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mumu03101

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wuchenwf(½ð±Ò+1):thank you
ztwang(½ð±Ò+1,VIP+0): 8-7 10:04
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3Â¥2008-08-13 10:00:26
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xiaowandouer

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wuchenwf(½ð±Ò+1):thank you
ztwang(½ð±Ò+2,VIP+0): 8-7 10:04
ÎÒÒ»°ãÊǽ«MSÖÐdosÊý¾Ý¿½µ½originÖÐ×÷ͼ
2Â¥2008-08-13 09:56:34
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ztwang

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лл¥ÉÏÁ½Î»»Ø´ð¡£Èç¹ûÓÃORINGIN×÷ͼ£¬²»¿¼ÂÇÁË×ÔÐý£¨nspin£½1£©Ê±Ö»»­dµç×ÓµÄdos£¬ÊDz»ÊǰÑ×îºó5ÁÐ¼ÓÆðÀ´£¬ºá×ø±ê¾ÍÊÇÄÜÁ¿¼õÈ¥·ÑÃ×ÄÜ¡£ÍûÖ¸Õýлл£¡
4Â¥2008-08-13 19:22:20
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zhangkun7581

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¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ztwang(½ð±Ò+1,VIP+0): 8-7 10:04
yjr(½ð±Ò+1,VIP+0):xiexie!! 8-7 10:11
ÒýÓûØÌû:
Originally posted by ztwang at 2008-8-13 19:22:
лл¥ÉÏÁ½Î»»Ø´ð¡£Èç¹ûÓÃORINGIN×÷ͼ£¬²»¿¼ÂÇÁË×ÔÐý£¨nspin£½1£©Ê±Ö»»­dµç×ÓµÄdos£¬ÊDz»ÊǰÑ×îºó5ÁÐ¼ÓÆðÀ´£¬ºá×ø±ê¾ÍÊÇÄÜÁ¿¼õÈ¥·ÑÃ×ÄÜ¡£ÍûÖ¸Õýлл£¡

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k-point    1 :    0.00000000 0.00000000 0.00000000     weight = 0.00800000

band   1 # energy   -4.85674188 # occ.  2.00000000

ion      s      p      d    tot
  1  0.032  0.000  0.000  0.032
  2  0.026  0.000  0.000  0.026
  3  0.030  0.000  0.000  0.030
  4  0.033  0.000  0.000  0.033
  5  0.034  0.000  0.000  0.034
  6  0.027  0.000  0.000  0.027
  7  0.026  0.000  0.000  0.026
  8  0.028  0.000  0.000  0.028
  9  0.028  0.000  0.000  0.028
10  0.033  0.000  0.000  0.033
11  0.030  0.000  0.000  0.030
12  0.028  0.000  0.000  0.028
13  0.029  0.000  0.000  0.029
14  0.034  0.000  0.000  0.034
15  0.024  0.000  0.000  0.024
16  0.027  0.000  0.000  0.027
17  0.021  0.000  0.000  0.021
18  0.026  0.000  0.000  0.026
19  0.027  0.000  0.000  0.027
20  0.023  0.000  0.000  0.023
tot  0.565  0.001  0.001  0.567

band   2 # energy   -2.66863837 # occ.  2.00000000

ion      s      p      d    tot
  1  0.030  0.002  0.000  0.033
  2  0.001  0.009  0.000  0.010
  3  0.062  0.003  0.000  0.064
  4  0.031  0.006  0.000  0.038
  5  0.053  0.002  0.000  0.056
  6  0.034  0.002  0.000  0.036
  7  0.000  0.007  0.000  0.007
  8  0.042  0.001  0.000  0.044
  9  0.023  0.002  0.001  0.026
10  0.000  0.006  0.000  0.006
11  0.015  0.010  0.000  0.025
12  0.032  0.002  0.000  0.034
13  0.022  0.000  0.000  0.023
14  0.068  0.003  0.000  0.071
15  0.006  0.008  0.000  0.014
16  0.002  0.007  0.000  0.009
17  0.009  0.002  0.004  0.015
18  0.011  0.003  0.006  0.020
19  0.004  0.011  0.002  0.016
20  0.040  0.000  0.002  0.042
tot  0.485  0.088  0.017  0.590
5Â¥2009-07-29 08:52:21
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