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uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-07-26 12:54:00
Àî¼Ñ¼Ñ¼Ñ(½ð±Ò+3): 2011-10-19 10:33:34
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Originally posted by dxcharlary at 2011-07-26 10:34:25:
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Originally posted by ×ÓÐéÎÚÓÐ5388 at 2011-07-25 22:02:31:
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12Â¥2011-07-30 18:10:39
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6Â¥: Originally posted by uuv2010 at 2011-07-25 16:11:14:
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13Â¥2011-10-19 10:32:35
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11Â¥: Originally posted by bingmou at 2011-07-26 12:22:56:
ÕæÕýµÄµçºÉÃܶÈͼÊÇËùÓÐÕ¼¾ÝÄܼ¶µÄdecompose chargeÖ®ºÍ

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14Â¥2011-10-19 10:40:39
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youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-10-20 09:28:03
Àî¼Ñ¼Ñ¼Ñ(½ð±Ò+1): 2011-10-20 10:43:33
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14Â¥: Originally posted by Àî¼Ñ¼Ñ¼Ñ at 2011-10-19 10:40:39:
ÇëÎÊdecompose charge¿ÉÒÔÖ±½Ó¼ÆËã³öÀ´Âð£¿ÎÒÓõÄÊÇMS¡¢

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15Â¥2011-10-20 03:02:33
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youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-10-20 09:28:11
Àî¼Ñ¼Ñ¼Ñ(½ð±Ò+1): 2011-10-20 10:47:28
This is so called partial charge plot in VASP. Let me give you more details to plot it. After you finish your band structure calculation(need WAVECAR), one more further calculation is needed. In this new calculation, you need specify the KPOINTS (KPUSE) and band number(IBAND) which you are interested in. After you perform you calculation(very fast), it will end up with a series PARCHG files. Plot this partial charge file, you will get exact the same plot as that in this reference paper.
Thekeytosuccessinnearlyeverythingisdailyaction
16Â¥2011-10-20 06:05:36
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15Â¥: Originally posted by bingmou at 2011-10-20 03:02:33:
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17Â¥2011-10-20 10:43:44
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Alice

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16Â¥: Originally posted by utdwang at 2011-10-20 06:05:36:
This is so called partial charge plot in VASP. Let me give you more details to plot it. After you finish your band structure calculation(need WAVECAR), one more further calculation is needed. In th ...

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