²é¿´: 4827  |  »Ø¸´: 7
±¾Ìû²úÉú 1 ¸ö 1STÇ¿Ìû £¬µã»÷ÕâÀï½øÐв鿴
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gougou531

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP and MS µÚÒ»Ô­Àí×ÊÁÏ»ã±à VASP µÚÒ»ÐÔÔ­ÀíÏà¹ØÎĵµ
vasp¼ÆËã×ÊÁÏ first principle vasp µÚÒ»ÐÔÔ­ÀíºÍµç»¯Ñ§

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

bjwang

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
liliangfang: ½ð±Ò+3, лл½»Á÷ 2012-12-01 20:16:10
4Â¥»Ø´ðµÄµÚ¶þÌõÖÐ"Õâ»Ø²»Òª×ö³ÛÔ¥£¬¼´Àë×ÓÒªÉèΪ²»¶¯µÄ£¬Òò´ËISIF¿ÉÒÔÉèΪ2¡°ÓеãÒÉÎÊ£¬ÊÖ²áÉÏÊÇ˵¡±no relaxation for the final run¡°, ÄÇôÉèÖÃISIF=2µÄ»°²»ÊÇÈÃÀë×Ó¿ÉÒÔ¶¯Â𣿣¨Ô­°ûÐÎ×´ºÍÌå»ý²»±ä£©¡£ÄÇô£¬µÚÈý²½ÖиÃÈçºÎÉèÖòÅÄܱ£Ö¤¡±no relaxation for the final run¡°£¿ÉèÖÃNSW=0£¿»òIBRION=-1?
It is a shame for the soul to be first to give way in this life,when thy body does not give way.
7Â¥2012-11-30 10:24:19
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

hezhu

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
gougou531(½ð±Ò+2): лл¡£ÎÒÒ»°ãÓÅ»¯ºÍ¾²Ì¬¼ÆËãµÄ²ÎÊýÉèÖÃÊÇÒ»ÑùµÄ£¬µ«ÊÇÓÐʱºòµÃµ½µÄÄãÄÜÁ¿»¹ÊÇÓвî±ð£¬ÊDz»ÊÇÒòΪÓÅ»¯×öµÄ²»ºÃ£¬»¹ÓÐʲôÑùµÄÓÅ»¯¾ÍÊÇ×öºÃÁË£¿Ð»Ð» 2011-10-22 14:41:44
youzhizhe(½ð±Ò+3): лл½»Á÷¡£ 2011-10-22 23:41:30
1¡£KµãÒª¾¡Á¿¶àȡһЩ£¬
2¡£¼ÆËãµÄÄÜ´°¿ÉÒÔÉèÒ²¿ÉÒÔ²»É裬
3¡£Ö»ÐèÒªCHGCARÎļþ£¬
4¡£×öÓÅ»¯ÊǶԽṹµÄ£¬Äã¿ÉÒÔÅжϸ÷Ô­×ÓÖ®¼äµÄÁ¦»¹ÓоÍÊǼÆËãµÃµ½µÄ¾§¸ñ³£Êý£¬
5¡£Õý³£µÄ»°£¬ÄãÈç¹û×öºÃÁËÓÅ»¯£¬ÔÚ¼ÆËã²ÎÊý²»±äµÄÇé¿öÏ£¬ÄÇô¾²Ì¬¼ÆËãµÃµ½µÄÄÜÁ¿ºÍÓÅ»¯µÃµ½µÄÄÜÁ¿ÊÇÒ»ÖÂÁË¡£Èç¹ûÄã¼ÆËã²ÎÊý±äÁË£¬µ±È»»áÓÐÉÙÐí²î±ð¡£
2Â¥2011-10-21 15:33:47
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuhuimeiwoo

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-10-22 20:45:01
LSÊÇ¶ÔµÄ µ«ÊÇÖµµÃ×¢ÒâµÄÊÇ ¾²Ì¬¼ÆËãºÍÄÜÁ¿ÓÅ»¯µÄISMEARÊDz»Ò»ÑùµÄ ×îºóµÄÄÜÁ¿Ó¦¸ÃÒ²ÊDz»Ì«Ò»ÑùµÄ
paperÎÒÒªºÃ¶àºÃµÄµÄpaper
3Â¥2011-10-21 17:29:02
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hezhu

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-10-22 20:45:21
youzhizhe(½ð±Ò+3, 1STÇ¿Ìû+1): лл½»Á÷¡£ÊÚÓèepiһö¡£ 2011-10-22 23:42:50
gougou531(½ð±Ò+5): лл¡£»¹ÓÐÒ»¸öÎÊÌâ¾ÍÊÇÔÚvaspÖÐÈçºÎʹÓÃGGA+U£¬ÔÚINCARÖÐÈçºÎÉèÖòÎÊý£¬Ð»Ð»¡£ 2011-10-23 14:53:23
ÒýÓûØÌû:
2Â¥: Originally posted by hezhu at 2011-10-21 15:33:47:
1¡£KµãÒª¾¡Á¿¶àȡһЩ£¬
2¡£¼ÆËãµÄÄÜ´°¿ÉÒÔÉèÒ²¿ÉÒÔ²»É裬
3¡£Ö»ÐèÒªCHGCARÎļþ£¬
4¡£×öÓÅ»¯ÊǶԽṹµÄ£¬Äã¿ÉÒÔÅжϸ÷Ô­×ÓÖ®¼äµÄÁ¦»¹ÓоÍÊǼÆËãµÃµ½µÄ¾§¸ñ³£Êý£¬
5¡£Õý³£µÄ»°£¬ÄãÈç¹û×öºÃÁËÓÅ»¯£¬ÔÚ¼ÆËã²ÎÊý²» ...

ÓÐÁ½ÖÖ·½·¨¿ÉÒÔ¶ÔÒ»¸ö½á¹¹½øÐÐÓÅ»¯¼ÆËã:
1¡£ÔÚÓÅ»¯µÄʱºò£¬°Ñcell shapeºÍcell volume¶¼·Å¿ª³ÛÔ¥£¬ÉèÖÃISIF=3£¬Óà IBRION = 2£¬CG·½·¨À´³ÛÔ¥Á½´Î£¬µÚ¶þ´ÎÊÇcopyµÚÒ»´Î×öºÃµÄCONTCAR×÷ΪPOSCAR£¬(¿ÉÒԲο´VASPÊÖ²á7.6.2 Accurate bulk relaxations with internal parameters (one)), µÚÈý²½ÒªµÃµ½ÄÜÁ¿µÄ»°¾ÍÓñȽϾ«È·µÄ·½·¨×ö¡£(PREC=High, ISMEAR=-5)¡£

2¡£ÊǰÑÌå»ý¹Ì¶¨(ÉèÖÃISIF=4)£¬¶Ô¹¹ÐͽøÐÐÓÅ»¯£¬×öÁ½´ÎÖ®ºó(²Î¼ûVASPÊÖ²áµÄ7.6.3 Accurate bulk relaxations with internal parameters (two))£¬ÔÙÓñȽϾ«È·µÄ·½·¨µÃµ½ÄÜÁ¿(Õâ»Ø²»Òª×ö³ÛÔ¥£¬¼´Àë×ÓÒªÉèΪ²»¶¯µÄ£¬Òò´ËISIF¿ÉÒÔÉèΪ2)£¬µÃµ½Ò»¸öÄÜÁ¿£¬È»ºó±ä»¯POSCARÖеľ§¸ñ³£Êý£¬ÔÚ´ó¸ÅµÄ¾§¸ñ³£ÊýλÖÃÖÜΧ×ö¼¸¸öµã£¬È»ºó¶ÔÄÜÁ¿ºÍ¾§¸ñ³£Êý×ö¶þ´Îº¯ÊýÄâºÍµÃµ½×îµÍµÄÄÜÁ¿Ëù¶ÔÓ¦µÄ¾§¸ñ³£Êý£¬´Ó¶øÕâ¸ö½á¹¹¿ÉÒÔ±»ÈÏΪÊÇÓÅ»¯ºÃÁË¡£

µÚ¶þÖÖ·½·¨µÃµ½µÄ½á¹û»á׼ȷһЩ¡£µÚÒ»ÖÖ·½·¨µÃµ½µÄÆäʵһ°ãÒ²¶¼¹»ÁË£¬¼ÆË㻹·½±ã¡£
4Â¥2011-10-22 19:25:00
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +9 koalala 2026-08-24 9/450 2026-08-24 09:36 by Vivilian
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +4 chengyan1220 2026-08-23 4/200 2026-08-24 08:47 by gloomy6159
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +10 CrisMessi 2026-08-18 11/550 2026-08-24 06:50 by ¿ªÐĵÄСʨ×Ó
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +5 Ñ׻ƹóëÐ 2026-08-22 6/300 2026-08-24 06:34 by sincosx
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +11 kulium 2026-08-21 14/700 2026-08-24 02:12 by Á÷Á÷ÉË
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +16 ÑòÑü°å 2026-08-21 17/850 2026-08-23 23:02 by tianxiaochun
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +24 yaoyewhu2008 2026-08-20 26/1300 2026-08-22 17:43 by kammury
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +13 ziyangfang 2026-08-19 16/800 2026-08-22 17:08 by WH3796
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +16 kkkl_v 2026-08-19 17/850 2026-08-22 16:12 by °¢²¼Abu
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] ¸Ð¾õÊÇÏÂÖܷŰñÁË +7 angus9576 2026-08-17 12/600 2026-08-21 13:38 by weiyin
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] ʱ¼ä´Á±äÁË£¬ÄÜ¿´³öʲôÎÊÌ⣿ +18 »ùŵßä¿Í 2026-08-17 23/1150 2026-08-20 17:19 by Godzela
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û