Znn3bq.jpeg
²é¿´: 4490  |  »Ø¸´: 7
±¾Ìû²úÉú 1 ¸ö 1STÇ¿Ìû £¬µã»÷ÕâÀï½øÐв鿴

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

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

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÓÃCHGCAR²»ÊǼÆËãµçºÉÃܶÈÂð£¬ÔõôÓÃÀ´¼ÆËãdosÂð£¿
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
5Â¥2012-03-23 16:11:08
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qlm2001

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2876348Â¥: Originally posted by hezhu at 2011-10-22 19:25:00
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´VASPÊÖ²á ...

4Â¥µÄ»Ø¸´Ì«ºÃÁË£¬ÕýÐèÒªÕâ¸öÄØ
ÁíÍâÏëÎÊËÄÂ¥Ò»¸öÎÊÌ⣬ÔÚ×ö¾§¸ñ³£ÊýÓÅ»¯Ê±£¬¾§°ûÈ¡¶à´óÄØ£¿Ö»È¡µ¥°ûÄØ£¿»¹ÊÇ´óµãºÃÄØ£¿
6Â¥2012-08-10 09:51:58
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

okhuiping

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by liuhuimeiwoo at 2011-10-21 17:29:02
LSÊÇ¶ÔµÄ µ«ÊÇÖµµÃ×¢ÒâµÄÊÇ ¾²Ì¬¼ÆËãºÍÄÜÁ¿ÓÅ»¯µÄISMEARÊDz»Ò»ÑùµÄ ×îºóµÄÄÜÁ¿Ó¦¸ÃÒ²ÊDz»Ì«Ò»ÑùµÄ

¾²Ì¬¼ÆËãºÍÓÅ»¯µÄµÄISMEARÊDz»Ò»ÑùµÄ£¬ÄǸÃÈçºÎÑ¡ÔñÄØ£¿ÎÒÒ»°ã¶¼ÊÇÑ¡ÔñISMEAR=-5µÄ
ԽŬÁ¦£¬Ô½ÐÒÔË¡¢¡¢¡¢¡¢¡¢¡¢Ô½·ÅËÉ£¬Ô½¿ªÐÄ¡¢¡¢¡¢¡¢¡¢¡¢
8Â¥2014-08-06 20:20:13
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gougou531 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +21 Eecho# 2026-04-03 21/1050 2026-04-08 22:55 by Öí»á·É
[¿¼ÑÐ] »úеר˶273ÇëÇóµ÷¼Á +6 ¸ýÉêÈÉÉê 2026-04-07 6/300 2026-04-08 22:41 by bljnqdcc
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶306·ÖÕÒºÏÊʵ÷¼Á +27 ²×º£ÇáÖÛe 2026-04-06 28/1400 2026-04-08 22:06 by wdyheheeh
[¿¼ÑÐ] 324Çóµ÷¼Á +17 ÏëÉÏѧÇóµ÷ 2026-04-03 17/850 2026-04-08 20:04 by ÎÒ¼õ·Ê1
[¿¼ÑÐ] ²ÄÁÏר˶µ÷¼Á +14 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 15/750 2026-04-08 19:36 by cheerful9622
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +6 ÏàÐűػá¹ââÍòÕ 2026-04-07 7/350 2026-04-08 16:49 by tjzhao
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬085600£¬344·ÖÇóµ÷¼Á +11 µ÷¼ÁÉϰ¶«^ 2026-04-05 12/600 2026-04-08 16:17 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ-22408¼ÆËã»ú-292·Ö-Çó»ªÄÏʦ·¶´óѧµ÷¼Á +5 °®¶ÁÊéµÄСöùÓã 2026-04-02 5/250 2026-04-08 14:55 by CASС»¨¹¤
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +11 masss11222 2026-04-07 14/700 2026-04-08 11:06 by yulian1987
[¿¼ÑÐ] Ò»Ö¾Ô¸085404£¬×Ü·Ö291£¬Ëļ¶Òѹý£¬Çóµ÷¼Á +9 °¢¿¡°¢¿¡°¢¿¡ 2026-04-04 11/550 2026-04-08 10:56 by ѧԱXf6pzY
[¿¼ÑÐ] 312 »¯¹¤»òÖÆÒ©µ÷¼Á +9 ССī123 2026-04-02 10/500 2026-04-08 10:30 by screening
[¿¼ÑÐ] 085404 293Çóµ÷¼Á +8 ÓÂÔ¶¿â°®314 2026-04-06 9/450 2026-04-07 13:05 by flydream1314
[¿¼ÑÐ] ѧ˶»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧ320+Çóµ÷¼Á +9 ÅûÐÇºÓ 2026-04-02 9/450 2026-04-07 12:53 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +11 ´ó»ðɽС»ðɽ 2026-04-05 11/550 2026-04-06 22:55 by yunlongyang
[¿¼ÑÐ] Çóµ÷¼Áµ½²ÄÁÏ +5 ³Ì9915 2026-04-06 5/250 2026-04-06 15:21 by yulian1987
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õij211 0703»¯Ñ§×Ü·Ö339Çóµ÷¼Á +7 Íí·ç²»Íí 2026-04-04 7/350 2026-04-06 14:06 by houyaoxu
[¿¼ÑÐ] ¿¼ÑÐÉúÎïѧ¿¼AÇø211£¬³õÊÔ322£¬¿ÆÄ¿Éú»¯ºÍÉúÎï×ۺϣ¬Çóµ÷¼Á +6 ¡£¡£¡£54 2026-04-03 6/300 2026-04-05 14:54 by JOKER0401
[¿¼ÑÐ] µ÷¼Á0855-288 +5 xÐܶþa 2026-04-03 5/250 2026-04-04 00:19 by Öí»á·É
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] 279Çóµ÷¼Á +6 qazplm0852 2026-04-02 6/300 2026-04-03 10:03 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û