±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3307  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

632280562

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] CASTEPÔÚ¼ÆËãÊdzöÏÖÎÊÌâÀ²£¬Çó´óÏÀ°ïæ°¡¡£¡£¡£

ÎÒµÄCASTEPÔÚ¼ÆËãÇ°Ãæ¼¸¸ö²ÄÁϵÄʱºò¶¼Í¦ºÃµÄ£¬¿ÉÊÇÔÙ¼ÆËãÒ»¸öеľͳöÏÖÎÊÌâÀ²£¬¾ßÌå±íÏÖÔÚ²»ÄܽøÐм¸ºÎÓÅ»¯£¬Îұ任ÁËһϽضÏÄÜÒÔ¼°k-point ¶¼²»ÐУ¬Èí¼þÌáʾΪ£º
Warning: There are no empty bands for at least one kpoint and spin; this may
          slow the convergence and/or lead to an inaccurate groundstate.
          If this warning persists, you should consider increasing nextra_bands
          and/or reducing smearing_width in the param file.
          Recommend using nextra_bands of 6 to 13.
»¹ÇëÄÇλ´óÏÀ°ïæ½â¾öһϰ¡£¬Ð»Ð»À²£¡£¡£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»Ô­Àí×ÊÁÏ»ã±à

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

632280562

Òø³æ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
6Â¥: Originally posted by nan1026feng at 2012-03-13 15:51:54:
ÎÒÔø¾­Ò²Óöµ½¹ýÕâ¸öÎÊÌ⣬ÔÚ¼ÆËã½ðÊô²ÄÁϵÄʱºò¶¼ÐèÒªÔö¼Ó¿Õ´ø»òÕß¼õСsmearingÖµ£¬¾ßÌå·½·¨ÊÇrun¡ª¡ªfiles¡ª¡ªsave files£¨projectÏÂÃæ»á¶à¼¸¸öÎļþ£©¡ª¡ª´ò¿ª**.param¡ª¡ªÕÒµ½ÉÏÃæÌáµ½µÄÄÇÁ½¸ö²ÎÊý£¬²¢×öÏàÓ¦¸ü ...

¿ÉÊÇĿǰÎÒµÄsmearingÖµÊÇ0.1     Èç¹ûÒª¼õСµÄ»°»¹Òª¼õСµ½Ê²Ã´³Ì¶È°¡£¡»¹ÍûÄúÖ¸½Ì£¬ºÇºÇ£¡£¡Ð»Ð»
7Â¥2012-03-14 10:39:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

sunboyccc

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
fzx2008(½ð±Ò+1): лл»ØÌû½»Á÷£¡ 2012-03-11 22:44:08
¡°Ç°Ã漸¸ö²ÄÁÏ¡±ÊÇ˵Äã¼ÆËãµÄ²ÄÁϲ»Í¬Âð£¿Èç¹û¼ÆËã½ðÊôµÈһЩ²ÄÁÏÐèÒªÔö¼Ó¿Õ´øÊýÁ¿¡ª¡ª±ØÐëµÄ
2Â¥2012-03-11 17:50:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lbambool

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
fzx2008(½ð±Ò+1): лл»ØÌû½»Á÷£¡ 2012-03-11 22:44:20
É趨¼ÆËãÌõ¼þʱ£¬µãÒ»ÏÂfiles£¬È»ºóÔÚµ¯³ö´°¿ÚÀïµã»÷save files£¬ÕâÑù»á°ÑÊäÈëÌõ¼þÒÔÎļþµÄÐÎʽ´æÏÂÀ´£¬µã¿ªÄǸö****.paramÎļþ£¬È»ºó°´Ìáʾ°Ñ nextra_bands Öµ´Ó 6¸ÄΪ 13¡£
increasing nextra_bands
reducing smearing_width

Ìáʾ˵µÃºÜÇå³þÒª¸ÄÕâÁ½Öµ£¬Ç°Ò»¸öÊÇÌá¸ß£¬±È½ÏÈÝÒ×£¬ºóÃæÒ»¸öÖµÒ»°ãÒѾ­±È½ÏСÁË£¬ÔÙ¼õС²»ÖªµÀÐв»ÐУ¬ÄãÒ²¿ÉÒÔÊÔһϡ£
¦¨¸§ÇÙÄÖÊÐÍ⣬¶ÀÏÐɽˮ¼ä¦¨
3Â¥2012-03-11 21:44:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

632280562

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Â¥: Originally posted by lbambool at 2012-03-11 21:44:12:
É趨¼ÆËãÌõ¼þʱ£¬µãÒ»ÏÂfiles£¬È»ºóÔÚµ¯³ö´°¿ÚÀïµã»÷save files£¬ÕâÑù»á°ÑÊäÈëÌõ¼þÒÔÎļþµÄÐÎʽ´æÏÂÀ´£¬µã¿ªÄǸö****.paramÎļþ£¬È»ºó°´Ìáʾ°Ñ nextra_bands Öµ´Ó 6¸ÄΪ 13¡£
increasing nextra_bands
reducing ...

nextra_bandsºÍ reducing smearingÖµÔÚÄǸöµØ·½Ð޸İ¡£¬ÎÒĿǰ»¹Ã»ÓÐÕÒµ½°¡£¿£¿ºÇºÇ
4Â¥2012-03-12 08:55:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] ²ÄÁÏרҵÉ격 +3 ¶ÅÓêæÃdyt 2026-03-29 3/150 2026-03-31 02:04 by nxgogo
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +4 Çñgl 2026-03-30 8/400 2026-03-31 01:13 by Ccclqqq
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +8 hyl3153942 2026-03-29 8/400 2026-03-30 20:45 by dophin1985
[¿¼ÑÐ] 289Çóµ÷¼Á +16 ÐÂʱ´ú²ÄÁÏ 2026-03-27 16/800 2026-03-30 19:04 by Wang200018
[Óлú½»Á÷] ¿¼Ñе÷¼Á +8 watb 2026-03-26 8/400 2026-03-30 18:40 by 544594351
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏ¿ª´óѧ0710ÉúÎïѧ359Çóµ÷¼Á +5 ÍÃÍÃÍÃ111223314 2026-03-29 7/350 2026-03-30 18:29 by ÍÃÍÃÍÃ111223314
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸ÄÏÀí¹¤²ÄÁϹ¤³Ì ±¾¿Æºþ¹¤´ó Çóµ÷¼Á +12 ÓóÄàСÁåîõ 2026-03-28 12/600 2026-03-30 17:06 by wangjy2002
[¿¼ÑÐ] 283Çóµ÷¼Á£¨080500£© +14 A child 2026-03-27 14/700 2026-03-30 12:06 by ̽123
[¿¼ÑÐ] 282Çóµ÷¼Á +4 wcq131415 2026-03-24 4/200 2026-03-30 10:39 by Delta2012
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿085601²ÄÁϹ¤³Ìר˶ | ×Ü·Ö272 | +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-29 20:21 by dophin1985
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-03-26 6/300 2026-03-29 01:11 by hanserlol
[¿¼ÑÐ] ±¾¿ÆÐÂÄÜÔ´¿ÆÑ§Ó빤³Ì£¬Ò»Ö¾Ô¸»ªÀíÄܶ¯285Çóµ÷¼Á +3 AZMK 2026-03-27 5/250 2026-03-28 16:19 by xxxsssccc
[¿¼ÑÐ] 070300Çóµ÷¼Á306·Ö +4 26ÒªÉϰ¶ 2026-03-27 4/200 2026-03-28 13:06 by ÌÆãå¶ù
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼ÁÒ»Ö¾Ô¸¹þ¹¤´ó324 +7 ãÆÐñ¶« 2026-03-28 9/450 2026-03-28 08:51 by Xu de nuo
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +4 °®³Ô·¬ÇѵÄÐñ 2026-03-24 5/250 2026-03-27 17:50 by kiokin
[ÂÛÎÄͶ¸å] Journal of Mechanical Science and Technology +3 Russ_ss 2026-03-25 5/250 2026-03-27 10:49 by ½С¹û»­´ó±ý
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ303Çóµ÷¼Á +3 zzffylgg 2026-03-24 3/150 2026-03-27 10:42 by shangxh
[¿¼ÑÐ] »·¾³×¨Ë¶324·ÖÇóµ÷¼ÁÍÆ¼ö +5 ÐùСÄþ¡ª¡ª 2026-03-26 5/250 2026-03-26 12:05 by i_cooler
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û