²é¿´: 1581  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

fy-dream

Òø³æ (³õÈëÎÄ̳)

[ÇóÖú] vaspÔËÐÐʱ±¨´í£º Error reading item 'IMAGES' from file INCAR.

ÎÒÏë¼ÆËãTiO2¹âѧÐÔÖÊ£¬ÔÚ¼ÆËãbandÕâÒ»²½£¬³öÏÖÁËÈçÌâËùʾµÄ´íÎó£¬INCARÄÚÈÝÊǰ´ÕÕvaspÊÖ²áÉèÖõģ¬ÄÚÈÝÈçÏ£º
SYSTEM=TiO2
   ISTART=0
   ICHARG=11
   ENCUT=500
   ISMEAR=0
   SIGMA=0.05
   GGA=PE  
   NSW=0
   LWAVE=.TRUE.
   IBRION=-1
   PREC=Accurate
   LOPTICS=.TRUE.
   NPAR=1
   NBANDS=465
   NEDOS=2000
   LRPA=.TRUE.  
±¾ÈË·´¸´²é¿´Ã»·¢ÏÖÎÊÌâËùÔÚ£¬Çë¸÷λ¸ßÊÖ²»Áߴͽ̣¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄäÃû

Óû§×¢Ïú (СÓÐÃûÆø)

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, ллÌáʾ 2012-09-10 08:27:40
±¾Ìû½öÂ¥Ö÷¿É¼û
5Â¥2012-09-09 23:11:54
ÒÑÔÄ   ÉêÇë1STÇ¿Ìû   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³
²é¿´È«²¿ 9 ¸ö»Ø´ð

hakuna

ľ³æ (ÖªÃû×÷¼Ò)

ÊDz»ÊÇPOSCARµÄÎÊÌâ°¡£¬Ãû×ÖÒ»¶¨Òª´óдµÄ£¬linuxÈÏ´óСµÄ
2Â¥2012-09-07 17:38:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fy-dream

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by hakuna at 2012-09-07 17:38:52
ÊDz»ÊÇPOSCARµÄÎÊÌâ°¡£¬Ãû×ÖÒ»¶¨Òª´óдµÄ£¬linuxÈÏ´óСµÄ

²»ÖªµÀ ÊDz»ÊÇÖÐÎÄ·ûºÅµÄÎÊÌâ  ÏÖÔÚÕýÔÚÅŶӵȴý¼ÆËã
3Â¥2012-09-07 20:27:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mousekingadv

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, ллÌáʾ 2012-09-10 08:27:30
Äã°Ñ¼¯ÈºµÄvasp¸´ÖƵ½µ±Ç°ÔËÐÐĿ¼Ï£¬È»ºóÌá½»ÈÎÎñ./vaspÊÔÊÔ

²»Öα¾£¬Ò²ÐíÄÜÖαê
4Â¥2012-09-09 12:45:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼²©] ¶«»ªÀí¹¤´óѧ»¯²Äרҵ26½ì˶ʿ²©Ê¿ÉêÇë +8 zlingli 2026-03-13 8/400 2026-03-19 16:32 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +4 ÍÑÓ±¶ø³ö 2026-03-16 12/600 2026-03-19 16:17 by ÍÑÓ±¶ø³ö
[¿¼ÑÐ] 324·Ö 085600²ÄÁÏ»¯¹¤Çóµ÷¼Á +3 llllkkkhh 2026-03-18 3/150 2026-03-19 14:22 by houyaoxu
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +3 WayneLim327 2026-03-16 6/300 2026-03-19 11:21 by WayneLim327
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ˾¿Õ. 2026-03-18 6/300 2026-03-18 23:03 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +5 hanamiko 2026-03-18 5/250 2026-03-18 20:19 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] 302Çóµ÷¼Á +10 ºôºôºô¡£¡£¡£¡£ 2026-03-17 10/500 2026-03-18 12:45 by Linda Hu
[¿¼ÑÐ] 280Çóµ÷¼Á +6 ¹¾ààÏþÏþ 2026-03-18 7/350 2026-03-18 11:25 by Î޼ʵIJÝÔ­
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 5/250 2026-03-18 11:13 by QGZDSYS
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á ×Ü·Ö331 +3 ZY-05 2026-03-13 3/150 2026-03-18 10:58 by macy2011
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] »úеר˶325£¬Ñ°ÕÒµ÷¼ÁԺУ +3 y9999 2026-03-15 5/250 2026-03-16 19:58 by y9999
[¿¼ÑÐ] ÇóÀÏʦÊÕÁôµ÷¼Á +4 jiang½ª66 2026-03-14 5/250 2026-03-15 20:11 by Winj1e
[¿¼ÑÐ] Öпƴó²ÄÁÏÓ뻯¹¤319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-14 3/150 2026-03-14 20:10 by ms629
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û