| ²é¿´: 1088 | »Ø¸´: 7 | ||||
DANNY.SUEгæ (³õÈëÎÄ̳)
|
[ÇóÖú]
CASTEP¼ÆËã×ܳö´í£¬ÇóÖú ÒÑÓÐ1È˲ÎÓë
|
²ôÔӽṹÓÅ»¯Ê±×ܳö´í£¬Çó¾È°¡£¡ |
» ±¾Ìû¸½¼þ×ÊÔ´Áбí
-
»¶Ó¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com - ¸½¼þ 1 : н¨Îı¾Îĵµ.txt
2014-04-29 20:55:01, 140.08 K
» ²ÂÄãϲ»¶
298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
297Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
302Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
266Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
»¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á
ÒѾÓÐ17È˻ظ´
344Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
312Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á
ÒѾÓÐ9È˻ظ´
288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005
ÒѾÓÐ4È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
CASTEPÔËÐб¨´í
ÒѾÓÐ4È˻ظ´
CASTEP¼ÆËãÉù×ÓÆ×ÎÊÌâ
ÒѾÓÐ7È˻ظ´
ÇóÖúCASTEP¼ÆËãternary°ëµ¼Ìå³ö´íµÄÔÒò
ÒѾÓÐ9È˻ظ´
MSÖеÄcastepÄ£¿é¼ÆËãFe-MnÌåϵ£¬×ÜÊÇʧ°Ü¡£
ÒѾÓÐ6È˻ظ´
castep¼ÆËã×ÜÊdzö´í£¬ËãÁ˰ë¸öÔÂÁË£¬ÌìÌì³ö´í
ÒѾÓÐ12È˻ظ´
CASTEP¼ÆËãÏÂÔØÊ§°ÜÔõô°ì£¿
ÒѾÓÐ22È˻ظ´
CAStep¼ÆËã³ö´í ÐÂÊÖ²»ÊǺܶ®
ÒѾÓÐ11È˻ظ´
ÇóÖú£¬°ïæ¼ÆËãÒ»ÏÂ
ÒѾÓÐ4È˻ظ´
CASTEPÔÚ¼ÆËãÊdzöÏÖÎÊÌâÀ²£¬Çó´óÏÀ°ïæ°¡¡£¡£¡£
ÒѾÓÐ13È˻ظ´
castep¼ÆËãFe2O3Éù×ÓÆ×ʧ°Ü£¬ÔÒòÇó½Ì~~
ÒѾÓÐ10È˻ظ´
ÇóÖúcastep¼ÆËãÖУº¾§°û×ÜÄÜÁ¿E Óë¾§°ûÌå»ýV µÄ¹ØÏµÍ¼ÈçºÎµÃµ½£¬¿´ÄÚÈÝ
ÒѾÓÐ24È˻ظ´
´ó¼ÒÓÃcastep¼ÆËãµ¥Ô×ÓO»òNÓÐûÓгö´í£¿
ÒѾÓÐ11È˻ظ´
castep×ÜÊÇÔËËã³ö´í£¬ÄÄλ¸ßÊÖÄܰïæ½â¾öÒ»ÏÂÄØ£¿£¿
ÒѾÓÐ9È˻ظ´
castep ½ô¼±ÇóÖú ´íÎóÐÅϢΪʲô
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿CASTEPµÄ³ö´íÐÅÏ¢¡°Cannot open message catalog "2052\libiomp5ui.dll&
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿CASTEP¼ÆËã³ö´í£¬ÔËÐÐʧ°Ü£¬Çë¸ßÊÖ°ïæ¡£
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿castep¼ÆË㵯ÐÔ³£ÊýÎÊÌâ
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿ÓÃcastepÓÅ»¯²¢¼ÆËãÑõÆø·Ö×ÓµÄÄÜÁ¿³ö´í
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿ÓÃcastep¼ÆËãºÏ½ðphononsÀϳö´íµÄÔÒòÊÇʲô£¿
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿CASTEP ´íÎó
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ÇóÖúCASTEPµÄÔËÐÐ
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú³É¹¦¡¿ÕâÑùµÄcastep³ö´íÐÅϢ˵Ã÷ʲô£¿
ÒѾÓÐ7È˻ظ´
DANNY.SUE
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3
- Ìû×Ó: 30
- ÔÚÏß: 16.3Сʱ
- ³æºÅ: 2452144
- ×¢²á: 2013-05-07
- רҵ: ½ðÊô½á¹¹²ÄÁÏ
2Â¥2014-04-29 20:56:20
mywai520
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 339 (´óѧÉú)
- ½ð±Ò: 10425.6
- ºì»¨: 45
- Ìû×Ó: 1664
- ÔÚÏß: 296.9Сʱ
- ³æºÅ: 265142
- ×¢²á: 2006-07-09
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2014-04-29 22:25:47
DANNY.SUE
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3
- Ìû×Ó: 30
- ÔÚÏß: 16.3Сʱ
- ³æºÅ: 2452144
- ×¢²á: 2013-05-07
- רҵ: ½ðÊô½á¹¹²ÄÁÏ
4Â¥2014-04-30 19:35:59
DANNY.SUE
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3
- Ìû×Ó: 30
- ÔÚÏß: 16.3Сʱ
- ³æºÅ: 2452144
- ×¢²á: 2013-05-07
- רҵ: ½ðÊô½á¹¹²ÄÁÏ
|
******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Current trace stack: Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep calculate_finite_basis_corr check_elec_ground_state castep Current trace stack: calculate_finite_basis_corr check_elec_ground_state |
5Â¥2014-04-30 19:42:15
¿¨¿ª·¢·¢
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
Ab Initio Amateur
-

ר¼Ò¾Ñé: +224 - 1STÇ¿Ìû: 2
- Ó¦Öú: 47 (СѧÉú)
- ½ð±Ò: 3509.8
- É¢½ð: 14
- ºì»¨: 223
- Ìû×Ó: 2477
- ÔÚÏß: 1254Сʱ
- ³æºÅ: 1369423
- ×¢²á: 2011-08-16
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϵÄÄ¥ËðÓëĥʴ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
| scfûÊÕÁ²£¬ÏÈ¿¼ÂÇEcutµÄÊÕÁ²ÐÔ¡¢k-pointµÄÊÕÁ²ÐÔºÍsmearingµÄºÏÀíÐÔ£¬Èç¹ûÕâЩ¶¼Ã»ÎÊÌ⣬³¢ÊÔ½ÏСcharge mix£¨Ê×Ñ¡£©&spin mix¡£ÎÒÈÏΪֻҪµ÷Õûcharge mix£¨Èç0.2~0.05×ö³¢ÊÔ£©Ó¦¸ÃÊÇ¿ÉÒÔÊÕÁ²µÄ¡£ |

6Â¥2014-04-30 20:02:40
DANNY.SUE
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3
- Ìû×Ó: 30
- ÔÚÏß: 16.3Сʱ
- ³æºÅ: 2452144
- ×¢²á: 2013-05-07
- רҵ: ½ðÊô½á¹¹²ÄÁÏ
7Â¥2014-05-02 19:20:27
mywai520
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 339 (´óѧÉú)
- ½ð±Ò: 10425.6
- ºì»¨: 45
- Ìû×Ó: 1664
- ÔÚÏß: 296.9Сʱ
- ³æºÅ: 265142
- ×¢²á: 2006-07-09
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï
DANNY.SUE: ½ð±Ò+1, ¡ïÓаïÖú 2014-05-03 15:51:45
DANNY.SUE: ½ð±Ò+1, ¡ïÓаïÖú 2014-05-03 15:51:45
| ÈôÊÇÉÏÃæµÄµ÷Õû¶¼²»Äܽâ¾öÎÊÌ⣬˵Ã÷ÄãµÄ½á¹¹ÉÏÓÐÎÊÌâ¡£ÐèÒªÈÏÕæ¼ì²éÒ»ÏÂÄ£Ðͽ¨Á¢¹ý³Ì¡£ |
8Â¥2014-05-02 22:05:27













²ôÔӽṹÓÅ»¯Ê±×ܳö´í£¬Çó¾È°¡£¡
»Ø¸´´ËÂ¥
ÄúûѡӦÖú£¬ËùÒÔ²»ÄܸøÄú½ð±Ò¡£Ð»Ð»°¡£¬ÎÒÊÔÊÔ