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假设VASP分子动力学模拟中设置成如下参数，会是什么类型的系综呢？谢谢
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如下：VASP分子动力学模拟中 TEBEG=300 !initial T %changable TEEND=300 !final T %changable SMASS=-1 !if -3 NVE ensemble;-1 anealing;>0 NVT ensemble 这个是什么系综呢？与SMASS=0～3有什么不同，请高手指教。。谢谢！ |
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SYSTEM = Si # electronic degrees ENCUT = 120 LREAL = A # real space projection PREC = Normal # chose Low only after tests EDIFF = 1E-5 # do not use default (too large drift) ISMEAR = -1 ; SIGMA = 0.172 # Fermi smearing: 2000 K 0.086 10-3 ALGO = Very Fast # recommended for MD (fall back ALGO = Fast) MAXMIX = 40 # reuse mixer from one MD step to next NCORE= 4 or 8 # one orbital on 4 cores ISYM = 0 # no symmetry NELMIN = 4 # minimum 4 steps per time step, avoid breaking after 2 steps # MD (do little writing to save disc space) IBRION = 0 ; NSW = 100 ; NWRITE = 0 ; LCHARG = .FALSE. ; LWAVE = .FALSE. TEBEG = 2000 ; TEEND = 2000 # canonic (Nose) MD with XDATCAR updated every 50 steps SMASS = 3 ; NBLOCK = 50 ; POTIM = 1.5 # micro canonical MD with temperature scaling every 50 steps # good for equlibration but usually better to use Nose thermostat #SMASS = -1 ; NBLOCK = 50 ; POTIM = 1.5 似乎两个设置都是可以的。。。。。 |
8楼2017-11-28 21:24:43
2楼2017-11-27 22:27:26
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SYSTEM = Si # electronic degrees ENCUT = 120 LREAL = A # real space projection PREC = Normal # chose Low only after tests EDIFF = 1E-5 # do not use default (too large drift) ISMEAR = -1 ; SIGMA = 0.172 # Fermi smearing: 2000 K 0.086 10-3 ALGO = Very Fast # recommended for MD (fall back ALGO = Fast) MAXMIX = 40 # reuse mixer from one MD step to next NCORE= 4 or 8 # one orbital on 4 cores ISYM = 0 # no symmetry NELMIN = 4 # minimum 4 steps per time step, avoid breaking after 2 steps # MD (do little writing to save disc space) IBRION = 0 ; NSW = 100 ; NWRITE = 0 ; LCHARG = .FALSE. ; LWAVE = .FALSE. TEBEG = 2000 ; TEEND = 2000 # canonic (Nose) MD with XDATCAR updated every 50 steps SMASS = 3 ; NBLOCK = 50 ; POTIM = 1.5 # micro canonical MD with temperature scaling every 50 steps # good for equlibration but usually better to use Nose thermostat #SMASS = -1 ; NBLOCK = 50 ; POTIM = 1.5 似乎那样设置也是可以的 |
7楼2017-11-28 21:24:12
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youngen3楼
2017-11-27 22:49
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nono20095楼
2017-11-27 23:56
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enola(金币+1): 谢谢参与
。 发自小木虫Android客户端
hydzp9楼
2017-11-28 21:39
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虫虫很孤独10楼
2017-11-28 22:12
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Lucyjuly72911楼
2017-11-28 22:47
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erjianxin14楼
2017-11-29 06:31
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enola(金币+5): 谢谢参与
。 发自小木虫Android客户端