| ²é¿´: 1464 | »Ø¸´: 3 | ||
wangjiang12Ìú³æ (СÓÐÃûÆø)
|
[ÇóÖú]
¼ÆËãpartial charge ʱ³ö´í
|
|
¸÷λ¸ßÊֺ㬠ÎÒ¼ÆËãpartial chargeµÄʱºò³öÏÖÈçÏ´íÎó£¬forrtl: severe (32): invalid logical unit number, unit -1717986918, file unknown¡£ ÇëÎÊÔõô½â¾ö°¡£¿ ·Ç³£¸Ðл |
» ²ÂÄãϲ»¶
Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
²ÄÁÏר˶ӢһÊý¶þ306
ÒѾÓÐ3È˻ظ´
085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö
ÒѾÓÐ7È˻ظ´
311Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
26µ÷¼Á/²ÄÁÏ/Ó¢Ò»Êý¶þ/×Ü·Ö289/ÒѹýAÇøÏß
ÒѾÓÐ7È˻ظ´
295Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
354Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
²ÄÁÏרҵÇóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Çó²ÄÁϵ÷¼Á
ÒѾÓÐ7È˻ظ´
Ò»Ö¾Ô¸Ìì´ó²ÄÁÏÓ뻯¹¤£¨085600£©×Ü·Ö338
ÒѾÓÐ3È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
scf¾²Ì¬¼ÆËã²»Êä³öCHGCARºÍWAVECAR
ÒѾÓÐ10È˻ظ´
Partial charge density±¨´í
ÒѾÓÐ13È˻ظ´
¹ØÓÚvasp¼ÆËãµ¼´øµ×»ò¼Û´ø¶¥µçºÉÃܶȵÄÒÉ»ó(partial charge density)
ÒѾÓÐ4È˻ظ´
ʲôÊÇ partial charge distribution£¿
ÒѾÓÐ5È˻ظ´
vasp ¼ÆËã partial charge ʱkµãѡȡµÄÎÊÌâ
ÒѾÓÐ19È˻ظ´
VASP ¼ÆËãÄÜ´ø³ö´í£¬Çë¸ßÊÖ¹ýÀ´°ï棡
ÒѾÓÐ3È˻ظ´
VASP²¢ÐмÆËã³ö´í
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿vasp¼ÆËãPartial Charge£¬ÄÜ´ø½»²æµÄÈçºÎÈ·¶¨IBAND£¿
ÒѾÓÐ13È˻ظ´
¡¾·ÖÏí¡¿ÓÃVASP½øÐÐPartial Charge·ÖÎöʵÀý
ÒѾÓÐ22È˻ظ´
Ôøêñ
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2.5
- Ìû×Ó: 13
- ÔÚÏß: 5.9Сʱ
- ³æºÅ: 1524991
- ×¢²á: 2011-12-05
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
2Â¥2015-03-19 09:20:12
ÊÁ×Ó2019
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3
- Ìû×Ó: 2
- ÔÚÏß: 8.1Сʱ
- ³æºÅ: 6590909
- ×¢²á: 2017-05-23
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2018-03-20 14:32:19
·Æ¶¥¶¥
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 32.6
- É¢½ð: 45
- ºì»¨: 10
- Ìû×Ó: 631
- ÔÚÏß: 250.2Сʱ
- ³æºÅ: 1462090
- ×¢²á: 2011-10-26
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2020-03-02 17:04:41













»Ø¸´´ËÂ¥
20