²é¿´: 2391  |  »Ø¸´: 13

chriswei1

гæ (³õÈëÎÄ̳)

[ÇóÖú] ʹÓÃVASP¼ÆËãʱÌá½»ÈÎÎñºó³öÏÖoutput£¬µ«ÊÇûÓмÆËã½á¹û ÒÑÓÐ2È˲ÎÓë

ʹÓÃVASP¼ÆËãʱÌá½»ÈÎÎñºó³öÏÖoutput.****ÏÔʾ¡¾Error reading item 'VCAIMAGES' from file INCAR¡¿£¬ÇëÎÊÕâÊÇÔõô»ØÊ£¬±¾È˸տªÊ¼½Ó´¥VASP¼ÆË㣬Çó´ó¼Ò°ïÖú£¬²»Ê¤¸Ð¼¤£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

zyqh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ljw4010: ½ð±Ò+1, лл½»Á÷£¡ 2015-01-04 20:23:27
chriswei1: ½ð±Ò+5, ллÄúµÄ°ïÖú 2015-01-08 09:42:14
Äã°ÑINCAR Ìù³öÀ´£¬ INCAR ÉèÖòÎÊý³öÁËÎÊÌâ
Óêºó·½Äܼû²Êºç
5Â¥2015-01-02 15:09:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

chriswei1

гæ (³õÈëÎÄ̳)

×Ô¶¥Ò»¸ö£¬Çó°ïÖú
2Â¥2014-12-31 23:06:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ljw4010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

Сľ³æ´ÓÍ·ÅɽÌÖ÷

ÒýÓûØÌû:
2Â¥: Originally posted by chriswei1 at 2014-12-31 23:06:23
×Ô¶¥Ò»¸ö£¬Çó°ïÖú

Ôªµ©¿ìÀÖ£¡

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
²»ÒªËµ»°
3Â¥2015-01-01 02:09:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

louis1986

Òø³æ (СÓÐÃûÆø)

ÎÒÒ²²»»á
4Â¥2015-01-01 02:46:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chriswei1

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
5Â¥: Originally posted by zyqh at 2015-01-02 15:09:43
Äã°ÑINCAR Ìù³öÀ´£¬ INCAR ÉèÖòÎÊý³öÁËÎÊÌâ

ллÄúµÄ»Ø¸´£¬ÎÒµÄINCARÎļþÊÇ
General SYSTEM=atom H
ISTART=0
ICHARG=2
ENCUT=300
ISMEA=0
SIGMA=0.05
PREC=Accurate
ÇëÎÊÊÇʲô²ÎÊýÉèÖóöÎÊÌâÁËÄØ£¿
6Â¥2015-01-02 19:58:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zyqh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by chriswei1 at 2015-01-02 19:58:30
ллÄúµÄ»Ø¸´£¬ÎÒµÄINCARÎļþÊÇ
General SYSTEM=atom H
ISTART=0
ICHARG=2
ENCUT=300
ISMEA=0
SIGMA=0.05
PREC=Accurate
ÇëÎÊÊÇʲô²ÎÊýÉèÖóöÎÊÌâÁËÄØ£¿...

ÄãÈ·¶¨ÊÇISMEA ²»ÊÇISMEAR£¿
ÄãÕâ¸öÊÇ×ö¾²Ì¬×ÔÇ¢¼ÆËãÂð£¿
Ó¦¸ÃÊÇûÓÐʲôÎÊÌâ
Óêºó·½Äܼû²Êºç
7Â¥2015-01-03 01:44:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chriswei1

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
7Â¥: Originally posted by zyqh at 2015-01-03 01:44:23
ÄãÈ·¶¨ÊÇISMEA ²»ÊÇISMEAR£¿
ÄãÕâ¸öÊÇ×ö¾²Ì¬×ÔÇ¢¼ÆËãÂð£¿
Ó¦¸ÃÊÇûÓÐʲôÎÊÌâ...

àÅ£¬ÎÒÊÇÏëÏÈËã¸ö¼òµ¥µÄ£¬À´Á˽âÊä³öÎļþµÄ¡£ÎÒµÄINCARÎļþÊÇÔÚVI±à¼­Æ÷ÉϱàдµÄ£¬³öÏÖ¹ý¼¸´ÎÁËÕâÖÖÎÊÌâ¡£Ó¦¸ÃÊÇISMAER£¬ÎóɾÁ˵ġ£
8Â¥2015-01-03 23:15:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
ljw4010: ½ð±Ò-1, Ó¦ÖúÖ¸Êý-1, »ØÌûÄÚÈݲ»Äܹ¹³ÉÓ¦Öú 2015-01-04 20:23:46
vaspÊÇÔõôÔËÐеģ¿Êǽ¨Á¢ÁËÒ»¸ö¿ÕĿ¼£¬·ÅÈëINCAR¡¢POSCAR¡¢POTCAR¡¢KPOINTSÎļþ£¬È»ºóÔËÐÐvasp³ÌÐòµÄÂð£¿
9Â¥2015-01-04 09:08:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chriswei1

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
9Â¥: Originally posted by KalaShayminS at 2015-01-04 09:08:10
vaspÊÇÔõôÔËÐеģ¿Êǽ¨Á¢ÁËÒ»¸ö¿ÕĿ¼£¬·ÅÈëINCAR¡¢POSCAR¡¢POTCAR¡¢KPOINTSÎļþ£¬È»ºóÔËÐÐvasp³ÌÐòµÄÂð£¿

àÅ£¬¾ÍÊÇÕâÑùµÄ¡£¾ÍÊÇÔÚÒ»¸öÎļþ¼ÐÀïÓÃVI½¨ÁËINCAR,KPOINTS,POSCARºÍÉÏ´«ÁËPOTCAR¡£È»ºóÌá½»ÈÎÎñ¼ÆËãµÄ¡£

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
10Â¥2015-01-04 12:27:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chriswei1 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬Ò»Ö¾Ô¸ºþÄÏ´óѧ£¬³õÊԳɼ¨338 +3 YYYYYNNNNN 2026-03-26 3/150 2026-03-26 18:40 by kdancasal
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +4 ÐdzÁuu 2026-03-26 5/250 2026-03-26 17:00 by tjDOVE1025
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì 317Çóµ÷¼Á +4 JKSOIID 2026-03-26 4/200 2026-03-26 15:58 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ×ÊÔ´Óë»·¾³ µ÷¼ÁÉêÇë(333·Ö) +9 holy J 2026-03-21 9/450 2026-03-26 15:47 by 161765490
[˶²©¼ÒÔ°] ±±¾©ÁÖÒµ´óѧ˶µ¼ÕÐÉú¹ã¸æ +5 kongweilin 2026-03-26 7/350 2026-03-26 14:37 by mapenggao
[¿¼ÑÐ] ѰÕÒµ÷¼Á +5 ¾óǿâ? 2026-03-21 8/400 2026-03-26 13:25 by 0906ljy
[¿¼ÑÐ] ¿¼Ñе÷¼Á +6 À´ºÃÔËÀ´À´À´ 2026-03-21 7/350 2026-03-25 22:43 by 418490947
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿¼ÑÐ] ¿¼ÑÐÒ»Ö¾Ô¸ËÕÖÝ´óѧ³õʼ315£¨Ó¢Ò»£©Çóµ÷¼Á +3 sbdksD 2026-03-24 4/200 2026-03-25 18:16 by xcjcqu
[¿¼ÑÐ] 302Çóµ÷¼Á +4 ½õÒÂÎÀÌÙ½· 2026-03-25 4/200 2026-03-25 16:29 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 347Çóµ÷¼Á +4 L when 2026-03-25 4/200 2026-03-25 13:37 by cocolv
[¿¼ÑÐ] 0854È˹¤ÖÇÄÜ·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-24 4/200 2026-03-25 13:29 by 2177681040
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸ ±¾¿Æ ±±¿Æ´ó »¯Ñ§ 343 +4 13831862839 2026-03-24 5/250 2026-03-25 09:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +6 yzysaa 2026-03-21 6/300 2026-03-25 09:27 by aa331100
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 085404µç×ÓÐÅÏ¢284·ÖÇóµ÷¼Á +4 13659058978 2026-03-24 4/200 2026-03-24 12:15 by syl20081243
[¿¼ÑÐ] 327Çóµ÷¼Á +5 prayer13 2026-03-23 5/250 2026-03-23 22:11 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³£¬×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-23 8/400 2026-03-23 20:36 by Creta
[¿¼ÑÐ] Çóµ÷¼Á +3 °×QF 2026-03-21 3/150 2026-03-21 13:12 by zhukairuo
[¿¼ÑÐ] AÇøÏß²ÄÁÏѧµ÷¼Á +5 ÖÜÖÜÎÞ¼« 2026-03-20 5/250 2026-03-20 21:33 by laoshidan
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û