| ²é¿´: 372 | »Ø¸´: 0 | ||
xiehui0608½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
vaspÇóÖú£¡ vasp¼ÆËãµçºÉÃܶȲDOS,ÄÜ´ø
|
ÔÚÇóµçºÉÃܶȲîµÄʱºò£¬ÐèÒª½«Á½¸öÌåϵµÄµçºÉÃܶÈÎı¾CHGCAR½øÐÐÏà¼õ£¬Õâ¾ÍÐèÒª×Ô¼º±à³ÌÐòÀ´ÊµÏÖÁ½¸öCHGCAR½øÐÐÏà¼õ£¡»¹ÓмÆËãDOS£¬ÄÜ´øÊ±£¬Ò²ÐèÒª±à³Ì´¦ÀíÎÒ²»»á±à³ÌÐò£¬ËùÒÔÏëÇóÖú´ó¼Ò£¡ÄÄλ¼ÆËã¹ýµçºÉÃܶȲÓõ½¹ýÕâÑùµÄ³ÌÐòÄÜ·¢¸øÎÒÒ»¸öÂð£¿Ð»Ð» |
» ²ÂÄãϲ»¶
336Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
333Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
286Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
298Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
306Çó0703µ÷¼ÁÒ»Ö¾Ô¸»ªÖÐʦ·¶
ÒѾÓÐ5È˻ظ´
299Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á
ÒѾÓÐ6È˻ظ´
³õÊÔ 317
ÒѾÓÐ5È˻ظ´
296Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
vasp¼ÆËãµÄ°ëµ¼Ìå½á¹¹£¬bands´øÏ¶±ÈdosÀïÃæµÄ´ó£¬ºÎ¹Ê£¿
ÒѾÓÐ33È˻ظ´
vaspÈçºÎ¼ÆËã²î·ÖµçºÉÃܶÈ
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿VASP¼ÆËãÌåϵÐÔÄÜûÓÐfÄÜ´øµç×Ó
ÒѾÓÐ24È˻ظ´
¡¾ÇóÖú¡¿vasp¼ÆËãPartial Charge£¬ÄÜ´ø½»²æµÄÈçºÎÈ·¶¨IBAND£¿
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú³É¹¦¡¿VASPËã³öÀ´µÄÄÜ´øºÍDOSͼ¶ÔÓ¦²»ÉÏ£¬ÄÄÀï³öÁËÎÊÌ⣿
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú¡¿ÇóVASP¼ÆËãZnOÄÜ´øºÍ̬ÃܶȵÄÏêϸÊäÈëÉèÖÃ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚvasp̬ÃܶȼÆËã
ÒѾÓÐ10È˻ظ´
¡¾µÚÒ»ÐÔÔÀí»î¶¯Ìù¡¿VASP ¹Ù·½ÊÖ²áѧϰ»î¶¯
ÒѾÓÐ56È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË













»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´