| ²é¿´: 2481 | »Ø¸´: 9 | ||||||
| ¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û6´Î£¬×÷ÕßzdhloverÔö¼Ó½ð±Ò 4 ¸ö | ||||||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | ||||||
zdhloverÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)
|
[×ÊÔ´]
¡¾×ªÌû¡¿VASPµçºÉÃܶȲîµÄ¼ÆËã
|
|||||
|
VASPµçºÉÃܶȲîµÄ¼ÆËã ÔÚÎÄÏ×ÖУ¬¾³£¼ûµ½ÀûÓõçºÉÃܶȲî(charge density difference)À´·ÖÎö³É¼üµÄ¹ý³Ì»òÊǽṹ³ÚԥǰºóµçºÉµÄ×ªÒÆ£¬µ±È»£¬Ò²ÓÐÈËÓÃÀ´·ÖÎö»ù̬ºÍ¼¤·¢Ì¬µÄµçºÉ·Ö²¼²î±ðµÈÇé¿ö¡£²»¹ý£¬¾¡¹ÜËÆºõ¶¼½Ð¡°µçºÉÃܶȲ£¬µ«¾ßÌåµÄ¶¨ÒåÊDz»´óÒ»ÑùµÄ¡£ ÕâÀïÖ÷ÒªÊÇÌÖÂÛÔÚVASPÖÐÈçºÎµÃµ½ÓÃÀ´·ÖÎö³É¼üǰºóµçºÉ×ªÒÆµÄµçºÉÃܶȲ ´ËʱµçºÉÃܶȲÒåΪ£º delta_RHO = RHO_sc - RHO_atom ÆäÖÐ RHO_sc Ϊ×ÔÇ¢µÄÃæµçºÉÃܶȣ¬¶ø RHO_atom ΪÏàÓ¦µÄ·Ç×ÔÇ¢µÄÃæµçºÉÃܶȣ¬ÊÇÓÉÀíÏëµÄÔ×ÓÖÜΧµçºÉ·Ö²¼¶Ñ³¹µÃµ½µÄ£¬¼´ÎªÔ×ÓµçºÉÃܶȵĵþ¼Ó(a superposition of atomic charge densities)¡£ ²»Í¬¾§ÃæµÄ RHO_sc ¿ÉÓÉ×ÔÇ¢¼ÆËãµÄCHG»òCHGCARµÃµ½£» ¶ø¼ÆËã RHO_atom ËùÐèµÄ CHG »ò CHGCAR ¿ÉÓÉÏÂÊö·Ç×ÔÇ¢¼ÆËãµÃµ½: ÈÔʹÓÃÔÀ´×ÔÇ¢¼ÆËãʱµÄËĸöÊäÈëÎļþ£¬µ«INCARÖÐÐèÒªÉèÖà ICHARG=12 ºÍ NELM=0£¬ÆäËûÉèÖò»±ä¡£ ÐèÒªÌØ±ð×¢ÒâµÄ£¬Ó¦±£³ÖǰºóÁ½´Î¼ÆË㣨×ÔÇ¢ºÍ·Ç×ÔÇ¢£©ÖÐµÄ FFT-mesh Ò»Ö¡£ÒòΪ£¬Ö»ÓÐάÊýÒ»Ñù£¬ÎÒÃDzÅÄܶÔÁ½¸öRHO×÷ÏàÓ¦µÄ¾ØÕóÏà¼õ¡£²»¹ý£¬Ö»Òª°´ÉÏÒ»¶ÎÌáµ½µÄÉèÖ÷½·¨×ö¾ÍÐÐÁË£¬ÎÞÐëÌØ±ðÔö¼Ó±ðµÄÉèÖᣠÊý¾Ý´¦Àí£º ¾ØÕóÏà¼õ£ºÊ¹ÓÃMatLab»òÊÇ×ÔÒÑд¸öС³ÌÐò¡£ ×÷ͼ£ºOrigin »ò MatLab¡£ [ Last edited by wuli8 on 2009-11-3 at 12:02 ] |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
VASP | vasp¼ÆËã×ÊÁÏ | VASPÏà¹Ø | ¼ÆËã-vasp |
» ²ÂÄãϲ»¶
304Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
²ÄÁϹ¤³Ìר˶µ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸Ìì´ó²ÄÁÏÓ뻯¹¤£¨085600£©×Ü·Ö338
ÒѾÓÐ4È˻ظ´
085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Çó²ÄÁϵ÷¼Á
ÒѾÓÐ8È˻ظ´
294Çóµ÷¼Á²ÄÁÏÓ뻯¹¤×¨Ë¶
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£©
ÒѾÓÐ3È˻ظ´
330Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
2Â¥2009-06-26 23:05:00
3Â¥2009-06-26 23:28:11
fegg7502
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
- Ó¦Öú: 20 (СѧÉú)
- ¹ó±ö: 13.133
- ½ð±Ò: 18801.8
- Ìû×Ó: 7483
- ÔÚÏß: 590.2Сʱ
- ³æºÅ: 352334
4Â¥2009-06-27 03:57:19
5Â¥2009-06-27 10:11:30
6Â¥2009-06-27 15:35:05
xiaowenzhi16
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 7096.7
- Ìû×Ó: 564
- ÔÚÏß: 311.7Сʱ
- ³æºÅ: 523628
7Â¥2009-06-27 18:59:37
wuchenwf
ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 3.433
- ½ð±Ò: 19419.2
- Ìû×Ó: 3560
- ÔÚÏß: 1035.7Сʱ
- ³æºÅ: 398569
8Â¥2009-06-27 19:22:18
9Â¥2009-10-30 19:05:03
¼òµ¥»Ø¸´
aylayl0810Â¥
2009-10-30 22:06
»Ø¸´













»Ø¸´´ËÂ¥
