 6.439353 455 | 7 8.282718 456 | 8 8.298310 457 | 458 | 0.4137931E+00 0.1724138E+00 0.0000000E+00 0.1111111E-01 459 | 1 -17.209321 460 | 2 -16.197240 461 | 3 -11.714342 462 | 4 -5.095973 463 | 5 -1.936791 464 | 6 6.739825 465 | 7 8.209208 466 | 8 8.360729 467 | 468 | 0.4080460E+00 0.1839080E+00 0.0000000E+00 0.1111111E-01 469 | 1 -17.147100 470 | 2 -16.143536 471 | 3 -11.924186 472 | 4 -5.007791 473 | 5 -1.986319 474 | 6 7.047451 475 | 7 8.112935 476 | 8 8.465903 477 | 478 | 0.4022988E+00 0.1954023E+00 0.0000000E+00 0.1111111E-01 479 | 1 -17.080922 480 | 2 -16.088325 481 | 3 -12.136240 482 | 4 -4.914396 483 | 5 -2.043141 484 | 6 7.359041 485 | 7 8.011583 486 | 8 8.519524 487 | 488 | 0.3965517E+00 0.2068965E+00 0.0000000E+00 0.1111111E-01 489 | 1 -17.010734 490 | 2 -16.032301 491 | 3 -12.348811 492 | 4 -4.815518 493 | 5 -2.106791 494 | 6 7.673227 495 | 7 7.909328 496 | 8 8.611235 497 | 498 | 0.3908046E+00 0.2183908E+00 0.0000000E+00 0.1111111E-01 499 | 1 -16.936588 500 | 2 -15.976239 501 | 3 -12.560418 502 | 4 -4.710976 503 | 5 -2.178428 504 | 6 7.807983 505 | 7 7.984926 506 | 8 8.694202 507 | 508 | 0.3850574E+00 0.2298850E+00 0.0000000E+00 0.1111111E-01 509 | 1 -16.858448 510 | 2 -15.921474 511 | 3 -12.769038 512 | 4 -4.600834 513 | 5 -2.258268 514 | 6 7.710259 515 | 7 8.289017 516 | 8 8.783688 517 | 518 | 0.3793103E+00 0.2413793E+00 0.0000000E+00 0.1111111E-01 519 | 1 -16.776360 520 | 2 -15.869710 521 | 3 -12.972392 522 | 4 -4.484875 523 | 5 -2.346337 524 | 6 7.618420 525 | 7 8.577659 526 | 8 8.876442 527 | 528 | 0.3735632E+00 0.2528735E+00 0.0000000E+00 0.1111111E-01 529 | 1 -16.690298 530 | 2 -15.823150 531 | 3 -13.167826 532 | 4 -4.364155 533 | 5 -2.443969 534 | 6 7.534311 535 | 7 8.850085 536 | 8 8.971356 537 | 538 | 0.3678161E+00 0.2643678E+00 0.0000000E+00 0.1111111E-01 539 | 1 -16.600303 540 | 2 -15.784801 541 | 3 -13.351636 542 | 4 -4.237864 543 | 5 -2.550111 544 | 6 7.459724 545 | 7 9.060892 546 | 8 9.065166 547 | 548 | 0.3620689E+00 0.2758620E+00 0.0000000E+00 0.1111111E-01 549 | 1 -16.506353 550 | 2 -15.758727 551 | 3 -13.519497 552 | 4 -4.106366 553 | 5 -2.665379 554 | 6 7.395713 555 | 7 9.154574 556 | 8 9.252499 557 | 558 | 0.3563218E+00 0.2873563E+00 0.0000000E+00 0.1111111E-01 559 | 1 -16.408451 560 | 2 -15.749825 561 | 3 -13.665966 562 | 4 -3.969496 563 | 5 -2.789495 564 | 6 7.343158 565 | 7 9.244581 566 | 8 9.368795 567 | 568 | 0.3505747E+00 0.2988505E+00 0.0000000E+00 0.1111111E-01 569 | 1 -16.306649 570 | 2 -15.763577 571 | 3 -13.785533 572 | 4 -3.827325 573 | 5 -2.922240 574 | 6 7.302484 575 | 7 9.330499 576 | 8 9.466720 577 | 578 | 0.3448276E+00 0.3103448E+00 0.0000000E+00 0.1111111E-01 579 | 1 -16.200938 580 | 2 -15.804845 581 | 3 -13.872759 582 | 4 -3.680490 583 | 5 -3.063554 584 | 6 7.273860 585 | 7 9.411112 586 | 8 9.538857 587 | 588 | 0.3390804E+00 0.3218390E+00 0.0000000E+00 0.1111111E-01 589 | 1 -16.091345 590 | 2 -15.876353 591 | 3 -13.924620 592 | 4 -3.527825 593 | 5 -3.212544 594 | 6 7.257115 595 | 7 9.483472 596 | 8 9.571729 597 | 598 | 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.1111111E-01 599 | 1 -15.977866 600 | 2 -15.977768 601 | 3 -13.941389 602 | 4 -3.369968 603 | 5 -3.369893 604 | 6 7.251678 605 | 7 9.547376 606 | 8 9.553936 607 | 608 | 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.1111111E-01 609 | 1 -15.977866 610 | 2 -15.977768 611 | 3 -13.941389 612 | 4 -3.369968 613 | 5 -3.369893 614 | 6 7.251678 615 | 7 9.547373 616 | 8 9.547844 617 | 618 | 0.3218390E+00 0.3218390E+00 0.0000000E+00 0.1111111E-01 619 | 1 -16.255126 620 | 2 -15.739311 621 | 3 -13.883614 622 | 4 -3.703596 623 | 5 -3.038758 624 | 6 7.270993 625 | 7 9.284959 626 | 8 9.650147 627 | 628 | 0.3103448E+00 0.3103448E+00 0.0000000E+00 0.1111111E-01 629 | 1 -16.598276 630 | 2 -15.485391 631 | 3 -13.736860 632 | 4 -4.060593 633 | 5 -2.687978 634 | 6 7.319090 635 | 7 8.818550 636 | 8 9.700009 637 | 638 | 0.2988505E+00 0.2988505E+00 0.0000000E+00 0.1111111E-01 639 | 1 -16.974954 640 | 2 -15.216340 641 | 3 -13.532486 642 | 4 -4.435574 643 | 5 -2.318105 644 | 6 7.372276 645 | 7 8.268784 646 | 8 9.673441 647 | 648 | 0.2873563E+00 0.2873563E+00 0.0000000E+00 0.1111111E-01 649 | 1 -17.365453 650 | 2 -14.932341 651 | 3 -13.289274 652 | 4 -4.823601 653 | 5 -1.929750 654 | 6 7.386524 655 | 7 7.693405 656 | 8 9.045909 657 | 658 | 0.2758620E+00 0.2758620E+00 0.0000000E+00 0.1111111E-01 659 | 1 -17.758584 660 | 2 -14.633564 661 | 3 -13.018021 662 | 4 -5.219115 663 | 5 -1.522126 664 | 6 7.116743 665 | 7 7.291230 666 | 8 8.416327 667 | 668 | 0.2643678E+00 0.2643678E+00 0.0000000E+00 0.1111111E-01 669 | 1 -18.147885 670 | 2 -14.320231 671 | 3 -12.725344 672 | 4 -5.618437 673 | 5 -1.098067 674 | 6 6.549945 675 | 7 7.031211 676 | 8 7.789297 677 | 678 | 0.2528735E+00 0.2528735E+00 0.0000000E+00 0.1111111E-01 679 | 1 -18.529268 680 | 2 -13.992804 681 | 3 -12.415260 682 | 4 -6.016820 683 | 5 -0.657553 684 | 6 5.999041 685 | 7 6.638293 686 | 8 7.200561 687 | 688 | 0.2413793E+00 0.2413793E+00 0.0000000E+00 0.1111111E-01 689 | 1 -18.900162 690 | 2 -13.651584 691 | 3 -12.091096 692 | 4 -6.411663 693 | 5 -0.201772 694 | 6 5.467131 695 | 7 6.182734 696 | 8 6.637878 697 | 698 | 0.2298850E+00 0.2298850E+00 0.0000000E+00 0.1111111E-01 699 | 1 -19.258696 700 | 2 -13.297106 701 | 3 -11.754992 702 | 4 -6.799233 703 | 5 0.268342 704 | 6 4.956330 705 | 7 5.709772 706 | 8 6.101331 707 | 708 | 0.2183908E+00 0.2183908E+00 0.0000000E+00 0.1111111E-01 709 | 1 -19.603525 710 | 2 -12.929784 711 | 3 -11.409173 712 | 4 -7.177494 713 | 5 0.750951 714 | 6 4.467941 715 | 7 5.240501 716 | 8 5.590928 717 | 718 | 0.2068965E+00 0.2068965E+00 0.0000000E+00 0.1111111E-01 719 | 1 -19.933706 720 | 2 -12.550469 721 | 3 -11.055819 722 | 4 -7.544523 723 | 5 1.243886 724 | 6 4.002713 725 | 7 4.784749 726 | 8 5.106674 727 | 728 | 0.1954023E+00 0.1954023E+00 0.0000000E+00 0.1111111E-01 729 | 1 -20.248455 730 | 2 -12.159934 731 | 3 -10.696949 732 | 4 -7.898268 733 | 5 1.746832 734 | 6 3.561291 735 | 7 4.347511 736 | 8 4.648582 737 | 738 | 0.1839080E+00 0.1839080E+00 0.0000000E+00 0.1111111E-01 739 | 1 -20.547164 740 | 2 -11.758845 741 | 3 -10.334644 742 | 4 -8.237154 743 | 5 2.258364 744 | 6 3.144105 745 | 7 3.931475 746 | 8 4.216650 747 | 748 | 0.1724138E+00 0.1724138E+00 0.0000000E+00 0.1111111E-01 749 | 1 -20.829343 750 | 2 -11.348760 751 | 3 -9.971204 752 | 4 -8.559907 753 | 5 2.751468 754 | 6 2.772513 755 | 7 3.538174 756 | 8 3.810893 757 | 758 | 0.1609195E+00 0.1609195E+00 0.0000000E+00 0.1111111E-01 759 | 1 -21.094599 760 | 2 -10.930831 761 | 3 -9.608902 762 | 4 -8.865420 763 | 5 2.383605 764 | 6 3.168600 765 | 7 3.330339 766 | 8 3.431367 767 | 768 | 0.1494253E+00 0.1494253E+00 0.0000000E+00 0.1111111E-01 769 | 1 -21.342602 770 | 2 -10.506926 771 | 3 -9.250633 772 | 4 -9.152857 773 | 5 2.040704 774 | 6 2.823339 775 | 7 3.077889 776 | 8 3.294336 777 | 778 | 0.1379310E+00 0.1379310E+00 0.0000000E+00 0.1111111E-01 779 | 1 -21.573076 780 | 2 -10.079130 781 | 3 -9.421425 782 | 4 -8.899144 783 | 5 1.722888 784 | 6 2.502834 785 | 7 2.750651 786 | 8 2.968707 787 | 788 | 0.1264368E+00 0.1264368E+00 0.0000000E+00 0.1111111E-01 789 | 1 -21.785791 790 | 2 -9.670434 791 | 3 -9.649976 792 | 4 -8.557369 793 | 5 1.430287 794 | 6 2.207391 795 | 7 2.449591 796 | 8 2.669015 797 | 798 | 0.1149425E+00 0.1149425E+00 0.0000000E+00 0.1111111E-01 799 | 1 -21.980545 800 | 2 -9.899279 801 | 3 -9.222399 802 | 4 -8.228857 803 | 5 1.162990 804 | 6 1.937226 805 | 7 2.174708 806 | 8 2.395302 807 | 808 | 0.1034483E+00 0.1034483E+00 0.0000000E+00 0.1111111E-01 809 | 1 -22.157179 810 | 2 -10.107797 811 | 3 -8.800920 812 | 4 -7.916541 813 | 5 0.921048 814 | 6 1.692445 815 | 7 1.926005 816 | 8 2.147583 817 | 818 | 0.9195401E-01 0.9195401E-01 0.0000000E+00 0.1111111E-01 819 | 1 -22.315549 820 | 2 -10.295119 821 | 3 -8.389756 822 | 4 -7.624429 823 | 5 0.704523 824 | 6 1.473240 825 | 7 1.703481 826 | 8 1.925901 827 | 828 | 0.8045976E-01 0.8045976E-01 0.0000000E+00 0.1111111E-01 829 | 1 -22.455548 830 | 2 -10.461266 831 | 3 -7.994773 832 | 4 -7.356057 833 | 5 0.513430 834 | 6 1.279643 835 | 7 1.507137 836 | 8 1.730260 837 | 838 | 0.6896551E-01 0.6896551E-01 0.0000000E+00 0.1111111E-01 839 | 1 -22.577063 840 | 2 -10.605603 841 | 3 -7.623381 842 | 4 -7.114634 843 | 5 0.347818 844 | 6 1.111777 845 | 7 1.336972 846 | 8 1.560689 847 | 848 | 0.5747126E-01 0.5747126E-01 0.0000000E+00 0.1111111E-01 849 | 1 -22.680018 850 | 2 -10.728151 851 | 3 -7.284608 852 | 4 -6.904137 853 | 5 0.207687 854 | 6 0.969654 855 | 7 1.192987 856 | 8 1.417187 857 | 858 | 0.4597701E-01 0.4597701E-01 0.0000000E+00 0.1111111E-01 859 | 1 -22.764342 860 | 2 -10.828775 861 | 3 -6.986617 862 | 4 -6.727264 863 | 5 0.093047 864 | 6 0.853308 865 | 7 1.075182 866 | 8 1.299761 867 | 868 | 0.3448276E-01 0.3448276E-01 0.0000000E+00 0.1111111E-01 869 | 1 -22.829980 870 | 2 -10.907093 871 | 3 -6.740418 872 | 4 -6.586126 873 | 5 0.003899 874 | 6 0.762803 875 | 7 0.983556 876 | 8 1.208428 877 | 878 | 0.2298850E-01 0.2298850E-01 0.0000000E+00 0.1111111E-01 879 | 1 -22.876890 880 | 2 -10.962973 881 | 3 -6.555299 882 | 4 -6.483956 883 | 5 -0.059761 884 | 6 0.698162 885 | 7 0.918109 886 | 8 1.143193 887 | 888 | 0.1149425E-01 0.1149425E-01 0.0000000E+00 0.1111111E-01 889 | 1 -22.905047 890 | 2 -10.996458 891 | 3 -6.439916 892 | 4 -6.421710 893 | 5 -0.097957 894 | 6 0.659383 895 | 7 0.878841 896 | 8 1.104054 897 | 898 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1111111E-01 899 | 1 -22.914435 900 | 2 -11.007709 901 | 3 -6.400990 902 | 4 -6.400944 903 | 5 -0.110693 904 | 6 0.646442 905 | 7 0.865752 906 | 8 1.091003 907 | -------------------------------------------------------------------------------- /graphene/bands/INCAR: -------------------------------------------------------------------------------- 1 | graphene 2 | SYSTEM = "graphene" 3 | 4 | Electronic minimization 5 | NELMIN = 4 6 | ISMEAR = 1 7 | SIGMA = 0.2 8 | SYMPREC = 1.E-7 9 | EDIFF = 1.E-6 10 | PREC = Accurate 11 | LORBIT = 11 12 | ICHARG = 11 13 | 14 | Ionic minimization 15 | NSW = 0 16 | 17 | -------------------------------------------------------------------------------- /graphene/bands/KPOINTS: -------------------------------------------------------------------------------- 1 | calcul des bandes graphene G - M - K - G 2 | 30 3 | Line-mode 4 | rec 5 | 0. 0. 0. ! G 6 | 0.5 0. 0. ! M 7 | 8 | 0.5 0. 0. ! M 9 | 0.3333333 0.3333333 0. ! K 10 | 11 | 0.3333333 0.3333333 0. ! K 12 | 0. 0. 0. ! G 13 | 14 | -------------------------------------------------------------------------------- /graphene/bands/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.264687100915E+02 0.26469E+02 -0.24414E+03 1728 0.545E+02 3 | DAV: 2 -0.141306805893E+02 -0.40599E+02 -0.29970E+02 2344 0.787E+01 4 | DAV: 3 -0.172710425109E+02 -0.31404E+01 -0.28960E+01 1952 0.362E+01 5 | DAV: 4 -0.173300422651E+02 -0.59000E-01 -0.58971E-01 2296 0.402E+00 6 | DAV: 5 -0.173311980670E+02 -0.11558E-02 -0.11558E-02 2272 0.375E-01 7 | DAV: 6 -0.173312265241E+02 -0.28457E-04 -0.28457E-04 2432 0.434E-02 8 | DAV: 7 -0.173312266628E+02 -0.13874E-06 -0.13890E-06 2240 0.341E-03 9 | 1 F= -.17331227E+02 E0= -.17330735E+02 d E =-.147622E-02 10 | -------------------------------------------------------------------------------- /graphene/bands/PCDAT: -------------------------------------------------------------------------------- 1 | 1 2 1 0 0.9066555E+02 0.1000000E-03 2 | CAR 3 | "graphene" 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.2463800E-09 0.2463789E-09 0.3449320E-08 12 | -------------------------------------------------------------------------------- /graphene/bands/POSCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.46380000000000 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | -0.5000000000000000 0.8660200000000001 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 14.0000000000000000 6 | C 7 | 2 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T F 11 | 0.3333332999999996 0.6666667000000004 0.0000000000000000 T T F 12 | 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 | -------------------------------------------------------------------------------- /graphene/bands/XDATCAR: -------------------------------------------------------------------------------- 1 | "graphene" 2 | 1 3 | 2.463800 0.000000 0.000000 4 | -1.231900 2.133700 0.000000 5 | 0.000000 0.000000 34.493200 6 | C 7 | 2 8 | Direct configuration= 1 9 | 0.00000000 0.00000000 0.00000000 10 | 0.33333330 0.66666670 0.00000000 11 | -------------------------------------------------------------------------------- /graphene/dos/CONTCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.46380000000000 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | -0.5000000000000000 0.8660200000000001 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 14.0000000000000000 6 | C 7 | 2 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T F 11 | 0.3333332999999996 0.6666667000000004 0.0000000000000000 T T F 12 | 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 | -------------------------------------------------------------------------------- /graphene/dos/INCAR: -------------------------------------------------------------------------------- 1 | graphene 2 | SYSTEM = "graphene" 3 | 4 | Electronic minimization 5 | NELMIN = 4 6 | ISMEAR = -5 7 | SYMPREC = 1.E-7 8 | EDIFF = 1.E-6 9 | PREC = Accurate 10 | NEDOS = 2000 11 | LORBIT = 11 12 | 13 | Ionic minimization 14 | NSW = 0 15 | 16 | -------------------------------------------------------------------------------- /graphene/dos/KPOINTS: -------------------------------------------------------------------------------- 1 | 6 pts k 2 | 0 3 | Gamma 4 | 41 41 1 5 | 0 0 0 6 | -------------------------------------------------------------------------------- /graphene/dos/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.268725739228E+02 0.26873E+02 -0.28093E+03 17920 0.580E+02 3 | DAV: 2 -0.167908025806E+02 -0.43663E+02 -0.37745E+02 20760 0.104E+02 4 | DAV: 3 -0.196834929027E+02 -0.28927E+01 -0.27223E+01 19736 0.337E+01 5 | DAV: 4 -0.197360282248E+02 -0.52535E-01 -0.52535E-01 22464 0.311E+00 6 | DAV: 5 -0.197365565582E+02 -0.52833E-03 -0.52833E-03 19536 0.166E-01 0.552E+00 7 | DAV: 6 -0.188210774139E+02 0.91548E+00 -0.88533E-01 17624 0.675E+00 0.291E+00 8 | DAV: 7 -0.184689081580E+02 0.35217E+00 -0.10521E+00 21240 0.721E+00 0.500E-01 9 | DAV: 8 -0.184592635396E+02 0.96446E-02 -0.94728E-03 21912 0.869E-01 0.874E-02 10 | DAV: 9 -0.184571980634E+02 0.20655E-02 -0.17277E-03 22968 0.238E-01 0.609E-02 11 | DAV: 10 -0.184559023044E+02 0.12958E-02 -0.17307E-03 20168 0.205E-01 0.274E-02 12 | DAV: 11 -0.184561922723E+02 -0.28997E-03 -0.33632E-04 19416 0.906E-02 0.132E-02 13 | DAV: 12 -0.184568561103E+02 -0.66384E-03 -0.51278E-05 17840 0.415E-02 0.833E-03 14 | DAV: 13 -0.184575601555E+02 -0.70405E-03 -0.12726E-04 16208 0.434E-02 0.322E-03 15 | DAV: 14 -0.184576993881E+02 -0.13923E-03 -0.97534E-06 21008 0.158E-02 0.225E-03 16 | DAV: 15 -0.184577527543E+02 -0.53366E-04 -0.80444E-06 22136 0.121E-02 0.905E-04 17 | DAV: 16 -0.184577776998E+02 -0.24945E-04 -0.35634E-07 25416 0.325E-03 0.327E-04 18 | DAV: 17 -0.184577821769E+02 -0.44771E-05 -0.20715E-07 17120 0.211E-03 0.240E-04 19 | DAV: 18 -0.184577847901E+02 -0.26133E-05 -0.43914E-08 17888 0.124E-03 0.812E-05 20 | DAV: 19 -0.184577853077E+02 -0.51757E-06 -0.39956E-09 19920 0.506E-04 21 | 1 F= -.18457785E+02 E0= -.18457785E+02 d E =0.000000E+00 22 | -------------------------------------------------------------------------------- /graphene/dos/PCDAT: -------------------------------------------------------------------------------- 1 | 1 2 1 0 0.9066555E+02 0.1000000E-03 2 | CAR 3 | "graphene" 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 0 11 | 0.5000000E-15 0.2463800E-09 0.2463789E-09 0.3449320E-08 12 | -------------------------------------------------------------------------------- /graphene/dos/POSCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.46380000000000 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | -0.5000000000000000 0.8660200000000001 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 14.0000000000000000 6 | C 7 | 2 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T F 11 | 0.3333332999999996 0.6666667000000004 0.0000000000000000 T T F 12 | 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 | -------------------------------------------------------------------------------- /graphene/dos/XDATCAR: -------------------------------------------------------------------------------- 1 | "graphene" 2 | 1 3 | 2.463800 0.000000 0.000000 4 | -1.231900 2.133700 0.000000 5 | 0.000000 0.000000 34.493200 6 | C 7 | 2 8 | Direct configuration= 1 9 | 0.00000000 0.00000000 0.00000000 10 | 0.33333330 0.66666670 0.00000000 11 | -------------------------------------------------------------------------------- /graphene/graphene.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gVallverdu/bandstructureplots/2ffa83264c060596c2c3ecdb273467a244e90021/graphene/graphene.pdf -------------------------------------------------------------------------------- /graphene/graphene.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gVallverdu/bandstructureplots/2ffa83264c060596c2c3ecdb273467a244e90021/graphene/graphene.png -------------------------------------------------------------------------------- /graphene/graphene.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | # -*- coding=utf-8 -*- 3 | 4 | import sys 5 | 6 | import numpy as np 7 | from numpy import array as npa 8 | 9 | import matplotlib.pyplot as plt 10 | from matplotlib.collections import LineCollection 11 | from matplotlib.gridspec import GridSpec 12 | 13 | import pymatgen as mg 14 | from pymatgen.io.vasp.outputs import Vasprun, Procar 15 | from pymatgen.symmetry.bandstructure import HighSymmKpath 16 | from pymatgen.electronic_structure.core import Spin, Orbital 17 | 18 | 19 | def rgbline(ax, k, e, red, green, blue, alpha=1.): 20 | # creation of segments based on 21 | # http://nbviewer.ipython.org/urls/raw.github.com/dpsanders/matplotlib-examples/master/colorline.ipynb 22 | pts = np.array([k, e]).T.reshape(-1, 1, 2) 23 | seg = np.concatenate([pts[:-1], pts[1:]], axis=1) 24 | 25 | nseg = len(k) - 1 26 | r = [0.5 * (red[i] + red[i + 1]) for i in range(nseg)] 27 | g = [0.5 * (green[i] + green[i + 1]) for i in range(nseg)] 28 | b = [0.5 * (blue[i] + blue[i + 1]) for i in range(nseg)] 29 | a = np.ones(nseg, np.float) * alpha 30 | lc = LineCollection(seg, colors=list(zip(r, g, b, a)), linewidth=2) 31 | ax.add_collection(lc) 32 | 33 | if __name__ == "__main__": 34 | # read data 35 | # --------- 36 | 37 | # kpoints labels 38 | path = HighSymmKpath(mg.Structure.from_file("./opt/CONTCAR")).kpath["path"] 39 | labels = [r"$%s$" % lab for lab in path[0][0:4]] 40 | 41 | # bands 42 | bands = Vasprun("./bands/vasprun.xml").get_band_structure("./bands/KPOINTS", line_mode=True) 43 | 44 | # projected bands 45 | data = Procar("./bands/PROCAR").data 46 | 47 | # density of state 48 | dosrun = Vasprun("./dos/vasprun.xml") 49 | 50 | # set up matplotlib plot 51 | # ---------------------- 52 | 53 | # general options for plot 54 | font = {'family': 'serif', 'size': 24} 55 | plt.rc('font', **font) 56 | 57 | # set up 2 graph with aspec ration 2/1 58 | # plot 1: bands diagram 59 | # plot 2: Density of State 60 | gs = GridSpec(1, 2, width_ratios=[2, 1]) 61 | fig = plt.figure(figsize=(11.69, 8.27)) 62 | fig.suptitle("Bands diagram of graphene") 63 | ax1 = plt.subplot(gs[0]) 64 | ax2 = plt.subplot(gs[1]) # , sharey=ax1) 65 | 66 | # set ylim for the plot 67 | # --------------------- 68 | emin = 1e100 69 | emax = -1e100 70 | for spin in bands.bands.keys(): 71 | for b in range(bands.nb_bands): 72 | emin = min(emin, min(bands.bands[spin][b])) 73 | emax = max(emax, max(bands.bands[spin][b])) 74 | 75 | emin -= bands.efermi + 1 76 | emax -= bands.efermi - 1 77 | ax1.set_ylim(emin, emax) 78 | ax2.set_ylim(emin, emax) 79 | 80 | # Band Diagram 81 | # ------------ 82 | 83 | # sum up contribution over carbon atoms 84 | data = data[Spin.up].sum(axis=2) 85 | 86 | # sum up px and py contributions and normalize contributions 87 | contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 3)) 88 | for b in range(bands.nb_bands): 89 | for k in range(len(bands.kpoints)): 90 | sc = data[k][b][Orbital.s.value]**2 91 | pxpyc = data[k][b][Orbital.px.value]**2 + \ 92 | data[k][b][Orbital.py.value]**2 93 | pzc = data[k][b][Orbital.pz.value]**2 94 | tot = sc + pxpyc + pzc 95 | if tot != 0.0: 96 | contrib[b, k, 0] = sc / tot 97 | contrib[b, k, 1] = pxpyc / tot 98 | contrib[b, k, 2] = pzc / tot 99 | 100 | # plot bands using rgb mapping 101 | for b in range(bands.nb_bands): 102 | rgbline(ax1, 103 | range(len(bands.kpoints)), 104 | [e - bands.efermi for e in bands.bands[Spin.up][b]], 105 | contrib[b, :, 0], 106 | contrib[b, :, 1], 107 | contrib[b, :, 2]) 108 | 109 | # style 110 | ax1.set_xlabel("k-points") 111 | ax1.set_ylabel(r"$E - E_f$ / eV") 112 | ax1.grid() 113 | 114 | # fermi level at 0 115 | ax1.hlines(y=0, xmin=0, xmax=len(bands.kpoints), color="k", lw=2) 116 | 117 | # labels 118 | nlabs = len(labels) 119 | step = len(bands.kpoints) / (nlabs - 1) 120 | for i, lab in enumerate(labels): 121 | ax1.vlines(i * step, emin, emax, "k") 122 | ax1.set_xticks([i * step for i in range(nlabs)]) 123 | ax1.set_xticklabels(labels) 124 | 125 | ax1.set_xlim(0, len(bands.kpoints)) 126 | 127 | # Density of state 128 | # ---------------- 129 | 130 | ax2.set_yticklabels([]) 131 | ax2.grid() 132 | ax2.set_xticks(np.arange(0, 1.5, 0.4)) 133 | ax2.set_xticklabels(np.arange(0, 1.5, 0.4)) 134 | ax2.set_xlim(1e-6, 1.5) 135 | ax2.hlines(y=0, xmin=0, xmax=1.5, color="k", lw=2) 136 | ax2.set_xlabel("Density of State") 137 | 138 | # s contribution 139 | ax2.plot(npa(dosrun.pdos[0][Orbital.s][Spin.up]) + 140 | npa(dosrun.pdos[1][Orbital.s][Spin.up]), 141 | dosrun.tdos.energies - dosrun.efermi, 142 | "r-", label="s", linewidth=2) 143 | 144 | # px py contribution 145 | ax2.plot(npa(dosrun.pdos[0][Orbital.px][Spin.up]) + 146 | npa(dosrun.pdos[1][Orbital.px][Spin.up]) + 147 | npa(dosrun.pdos[0][Orbital.py][Spin.up]) + 148 | npa(dosrun.pdos[1][Orbital.py][Spin.up]), 149 | dosrun.tdos.energies - dosrun.efermi, 150 | "g-", 151 | label="(px, py)", 152 | linewidth=2) 153 | 154 | # pz contribution 155 | ax2.plot(npa(dosrun.pdos[0][Orbital.pz][Spin.up]) + 156 | npa(dosrun.pdos[1][Orbital.pz][Spin.up]), 157 | dosrun.tdos.energies - dosrun.efermi, 158 | "b-", label="pz", linewidth=2) 159 | 160 | # total dos 161 | ax2.fill_between(dosrun.tdos.densities[Spin.up], 162 | 0, 163 | dosrun.tdos.energies - dosrun.efermi, 164 | color=(0.7, 0.7, 0.7), 165 | facecolor=(0.7, 0.7, 0.7)) 166 | 167 | ax2.plot(dosrun.tdos.densities[Spin.up], 168 | dosrun.tdos.energies - dosrun.efermi, 169 | color=(0.6, 0.6, 0.6), 170 | label="total DOS") 171 | 172 | # plot format style 173 | # ----------------- 174 | 175 | ax2.legend(fancybox=True, shadow=True, prop={'size': 18}) 176 | plt.subplots_adjust(wspace=0) 177 | 178 | # plt.show() 179 | plt.savefig(sys.argv[0].strip(".py") + ".pdf", format="pdf") 180 | -------------------------------------------------------------------------------- /graphene/opt/CONTCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.46380000000000 3 | 1.0000000000000000 0.0000000000000000 0.0000000000000000 4 | -0.5000000000000000 0.8660200000000001 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 14.0000000000000000 6 | C 7 | 2 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T F 11 | 0.3333332999999996 0.6666667000000004 0.0000000000000000 T T F 12 | 13 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 | -------------------------------------------------------------------------------- /graphene/opt/DOSCAR: -------------------------------------------------------------------------------- 1 | 2 2 0 0 2 | 0.9066555E+02 0.2463800E-09 0.2463789E-09 0.3449320E-08 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | "graphene" 6 | 10.58538282 -24.51040414 301 -4.38516380 1.00000000 7 | -24.510 0.0000E+00 0.0000E+00 8 | -24.393 0.0000E+00 0.0000E+00 9 | -24.276 0.0000E+00 0.0000E+00 10 | -24.159 0.0000E+00 0.0000E+00 11 | -24.042 0.0000E+00 0.0000E+00 12 | -23.925 0.0000E+00 0.0000E+00 13 | -23.808 0.0000E+00 0.0000E+00 14 | -23.692 0.0000E+00 0.0000E+00 15 | -23.575 0.0000E+00 0.0000E+00 16 | -23.458 0.2983E-16 0.3489E-17 17 | -23.341 0.3117E-11 0.3646E-12 18 | -23.224 0.2251E-07 0.2634E-08 19 | -23.107 0.1181E-04 0.1385E-05 20 | -22.990 0.4983E-03 0.5968E-04 21 | -22.873 0.2024E-02 0.2964E-03 22 | -22.756 0.9131E-03 0.4033E-03 23 | -22.639 0.7983E-04 0.4126E-03 24 | -22.522 0.2160E-02 0.6652E-03 25 | -22.405 0.1153E-01 0.2014E-02 26 | -22.288 0.6791E-02 0.2808E-02 27 | -22.171 0.4151E-03 0.2857E-02 28 | -22.054 0.2172E-05 0.2857E-02 29 | -21.937 0.8528E-09 0.2857E-02 30 | -21.820 0.1330E-07 0.2857E-02 31 | -21.703 0.1488E-04 0.2859E-02 32 | -21.586 0.1290E-02 0.3010E-02 33 | -21.469 0.1015E-01 0.4198E-02 34 | -21.352 0.8679E-02 0.5213E-02 35 | -21.235 0.8020E-03 0.5307E-02 36 | -21.118 0.1103E-02 0.5436E-02 37 | -21.001 0.9670E-02 0.6567E-02 38 | -20.884 0.9207E-02 0.7644E-02 39 | -20.767 0.9410E-03 0.7754E-02 40 | -20.650 0.8574E-05 0.7755E-02 41 | -20.533 0.5985E-08 0.7755E-02 42 | 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76 | 8 5.575420 77 | 78 | 0.4285714E+00 0.1428571E+00 0.1262379E-14 0.4081633E-01 79 | 1 -17.351613 80 | 2 -16.325489 81 | 3 -11.195545 82 | 4 -5.297070 83 | 5 -1.837751 84 | 6 5.985524 85 | 7 8.172999 86 | 8 8.402015 87 | 88 | -0.4285714E+00 0.1428571E+00 0.1262379E-14 0.4081633E-01 89 | 1 -19.608759 90 | 2 -13.458174 91 | 3 -10.676256 92 | 4 -7.200757 93 | 5 0.629817 94 | 6 4.458036 95 | 7 5.255967 96 | 8 5.575388 97 | 98 | -0.2857143E+00 0.1428571E+00 0.1262379E-14 0.4081633E-01 99 | 1 -21.477190 100 | 2 -10.263633 101 | 3 -9.309379 102 | 4 -9.049558 103 | 5 1.855101 104 | 6 2.636097 105 | 7 2.879748 106 | 8 3.099417 107 | 108 | -0.1428571E+00 0.1428571E+00 0.1262379E-14 0.4081633E-01 109 | 1 -22.432993 110 | 2 -10.434211 111 | 3 -8.160833 112 | 4 -7.285959 113 | 5 0.544068 114 | 6 1.310773 115 | 7 1.531763 116 | 8 1.756992 117 | 118 | 0.3742002E-15 0.2857143E+00 0.1262379E-14 0.4081633E-01 119 | 1 -21.003443 120 | 2 -11.751374 121 | 3 -8.767050 122 | 4 -8.761496 123 | 5 2.505219 124 | 6 2.839996 125 | 7 3.360107 126 | 8 3.553603 127 | 128 | 0.1428571E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 129 | 1 -19.608720 130 | 2 -13.458164 131 | 3 -10.676305 132 | 4 -7.200710 133 | 5 0.629810 134 | 6 4.458087 135 | 7 5.256014 136 | 8 5.575439 137 | 138 | 0.2857143E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 139 | 1 -17.422363 140 | 2 -14.891305 141 | 3 -13.252760 142 | 4 -4.880427 143 | 5 -1.873433 144 | 6 7.380888 145 | 7 7.610052 146 | 8 8.990119 147 | 148 | 0.4285714E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 149 | 1 -17.422424 150 | 2 -14.891235 151 | 3 -13.252770 152 | 4 -4.880484 153 | 5 -1.873387 154 | 6 7.380866 155 | 7 7.609971 156 | 8 8.990050 157 | 158 | -0.4285714E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 159 | 1 -19.608759 160 | 2 -13.458175 161 | 3 -10.676255 162 | 4 -7.200757 163 | 5 0.629816 164 | 6 4.458036 165 | 7 5.255967 166 | 8 5.575388 167 | 168 | -0.2857143E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 169 | 1 -21.003462 170 | 2 -11.751431 171 | 3 -8.767075 172 | 4 -8.761414 173 | 5 2.505194 174 | 6 2.839956 175 | 7 3.360090 176 | 8 3.553578 177 | 178 | -0.1428571E+00 0.2857143E+00 0.1262379E-14 0.4081633E-01 179 | 1 -21.477175 180 | 2 -10.263659 181 | 3 -9.309361 182 | 4 -9.049533 183 | 5 1.855120 184 | 6 2.636116 185 | 7 2.879768 186 | 8 3.099442 187 | 188 | 0.3742002E-15 0.4285714E+00 0.1262379E-14 0.4081633E-01 189 | 1 -18.710459 190 | 2 -15.396502 191 | 3 -9.671380 192 | 4 -6.393956 193 | 5 -0.843667 194 | 6 4.085144 195 | 7 5.766657 196 | 8 6.603637 197 | 198 | 0.1428571E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 199 | 1 -17.351517 200 | 2 -16.325516 201 | 3 -11.195627 202 | 4 -5.296990 203 | 5 -1.837777 204 | 6 5.985283 205 | 7 8.173081 206 | 8 8.409107 207 | 208 | 0.2857143E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 209 | 1 -17.422362 210 | 2 -14.891308 211 | 3 -13.252758 212 | 4 -4.880426 213 | 5 -1.873435 214 | 6 7.380888 215 | 7 7.610052 216 | 8 8.990120 217 | 218 | 0.4285714E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 219 | 1 -17.351612 220 | 2 -16.325492 221 | 3 -11.195544 222 | 4 -5.297068 223 | 5 -1.837754 224 | 6 5.985525 225 | 7 8.173001 226 | 8 8.405846 227 | 228 | -0.4285714E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 229 | 1 -18.710507 230 | 2 -15.396534 231 | 3 -9.671280 232 | 4 -6.394019 233 | 5 -0.843677 234 | 6 4.085365 235 | 7 5.766603 236 | 8 6.603587 237 | 238 | -0.2857143E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 239 | 1 -19.608735 240 | 2 -13.458224 241 | 3 -10.676219 242 | 4 -7.200731 243 | 5 0.629789 244 | 6 4.458069 245 | 7 5.255999 246 | 8 5.575419 247 | 248 | -0.1428571E+00 0.4285714E+00 0.1262379E-14 0.4081633E-01 249 | 1 -19.608720 250 | 2 -13.458165 251 | 3 -10.676304 252 | 4 -7.200710 253 | 5 0.629809 254 | 6 4.458087 255 | 7 5.256014 256 | 8 5.575438 257 | -------------------------------------------------------------------------------- /graphene/opt/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 25 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.14285714285714 0.00000000000000 0.00000000000000 2 6 | 0.28571428571429 0.00000000000000 0.00000000000000 2 7 | 0.42857142857143 0.00000000000000 0.00000000000000 2 8 | 0.00000000000000 0.14285714285714 0.00000000000000 2 9 | 0.14285714285714 0.14285714285714 0.00000000000000 2 10 | 0.28571428571429 0.14285714285714 0.00000000000000 2 11 | 0.42857142857143 0.14285714285714 0.00000000000000 2 12 | -0.42857142857143 0.14285714285714 0.00000000000000 2 13 | -0.28571428571429 0.14285714285714 0.00000000000000 2 14 | -0.14285714285714 0.14285714285714 0.00000000000000 2 15 | 0.00000000000000 0.28571428571429 0.00000000000000 2 16 | 0.14285714285714 0.28571428571429 0.00000000000000 2 17 | 0.28571428571429 0.28571428571429 0.00000000000000 2 18 | 0.42857142857143 0.28571428571429 0.00000000000000 2 19 | -0.42857142857143 0.28571428571429 0.00000000000000 2 20 | -0.28571428571429 0.28571428571429 0.00000000000000 2 21 | -0.14285714285714 0.28571428571429 0.00000000000000 2 22 | 0.00000000000000 0.42857142857143 0.00000000000000 2 23 | 0.14285714285714 0.42857142857143 0.00000000000000 2 24 | 0.28571428571429 0.42857142857143 0.00000000000000 2 25 | 0.42857142857143 0.42857142857143 0.00000000000000 2 26 | -0.42857142857143 0.42857142857143 0.00000000000000 2 27 | -0.28571428571429 0.42857142857143 0.00000000000000 2 28 | -0.14285714285714 0.42857142857143 0.00000000000000 2 29 | -------------------------------------------------------------------------------- /graphene/opt/INCAR: -------------------------------------------------------------------------------- 1 | graphene 2 | SYSTEM = "graphene" 3 | 4 | Electronic minimization 5 | NELMIN = 4 6 | ISMEAR = 0 7 | SIGMA = 0.1 8 | SYMPREC = 1.E-7 9 | EDIFF = 1.E-6 10 | PREC = Accurate 11 | 12 | Ionic minimization 13 | NSW = 100 14 | EDIFFG = -0.01 15 | ISIF = 2 16 | IBRION = 2 17 | 18 | -------------------------------------------------------------------------------- /graphene/opt/KPOINTS: -------------------------------------------------------------------------------- 1 | 6 pts k 2 | 0 3 | Gamma 4 | 7 7 1 5 | 0 0 0 6 | -------------------------------------------------------------------------------- /graphene/opt/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.334512114141E+02 0.33451E+02 -0.27312E+03 504 0.583E+02 3 | DAV: 2 -0.158539889948E+02 -0.49305E+02 -0.39413E+02 600 0.103E+02 4 | DAV: 3 -0.196548515471E+02 -0.38009E+01 -0.32637E+01 568 0.380E+01 5 | DAV: 4 -0.197488340263E+02 -0.93982E-01 -0.93982E-01 680 0.389E+00 6 | DAV: 5 -0.197488967382E+02 -0.62712E-04 -0.62712E-04 536 0.143E-01 0.552E+00 7 | DAV: 6 -0.188335861164E+02 0.91531E+00 -0.88447E-01 520 0.675E+00 0.291E+00 8 | DAV: 7 -0.184813468193E+02 0.35224E+00 -0.10526E+00 576 0.723E+00 0.499E-01 9 | DAV: 8 -0.184719425206E+02 0.94043E-02 -0.10363E-02 648 0.909E-01 0.872E-02 10 | DAV: 9 -0.184698154777E+02 0.21270E-02 -0.16772E-03 720 0.233E-01 0.603E-02 11 | DAV: 10 -0.184685355437E+02 0.12799E-02 -0.17865E-03 616 0.206E-01 0.274E-02 12 | DAV: 11 -0.184687842551E+02 -0.24871E-03 -0.32013E-04 616 0.882E-02 0.130E-02 13 | DAV: 12 -0.184694758267E+02 -0.69157E-03 -0.53434E-05 504 0.411E-02 0.835E-03 14 | DAV: 13 -0.184701776538E+02 -0.70183E-03 -0.12860E-04 472 0.435E-02 0.326E-03 15 | DAV: 14 -0.184703161724E+02 -0.13852E-03 -0.95043E-06 568 0.161E-02 0.243E-03 16 | DAV: 15 -0.184703665194E+02 -0.50347E-04 -0.81700E-06 672 0.120E-02 0.903E-04 17 | DAV: 16 -0.184703917466E+02 -0.25227E-04 -0.36664E-07 752 0.340E-03 0.375E-04 18 | DAV: 17 -0.184703961981E+02 -0.44516E-05 -0.24671E-07 544 0.240E-03 0.255E-04 19 | DAV: 18 -0.184703988878E+02 -0.26897E-05 -0.41641E-08 528 0.123E-03 0.761E-05 20 | DAV: 19 -0.184703993974E+02 -0.50961E-06 -0.36862E-09 640 0.454E-04 21 | 1 F= -.18470399E+02 E0= -.18470399E+02 d E =-.184704E+02 22 | -------------------------------------------------------------------------------- /graphene/opt/PCDAT: -------------------------------------------------------------------------------- 1 | 1 2 1 0 0.9066555E+02 0.1000000E-03 2 | CAR 3 | "graphene" 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.5000000E-15 0.2463800E-09 0.2463789E-09 0.3449320E-08 12 | -------------------------------------------------------------------------------- /graphene/opt/POSCAR: -------------------------------------------------------------------------------- 1 | graphene a = 2.700000 2 | 2.463800 3 | 1.00000 0.00000 0.00000 4 | -0.50000 0.86602 0.00000 5 | 0.00000 0.00000 14.00000 6 | C 7 | 2 8 | Selective Dynamics 9 | Direct 10 | 0.0000000 0.0000000 0.0000000 T T F 11 | 0.3333333 0.6666667 0.0000000 T T F 12 | -------------------------------------------------------------------------------- /graphene/opt/XDATCAR: -------------------------------------------------------------------------------- 1 | "graphene" 2 | 1 3 | 2.463800 0.000000 0.000000 4 | -1.231900 2.133700 0.000000 5 | 0.000000 0.000000 34.493200 6 | C 7 | 2 8 | 9 | 0.00000000 0.00000000 0.00000000 10 | 0.33333330 0.66666670 0.00000000 11 | --------------------------------------------------------------------------------