| ²é¿´: 1404 | »Ø¸´: 11 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| ¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß ×ÓÐéÎÚÓÐ5388 µÄ 9 ¸ö½ð±Ò | |||
×ÓÐéÎÚÓÐ5388ľ³æ (ÕýʽдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿vasp´øÏ¶
|
||
|
ÎÒÓÃvasp¼ÆËãµÄ½á¹ûÊÇÖ®¼ä´øÏ¶£¬µ«ÊÇÕýÈ·½á¹ûÊǼä½Ó´øÏ¶£¬ÎÒµÄÎÊÌâÔÚÄÄÀïÄØ£¿ лл´ó¼ÒÖ¸½Ì¡£ÄÜ´ø¼ÆËãµÄINCARÈçÏ£º Startparameter for this run PREC=Normal ISTART=1 ICHARG=11 ISPIN=1 LREAL=.F. LWAVE=.FALSE. LCHARG=.FALSE. ISYM=0 NPAR=1 Electronic Relaxation ENCUT=400 NELM=60 EDIFF=0.1E-3 #NELMIN=3 GGA=PE VOSKOWN=1 Ionic relaxtion #EDIFFG=-.1E-1 #NSW=240 #IBRION=2 #ISIF=2 #POTIM=0.2 DOS related values: ISMEAR=0 !Gaussian SIGMA=0.05 Magnetism #MAGMOM=8*0 18*0 18*0 3*2 LORBIT=11 #NUPDOWN=2 Dipole corrections IDIPOL=3 |
» ²ÂÄãϲ»¶
Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
288»·¾³×¨Ë¶,Çóµ÷²ÄÁÏ·½Ïò
ÒѾÓÐ36È˻ظ´
Ò»Ö¾Ô¸Î÷ÄÏ090202Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
0703µ÷¼Á£¬Ò»Ö¾Ô¸Ìì½ò´óѧ319·Ö
ÒѾÓÐ20È˻ظ´
266Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
071000ÉúÎïѧ£¬Ò»Ö¾Ô¸ÉîÛÚ´óѧ296·Ö£¬Çóµ÷¼Á
ÒѾÓÐ12È˻ظ´
ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
»¯Ñ§308·ÖÇóµ÷¼Á
ÒѾÓÐ15È˻ظ´

gavinliu7390
ľ³æ (ÖøÃûдÊÖ)
Ò¶ÂäÓ¥·É
- 1STÇ¿Ìû: 3
- Ó¦Öú: 51 (³õÖÐÉú)
- ¹ó±ö: 0.481
- ½ð±Ò: 1564.7
- É¢½ð: 2975
- ºì»¨: 34
- Ìû×Ó: 1278
- ÔÚÏß: 241.4Сʱ
- ³æºÅ: 675997
- ×¢²á: 2008-12-17
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
¡ï ¡ï
×ÓÐéÎÚÓÐ5388(½ð±Ò+1,VIP+0):лл! 10-11 13:56
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 10-11 16:04
×ÓÐéÎÚÓÐ5388(½ð±Ò+1,VIP+0):лл! 10-11 13:56
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 10-11 16:04
|
ÄãµÄÄÜÁ¿ÊÕÁ²¾«¶ÈÌ«µÍ¡£ ÕýÈ·µÄ×ö·¨ÊÇÏÈÓÅ»¯£¬ È»ºó×öÒ»²½×ÔÇ¡£¬µÃµ½ËùÓÐKµãµÄ±¾Õ÷Öµ¡£È»ºóÔÙ×öÒ»´Î·Ç×ÔÇ¡£¬¶Á³öÌØÊâµãµÄ±¾Õ÷Öµ¡£ÔÙÓýű¾Ìáһϣ¬»³öͼ¡£ ÍøÉϵÄÀý×Ӻܶ࣬¿ÉÒÔËÑËÑ¡£ ÎÒ¿´ÄãÊÇÓõÄGGA£¬ ²»Ðл°Äã¿ÉÒÔÊÔÒ»ÊÔLDA¡£ |

2Â¥2009-10-11 13:28:06
hlshi
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 39.2
- É¢½ð: 11
- ºì»¨: 1
- Ìû×Ó: 360
- ÔÚÏß: 89.1Сʱ
- ³æºÅ: 467913
- ×¢²á: 2007-11-27
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 10-11 16:04
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 10-11 16:04
|
ICHARG=11 ENCUT=400 ISMEAR=0 ÆäËûµÄ²ÎÊý¿ÉÒÔÓÃĬÈ쵀 |
3Â¥2009-10-11 15:22:58
wangzg9292
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3933
- É¢½ð: 56
- Ìû×Ó: 348
- ÔÚÏß: 89.6Сʱ
- ³æºÅ: 723844
- ×¢²á: 2009-03-16
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2009-10-11 16:25:46
hlshi
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 39.2
- É¢½ð: 11
- ºì»¨: 1
- Ìû×Ó: 360
- ÔÚÏß: 89.1Сʱ
- ³æºÅ: 467913
- ×¢²á: 2007-11-27
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï
zxzj05(½ð±Ò+1,VIP+0):3Q! ¹ÄÀøÌÖÂÛ£¡ 10-13 16:42
zxzj05(½ð±Ò+1,VIP+0):3Q! ¹ÄÀøÌÖÂÛ£¡ 10-13 16:42
|
»ù±¾É϶¼ÊÇÕâÑù£¬Ò»°ãÓëÌåϵ¹ØÏµ²»´ó |
5Â¥2009-10-11 19:33:15
wangzg9292
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3933
- É¢½ð: 56
- Ìû×Ó: 348
- ÔÚÏß: 89.6Сʱ
- ³æºÅ: 723844
- ×¢²á: 2009-03-16
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
6Â¥2009-10-11 20:00:51
×ÓÐéÎÚÓÐ5388
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 7 (Ó×¶ùÔ°)
- ½ð±Ò: 1963
- É¢½ð: 50
- ºì»¨: 1
- Ìû×Ó: 561
- ÔÚÏß: 227.6Сʱ
- ³æºÅ: 705320
- ×¢²á: 2009-02-21
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

7Â¥2009-10-11 20:30:29
wangzg9292
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3933
- É¢½ð: 56
- Ìû×Ó: 348
- ÔÚÏß: 89.6Сʱ
- ³æºÅ: 723844
- ×¢²á: 2009-03-16
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
8Â¥2009-10-11 22:11:12
anin
ľ³æ (ÖøÃûдÊÖ)
ÈçÀ´µÄÉñÕÆ
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ¹ó±ö: 0.082
- ½ð±Ò: 2950.2
- É¢½ð: 20
- ºì»¨: 6
- Ìû×Ó: 1833
- ÔÚÏß: 184.6Сʱ
- ³æºÅ: 69399
- ×¢²á: 2005-05-21
- רҵ: ½ðÊô²ÄÁϵÄ΢¹Û½á¹¹

9Â¥2009-10-13 17:55:41
wangzg9292
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3933
- É¢½ð: 56
- Ìû×Ó: 348
- ÔÚÏß: 89.6Сʱ
- ³æºÅ: 723844
- ×¢²á: 2009-03-16
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
10Â¥2009-10-14 10:43:09














»Ø¸´´ËÂ¥