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Expectation value term: ev
= (     0.00000,     0.00000,     0.00000 ) electrons Angst
Berry-Phase term: bp
= (     0.00000,     0.00000,    -0.00001 ) electrons Angst
ionic term: ion
= (   169.17120,   169.17120,  -200.80606 ) electrons Angst
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Expectation value term: ev
= (     0.00000,     0.00000,     0.00293 ) electrons Angst
Berry-Phase term: bp
= (     0.00000,     0.00000,     0.96618 ) electrons Angst
ionic term: ion
= (   160.80000,   160.80000,  -224.15579 ) electrons Angst
ÎÒ¿´ÎÄÏ×Öеĵ¥Î»Ò»°ã¶¼ÊÇ£ºnC cm-2
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  ´ÓÊä³ö¿´µ¥Î»ÊÇelectron Angst; 1eV = 1.60*10-19 C; 1cm = 10-8 Angst;±ÈÈçÎÒÏëµÃµ½G3·½ÏòµÄ¼«»¯ÂÊ¡£ÏÂÃæµÄÓ¦¸ÃÈçºÎ£¿

[ Last edited by wuchenwf on 2009-6-23 at 19:31 ]
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karen
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superest

½ð³æ (СÓÐÃûÆø)

¡ï
wuli8(½ð±Ò+1,VIP+0):(*^__^*) 3-15 11:09
grep 'volume of cell' OUTCAR
2Â¥2009-03-14 10:38:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hpli517

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3Â¥2009-03-14 16:36:07
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superest

½ð³æ (СÓÐÃûÆø)

¡ï
wuli8(½ð±Ò+1,VIP+0):(*^__^*) 3-15 11:09
search modern theory of polarization
4Â¥2009-03-15 00:05:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lxjuan

½ð³æ (СÓÐÃûÆø)

¡ï
zxzj05(½ð±Ò+1,VIP+0):3Q£¡ 3-17 09:29
I got it. divided by the volume, at the same time, accounting for  the unit. Then we will got the value of the polarization in nc cm-2 or c cm-2 as you want.
karen
5Â¥2009-03-17 03:14:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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