应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

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
北京石油化工学院2026年研究生招生接收调剂公告
51/1返回列表
查看: 1563  |  回复: 4
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

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
回复此楼

» 猜你喜欢
1楼 2024-11-07 09:54:09
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

tj2248882

新虫 (初入文坛)
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
回复此楼
3楼2024-11-07 12:47:27
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 5 个回答

fgmsyutong

木虫 (文坛精英)
有没有金属

发自小木虫Android客户端
回复此楼
3d104s1
2楼2024-11-07 11:13:26
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

dxcharlary

专家顾问 (职业作家)
★
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？
赞一下 回复此楼
4楼2024-11-07 23:27:16
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 5 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 341求调剂 +7 青柠檬1 2026-03-26 7/350 2026-03-27 00:19 by wxiongid
[考研] 化学308分求调剂 +5 你好明天你好 2026-03-23 5/250 2026-03-26 23:43 by 催化大白
[考研] 调剂 +4 柚柚yoyo 2026-03-26 4/200 2026-03-26 20:43 by fmesaito
[考研] 求调剂 +8 Auroracx 2026-03-22 8/400 2026-03-26 19:55 by 不吃魚的貓
[考研] 085601求调剂总分293英一数二 +4 钢铁大炮 2026-03-24 4/200 2026-03-26 16:28 by dick_runner
[考研] 一志愿北京化工大学材料与化工（085600）296求调剂 +9 稻妻小编 2026-03-26 9/450 2026-03-26 16:16 by 不吃魚的貓
[考研] 材料与化工考研调剂 +10 孅華 2026-03-22 10/500 2026-03-26 15:40 by zzll406
[考研] 281求调剂 +6 Koxui 2026-03-24 7/350 2026-03-26 15:37 by 无际的草原
[考研] 一志愿陕师大生物学071000，298分，求调剂 +4 SYA！ 2026-03-23 4/200 2026-03-26 15:27 by caiaijun80
[考研] 263求调剂 +6 yqdszhdap－ 2026-03-22 10/500 2026-03-26 13:11 by 公瑾逍遥
[考研] 296求调剂 +5 www_q 2026-03-20 5/250 2026-03-26 12:56 by 3Strings
[考研] 一志愿北京化工大学材料与化工 264分各科过A区国家线 +6 哈哈157349 2026-03-21 6/300 2026-03-26 10:39 by 醉在风里
[考研] 290分调剂求助 +3 吉祥止止陈 2026-03-25 3/150 2026-03-25 19:58 by barlinike
[考研] 材料专硕 335 分求调剂 +4 拒绝冷暴力 2026-03-25 4/200 2026-03-25 18:45 by haxia
[考研] 一志愿吉林大学材料与化工303分求调剂 +4 为学666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[考研] 299求调剂 +7 shxchem 2026-03-20 9/450 2026-03-25 10:41 by lbsjt
[考研] 277分求调剂，跨调材料 +3 考研调剂lxh 2026-03-24 3/150 2026-03-24 13:52 by JourneyLucky
[考研] 276求调剂 +3 YNRYG 2026-03-21 4/200 2026-03-23 08:31 by 醉在风里
[考研] 石河子大学（211、双一流）硕博研究生长期招生公告 +3 李子目 2026-03-22 3/150 2026-03-22 21:01 by 怎么释怀
[考研] 298求调剂一志愿211 +3 上岸6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
信息提示
关闭
请填处理意见
关闭