±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1567  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

tj2248882

гæ (³õÈëÎÄ̳)

[½»Á÷] Ëã¹ý¶É̬ºóËãÕñ¶¯ÆµÂÊ2ÌìÎÞ½á¹û ÒÑÓÐ2È˲ÎÓë

Çë½Ì´óÀУ¬ÒìÖʽáÎü¸½Ò»¸öÔ­×Ӻ󣬹ý¶É̬Ëã2ÌìÎÞ½á¹û£¬Ò»¹²ÓÐ51¸öÔ­×Ó£¬ÆäÖÐÒìÖʽá50¸ö£¬Îü¸½Ò»¸öÔ­×Ó£¬INCARÈçÏÂ
ISTART=0
ICHARG=2
ISPIN =2
PREC = Accurate
ENCUT = 500
ALGO = Fast
EDIFF = 1E-05
NELM = 100
#NELMDL=-5
ISMEAR = 0
SIGMA = 0.05
ISIF = 2
IBRION =5
POTIM=0.015
NPLANE-.T.
NFREE=2
ISYM=0
NSW = 1
EDIFFG = -0.05
GGA=PE
IVDW=11
NCORE=4
KPAR=2
LCHARG=.FALSE
LWAVE=.FALSE
LELF=.FALSE
LVTOT=.FALSE
LVHAR=.FALSE
LREAL = .FALSE.
POSCARÊǹý¶É̬ËãºóµÄCONTCAR¸´ÖƶøÀ´£¬ÈçÏÂ
0.2268889973434653  0.1042727748518644  0.5409540830982564
  0.1235448108710102  0.2253327443294850  0.5010483352164528
  0.5652976653022321  0.1098416103507276  0.5368636898386043
  0.4488656108221818  0.2234482677555718  0.4994829235094684
  0.8907363584505816  0.1092932653758965  0.5373205160986032
  0.7822873237741135  0.2177382762234288  0.4934265673527634
  0.2095451395544927  0.4307197723968201  0.5491755556044424
  0.1257723659845666  0.5510686988215525  0.5012889705566366
  0.5716099392723919  0.4284149400151875  0.5471461736037924
  0.4494789600981264  0.5505478632073704  0.5197144761021164
  0.8901858127342734  0.4347280258564936  0.5368629242058844
  0.7765751640606595  0.5511611434155341  0.4994832124803565
  0.2259021651047490  0.7741195924840767  0.5413753342072027
  0.1160821366727660  0.8839429080400620  0.4985313382017864
  0.5693017788880894  0.7904721913079840  0.5491796462198906
  0.4489580724633839  0.8742493118444301  0.5012918859592759
  0.8957532206520824  0.7731345296542642  0.5409549912130558
  0.7746867547598910  0.8764742131465866  0.5010516251383237
  0.0860406011155419  0.1733114196565424  0.3801231028516980
  0.1652434041708020  0.0887393626020767  0.3804657978251242
  0.3310543061104170  0.1684475138834287  0.3805316608428413
  0.4148862546987004  0.0849961236298071  0.3814033703859039
  0.5768438123968522  0.1638896723789074  0.3824887934259706
  0.6613477976418736  0.0851675579957103  0.3806470451344239
  0.8267861469469082  0.1732482474741346  0.3809220443488357
  0.0806740009811548  0.4186878453385035  0.3774905420161545
  0.1638017456776737  0.3347836890371809  0.3766539452248949
  0.3265150273460904  0.4139226164806473  0.3730523623554305
  0.4114643893556149  0.3341041853565301  0.3777188375095264
  0.5771202426695581  0.4229135785984113  0.3797784091603660
  0.8361453255067559  0.4231921401512224  0.3824890845736917
  0.9148645857672904  0.3386856820502828  0.3806483696534926
  0.0769760257116658  0.6640658864682862  0.3795712947842986
  0.1606420854347093  0.5842116789217897  0.3767071444739969
  0.3268843357671116  0.6731504504071708  0.3733314746133374
  0.5861125931699576  0.6735200569320625  0.3730477059621151
  0.6659291115148278  0.5885691659606707  0.3777165944525720
  0.8315868443551651  0.6689802820352568  0.3805302163527813
  0.9150346857074254  0.5851451907827325  0.3814034921075944
  0.0769123957713163  0.9231213062804926  0.3809094294251025
  0.3359696940648922  0.9230605905263810  0.3800757959148757
  0.4158214662628694  0.8393920938307318  0.3767055575653657
  0.5813470384320780  0.9193623969036580  0.3774877289790126
  0.6652495086998798  0.8362322562440525  0.3766496495503802
  0.8267248804144103  0.9139946915150787  0.3801206856357098
  0.9112941074537488  0.8347892451539209  0.3804643074865339
  0.1631419057069863  0.8368915278810718  0.3798947789263991
  0.4126237459314694  0.5874073067863463  0.3656659131838609
  0.6633100098882849  0.3367218545634785  0.3833705319256353
  0.9130077796892238  0.0870255264022433  0.3811267097209310
  0.4350540600658022  0.5650521322450075  0.4369787358929500

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Çë½Ìһϣ¬ÊDz»ÊÇÄÄÀï³öÁËÎÊÌ⣬һֱËã²»³öƵÂÊÄØ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

dxcharlary

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
52¸öÔ­×ÓËãDFPT£¬ËãÁ½Ìì²»ÊǺÜÕý³£Â
4Â¥2024-11-07 23:27:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

fgmsyutong

ľ³æ (ÎÄ̳¾«Ó¢)

3d104s1
2Â¥2024-11-07 11:13:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tj2248882

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by fgmsyutong at 2024-11-07 11:13:26
ÓÐûÓнðÊô

ÓÐÒ»¸ö½ðÊôÔ­×Ó
3Â¥2024-11-07 12:47:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ÇóÇóÁËÊÕÏÂÎÒ°É£ 2026-03-26 4/200 2026-03-27 10:37 by zhshch
[¿¼ÑÐ] 315µ÷¼Á +3 0860Çóµ÷¼Á 2026-03-26 4/200 2026-03-27 10:24 by guoweigw
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó085600£¬310·ÖÇóµ÷¼Á +4 Àîäì¿É 2026-03-26 4/200 2026-03-27 08:12 by hypershenger
[¿¼ÑÐ] 316Çóµ÷¼Á +5 ½­´Ç666 2026-03-26 5/250 2026-03-27 08:08 by hypershenger
[¿¼ÑÐ] 287Çóµ÷¼Á +7 land xuxu 2026-03-26 7/350 2026-03-27 00:44 by wxiongid
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸ ±¾¿Æ ±±¿Æ´ó »¯Ñ§ 343 +6 13831862839 2026-03-24 7/350 2026-03-26 22:57 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 085701»·¾³¹¤³Ì£¬267Çóµ÷¼Á +4 minht 2026-03-26 4/200 2026-03-26 20:14 by barlinike
[¿¼ÑÐ] 07»¯Ñ§280·ÖÇóµ÷¼Á +8 722865 2026-03-23 8/400 2026-03-26 20:00 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 340Çóµ÷¼Á +3 Amber00 2026-03-26 3/150 2026-03-26 18:57 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 274Çóµ÷¼Á +14 ¹Ë¾ÅóÏҪǫÐé 2026-03-24 20/1000 2026-03-26 18:15 by ÀֺǺǵÄ×·ÃÎÈË
[¿¼ÑÐ] µ÷¼ÁÍÆ¼ö +4 Ç徯714 2026-03-26 5/250 2026-03-26 17:49 by fmesaito
[¿¼ÑÐ] ¿¼Ñе÷¼Á +8 СÀ¯ÐÂ±Ê 2026-03-26 8/400 2026-03-26 16:18 by dick_runner
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£½»´óÉúÎïÓëҽҩר˶324·Ö£¬Çóµ÷¼Á +6 jiajunX 2026-03-22 6/300 2026-03-25 23:05 by licg0208
[¿¼ÑÐ] 299Çóµ÷¼Á +4 15188958825 2026-03-25 4/200 2026-03-25 22:56 by 418490947
[¿¼ÑÐ] 07»¯Ñ§303Çóµ÷¼Á +5 î£08 2026-03-25 5/250 2026-03-25 22:46 by 418490947
[¿¼ÑÐ] 284Çóµ÷¼Á +15 Zhao anqi 2026-03-22 15/750 2026-03-25 12:51 by wht0531
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +4 Ϊѧ666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[¿¼ÑÐ] ½ÓÊÕ2026˶ʿµ÷¼Á(ѧ˶+ר˶) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by Íô£¡£¿£¡
[¿¼ÑÐ] Çóµ÷¼Á +5 Zhangbod 2026-03-21 7/350 2026-03-22 13:13 by Zhangbod
[¿¼ÑÐ] 0703»¯Ñ§297Çóµ÷¼Á +3 Daisy¡î 2026-03-20 3/150 2026-03-21 17:45 by ColorlessPI
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û