²é¿´: 823  |  »Ø¸´: 4

liufeila

гæ (СÓÐÃûÆø)

[½»Á÷] vaspϵÄmolden¶Á³öµÄͼÐθúMS½¨Ä£µÄ½á¹¹²î¾àÌ«´ó ÒÑÓÐ1È˲ÎÓë

vasp5.0ÒÔÉϵÄCONTCAR¿ÉÒÔÓÉmolden¶Á³öÀ´£¬µ«ÊÇcontcarÀïÃæÔªËØ·ûºÅɾ³ýÁ˵ģ¬write³É.xyz¸ñʽ£¬Ìí¼ÓÁËÔªËØ·ûºÅ£¬½á¹¹ÔÙ¶Á¸ÃÎļþ£¬Õû¸öͼÐθúMS×î³õ½¨Ä£µÄʱºòÏàÈ¥ÉõÔ¶¡£¼¸ºõûÓÐÔ­ÐÍÁË¡£´ó¼ÒÓÐÓö¼ûÕâÖÖÎÊÌâÂ𣿻¹ÊÇvmd¶Á³öµÄͼÐÎЧ¹û¸üºÃÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

uuv2010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: 2012-04-09 19:19:06
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2012-04-09 19:19:14
Èç¹û×ø±êÒ»ÑùµÄ»°£¬Ö»ÊÇÏÔʾµÄÎÊÌ⣬ÄÇô¿ÉÒÔMS×÷ͼ£¬ºÃ¿´Ò»Ð©
2Â¥2012-04-09 16:58:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liufeila

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by uuv2010 at 2012-04-09 16:58:17:
Èç¹û×ø±êÒ»ÑùµÄ»°£¬Ö»ÊÇÏÔʾµÄÎÊÌ⣬ÄÇô¿ÉÒÔMS×÷ͼ£¬ºÃ¿´Ò»Ð©

¾ÍÊÇMS×÷ͼ£¬µÃµ½vaspÐèÒªµÄPOSCARÎļþ¡£VASPµÄÓÅ»¯¹ý³ÌÓ¦¸Ã²»»á¸Ä±ä¹¹ÐͰɡ£Ë³±ãÎÊÎÊ£¬¶ÔÓÚ¸´ÔÓµÄÑõ»¯Îïijһ¾§ÃæµÄ¹¹ÐÍ£¬KPOINTSÈ¡gammaµã¼ÆËã¹»ÁËÂ𣿻¹ÓÐINCARÎļþµÄ¾«¶È£¬Ä¿Ç°ÎÒÒÔ0.1Ëã×ŵģ¬ÒòΪ¸Ä±ä¾«¶ÈÒÔºó£¬VASP¾Í²»ÄÜÅÜÁË¡£Õâ¸öÎÊÌâÄܽâ¾öÂð£¿
3Â¥2012-04-09 17:11:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

uuv2010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

ÓÅÐã°æÖ÷

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by liufeila at 2012-04-09 17:11:35:
¾ÍÊÇMS×÷ͼ£¬µÃµ½vaspÐèÒªµÄPOSCARÎļþ¡£VASPµÄÓÅ»¯¹ý³ÌÓ¦¸Ã²»»á¸Ä±ä¹¹ÐͰɡ£Ë³±ãÎÊÎÊ£¬¶ÔÓÚ¸´ÔÓµÄÑõ»¯Îïijһ¾§ÃæµÄ¹¹ÐÍ£¬KPOINTSÈ¡gammaµã¼ÆËã¹»ÁËÂ𣿻¹ÓÐINCARÎļþµÄ¾«¶È£¬Ä¿Ç°ÎÒÒÔ0.1Ëã×ŵģ¬ÒòΪ¸Ä±ä¾«¶ÈÒÔ ...

ÓÅ»¯¹ý³ÌΪʲô²»»á¸Ä±ä¹¹ÐÍ£¿
4Â¥2012-04-09 20:18:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liufeila

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by uuv2010 at 2012-04-09 20:18:09:
ÓÅ»¯¹ý³ÌΪʲô²»»á¸Ä±ä¹¹ÐÍ£¿

ÎÒ¾õµÃ´óÖµĹ¹ÐͲ»»á¸Ä±ä¡£
5Â¥2012-04-10 09:11:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ liufeila µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703·½Ïò310·ÖÇóµ÷¼Á +3 ŬÁ¦·Ü¶·112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[¿¼ÑÐ] 312Çóµ÷¼Á +3 İå·Ï£ 2026-03-16 4/200 2026-03-16 15:06 by peike
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼²©] ¶«»ªÀí¹¤´óѧ»¯²Äרҵ26½ì˶ʿ²©Ê¿ÉêÇë +6 zlingli 2026-03-13 6/300 2026-03-15 20:00 by ryzcf
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
[¿¼ÑÐ] ÔÆÄϲƾ­´óѧÐÅϢѧԺ¼ÆËã»úѧ˶ר˶ѧλµã +3 zjptai 2026-03-10 5/250 2026-03-14 01:23 by ·ÉÐÐçù
[¿¼ÑÐ] 307Çóµ÷¼Á +7 ³¬¼¶ÒÁ°º´óÍõ 2026-03-10 7/350 2026-03-14 00:49 by JourneyLucky
[¿¼ÑÐ] bÇø»·¾³¹¤³ÌÇóµ÷¼Á +4 Maps1 2026-03-10 6/300 2026-03-14 00:23 by JourneyLucky
[¿¼ÑÐ] 26¿¼Ñе÷¼Á +3 ying123. 2026-03-10 3/150 2026-03-14 00:18 by JourneyLucky
[¿¼ÑÐ] 311Çóµ÷¼Á +5 Å£ÈéÌǵĿ¨¿¨ 2026-03-10 5/250 2026-03-14 00:05 by JourneyLucky
[¿¼ÑÐ] 279Çóµ÷¼Á +3 ×¥×ÅÐÇÐǵÄÅ®º¢ 2026-03-10 3/150 2026-03-13 23:47 by userper
[¿¼ÑÐ] £Û0860£Ý321·ÖÇóµ÷¼Á£¬abÇø½Ô¿É +4 ±¦¹óÈÈ 2026-03-13 4/200 2026-03-13 22:01 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
[¿¼ÑÐ] 315Çóµ÷¼Á +9 СÑòСÑò_ 2026-03-11 10/500 2026-03-13 21:13 by SXNUÀîÀÏʦ
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] ²ÄÁÏ301·ÖÇóµ÷¼Á +5 Liyouyumairs 2026-03-12 5/250 2026-03-13 14:42 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-12 3/150 2026-03-13 14:30 by Çóµ÷¼Ázz
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-12 3/150 2026-03-13 14:18 by JourneyLucky
[¿¼ÑÐ] 283Çóµ÷¼Á£¬²ÄÁÏ¡¢»¯¹¤½Ô¿É +8 ËÕ´òË®7777 2026-03-11 10/500 2026-03-13 09:06 by Linda Hu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û