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xiaoluoj

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ÈçºÎ¹Ì¶¨FFT ¸ñ×Ó

×ö²î·ÖµçºÉÃܶÈʱҪ¹Ì¶¨FFT ¸ñ×Ó£¬ÄÇôÔÚINCARÖÐÐèÒªÔõÑùÉèÖ㿹̶¨FFT ¸ñ×Ó£¬Êǹ̶¨NGX£¨Y,Z£©F£¬»¹Êǹ̶¨NGX£¨Y,Z£©£¿
   
    grep NGX OUTCARʱ»á·¢ÏÖÆäÓжà¸öÖµ£º
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dimension x,y,z NGX =   112 NGY =  112 NGZ =  108
   dimension x,y,z NGXF=   200 NGYF=  200 NGZF=  192
   support grid    NGXF=   200 NGYF=  200 NGZF=  192
NGX,Y,Z   is equivalent  to a cutoff of  12.24, 12.24, 12.36 a.u.
NGXF,Y,Z  is equivalent  to a cutoff of  21.86, 21.86, 21.97 a.u.
   dimension x,y,z NGX =   111 NGY =  111 NGZ =  106
NGX is ok and might be reduce to 112
   NGX = 55   NGY = 55   NGZ = 53
----------------------------------------------------------------------------------
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chenweiguang

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xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2012-08-27 09:38:59
xiaoluoj: ½ð±Ò+2, ¡ïÓаïÖú 2012-08-27 11:12:05
¹Ì¶¨NGX£¬Y£¬Z£¬×¢ÒâÒªÊÇ2,3,5£¬7µÄ±¶Êý
2Â¥2012-08-27 09:31:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoluoj

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by chenweiguang at 2012-08-27 09:31:01
¹Ì¶¨NGX£¬Y£¬Z£¬×¢ÒâÒªÊÇ2,3,5£¬7µÄ±¶Êý

ÈçÌû×ÓÖÐËùÊöÓÐÈý×éÖµ£¬NGX£¬Y,Z¸ÃÔõÑùÉèÖÃÄØ£¿
NGX =   112 NGY =  112 NGZ =  108
NGX =   111 NGY =  111 NGZ =  106
NGX = 55   NGY = 55   NGZ = 53
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3Â¥2012-08-27 11:11:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chenweiguang

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by xiaoluoj at 2012-08-27 11:11:56
ÈçÌû×ÓÖÐËùÊöÓÐÈý×éÖµ£¬NGX£¬Y,Z¸ÃÔõÑùÉèÖÃÄØ£¿
NGX =   112 NGY =  112 NGZ =  108
NGX =   111 NGY =  111 NGZ =  106
NGX = 55   NGY = 55   NGZ = 53
ÁíÍ⣬KPOINTS±ØÐë±£³Ö²»±äÂð£¿
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4Â¥2012-09-02 09:36:11
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