|
|
[求助]
VASP5.3.2用Berry phase 计算铁电自发极化结果怎么处理?
INCAR文件:
ENCUT=500
GGA=PS
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.05
ALGO=Normal
LREAL=Auto
EDIFF=1E-6
PREC=Accurate
DIPOL=0 0 0
LCALCPOL=.TRUE.
计算结果:
0%
Ionic dipole moment: p[ion]=( 0.00000 0.00000 -0.00002 ) electrons Angst
Total electronic dipole moment: p[elc]=( 0.00000 -0.00000 -0.00004 ) electrons Angst
10%
Ionic dipole moment: p[ion]=( 119.28048 -0.00000 -0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( 0.92280 0.00000 -0.00016 ) electrons Angst
20%
Ionic dipole moment: p[ion]=( 107.91264 -0.00000 -0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( 1.85015 0.00000 -0.00016 ) electrons Angst
30%
Ionic dipole moment: p[ion]=( 96.54480 -0.00000 -0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( 2.78106 0.00000 -0.00016 ) electrons Angst
40%
Ionic dipole moment: p[ion]=( 85.17696 -0.00000 -0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( 3.71535 0.00000 -0.00016 ) electrons Angst
50%
Ionic dipole moment: p[ion]=( 73.80912 -0.00000 -0.00000 ) electrons Angst
Total electronic dipole moment: p[elc]=( 4.65097 0.00000 -0.00016 ) electrons Angst
60%
Ionic dipole moment: p[ion]=( 62.44129 -0.00000 -0.00002 ) electrons Angst
Total electronic dipole moment: p[elc]=( -5.29986 0.00000 -0.00016 ) electrons Angst
70%
Ionic dipole moment: p[ion]=( 51.07344 -0.00000 -0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( -4.36483 0.00000 -0.00017 ) electrons Angst
80%
Ionic dipole moment: p[ion]=( 39.70561 -0.00000 0.00001 ) electrons Angst
Total electronic dipole moment: p[elc]=( -3.43232 0.00000 -0.00017 ) electrons Angst
90%
Ionic dipole moment: p[ion]=( 28.33777 -0.00000 0.00000 ) electrons Angst
Total electronic dipole moment: p[elc]=( -2.50352 0.00000 -0.00017 ) electrons Angst
100%
Ionic dipole moment: p[ion]=( 16.96993 -0.00000 0.00000 ) electrons Angst
Total electronic dipole moment: p[elc]=( -1.58067 0.00000 -0.00017 ) electrons Angst
100%表示铁电相,0%表示对应的中心对称相。
100方向p[ion]+ p[elc]:
0% 0
10% 120.20328
20% 109.76279
30% 99.32586
40% 88.89231
50% 78.46009
60% 57.14143
70% 46.70861
80% 36.27329
90% 25.83425
100% 15.38926
如果这样处理得出下图,
![VASP5.3.2用Berry phase 计算铁电自发极化结果怎么处理?]()
比较诡异,不知道是否处理正确。望各位指教。 |
» 猜你喜欢
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有4人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
售SCI一区文章,我:8 O5 51O 54,科目齐全,可+急
已经有3人回复
基金正文30页指的是报告正文还是整个申请书
已经有4人回复
今年春晚有几个节目很不错,点赞!
已经有6人回复
球磨粉体时遇到了大的问题,请指教!
已经有15人回复
|