±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2494  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

stewart1922

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

[ÇóÖú] ÇóÖú¹ØÓÚÓÃvasp¼ÆËã¶þάʯīϩÄÉÃ×´øËùµÃµ½µÄÄÜ´ø½á¹ûÓ뱨µÀ¶Ô²»ÉÏ

ÒÔǰ¶¼ÊÇËãһάµÄ ×î½üÍ»·¢ÆæÏëÒ»¸ö¶þάµÄÌåϵ ÏëÏÈËãʯīϩµÄÄÜ´øÊÔÊÔ  ÓÅ»¯Í꼸ºÎÖ®ºó¼ÆËãÄÜ´øµÃµ½µÄÄÜ´øÍ¼ºÍ±¨µÀµÄ²îºÜ¶à ÓдóÏÀ×ö¹ý¶þάµÄÌåϵô£¿¿ÉÒÔ·ÖÏíһϾ­Ñéô£¿»òÕßÊÇÏà¹ØµÄINCAR KPOINTSµÄÉèÖà ֮ÀàµÄ

¶àлÁË
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡ï ¡ï
fzx2008: ½ð±Ò+2, ллָ½Ì 2012-04-07 16:49:46
ÇëÔÙÌù³öKPOINTS¡£

·Ç×ÔÇ¢ÊÇÓÃÀ´¼ÆËãÄÜ´øµÄ£¿ÎªÊ²Ã´LORBIT = 11ÄØ£¿ÎªÊ²Ã´Òª¿¼ÂÇ·¶µÂ»ªÁ¦£¿ÄãÊÇËãµÄµ¥Ìõ´ø»¹ÊÇÒª¿¼ÂÇÌõ´øÖ®¼äµÄÏ໥×÷ÓÃÁ¦£¿
5Â¥2012-04-07 16:43:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

ÇëÌù³öÄãµÄ½á¹û£¬ÒÔ¼°Äã²Î¿¼ÎÄÎÄÏ׵Ľá¹û~~
2Â¥2012-04-07 16:34:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

Çë¸ø³öÄãµÄINCARÉèÖÃ~
3Â¥2012-04-07 16:34:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

stewart1922

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
3Â¥: Originally posted by cenwanglai at 2012-04-07 16:34:55:
Çë¸ø³öÄãµÄINCARÉèÖÃ~

ÎÒÓõÄgraphene³¬°ûÊÇ·½ÐεÄ
INCAR  ×ÔÇ¢

   ISTART = 0
   ICHARG = 2

   IBRION = -1
    NSW = 0

     GGA = PE
   NBANDS = 360
   ISPIN = 1
   PREC   = Medium
   NELM   = 100
  NELMIN = 2
   EDIFF  = 1.0e-4
   ISMEAR =  0
   SIGMA  = 0.02
   LWAVE = .False.
  LCHARG = .TRUE.
   IALGO  = 48


   LORBIT = 11
   LREAL = Auto
   LVDW = .TRUE.


·Ç×ÔÇ¢£º

   ISTART = 0
   ICHARG = 11

   IBRION = -1
    NSW = 0

     GGA = PE
   NBANDS = 360
   NEDOS = 2001
   EMAX = 0
   EMIN = -7
   ISPIN = 1
   PREC   = Medium
   NELM   = 100
  NELMIN = 2
   EDIFF  = 1.0e-4
   ISMEAR =  0
   SIGMA  = 0.02
   LWAVE = .False.
  LCHARG = .TRUE.
   IALGO  = 48


   LORBIT = 11
   LREAL = Auto
   LVDW = .TRUE.
4Â¥2012-04-07 16:37:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 324Çóµ÷¼Á +9 ÏëÉÏѧÇóµ÷ 2026-04-03 9/450 2026-04-04 23:57 by ¹û¶³´óÍõ
[¿¼ÑÐ] 0703µ÷¼Á +9 ʰ¾ÁÒ¼ 2026-04-04 10/500 2026-04-04 22:53 by ÀíÏëÔÚʵ¼ùÖ®ÖÐ
[¿¼ÑÐ] Äܶ¯µ÷¼Á326ר˶ +4 wan112233 2026-04-04 4/200 2026-04-04 22:47 by yu221
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ÈÏÕæÇóÉÏѧ 2026-04-03 6/300 2026-04-04 19:51 by dongzh2009
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸½­ÄÏ´óѧ »¯Ñ§¹¤³Ìѧ˶ Çóµ÷¼Á +6 YinTai 2026-04-03 6/300 2026-04-03 22:30 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 311Çóµ÷¼Á +20 zchqwer 2026-04-01 22/1100 2026-04-03 22:09 by lglzsd
[¿¼ÑÐ] Êý¶þÓ¢¶þ348Çóµ÷¼Á +4 hxdzj1 2026-04-03 5/250 2026-04-03 21:25 by zhq0425
[¿¼ÑÐ] 303Çóµ÷¼Á +9 DLkz1314. 2026-03-30 9/450 2026-04-03 18:34 by lsÁõ˧
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì339Çóµ÷¼Á +12 hyz0119 2026-03-31 13/650 2026-04-03 18:33 by lsÁõ˧
[¿¼ÑÐ] 08¹¤¿Æ275·ÖÇóµ÷¼Á +14 AaAa7420 2026-03-31 14/700 2026-04-03 11:13 by cocolv
[¿¼ÑÐ] 071000ÉúÎïѧµ÷¼Á +8 ÖªÕÑÂû 2026-04-02 8/400 2026-04-03 10:36 by macy2011
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ»¯Ñ§Ó뻯¹¤Ñ§Ôº²ÄÁÏÓ뻯¹¤×¨Ë¶£¬360·ÖÇóµ÷¼Á +4 ²»Ô¸Í¸Â¶ÐÕÃûµÄË 2026-04-02 4/200 2026-04-03 09:29 by ÒÅÍüÏûʧµÄž™
[¿¼ÑÐ] 270µ÷¼Á +7 maxjxbsk 2026-04-02 7/350 2026-04-02 09:50 by yulian1987
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +15 ¹þ¹þ¹þ^_^ 2026-03-31 17/850 2026-04-01 21:37 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©¿¼Ñе÷¼Á +5 Ìúº©º©123425 2026-03-31 5/250 2026-04-01 18:01 by syh9288
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +5 ¶¥¼¶²Á²Á 2026-03-31 5/250 2026-04-01 08:15 by fdcxdystjk£¤
[¿¼ÑÐ] Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý +3 lfy760306 2026-03-31 3/150 2026-04-01 01:57 by Creta
[¿¼ÑÐ] Çóµ÷¼Á ÉúÎïѧ 377·Ö +6 zzll03 2026-03-31 6/300 2026-03-31 17:33 by ÌÆãå¶ù
[¿¼ÑÐ] ±¾¿Æ211ÉúÎïҽѧ¹¤³Ì085409Çóµ÷¼Á339·Ö +7 Àï×Óľyy 2026-03-29 7/350 2026-03-31 14:35 by fmesaito
[¿¼ÑÐ] 11408×Ü·Ö309£¬Ò»Ö¾Ô¸¶«ÄÏ´óѧÇóµ÷¼Á£¬²»Ìôרҵ +5 Ì츳´øµ½THU 2026-03-29 6/300 2026-03-30 20:49 by dick_runner
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û