文章目录
- 计算步骤
- scf-bands获得能带结构
- scf直接获得能带
计算步骤
一般来说有以下过程
- scf自洽
- nscf （bands）计算
- 后处理
前两步的主要区别在网格选取，第一步主要采用非密集网格，诸如
K_POINTS automatic 5 5 5 1 1 1
第二步主要采用K点路径，诸如VASPKIT杂化泛函产生的Kpoints，以及Seek-Path等
K_POINTS crystal
202 0.000000000 0.000000000 0.000000000 1.000000000 0.011111111 0.000000000 0.011111111 1.000000000 0.022222222 0.000000000 0.022222222 1.000000000 0.033333333 0.000000000 0.033333333 1.000000000 0.044444444 0.000000000 0.044444444 1.000000000 0.055555556 0.000000000 0.055555556 1.000000000 0.066666667 0.000000000 0.066666667 1.000000000 0.077777778 0.000000000 0.077777778 1.000000000 0.088888889 0.000000000 0.088888889 1.000000000 0.100000000 0.000000000 0.100000000 1.000000000 0.111111111 0.000000000 0.111111111 1.000000000 0.122222222 0.000000000 0.122222222 1.000000000 0.133333333 0.000000000 0.133333333 1.000000000 0.144444444 0.000000000 0.144444444 1.000000000 0.155555556 0.000000000 0.155555556 1.000000000 0.166666667 0.000000000 0.166666667 1.000000000 0.177777778 0.000000000 0.177777778 1.000000000 0.188888889 0.000000000 0.188888889 1.000000000 0.200000000 0.000000000 0.200000000 1.000000000 0.211111111 0.000000000 0.211111111 1.000000000 0.222222222 0.000000000 0.222222222 1.000000000 0.233333333 0.000000000 0.233333333 1.000000000 0.244444444 0.000000000 0.244444444 1.000000000 0.255555556 0.000000000 0.255555556 1.000000000 0.266666667 0.000000000 0.266666667 1.000000000 0.277777778 0.000000000 0.277777778 1.000000000 0.288888889 0.000000000 0.288888889 1.000000000 0.300000000 0.000000000 0.300000000 1.000000000 0.311111111 0.000000000 0.311111111 1.000000000 0.322222222 0.000000000 0.322222222 1.000000000 0.333333333 0.000000000 0.333333333 1.000000000 0.344444444 0.000000000 0.344444444 1.000000000 0.355555556 0.000000000 0.355555556 1.000000000 0.366666667 0.000000000 0.366666667 1.000000000 0.377777778 0.000000000 0.377777778 1.000000000 0.388888889 0.000000000 0.388888889 1.000000000 0.400000000 0.000000000 0.400000000 1.000000000 0.411111111 0.000000000 0.411111111 1.000000000 0.422222222 0.000000000 0.422222222 1.000000000 0.433333333 0.000000000 0.433333333 1.000000000 0.444444444 0.000000000 0.444444444 1.000000000 0.455555556 0.000000000 0.455555556 1.000000000 0.466666667 0.000000000 0.466666667 1.000000000 0.477777778 0.000000000 0.477777778 1.000000000 0.488888889 0.000000000 0.488888889 1.000000000 0.500000000 0.000000000 0.500000000 1.000000000 0.508333333 0.016666667 0.508333333 1.000000000 0.516666667 0.033333333 0.516666667 1.000000000 0.525000000 0.050000000 0.525000000 1.000000000 0.533333333 0.066666667 0.533333333 1.000000000 0.541666667 0.083333333 0.541666667 1.000000000 0.550000000 0.100000000 0.550000000 1.000000000 0.558333333 0.116666667 0.558333333 1.000000000 0.566666667 0.133333333 0.566666667 1.000000000 0.575000000 0.150000000 0.575000000 1.000000000 0.583333333 0.166666667 0.583333333 1.000000000 0.591666667 0.183333333 0.591666667 1.000000000 0.600000000 0.200000000 0.600000000 1.000000000 0.608333333 0.216666667 0.608333333 1.000000000 0.616666667 0.233333333 0.616666667 1.000000000 0.625000000 0.250000000 0.625000000 1.000000000 0.375000000 0.375000000 0.750000000 1.000000000 0.367187500 0.367187500 0.734375000 1.000000000 0.359375000 0.359375000 0.718750000 1.000000000 0.351562500 0.351562500 0.703125000 1.000000000 0.343750000 0.343750000 0.687500000 1.000000000 0.335937500 0.335937500 0.671875000 1.000000000 0.328125000 0.328125000 0.656250000 1.000000000 0.320312500 0.320312500 0.640625000 1.000000000 0.312500000 0.312500000 0.625000000 1.000000000 0.304687500 0.304687500 0.609375000 1.000000000 0.296875000 0.296875000 0.593750000 1.000000000 0.289062500 0.289062500 0.578125000 1.000000000 0.281250000 0.281250000 0.562500000 1.000000000 0.273437500 0.273437500 0.546875000 1.000000000 0.265625000 0.265625000 0.531250000 1.000000000 0.257812500 0.257812500 0.515625000 1.000000000 0.250000000 0.250000000 0.500000000 1.000000000 0.242187500 0.242187500 0.484375000 1.000000000 0.234375000 0.234375000 0.468750000 1.000000000 0.226562500 0.226562500 0.453125000 1.000000000 0.218750000 0.218750000 0.437500000 1.000000000 0.210937500 0.210937500 0.421875000 1.000000000 0.203125000 0.203125000 0.406250000 1.000000000 0.195312500 0.195312500 0.390625000 1.000000000 0.187500000 0.187500000 0.375000000 1.000000000 0.179687500 0.179687500 0.359375000 1.000000000 0.171875000 0.171875000 0.343750000 1.000000000 0.164062500 0.164062500 0.328125000 1.000000000 0.156250000 0.156250000 0.312500000 1.000000000 0.148437500 0.148437500 0.296875000 1.000000000 0.140625000 0.140625000 0.281250000 1.000000000 0.132812500 0.132812500 0.265625000 1.000000000 0.125000000 0.125000000 0.250000000 1.000000000 0.117187500 0.117187500 0.234375000 1.000000000 0.109375000 0.109375000 0.218750000 1.000000000 0.101562500 0.101562500 0.203125000 1.000000000 0.093750000 0.093750000 0.187500000 1.000000000 0.085937500 0.085937500 0.171875000 1.000000000 0.078125000 0.078125000 0.156250000 1.000000000 0.070312500 0.070312500 0.140625000 1.000000000 0.062500000 0.062500000 0.125000000 1.000000000 0.054687500 0.054687500 0.109375000 1.000000000 0.046875000 0.046875000 0.093750000 1.000000000 0.039062500 0.039062500 0.078125000 1.000000000 0.031250000 0.031250000 0.062500000 1.000000000 0.023437500 0.023437500 0.046875000 1.000000000 0.015625000 0.015625000 0.031250000 1.000000000 0.007812500 0.007812500 0.015625000 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.012820513 0.012820513 0.012820513 1.000000000 0.025641026 0.025641026 0.025641026 1.000000000 0.038461539 0.038461539 0.038461539 1.000000000 0.051282051 0.051282051 0.051282051 1.000000000 0.064102564 0.064102564 0.064102564 1.000000000 0.076923077 0.076923077 0.076923077 1.000000000 0.089743590 0.089743590 0.089743590 1.000000000 0.102564103 0.102564103 0.102564103 1.000000000 0.115384615 0.115384615 0.115384615 1.000000000 0.128205128 0.128205128 0.128205128 1.000000000 0.141025641 0.141025641 0.141025641 1.000000000 0.153846154 0.153846154 0.153846154 1.000000000 0.166666667 0.166666667 0.166666667 1.000000000 0.179487180 0.179487180 0.179487180 1.000000000 0.192307692 0.192307692 0.192307692 1.000000000 0.205128205 0.205128205 0.205128205 1.000000000 0.217948718 0.217948718 0.217948718 1.000000000 0.230769231 0.230769231 0.230769231 1.000000000 0.243589744 0.243589744 0.243589744 1.000000000 0.256410256 0.256410256 0.256410256 1.000000000 0.269230769 0.269230769 0.269230769 1.000000000 0.282051282 0.282051282 0.282051282 1.000000000 0.294871795 0.294871795 0.294871795 1.000000000 0.307692308 0.307692308 0.307692308 1.000000000 0.320512821 0.320512821 0.320512821 1.000000000 0.333333333 0.333333333 0.333333333 1.000000000 0.346153846 0.346153846 0.346153846 1.000000000 0.358974359 0.358974359 0.358974359 1.000000000 0.371794872 0.371794872 0.371794872 1.000000000 0.384615385 0.384615385 0.384615385 1.000000000 0.397435897 0.397435897 0.397435897 1.000000000 0.410256410 0.410256410 0.410256410 1.000000000 0.423076923 0.423076923 0.423076923 1.000000000 0.435897436 0.435897436 0.435897436 1.000000000 0.448717949 0.448717949 0.448717949 1.000000000 0.461538461 0.461538461 0.461538461 1.000000000 0.474358974 0.474358974 0.474358974 1.000000000 0.487179487 0.487179487 0.487179487 1.000000000 0.500000000 0.500000000 0.500000000 1.000000000 0.500000000 0.491935484 0.508064516 1.000000000 0.500000000 0.483870968 0.516129032 1.000000000 0.500000000 0.475806452 0.524193548 1.000000000 0.500000000 0.467741935 0.532258065 1.000000000 0.500000000 0.459677419 0.540322581 1.000000000 0.500000000 0.451612903 0.548387097 1.000000000 0.500000000 0.443548387 0.556451613 1.000000000 0.500000000 0.435483871 0.564516129 1.000000000 0.500000000 0.427419355 0.572580645 1.000000000 0.500000000 0.419354839 0.580645161 1.000000000 0.500000000 0.411290323 0.588709677 1.000000000 0.500000000 0.403225807 0.596774194 1.000000000 0.500000000 0.395161290 0.604838710 1.000000000 0.500000000 0.387096774 0.612903226 1.000000000 0.500000000 0.379032258 0.620967742 1.000000000 0.500000000 0.370967742 0.629032258 1.000000000 0.500000000 0.362903226 0.637096774 1.000000000 0.500000000 0.354838710 0.645161290 1.000000000 0.500000000 0.346774193 0.653225806 1.000000000 0.500000000 0.338709677 0.661290323 1.000000000 0.500000000 0.330645161 0.669354839 1.000000000 0.500000000 0.322580645 0.677419355 1.000000000 0.500000000 0.314516129 0.685483871 1.000000000 0.500000000 0.306451613 0.693548387 1.000000000 0.500000000 0.298387097 0.701612903 1.000000000 0.500000000 0.290322581 0.709677419 1.000000000 0.500000000 0.282258065 0.717741935 1.000000000 0.500000000 0.274193548 0.725806452 1.000000000 0.500000000 0.266129032 0.733870968 1.000000000 0.500000000 0.258064516 0.741935484 1.000000000 0.500000000 0.250000000 0.750000000 1.000000000 0.500000000 0.238636364 0.738636364 1.000000000 0.500000000 0.227272727 0.727272727 1.000000000 0.500000000 0.215909091 0.715909091 1.000000000 0.500000000 0.204545455 0.704545454 1.000000000 0.500000000 0.193181818 0.693181818 1.000000000 0.500000000 0.181818182 0.681818182 1.000000000 0.500000000 0.170454545 0.670454546 1.000000000 0.500000000 0.159090909 0.659090909 1.000000000 0.500000000 0.147727273 0.647727273 1.000000000 0.500000000 0.136363636 0.636363636 1.000000000 0.500000000 0.125000000 0.625000000 1.000000000 0.500000000 0.113636364 0.613636364 1.000000000 0.500000000 0.102272727 0.602272727 1.000000000 0.500000000 0.090909091 0.590909091 1.000000000 0.500000000 0.079545455 0.579545454 1.000000000 0.500000000 0.068181818 0.568181818 1.000000000 0.500000000 0.056818182 0.556818182 1.000000000 0.500000000 0.045454545 0.545454546 1.000000000 0.500000000 0.034090909 0.534090909 1.000000000 0.500000000 0.022727273 0.522727273 1.000000000 0.500000000 0.011363636 0.511363636 1.000000000 0.500000000 0.000000000 0.500000000 1.000000000
有时候偷懒，对于LDA和GGA泛函，计算量比较小，可直接采用nscf或bands的K点，进行scf计算后直接得到能带结构。
scf-bands获得能带结构
- scf自洽
&CONTROLtitle = 'LDA.inp' ,calculation = 'scf' ,restart_mode = 'from_scratch' ,pseudo_dir = '/home/flyingd/Desktop/LDA/pseorsu/' ,/&SYSTEMibrav = 0,nat = 2,ntyp = 1,ecutwfc = 50 ,ecutrho = 200 ,nbnd = 8,occupations = 'smearing' ,degauss = 1d-9 ,smearing = 'gaussian' ,/&ELECTRONS/
CELL_PARAMETERS angstrom -0.000000000 2.681233128 2.681233128 2.681233128 -0.000000000 2.681233128 2.681233128 2.681233128 0.000000000
ATOMIC_SPECIESSi 28.08550 Si.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000
K_POINTS automatic 5 5 5 1 1 1
- nscf或bands
&CONTROLtitle = 'LDA.inp' ,calculation = 'bands' ,pseudo_dir = '/home/flyingd/Desktop/LDA/pseorsu/' ,/&SYSTEMibrav = 0,nat = 2,ntyp = 1,ecutwfc = 50 ,ecutrho = 200 ,nbnd = 8,nosym = .false. ,occupations = 'smearing' ,degauss = 1d-9 ,smearing = 'gaussian' ,/&ELECTRONS/
CELL_PARAMETERS angstrom -0.000000000 2.681233128 2.681233128 2.681233128 -0.000000000 2.681233128 2.681233128 2.681233128 0.000000000
ATOMIC_SPECIESSi 28.08550 Si.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000
K_POINTS crystal
202 0.000000000 0.000000000 0.000000000 1.000000000 0.011111111 0.000000000 0.011111111 1.000000000 0.022222222 0.000000000 0.022222222 1.000000000 0.033333333 0.000000000 0.033333333 1.000000000 0.044444444 0.000000000 0.044444444 1.000000000
- 后处理及能带可视化
新建bands.inp作为bands.x的输入文件
&bands
prefix='pwscf',
outdir='./'
filband='bd.dat'
lp=.true.
/
bands.x -i bands.inp
得到bd.dat.gnu文件，gnuplot
gnuplot
plot "bd.dat.gnu"
或直接运行脚本（nscf+后处理）
#!/bin/bash
read -p "input file(scf/band/nscf/etc.pw.in) :" filename
mpirun -np 2 pw.x < $filename > $filename.out
sleep 2
while truedoprocess=`pgrep pw.x`if [ "$process" == "" ]; thenecho "pw.x ending, start bands.x/gnuplot";bands.x -i bands.inp gnuplot -persist <<EOFset term x11plot "bd.dat.gnu" EOFbreak;elseecho "process exsits";fidone
即可得到能带图
scf直接获得能带
- Kpath自定义
VASPKIT产生Kpath，修改Kpath为自己想用的。
通过251命令产生Kpoints，删除有权重的k点，将权重0的点改为权重为1的点。
或者采用Seek-Path
K_POINTS crystal
1270.50000000000000 0.50000000000000 0.50000000000000 10.48437500000000 0.48437500000000 0.48437500000000 10.46875000000000 0.46875000000000 0.46875000000000 10.45312500000000 0.45312500000000 0.45312500000000 10.43750000000000 0.43750000000000 0.43750000000000 10.42187500000000 0.42187500000000 0.42187500000000 10.40625000000000 0.40625000000000 0.40625000000000 10.39062500000000 0.39062500000000 0.39062500000000 10.37500000000000 0.37500000000000 0.37500000000000 10.35937500000000 0.35937500000000 0.35937500000000 10.34375000000000 0.34375000000000 0.34375000000000 10.32812500000000 0.32812500000000 0.32812500000000 10.31250000000000 0.31250000000000 0.31250000000000 10.29687500000000 0.29687500000000 0.29687500000000 10.28125000000000 0.28125000000000 0.28125000000000 10.26562500000000 0.26562500000000 0.26562500000000 10.25000000000000 0.25000000000000 0.25000000000000 10.23437500000000 0.23437500000000 0.23437500000000 10.21875000000000 0.21875000000000 0.21875000000000 10.20312500000000 0.20312500000000 0.20312500000000 10.18750000000000 0.18750000000000 0.18750000000000 10.17187500000000 0.17187500000000 0.17187500000000 10.15625000000000 0.15625000000000 0.15625000000000 10.14062500000000 0.14062500000000 0.14062500000000 10.12500000000000 0.12500000000000 0.12500000000000 10.10937500000000 0.10937500000000 0.10937500000000 10.09375000000000 0.09375000000000 0.09375000000000 10.07812500000000 0.07812500000000 0.07812500000000 10.06250000000000 0.06250000000000 0.06250000000000 10.04687500000000 0.04687500000000 0.04687500000000 10.03125000000000 0.03125000000000 0.03125000000000 10.01562500000000 0.01562500000000 0.01562500000000 10.00000000000000 0.00000000000000 0.00000000000000 10.00000000000000 0.00000000000000 0.00000000000000 10.01351351351351 0.00000000000000 0.01351351351351 10.02702702702703 0.00000000000000 0.02702702702703 10.04054054054054 0.00000000000000 0.04054054054054 10.05405405405405 0.00000000000000 0.05405405405405 10.06756756756757 0.00000000000000 0.06756756756757 10.08108108108108 0.00000000000000 0.08108108108108 10.09459459459459 0.00000000000000 0.09459459459459 10.10810810810811 0.00000000000000 0.10810810810811 10.12162162162162 0.00000000000000 0.12162162162162 10.13513513513514 0.00000000000000 0.13513513513514 10.14864864864865 0.00000000000000 0.14864864864865 10.16216216216216 0.00000000000000 0.16216216216216 10.17567567567568 0.00000000000000 0.17567567567568 10.18918918918919 0.00000000000000 0.18918918918919 10.20270270270270 0.00000000000000 0.20270270270270 10.21621621621622 0.00000000000000 0.21621621621622 10.22972972972973 0.00000000000000 0.22972972972973 10.24324324324324 0.00000000000000 0.24324324324324 10.25675675675676 0.00000000000000 0.25675675675676 10.27027027027027 0.00000000000000 0.27027027027027 10.28378378378378 0.00000000000000 0.28378378378378 10.29729729729730 0.00000000000000 0.29729729729730 10.31081081081081 0.00000000000000 0.31081081081081 10.32432432432432 0.00000000000000 0.32432432432432 10.33783783783784 0.00000000000000 0.33783783783784 10.35135135135135 0.00000000000000 0.35135135135135 10.36486486486486 0.00000000000000 0.36486486486486 10.37837837837838 0.00000000000000 0.37837837837838 10.39189189189189 0.00000000000000 0.39189189189189 10.40540540540541 0.00000000000000 0.40540540540541 10.41891891891892 0.00000000000000 0.41891891891892 10.43243243243243 0.00000000000000 0.43243243243243 10.44594594594595 0.00000000000000 0.44594594594595 10.45945945945946 0.00000000000000 0.45945945945946 10.47297297297297 0.00000000000000 0.47297297297297 10.48648648648649 0.00000000000000 0.48648648648649 10.50000000000000 0.00000000000000 0.50000000000000 10.50000000000000 0.00000000000000 0.50000000000000 10.51041666666667 0.02083333333333 0.51041666666667 10.52083333333333 0.04166666666667 0.52083333333333 10.53125000000000 0.06250000000000 0.53125000000000 10.54166666666667 0.08333333333333 0.54166666666667 10.55208333333333 0.10416666666667 0.55208333333333 10.56250000000000 0.12500000000000 0.56250000000000 10.57291666666667 0.14583333333333 0.57291666666667 10.58333333333333 0.16666666666667 0.58333333333333 10.59375000000000 0.18750000000000 0.59375000000000 10.60416666666667 0.20833333333333 0.60416666666667 10.61458333333333 0.22916666666667 0.61458333333333 10.62500000000000 0.25000000000000 0.62500000000000 10.37500000000000 0.37500000000000 0.75000000000000 10.36538461538462 0.36538461538462 0.73076923076923 10.35576923076923 0.35576923076923 0.71153846153846 10.34615384615385 0.34615384615385 0.69230769230769 10.33653846153846 0.33653846153846 0.67307692307692 10.32692307692308 0.32692307692308 0.65384615384615 10.31730769230769 0.31730769230769 0.63461538461538 10.30769230769231 0.30769230769231 0.61538461538462 10.29807692307692 0.29807692307692 0.59615384615385 10.28846153846154 0.28846153846154 0.57692307692308 10.27884615384615 0.27884615384615 0.55769230769231 10.26923076923077 0.26923076923077 0.53846153846154 10.25961538461538 0.25961538461538 0.51923076923077 10.25000000000000 0.25000000000000 0.50000000000000 10.24038461538462 0.24038461538462 0.48076923076923 10.23076923076923 0.23076923076923 0.46153846153846 10.22115384615385 0.22115384615385 0.44230769230769 10.21153846153846 0.21153846153846 0.42307692307692 10.20192307692308 0.20192307692308 0.40384615384615 10.19230769230769 0.19230769230769 0.38461538461538 10.18269230769231 0.18269230769231 0.36538461538462 10.17307692307692 0.17307692307692 0.34615384615385 10.16346153846154 0.16346153846154 0.32692307692308 10.15384615384615 0.15384615384615 0.30769230769231 10.14423076923077 0.14423076923077 0.28846153846154 10.13461538461538 0.13461538461538 0.26923076923077 10.12500000000000 0.12500000000000 0.25000000000000 10.11538461538462 0.11538461538462 0.23076923076923 10.10576923076923 0.10576923076923 0.21153846153846 10.09615384615385 0.09615384615385 0.19230769230769 10.08653846153846 0.08653846153846 0.17307692307692 10.07692307692308 0.07692307692308 0.15384615384615 10.06730769230769 0.06730769230769 0.13461538461538 10.05769230769231 0.05769230769231 0.11538461538462 10.04807692307692 0.04807692307692 0.09615384615385 10.03846153846154 0.03846153846154 0.07692307692308 10.02884615384615 0.02884615384615 0.05769230769231 10.01923076923077 0.01923076923077 0.03846153846154 10.00961538461538 0.00961538461538 0.01923076923077 10.00000000000000 0.00000000000000 0.00000000000000 10.50000000000000 0.25000000000000 0.75000000000000 10.50000000000000 0.25000000000000 0.75000000000000 10.50000000000000 0.25000000000000 0.75000000000000 1
- pw输入文件
&CONTROLtitle = 'LDA.inp' ,calculation = 'scf' ,pseudo_dir = '/home/flyingd/Desktop/LDA1/pseorsu/' ,/&SYSTEMibrav = 0,nat = 2,ntyp = 1,ecutwfc = 50 ,ecutrho = 200 ,nbnd = 8,occupations = 'smearing' ,degauss = 1d-9 ,smearing = 'gaussian' ,/&ELECTRONS/
CELL_PARAMETERS angstrom -0.000000000 2.681233128 2.681233128 2.681233128 -0.000000000 2.681233128 2.681233128 2.681233128 0.000000000
ATOMIC_SPECIESSi 28.08550 Si.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000
- 计算成功后后处理。bands.x产生bd.dat后
- 运行，依次输入
plotband.x
bd.dat
-10,20
xmgr
z.ps
6
1,6
- 得到能带图
