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bingmou

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qasd(½ð±Ò+3,VIP+0):xiexie~ 12-14 18:33
xiaojie7783(½ð±Ò+5,VIP+0):Ê®·Ö¸Ðл 1-20 09:30
ÒýÓûØÌû:
Originally posted by xiaojie7783 at 2009-12-14 09:43:

ÄÇÈç¹ûÎÒ²ÉÓÃLDA+UµÄ»°ÊDz»ÊÇÒªÔÚINCARÀïÉèÖÃΪ¼ÆËã×ÔÐý£¨ISPIN£©£¬Õâ¸ö·½·¨¸úLSDAÓÐʲôÁªÏµÂð£¿

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liluyan

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aylayl08(½ð±Ò+2,VIP+0):лл²ÎÓë 12-2 10:13
xiaojie7783(½ð±Ò+5,VIP+0):ллÄ㣡ÇëÎÊÄãÊDz»ÊÇÓùý+UµÄ¼ÆËãÄØ£¿ÄãÖªµÀLSDAÊÇʲôÂ𣿠12-11 10:24
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2Â¥2009-12-02 09:12:32
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xiaojie7783

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ÒýÓûØÌû:
Originally posted by liluyan at 2009-12-2 09:12:
³ýÁËINCARÀïÃæ²»ÐèÒªÆäËüµÄÉèÖÃÁË
ÔÚVASPÖоÍÓÐÈýÖÖØÍÊÆ°É.potpaw, potpaw_GGA, potpaw_PBE.  potpaw_GGA¾ÍÊÇPW91.potpaw_PBE¾ÍÊÇGGA-PBE¶ÔÓ¦µÄØÍÊÆ

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3Â¥2009-12-02 09:34:43
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hechaoyu

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yjmaxpayne(½ð±Ò+2,VIP+0):лл 12-3 11:57
PAW_PBE H 15Jun2001
1.00000000000000000
parameters from PSCTR are:
   VRHFIN =H: ultrasoft test
   LEXCH  = PE <<=====×¢ÒâÕâÀÕâÀï¾ÍÊÇÄãINCARÖÐдGGAµÄÖµ¡£
   EATOM  =    12.4884 eV,     .9179 Ry

   TITEL  = PAW_PBE H 15Jun2001
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =     .000    partial core radius
4Â¥2009-12-02 10:54:41
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