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clifflee

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注册: 2015-09-16
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专业: 凝聚态物性 II ：电子结构

[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，

比较诡异，不知道是否处理正确。望各位指教。

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