| 查看: 427 | 回复: 2 | |||
| 当前主题已经存档。 | |||
[交流]
【求助】铁电极化计算
|
|||
|
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 ] |
回复此楼» 猜你喜欢
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有22人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有16人回复
-
越来越担心硕士毕业后没有竞争力了
已经有14人回复
-
论文的挂名怎么评判贡献？基金申请中，排名第一的挂名文章
已经有3人回复
-
申博自荐 2篇一区TOP+1篇EI+2公开发明专利 2027博士申请
已经有3人回复
-
闲聊
已经有6人回复
-
申博求助
已经有4人回复
补充个INCAR
|
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
|
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