|
[ÇóÖú]
¡¾ÇóÖú¡¿´¿Ð¡°×ÇóÖúÈçºÎ½øÐÐBader charge·ÖÎö
¶ÔÓÚµç´ß»¯¼Á£¬ÏëÒª¿´´ß»¯ÐÔÄÜ
¡¾1¡¿Bader chargeºÍ±«Áֵ縺ÐÔµÄÇø±ðÊÇʲô£¿
Ç°Õßͨ¹ý½ðÊô»¯ºÏ¼ÛZVAL-Bader charge£¬¿ÉÒÔ¿´Ëù´øÕýµçºÉ£»ºóÕß¿ÉÒÔÖ±½Ó¸ù¾Ýµç¸ºÐÔ¿´ÎüÒýµç×ÓµÄÄÜÁ¦
Á½ÕßÊÇ·ñ¶¼¿ÉÒÔ´ú±í´ß»¯¼ÁÉÏ»îÐÔλµã½ðÊôµÄ´ß»¯ÐÔÄÜ£¿ÒâÒåÊÇ·ñÒ»Ñù£¿
¡¾2¡¿Bader ·ÖÎöÊÇ·ñÓÐÎó²î£¿Îó²î´óÂð£¿
¡¾3¡¿½øÐÐBader·ÖÎö£¬ØÍÊÆÈçºÎÑ¡È¡£¿_sv,_pv,
ÌرðÊǶÔÓÚ3d,4d,5dµÄ¹ý¶ÉÔªËؼ°Ö÷×åÔªËØ
һЩ½Ì³Ì£º
bader¹ÙÍø£ºhttp://theory.cm.utexas.edu/henkelman/code/bader/
´óʦÐÖ¿ÆÑÐÍø£ºhttps://www.bigbrosci.com/2011/12/23/A07/
Öªºõ£ºhttps://zhuanlan.zhihu.com/p/379222933
¡¾5¡¿½øÐÐBader·ÖÎöÈçºÎ°²×°Èí¼þ£¿
ÍøÉÏÓв¿·Ö½Ì³Ì£¬µ«Ã»¿´¶®¡£Òâ˼ÊÇÖ±½Ó½âѹ¾ÍÐÐÂ𣿷ÅÔÚÄĸöÎļþ¼ÐÀ
ÓеÄ˵·ÅÔÚbinÎļþ¼ÐÏ£¬ÓеÄ˵·ÅÔÚ¼ÆËãµÄÎļþ¼ÐÀ£¿£¿
¡¾6¡¿½øÐÐBader·ÖÎö¹ý³ÌÖеÄһЩÎÊÌâ
ÎÒµÄÀí½â£º
1¡¢½á¹¹ÓÅ»¯µÃµ½CONTCAR
2¡¢×ÔÇ¢¼ÆËãµÃµ½CHGCAR
¡¶INCAR¸Ä±ä£º¡·
--------vasp6ÒÔÏ°汾----------------------------
LCHARG=TRUE #µÃµ½CHGCAR and CHG
NSW=0
-------vasp6ÒÔÉÏ°æ±¾-----------------------------------
LAECHG=.TRUE. #µÃµ½AECCAR0ºÍAECCAR2Îļþ
LCHARG = .TRUE. #CHGCAR and CHG
NSW = 0
¡¾6-1¡¿¡¾ÕâÀïÐèÒª¼ÓNGX,NGY,NGZ²ÎÊýÂ𣿡¿
3¡¢Bader¼ÆËã
--------vasp6ÒÔÏ°汾----------------------------
bader chargefile
--------vasp6ÒÔÉÏ°æ±¾----------------------------
chgsum.pl AECCAR0 AECCAR2
./bader CHGCAR -ref CHGCAR_sum
¡¾6-2¡¿¡¾ÕâÁ½¸ö¾«È·ÐÔ²î±ð´óÂð£¿ÓбØҪΪ´Ë¸üÐÂVASP°æ±¾Âð?¡¿
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
¸Ðл¸÷λǰ±²ÀÏʦ£¬ÎÊÌâʵÔÚÊÇÌ«¶àÁË£¬ËùÓнð±Ò¶¼ÔÚÕâÀïÁË£¬×£Ç°±²ÀÏʦ¿ÆÑÐ˳Àû£¡¸ÐлÌÖÂÛ£¬¿É˽youchang |
|