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動力學NPT壓力
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最近用vasp 5.2.12做NPT的MD模擬 以下是INCAR ISTART = 0 INIWAV = 1 ISYM = 0 ENCUT = 800 ENAUG = 2400 PREC = high MAXMIX = 40 EDIFF = 0.001 NELMIN = 4 ISMEAR = -1 SIGMA = 0.172 IBRION = 0 LREAL = .FALSE. ALGO = Very Fast NSW = 1000 LCHARG = .FALSE. LWAVE = .TURE. TEBEG = 2000.0 TEEND = 2000.0 SMASS = 0 NBLOCK = 50 POTIM = 1.0 PSTRESS = 1500 ISIF = 3 PMASS = 20 DMALGO = 3 LANGEVIN_GAMMA = 50,50,50 LANGEVIN_GAMMA_L = 50 提取OUTCAT中stress信息如下 in kB 4172.66112 3902.39396 4400.48371 0.75775 0.00033 -0.00129 in kB 4175.23568 3903.55126 4397.35739 -1.09890 4.17513 0.79122 in kB 4177.58431 3902.41118 4388.94827 -1.87095 8.17570 1.01140 in kB 4180.84173 3901.55583 4377.15279 -2.23297 11.91227 0.64589 in kB 4183.17536 3899.89882 4361.25600 -1.97631 15.42282 -0.17552 in kB 4184.61089 3897.95280 4341.75406 -1.03387 18.65903 -1.31153 in kB 4184.97713 3895.89317 4319.14836 0.60726 21.60255 -2.56697 in kB 4183.96156 3893.68236 4293.78485 2.78659 24.21068 -3.74790 in kB 4181.50387 3891.18446 4266.20603 5.28728 26.42985 -4.67963 in kB 4177.77326 3888.18529 4237.08118 7.81475 28.20301 -5.22024 in kB 4173.13620 3884.51263 4207.21849 10.00879 29.47044 -5.27320 我的問題是 為什么設置PSTRESS = 1500,但是OUTCAR卻給出壓力在4000左右? 如果只是普通的結構優(yōu)化,設置IBRION = 2,stress信息如下 in kB 4164.18638 3891.83071 4390.16931 -0.00023 0.00009 0.00002 in kB 3839.38224 3590.92924 4038.54882 0.00163 -0.00007 -0.00002 in kB 2996.27502 2807.91069 3130.59147 -0.00024 -0.00002 -0.00013 in kB 1778.69087 1669.38225 1831.87127 -0.00002 0.00001 -0.00004 in kB 1497.67446 1404.55014 1534.81292 0.00048 -0.00002 0.00006 in kB 1448.12627 1357.76865 1482.58460 0.00035 0.00002 -0.00004 in kB 1449.96058 1361.96624 1487.14790 0.00273 0.00009 0.00010 in kB 1456.56412 1374.89207 1499.80704 0.00234 -0.00000 0.00001 in kB 1477.63406 1406.94473 1524.00978 -0.00029 -0.00005 0.00003 in kB 1548.88679 1500.03893 1572.79441 -0.00230 -0.00005 0.00007 in kB 1803.80977 1850.93418 1743.05711 -0.00311 0.00001 0.00025 .... in kB 1500.08061 1499.76833 1499.91247 0.00031 -0.00003 -0.00000 in kB 1499.86822 1499.56459 1499.69498 -0.00016 -0.00000 0.00002 in kB 1499.96526 1499.79712 1500.02728 0.00052 -0.00003 0.00000 in kB 1500.17449 1500.27199 1500.67246 0.00043 -0.00001 -0.00002 in kB 1499.88523 1500.04832 1500.34787 -0.00023 -0.00001 -0.00003 in kB 1499.30292 1499.59149 1499.70567 -0.00008 -0.00000 -0.00003 in kB 1499.58503 1499.88517 1499.85329 -0.00014 0.00002 -0.00004 in kB 1500.29745 1500.58586 1500.17384 -0.00009 0.00002 0.00000 in kB 1500.10129 1500.25323 1499.81734 0.00016 0.00004 0.00002 in kB 1500.08360 1500.17931 1499.73520 0.00020 0.00001 0.00001 in kB 1500.07581 1500.15166 1499.90178 0.00048 0.00001 -0.00001 in kB 1500.07394 1500.13570 1500.00074 0.00028 0.00001 0.00000 這個壓力是正確的。 為什么做動力學的時候 (IBRION = 0)壓力顯示為4000多? 多謝 |
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