²é¿´: 2468  |  »Ø¸´: 10

tt-0-8

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] ÌáÈ¡DOSÊý¾Ý³öÏÖÒÔÏÂÎÊÌâ

ÔËÐÐsplit_dos³öÏÖ
Unpolarized calculation
RWIGS token not set
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

repent03

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
fzx2008: ½ð±Ò+2, лл»ØÌû½»Á÷£¡ 2012-03-23 00:32:50
tt-0-8: ½ð±Ò+15, ¡ïÓаïÖú, 2 2012-03-23 10:04:44
ʹÓÃlsorbit > 10 ÔÚdoscarÖлá³öÏÖ²»Ö»spd
¾ÝËùÖª split_dosÕâ½Å±¾ÊÇÊʺÏÓÃÓÚLSORBIT=10
ËùÒÔÄãÔÚ>10ÏÂʹÓà ±ØÐë³Ðµ£·çÏÕ ²»±£Ö¤Ò»¶¨¶Ô
ÓÐÐèÒªµÄ»°Äã¿ÉÒԸĽű¾»òÊÇдfortranÈ¥¶ÁÈ¡×ÊÁÏ

ÒÔÉÏÊÇÎÒĿǰÈÏÖª  ÈõÓвî´í»¹Íû³æÓÑÃDz»ÁßÖ¸Õý
3Â¥2012-03-22 23:52:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

µ±LORBIT= 11ʱÌáʾ
Unpolarized calculation
LORBIT > 10
WARNING: not completely test for vasp.4.*
Use at your own risk. Please check results for consistency.
ÊÇʲôԭÒò£¿
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
2Â¥2012-03-22 21:55:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by repent03 at 2012-03-22 23:52:27:
ʹÓÃlsorbit > 10 ÔÚdoscarÖлá³öÏÖ²»Ö»spd
¾ÝËùÖª split_dosÕâ½Å±¾ÊÇÊʺÏÓÃÓÚLSORBIT=10
ËùÒÔÄãÔÚ>10ÏÂʹÓà ±ØÐë³Ðµ£·çÏÕ ²»±£Ö¤Ò»¶¨¶Ô
ÓÐÐèÒªµÄ»°Äã¿ÉÒԸĽű¾»òÊÇдfortranÈ¥¶ÁÈ¡×ÊÁÏ

ÒÔÉÏÊÇÎÒĿǰ ...

¸Ä³É10Ò²ÊÇÒ»ÑùµÄÌáʾ°¡
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
4Â¥2012-03-23 10:04:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

repent03

½ð³æ (СÓÐÃûÆø)

ÎÒ֮ǰÓйý´ÓDOSCARÓëPROCARÀ´×ödosͼ

Ç÷ÊÆÒ»Ñù lorbit = 10 ʹÓÃsplit_dos Ó¦ÊÇûÎÊÌâµÄ
5Â¥2012-03-23 12:28:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by repent03 at 2012-03-23 12:28:18:
ÎÒ֮ǰÓйý´ÓDOSCARÓëPROCARÀ´×ödosͼ

Ç÷ÊÆÒ»Ñù lorbit = 10 ʹÓÃsplit_dos Ó¦ÊÇûÎÊÌâµÄ

¼ÆËãdos£¬ ³ýÁËINCARÀï¼Ólorbit=10£¬»¹ÒªÔö¼ÓÆäËüµÄ²ÎÊýÂð£¿
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
6Â¥2012-03-23 15:53:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

repent03

½ð³æ (СÓÐÃûÆø)

¡ï
ºØÒÇ: ½ð±Ò+1, лл²ÎÓëÌÖÂÛ 2012-03-24 10:13:31
dos ¼ÆËãÊÇ nonSCF¾²Ì¬¼ÆËã ±ØÐë¶ÁÈë×ÔÇ¢¼ÆËãµÄCHGCAR

ËùÒÔÐèÒª¼ÓÉÏICHARG = 11

NSWÎÞÐëÉèÖµ »òÖ±½ÓÉè0Òà¿É

KPOINTS¸ñµãÒª¼ÓÃÜ   

Ó¡ÏóÖоÍÕâЩ  Èç¹û»¹ÓÐʲôÐèҪעÒâµÄÊÂÏîÇë¸÷λ³æÓѶಹ³ä ¸Ðл¡«
7Â¥2012-03-24 00:23:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by repent03 at 2012-03-24 00:23:05:
dos ¼ÆËãÊÇ nonSCF¾²Ì¬¼ÆËã ±ØÐë¶ÁÈë×ÔÇ¢¼ÆËãµÄCHGCAR

ËùÒÔÐèÒª¼ÓÉÏICHARG = 11

NSWÎÞÐëÉèÖµ »òÖ±½ÓÉè0Òà¿É

KPOINTS¸ñµãÒª¼ÓÃÜ   

Ó¡ÏóÖоÍÕâЩ  Èç¹û»¹ÓÐʲôÐèҪעÒâµÄÊÂÏîÇë¸÷λ³æÓѶಹ³ä ¸Ðл¡«

ICHARG = 11ÕâÑùÉèÖûáÖ±½ÓÌáʾ>10 ÎÞ·¨ÌáÈ¡CHGCARÐÅÏ¢
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
8Â¥2012-03-24 10:30:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

repent03

½ð³æ (СÓÐÃûÆø)

¡ï
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-03-25 09:30:56
ÕâÊÇÒòΪÄãÔËËãdosµÄµ±Ç°Ä¿Â¼ÏÂûÓÐ×ÔÇ¢¼ÆËãµÄCHGCARÕâ¸öµµ°¸´æÔÚ

ÒòΪ²»´æÔÚ ×ÔÈ»±ãÎÞ·¨ÌáÈ¡ÁË
9Â¥2012-03-24 15:15:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
9Â¥: Originally posted by repent03 at 2012-03-24 15:15:20:
ÕâÊÇÒòΪÄãÔËËãdosµÄµ±Ç°Ä¿Â¼ÏÂûÓÐ×ÔÇ¢¼ÆËãµÄCHGCARÕâ¸öµµ°¸´æÔÚ

ÒòΪ²»´æÔÚ ×ÔÈ»±ãÎÞ·¨ÌáÈ¡ÁË

Õâ¸öÎÒÖªµÀÊÇΪʲôÁË£¬µ«ÊÇlorbit»¹ÊDz»ÖªµÀ£¬Éè³É10£¬»¹ÊÇÌáʾ>10ÓзçÏÕ£¬¸Äsplit£¬ÓÐÌáʾûÉèRWIGS
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
10Â¥2012-03-24 20:21:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tt-0-8 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-28 16:41 by winsaint
[»ù½ðÉêÇë] Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ +11 Kittylucky 2026-08-27 12/600 2026-08-28 16:26 by lyxiaomc
[»ù½ðÉêÇë] Â鷳ר¼ÒÃÇ¿´¿´ÆÀίÃǵÄÒâ¼û£¨F¿ÚÃæÉÏ£© +4 gdd2018 2026-08-28 9/450 2026-08-28 14:22 by jklily
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[ÎÄѧ·¼²ÝÔ°] ÃÎÏë +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[»ù½ðÉêÇë] ÎÒ²»Àí½â£¡ +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +7 process2012 2026-08-23 10/500 2026-08-26 19:23 by hmhminy
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +22 ÑòÑü°å 2026-08-21 25/1250 2026-08-26 15:00 by zuocuiping
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] ¹ú¼ÊºÏ×÷¿É²éÁË£¬ÖÐÁËÃæÉÏ (EPI+1)(½ð±Ò+50) +18 Ldrop2023 2026-08-26 18/900 2026-08-26 11:15 by cmrandy
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»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
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û