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clifflee

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] VASP5.3.2ÓÃBerry phase ¼ÆËãÌúµç×Ô·¢¼«»¯½á¹ûÔõô´¦Àí£¿

INCARÎļþ£º
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.
¼ÆËã½á¹û£º
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%±íʾÌúµçÏ࣬0%±íʾ¶ÔÓ¦µÄÖÐÐĶԳÆÏà¡£
100·½Ïòp[ion]+ p[elc]£º
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
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clifflee

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by clifflee at 2016-03-28 21:11:48
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6Â¥2016-03-28 21:12:29
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iamikaruk

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3Â¥2016-03-28 21:01:05
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iamikaruk

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by iamikaruk at 2016-03-28 21:01:05
50%-60%µÄµØ·½ÌøÔ¾ºÃÀ÷º¦°¡¡£
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4Â¥2016-03-28 21:02:56
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clifflee

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by iamikaruk at 2016-03-28 21:02:56
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