±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2763  |  »Ø¸´: 17
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Prettyswan

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿ÈçºÎ´¦ÀíËã²»¶¯µÄÇé¿ö

ÎÒ¼ÆËãBaFe2As2ÌåϵµÄ²ôÔӵĽṹ³ÛÔ¥£¬80¸öÔ­×Ó£¬5¡Á5¡Á5µÄkmesh£¬½á¹ûËã²»¶¯ÁË¡£ÓÉÓÚÒÔǰËã¹ýCaFe2As2µÄ80¸öÔ­×ӵIJôÔÓ£¬½á¹¹¸úÕâ¸öÊÇÒ»ÑùµÄ¡¢²ÎÊýÒ²Ò»Ñù£¬¾ÍÖ±½ÓÄùýÀ´ÓÃÁË£¬±¾À´ÒÔΪûÓÐÎÊÌâµÄµ«ÊÇ·¢ÏÖËã²»¶¯ÁË£¨¼¯ÈºÈÔÈ»»áʧȥÏìÓ¦£¬²¢ÇҰѽø³ÌɱËÀ£©¡£ÎÒtopÁËÒ»ÏÂ
ÒýÓûØÌû:
top - 20:33:26 up 28 days,  4:15,  1 user,  load average: 1.62, 1.14, 1.04
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 77.3% us, 22.5% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.2% si
Mem:   4040672k total,  3542632k used,   498040k free,    15588k buffers
Swap:  2096472k total,    69036k used,  2027436k free,    41792k cached

ÎÒÒÔΪÊÇÄÚ´æ²»¹»ÁË£¨Õ¼ÓÃÁ˽«½ü90%£©£¬¸ù¾Ý˵Ã÷ÊéµÄ¡¶6.68   Not enough memory, what to do¡·ÐÞ¸ÄÁËINCAR
ÒýÓûØÌû:
System = BaFe2As2 afm1-DopSe:3.125%
PREC = Accurate
ISPIN = 2
MAGMOM = 16*0 16*3 16*-3 32*0
ISMEAR = 1
SIGMA = 0.20
ISTART = 0
EDIFF = 1E-5
EDIFFG = -1E-3
ICHARG = 2
ENCUT = 310
NSW = 60
IBRION = 2
ISIF £½ 3 #Full relaxtion
POTIM £½ 0.2
LORBIT = 11

LREAL = Auto
LPLANE £½ .TRUE.
LSCALU £½ .FALSE.
LCHARG = .FALSE. #Á¬Í¬µÄLWAVEºÍISYM¶¼ÊǸù¾Ý˵Ã÷ÊéÉϵÄÉèÖõÄ
LWAVE = .FALSE.
ISYM = 0
NPAR £½ 1
NSIM £½ 4

½á¹û·¢ÏÖ»¹ÊDz»ÐУ¬È´ºÃÏñ²»ÊÇÄÚ´æ²»¹»£¬µ«ÊǼ¯ÈºÈÔÈ»»áʧȥÏìÓ¦£¬²¢ÇҰѽø³ÌɱËÀ
ÒýÓûØÌû:
top - 20:58:46 up 28 days,  4:40,  1 user,  load average: 4.42, 8.11, 6.55
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 83.1% us, 16.8% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.1% si
Mem:   4040672k total,  2679192k used,  1361480k free,     3856k buffers
Swap:  2096472k total,   109684k used,  1986788k free,    41344k cached

ÇëÎÊ´ó¼ÒÊÇÈçºÎÓ¦¶ÔËã²»¶¯µÄÇé¿öµÄÄØ£¿kpoints
ÒýÓûØÌû:
Automatic generation
0
Monhkorst-Pack
5 5 5
0.0 0.0 0.0

poscar
ÒýÓûØÌû:
System = BaFe2As2 dopGe 3.125%
   1.00000000000000
       5.615874999999996       0.000000000000002      12.942809999999996
      -5.615874999999998       0.000000000000000      12.942809999999996
       0.000000000000001     -11.142509999999998       0.000000000000002
   16   32   1   31
Direct
     -0.0000000000000000   0.2499999999999999  -0.0000000000000000
     -0.0000000000000000   0.2499999999999999   0.4999999999999999
      0.0000000000000000   0.7499999999999998  -0.0000000000000000
      0.0000000000000000   0.7499999999999998   0.4999999999999999
      0.4999999999999999   0.2499999999999999   0.0000000000000000
      0.4999999999999999   0.2500000000000000   0.4999999999999999
      0.4999999999999999   0.7499999999999999  -0.0000000000000000
      0.4999999999999998   0.7499999999999998   0.4999999999999999
      0.2499999999999999  -0.0000000000000000   0.2499999999999999
      0.2500000000000000  -0.0000000000000000   0.7499999999999999
      0.2499999999999999   0.4999999999999999   0.2499999999999999
      0.2499999999999999   0.4999999999999999   0.7499999999999999
      0.7499999999999999  -0.0000000000000000   0.2499999999999999
      0.7499999999999999   0.0000000000000001   0.7499999999999998
      0.7499999999999999   0.4999999999999998   0.2499999999999999
      0.7500000000000001   0.5000000000000001   0.7499999999999998
      0.0000000000000001   0.0000000000000000   0.1249999999999999
      0.0000000000000000   0.0000000000000000   0.6249999999999998
      0.0000000000000000   0.4999999999999999   0.1249999999999999
      0.0000000000000000   0.4999999999999998   0.6249999999999998
      0.5000000000000000  -0.0000000000000000   0.1249999999999999
      0.5000000000000000  -0.0000000000000001   0.6249999999999998
      0.4999999999999999   0.4999999999999999   0.1249999999999999
      0.0000000000000000  -0.0000000000000000   0.3749999999999999
     -0.0000000000000000   0.0000000000000000   0.8749999999999999
      0.0000000000000000   0.4999999999999999   0.3749999999999999
     -0.0000000000000000   0.4999999999999999   0.8749999999999999
      0.4999999999999999  -0.0000000000000000   0.3749999999999999
      0.4999999999999999  -0.0000000000000001   0.8749999999999998
      0.4999999999999998   0.4999999999999998   0.3749999999999999
      0.4999999999999999   0.4999999999999997   0.8749999999999998
      0.2499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.2500000000000000   0.2499999999999999   0.8749999999999997 #-3
      0.2500000000000000   0.7499999999999998   0.3749999999999999 #-3
      0.2500000000000000   0.7499999999999998   0.8749999999999997 #-3
      0.7499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.7499999999999999   0.2500000000000000   0.8750000000000000 #-3
      0.7499999999999998   0.7499999999999998   0.3749999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.8750000000000000 #-3
      0.2500000000000000   0.2499999999999999   0.1249999999999999 #-3
      0.2499999999999999   0.2499999999999999   0.6249999999999998 #-3
      0.2499999999999999   0.7499999999999998   0.1249999999999999 #-3
      0.2499999999999999   0.7499999999999998   0.6249999999999998 #-3
      0.7499999999999998   0.2499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.2499999999999998   0.6249999999999998 #-3
      0.7500000000000000   0.7499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.6249999999999998 #-3
      0.4999999999999999   0.4999999999999999   0.6249999999999998 #dopSe
      0.1770334988832470   0.4270334988832471  -0.0000000000000001
      0.1770334988832470   0.4270334988832472   0.4999999999999999
      0.1770334988832470   0.9270334988832469  -0.0000000000000001
      0.1770334988832471   0.9270334988832470   0.4999999999999999
      0.6770334988832470   0.4270334988832472  -0.0000000000000001
      0.6770334988832469   0.4270334988832471   0.4999999999999999
      0.6770334988832470   0.9270334988832470  -0.0000000000000001
      0.6770334988832468   0.9270334988832469   0.4999999999999999
      0.3229665011167530   0.0729665011167528  -0.0000000000000001
      0.3229665011167529   0.0729665011167528   0.4999999999999998
      0.3229665011167529   0.5729665011167526  -0.0000000000000001
      0.3229665011167529   0.5729665011167525   0.4999999999999998
      0.8229665011167527   0.0729665011167527  -0.0000000000000001
      0.8229665011167527   0.0729665011167527   0.4999999999999998
      0.8229665011167529   0.5729665011167527  -0.0000000000000001
      0.8229665011167527   0.5729665011167527   0.4999999999999998
      0.4270334988832472   0.1770334988832471   0.2500000000000000
      0.4270334988832472   0.1770334988832470   0.7499999999999999
      0.4270334988832472   0.6770334988832469   0.2500000000000000
      0.4270334988832471   0.6770334988832469   0.7499999999999999
      0.9270334988832472   0.1770334988832470   0.2500000000000000
      0.9270334988832470   0.1770334988832471   0.7500000000000000
      0.9270334988832472   0.6770334988832469   0.2500000000000000
      0.9270334988832472   0.6770334988832469   0.7500000000000000
      0.0729665011167528   0.3229665011167529   0.2500000000000001
      0.0729665011167528   0.3229665011167529   0.7500000000000000
      0.0729665011167527   0.8229665011167527   0.2500000000000001
      0.0729665011167527   0.8229665011167527   0.7500000000000000
      0.5729665011167527   0.3229665011167529   0.2500000000000001
      0.5729665011167527   0.3229665011167529   0.7500000000000001
      0.5729665011167527   0.8229665011167527   0.2500000000000001
      0.5729665011167529   0.8229665011167527   0.7500000000000001

[ Last edited by Prettyswan on 2010-11-16 at 17:45 ]
»Ø¸´´ËÂ¥

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

bingmou

½ð³æ (ÖøÃûдÊÖ)


¡ï
sunyang1988(½ð±Ò+1):лл½»Á÷ 2010-11-10 23:50:22
Prettyswan(½ð±Ò+1): 2010-11-11 15:08:09
¶ÔÓÚ80¸öÔ­×ÓÕâô¶àµÄÌåϵ£¬ÎҵĽ¨ÒéÊÇKµãȡΪ1 1 1¾Í¿ÉÒÔÁË
3Â¥2010-11-10 23:42:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 18 ¸ö»Ø´ð

hedaors

½û³æ (ÕýʽдÊÖ)


¡ï ¡ï
cenwanglai(½ð±Ò+2):лл»Ø¸´£¡ 2010-11-10 23:08:21
Prettyswan(½ð±Ò+2): 2010-11-11 15:06:46
Ba µÄÔ­×ÓÒª±È Ca µÄ¶àºÜ¶à£¬ÄÚ´æ¾Í¿ÉÄܲ»¹»¡£
Õâ¸öÔÚÒªÇ󾫶Ȳ»±äµÄÇé¿öÏ£¬Ö»ÄÜÎþÉüËÙ¶È£¬ÄãÓõÄÊǼ¸¸öºËÐÄ£¿ÄãÖ»ÓÃÒ»¸öºËÐÄÌá½»ÈÎÎñÊÔÊÔ£¬Ó¦¸ÃûÎÊÌâ¡£
2Â¥2010-11-10 22:55:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Prettyswan

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2010-11-10 23:42:35:
¶ÔÓÚ80¸öÔ­×ÓÕâô¶àµÄÌåϵ£¬ÎҵĽ¨ÒéÊÇKµãȡΪ1 1 1¾Í¿ÉÒÔÁË

¶ÔÓÚMonhkorst-PackÀ´Ëµ£¬ËüµÄ×îСkµãΪ4£¬ÎÒʹÓÃ3 3 3µÄkmesh¶¼»áÌáʾ³ö´í¡£ÒªÏëʹÓÃ1 1 1¾Í²»ÄÜʹÓÃMonhkorst-Pack£¬ÒªÊ¹ÓÃGammaÁË¡£
4Â¥2010-11-11 08:21:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Prettyswan

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by hedaors at 2010-11-10 22:55:58:
Ba µÄÔ­×ÓÒª±È Ca µÄ¶àºÜ¶à£¬ÄÚ´æ¾Í¿ÉÄܲ»¹»¡£
Õâ¸öÔÚÒªÇ󾫶Ȳ»±äµÄÇé¿öÏ£¬Ö»ÄÜÎþÉüËÙ¶È£¬ÄãÓõÄÊǼ¸¸öºËÐÄ£¿ÄãÖ»ÓÃÒ»¸öºËÐÄÌá½»ÈÎÎñÊÔÊÔ£¬Ó¦¸ÃûÎÊÌâ¡£

ÎÒʹÓõļ¯ÈºÊÇËĺ˵ģ¬ÎÒʹÓÃÁË4¸ö½ø³Ì¡£
5Â¥2010-11-11 08:21:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ѹ¹ú¼ÒÒ»ÇøÏߣ¬Çóµ¼Ê¦ÊÕÁô£¬Óж÷±ØÐ»£¡ +7 ÃÔÈ˵Ĺþ¹þ 2026-03-28 7/350 2026-03-28 16:47 by ´ß»¯´ó°×
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤272Çóµ÷¼Á +9 °¢Ë¹µÙ·Ò2004 2026-03-28 9/450 2026-03-28 15:21 by 1018329917
[¿¼ÑÐ] 329Çóµ÷¼Á +6 ÐÇÒ°? 2026-03-26 6/300 2026-03-28 14:14 by ÌÆãå¶ù
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á£¬¸÷λÀÏʦ¿´¿´ÎÒ£¡£¡£¡ +5 Æîì÷ì÷ 2026-03-25 5/250 2026-03-27 21:44 by ¶«·½ÖíÖí
[¿¼ÑÐ] 265Çóµ÷¼Á11408 +3 ÁõС¹lu 2026-03-27 3/150 2026-03-27 20:53 by nihaoar
[¿¼ÑÐ] Ò»Ö¾Ô¸211ԺУ 344·Ö ¶«±±Å©Òµ´óѧÉúÎïѧѧ˶£¬Çóµ÷¼Á +5 ؼ·çѩҹ¹éÈËØ¼ 2026-03-26 8/400 2026-03-27 19:22 by ؼ·çѩҹ¹éÈËØ¼
[¿¼²©] 26É격 +3 ¼ÓÓͳ尡£¡ 2026-03-26 3/150 2026-03-27 15:38 by cls512
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ081700£¬³õÊÔ·ÖÊý271 +6 kotoko_ik 2026-03-23 7/350 2026-03-27 12:29 by »ÝÖÝÅíÓÚêÌ
[¿¼ÑÐ] 329Çóµ÷¼Á +7 Å¥¶÷Ñ© 2026-03-25 7/350 2026-03-27 04:28 by wxiongid
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +5 ÐdzÁuu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á +3 Dendel 2026-03-23 6/300 2026-03-26 17:51 by fmesaito
[¿¼ÑÐ] 085602 289·ÖÇóµ÷¼Á +8 WWWÎ÷Î÷¸¥Ë¹ 2026-03-24 8/400 2026-03-26 16:33 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 0854AI CV·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-23 4/200 2026-03-25 17:04 by CoderLoser
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +4 Ϊѧ666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[¿¼ÑÐ] 300·Ö£¬²ÄÁÏ£¬Çóµ÷¼Á£¬Ó¢Ò»Êý¶þ +5 ³¬ÔÞµÄ 2026-03-24 5/250 2026-03-24 21:07 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û