24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 5246  |  »Ø¸´: 10

gloomy2004

½ð³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿VASP¼ÆËãµÄKPOINTS ÉèÖã¬ÇóÖú

1.ÇëÎʹØÓÚKpoints ÉèÖã¬Èç¹ûÐèÒªµÄÖ»ÊÇ lattice relaxation, ÕÒµ½Îȶ¨£¬µÍÄܵĽṹ£¬ ÊDz»ÊÇ¿ÉÒÔÑ¡Ôñauto-matic? auto-matic KµãµÄÉèÖÃÊDz»Êǰ´ÕÕ¾§¸ñ³£Êýa.b cµÄ±ÈÀ´ÉèÖã¿
2. Èç¹ûÐèÒªËãband structure »òÕßDOS ʱºò£¬ ²ÅÐèÒªÊÖ¶¯Ñ¡È¡¸ß¶Ô³ÆKµã£¬right?

3.lattice relaxation²½ÖèÈçºÎ£¿
Ìù¸öINCAR¹ýÀ´£¬ÇëÐмҰïæ¿´¿´¡£
SYSTEM=Mn 200GPa
PREC=Normal
ECUT=450
EDIFF=1e-4
IBRION=2
ISIF=3
NSW=60
ISMEAR =1; SIGMA=0.1
POTIM=0.05
ISTART=0
PSTRESS=2000
LWAVE = FALSE
LCHARG = FALSE
#SYMPREC=1e-9

Õâ¸öINCAR£¬relaxationÖ®ºó£¬ µÃµ½CONTCAR£¬ È»ºócp CONTCAR POSCAR,
¼ÌÐørelaxation, Ö±µ½Ò»¸öÑ­»·¾Í¿ÉÒÔ´ïµ½¼ÆË㾫¶È£¬¾ÍËãrelaxationÍêÈ«£¬ÊÇÕâÑùÂð£¿

3. ¡°½á¹¹ÓÅ»¯Ê±Ã¿¸öÔ­×ÓÊÜÁ¦¡±£¬ ´ÓÄÄÀï¿ÉÒÔ¿´µ½£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP lywiailyw ¿ÆÑÐ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

kgdu

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gzqdyouxia(½ð±Ò+1):ллÌáʾ 2011-01-08 10:45:39
gloomy2004(½ð±Ò+10):Ì«¸ÐлÁË£¬ÄúµÄ»Ø´ð½â¾öÁËÎÒµÄÒÉ»ó£¬ËµµÃÕæÇå³þ£¬ÎÒÕâÐÂÊÖÒ²¶¼¿´¶®ÁË¡£Ð»Ð»¡£ 2011-01-08 12:35:20
ÒýÓûØÌû:
Originally posted by gloomy2004 at 2011-01-08 06:48:22:
1.ÇëÎʹØÓÚKpoints ÉèÖã¬Èç¹ûÐèÒªµÄÖ»ÊÇ lattice relaxation, ÕÒµ½Îȶ¨£¬µÍÄܵĽṹ£¬ ÊDz»ÊÇ¿ÉÒÔÑ¡Ôñauto-matic? auto-matic KµãµÄÉèÖÃÊDz»Êǰ´ÕÕ¾§¸ñ³£Êýa.b cµÄ±ÈÀ´ÉèÖã¿
2. Èç¹ûÐèÒªËãband structure »òÕß ...

relaxationʱKpointsÓÃauto¾Í¿ÉÒÔÁË£¬ÉèÖñê×¼¿ÉÒԲο¼ http://muchong.com/bbs/viewthread.php?tid=2766048&fpage=1

band structure µÄʱºòÒª×Ô¼ºÉèÖø߶ԳƵ㣬 ÔÚÍøÉÏËÑÏÂSiÄÜ´øµÄ¼ÆËã¡£dos¼ÆËãÊǼÓÃÜKpoints¾Í¿ÉÒÔÁË¡£Õâ¸ö˵µÃºÜÏêϸhttp://muchong.com/bbs/viewthread.php?tid=2111169

¼ÆËã¾§¸ñ³£Êý£¬²»¸Ä±äÐÎ×´ÓÃISIF=7¾Í¿ÉÒÔÁË£¬²»¹ýÒ»°ã¶¼ÊÇÉèÖúöೣÊýÔÙ×öÄâºÏ±È½Ï׼ȷ¡£°´ÄãÉÏÃæËµµÄ×örelaxationºóµÃµ½µÄCONTCAR¾ÍÊÇ×îÓнṹÁË£¬¼ÆËãÆäËûÐÔÖÊǰÔÙ×öÒ»´Î¾²Ì¬¼ÆËã¾Í¿ÉÒÔÁË£¨¸Ä±äISIF=2£©¡£

ÊÜÁ¦´ÓOUTCARÀïÃæÕÒforce¾ÍÐС£
2Â¥2011-01-08 10:17:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gloomy2004

½ð³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by kgdu at 2011-01-08 10:17:43:


relaxationʱKpointsÓÃauto¾Í¿ÉÒÔÁË£¬ÉèÖñê×¼¿ÉÒԲο¼ http://muchong.com/bbs/viewthread.php?tid=2766048&fpage=1

band structure µÄʱºòÒª×Ô¼ºÉèÖø߶ԳƵ㣬 ÔÚÍøÉÏËÑÏÂSiÄÜ´øµÄ¼ÆËã¡£d ...

ÓÐÒ»¾äû¿´¶®£¬¡°ÉèÖÃÐí¶à²ÎÊýÈ»ºóÄâºÏ¡±ÊÇÖ¸ÄÄЩ²ÎÊý£¿ÈçºÎÄâºÏ£¿ÕâÑù×öµÄºÃ´¦ÊÇʲô£¿²»ÕâÑù×ö£¬Ö±½ÓÏñÎÒµÄINCARÄÇÑùÉèÖýá¹û»áÓÐʲôȱÏÝ£¿
3Â¥2011-01-08 12:37:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gloomy2004

½ð³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by kgdu at 2011-01-08 10:17:43:


relaxationʱKpointsÓÃauto¾Í¿ÉÒÔÁË£¬ÉèÖñê×¼¿ÉÒԲο¼ http://muchong.com/bbs/viewthread.php?tid=2766048&fpage=1

band structure µÄʱºòÒª×Ô¼ºÉèÖø߶ԳƵ㣬 ÔÚÍøÉÏËÑÏÂSiÄÜ´øµÄ¼ÆËã¡£d ...

»¹ÓУ¬ÎÒ´ÓOUTCARÀïÃæ·¢ÏÖÁ˺ü¸Ïîforce£¬¶¼´ú±íÊ²Ã´ÄØ£¿Õû¸öoutcarÎļþ£¬³ýÁËÄÜÁ¿µÈÓÐÏ޵ļ¸ÏîÍ⣬ºÃ¶àÏîÎÒ²»¶®¶¼ÊÇʲôÒâ˼£¬ÓÐûÓÐÒ»¸öÏêϸµÄ˵Ã÷¹ØÓÚoutcarÎļþÖи÷ÏîµÄÒâÒ壿

ÎÒ´ÓºòÀÏʦµÄ×ÊÁÏÖÐÖªµÀ£¬ÓÅ»¯½á¹¹Ê±£¬²ÎÊýµÄÑ¡ÔñÓÉenthalpy µÄ¾«È·¶ÈÀ´È·¶¨¡£ÓÐÈË˵£¬»¹ÒªÍ¬Ê±¿¼ÂÇ¡°Ã¿¸öÔ­×ÓÊÜÁ¦¡±£¬ÎÒ²»ÖªµÀoutcarÖеÄÄĸöforce¶ÔÓ¦µÄÊÇÔ­×ÓÊÜÁ¦¡£ÇëÖ¸½Ì¡£Ð»Ð»£¡

[ Last edited by gloomy2004 on 2011-1-8 at 12:53 ]
4Â¥2011-01-08 12:44:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kgdu

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gzqdyouxia(½ð±Ò+2):ллָµã 2011-01-08 15:39:30
ÒýÓûØÌû:
Originally posted by gloomy2004 at 2011-01-08 12:44:47:


»¹ÓУ¬ÎÒ´ÓOUTCARÀïÃæ·¢ÏÖÁ˺ü¸Ïîforce£¬¶¼´ú±íÊ²Ã´ÄØ£¿Õû¸öoutcarÎļþ£¬³ýÁËÄÜÁ¿µÈÓÐÏ޵ļ¸ÏîÍ⣬ºÃ¶àÏîÎÒ²»¶®¶¼ÊÇʲôÒâ˼£¬ÓÐûÓÐÒ»¸öÏêϸµÄ˵Ã÷¹ØÓÚoutcarÎļþÖи÷ÏîµÄÒâÒ壿

ÎÒ´ÓºòÀÏʦµÄ×ÊÁÏÖÐÖªµÀ ...

Ö¸½Ì̸²»ÉÏ£¡ÎҾͶ®Ò»µãµã

-------------------------------- Iteration    2(   1)  ---------------------
Õâ¸ö±íʾµÚ¶þ¸öÀë×Ó²½£¬µÚÒ»´Îµü´ú£¨µç×Ó²½£©£¬Ò»¸öÀë×Ó²½ÖÐÀë×ÓµÄ×ø±ê²»¸Ä±ä£¬²»¶Ï¸Ä±äµçºÉÃܶȣ¬×îÖÕÊÕÁ²£¬²¢¼ÆËãÿ¸öÀë×ÓµÄÊÜÁ¦£¬ÈôÊÜÁ¦Ð¡ÓÚÉ趨ֵ£¬ÔòÍ£Ö¹µÃ³ö×îÓż¸ºÎ¹¹ÐÍ¡£Èô´óÓÚÔò¸ù¾ÝÊÜÁ¦À´¸Ä±äÀë×Ó£¨Ô­×Ӻˣ©×ø±ê£¬ÔÚ¿ªÊ¼ÏÂÒ»´ÎÀë×Ó²½£¬²»¶ÏÑ­»·¡£


¼ÆËã¾§¸ñ³£Êýʱ£¬¶à¸ö²ÎÊý£¬¾ÍÊÇÉèÖò»Í¬µÄ¾§¸ñ³£Êý£¬·Ö±ð¼ÆËãÄÜÁ¿£¬×îºóÓÃÌå»ýÓëÄÜÁ¿µÄ·½³ÌÄâºÏ£¬ÎÒÒ»°ãÊÇÓõÄISIF=7×öµÄÓÅ»¯£¬ÕâÑùºÃÏñ²»ºÃ£¬Äã¿´¿´Õâ¸ö°É¡£
http://muchong.com/bbs/viewthread.php?tid=2267882

ÆÚ´ý¸ßÊÖ¸ø³ö¸üÏêϸµÄ½â´ð£¡
5Â¥2011-01-08 15:01:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gloomy2004

½ð³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by kgdu at 2011-01-08 15:01:25:


Ö¸½Ì̸²»ÉÏ£¡ÎҾͶ®Ò»µãµã

-------------------------------- Iteration    2(   1)  ---------------------
Õâ¸ö±íʾµÚ¶þ¸öÀë×Ó²½£¬µÚÒ»´Îµü´ú£¨µç×Ó²½£©£¬Ò»¸öÀë×Ó²½ÖÐÀë×ÓµÄ×ø±ê²»¸Ä±ä£¬²»¶Ï¸Ä±äµçºÉÃÜ ...

¸Ðл¸Ðл£¬ ÏÖÔÚºÃÏñ¶®ÁË£¬Êµ¼Ê²ÙÁ·ÆðÀ´ÔÙ»ØÀ´ÎÊ¡£

[ Last edited by gloomy2004 on 2011-1-8 at 23:41 ]
6Â¥2011-01-08 23:38:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hs0218

½ð³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ѧϰÁË
7Â¥2012-10-24 16:23:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sungjen

Òø³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by kgdu at 2011-01-08 15:01:25
Ö¸½Ì̸²»ÉÏ£¡ÎҾͶ®Ò»µãµã

-------------------------------- Iteration    2(   1)  ---------------------
Õâ¸ö±íʾµÚ¶þ¸öÀë×Ó²½£¬µÚÒ»´Îµü´ú£¨µç×Ó²½£©£¬Ò»¸öÀë×Ó²½ÖÐÀë×ÓµÄ×ø±ê²»¸Ä±ä£¬²»¶Ï¸Ä±äµçºÉÃÜ¶È ...

Õâλ´ó¸çÄܲ»ÄÜÔÙ¸øµãÖ¸½Ì°¡  ÎÒÏë×öÎÞ¶¨ÐͽṹÖÐÀë×ÓÊÜÁ¦£¬²»ÖªµÀ¸Ã´ÓºÎ×öÆð£¬
8Â¥2013-06-11 14:35:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sungjen

Òø³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by kgdu at 2011-01-08 15:01:25
Ö¸½Ì̸²»ÉÏ£¡ÎҾͶ®Ò»µãµã

-------------------------------- Iteration    2(   1)  ---------------------
Õâ¸ö±íʾµÚ¶þ¸öÀë×Ó²½£¬µÚÒ»´Îµü´ú£¨µç×Ó²½£©£¬Ò»¸öÀë×Ó²½ÖÐÀë×ÓµÄ×ø±ê²»¸Ä±ä£¬²»¶Ï¸Ä±äµçºÉÃÜ¶È ...

ÏëÎÊÏÂÈç¹û×ö¾²Ì¬¼ÆË㣬ÊDz»ÊÇÖ»ÓÐÒ»¸öÀë×Óši£¿£¿£¿£¿
9Â¥2013-09-08 10:40:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sungjen

Òø³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by kgdu at 2011-01-08 15:01:25
Ö¸½Ì̸²»ÉÏ£¡ÎҾͶ®Ò»µãµã

-------------------------------- Iteration    2(   1)  ---------------------
Õâ¸ö±íʾµÚ¶þ¸öÀë×Ó²½£¬µÚÒ»´Îµü´ú£¨µç×Ó²½£©£¬Ò»¸öÀë×Ó²½ÖÐÀë×ÓµÄ×ø±ê²»¸Ä±ä£¬²»¶Ï¸Ä±äµçºÉÃÜ¶È ...

²»ÊÇ°É £¬ÎÒµÄÖ»ÓÐÒ»¸öÀë×Óši£¬µ«ÊÇ×îºó×ø±ê»¹ÊDZäÁ˰¡
10Â¥2013-09-08 11:14:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

whyyzdy

Í­³æ (³õÈëÎÄ̳)


·¹ýѧϰ
11Â¥2013-12-09 22:50:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gloomy2004 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.5.4,¿ÆÄ¿È«,¿É+¼± +3 7K1CJE38xLG4 2026-08-25 3/150 2026-08-25 23:20 by cNXvBfCpiZOM
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ÓÐûÓдóÉñ°ïÎÒ¿´¿´»ù½ð´úÂë 28+4 1234567wang 2026-08-24 10/500 2026-08-25 19:15 by lfy8008
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 19/950 2026-08-25 17:57 by chick875
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +20 ÑòÑü°å 2026-08-21 23/1150 2026-08-25 16:34 by zsna
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +17 kkkl_v 2026-08-19 18/900 2026-08-25 09:41 by windflowerwy
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +7 Ñ׻ƹóëÐ 2026-08-22 8/400 2026-08-25 08:48 by ZJTJZ
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»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] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û