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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 算过渡态后算振动频率2天无结果
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tj2248882

新虫 (初入文坛)

[交流] 算过渡态后算振动频率2天无结果 已有2人参与

请教大佬，异质结吸附一个原子后，过渡态算2天无结果，一共有51个原子，其中异质结50个，吸附一个原子，INCAR如下
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.
POSCAR是过渡态算后的CONTCAR复制而来，如下
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

请教一下，是不是哪里出了问题，一直算不出频率呢
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1楼 2024-11-07 09:54:09
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fgmsyutong

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有没有金属

发自小木虫Android客户端
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2楼2024-11-07 11:13:26
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tj2248882

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引用回帖:
2楼: Originally posted by fgmsyutong at 2024-11-07 11:13:26
有没有金属

有一个金属原子
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3楼2024-11-07 12:47:27
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dxcharlary

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小木虫: 金币+0.5, 给个红包，谢谢回帖
52个原子算DFPT，算两天不是很正常嘛？
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4楼2024-11-07 23:27:16
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fgmsyutong

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★
小木虫: 金币+0.5, 给个红包，谢谢回帖
SIGMA=0.2试试看
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5楼2024-12-05 15:10:20
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