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【求助】铁电极化计算
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length of vectors 4.087600000 4.087600000 4.086500000 IGPAR=1 Expectation value term: Berry-Phase term: ionic term: IGPAR=2 Expectation value term: Berry-Phase term: ionic term: IGAPR=3 Expectation value term: Berry-Phase term: ionic term: 我明明算的P4mm结构，最后CONTCAR也是P4mm，为啥berry相给在a,b方向给出了非零值，而且还不等，显然也不是晶格常数的倍数  [ Last edited by nownok on 2009-7-5 at 10:43 ] |
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补充个INCAR
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静态计算的 PREC = High ISTART = 0 ; ICHARG = 2 EDIFF = 1E-8 EDIFFG = 1E-6 NSW = 0 ISIF = 2 ISMEAR = -5 IBRION = -1 拷贝了WAVECAR,CHGCAR过去，Berry相计算的 PREC = High ISTART = 1 ; ICHARG = 11 EDIFF = 1E-8 EDIFFG = 1E-6 LBERRY = .TRUE. IGPAR = 1 NPPSTR = 6 DIPOL = 0.5 0.5 0.5 ISMEAR = -5 IBRION = -1 |
2楼2009-07-05 10:47:54
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我实在是没看出来a,b方向如何不等价，根本有个4次轴嘛，凭啥，上次有人说Berry相计算有Bug，我这个可属于这样情况？谢谢高手解答 1.00000000000000000 4.0876000000000001 .0000000000000000 .0000000000000000 .0000000000000000 4.0876000000000001 .0000000000000000 .0000000000000000 .0000000000000000 4.0865000000000000 1 1 3 Selective dynamics Direct .0000000000000000 .0000000000000000 .0000000000000000 F F F .5000000000000000 .5000000000000000 .5521400993164676 T T T .5000000000000000 .5000000000000000 .1147104139122916 T T T .0000000000000000 .5000000000000000 .6208069044510225 T T T .5000000000000000 .0000000000000000 .6208069044510225 T T T [ Last edited by nownok on 2009-7-5 at 14:27 ] |
3楼2009-07-05 14:25:13