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
51/1返回列表
查看: 1553  |  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

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

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

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

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

fgmsyutong

木虫 (文坛精英)
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
SIGMA=0.2试试看
赞一下 回复此楼
3d104s1
5楼2024-12-05 15:10:20
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 tj2248882 的主题更新
51/1返回列表
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] 0856求调剂 +5 zhn03 2026-03-25 6/300 2026-03-25 22:58 by peike
[考研] 机械学硕总分317求调剂！！！！ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[考研] 材料与化工考研调剂 +9 孅華 2026-03-22 9/450 2026-03-25 13:09 by cmz0325
[考研] 271求调剂 +4 生如夏花… 2026-03-22 4/200 2026-03-25 11:25 by userper
[考研] 289求调剂 +9 怀瑾握瑜l 2026-03-20 9/450 2026-03-25 11:02 by userper
[有机交流] 有机合成求助 20+3 FENGSHUJEI 2026-03-23 5/250 2026-03-24 19:31 by 88817753
[考研] 070300化学求调剂 +9 苑豆豆 2026-03-20 9/450 2026-03-24 17:15 by licg0208
[考研] 284求调剂 +3 yanzhixue111 2026-03-23 6/300 2026-03-23 22:58 by pswait
[考研] 333求调剂 +3 ALULU4408 2026-03-23 3/150 2026-03-23 19:04 by macy2011
[考研] 070300，一志愿北航320求调剂 +3 Jerry0216 2026-03-22 5/250 2026-03-23 09:16 by 。。堂堂
[考研] 324求调剂 +6 lucky呀呀呀鸭 2026-03-20 6/300 2026-03-22 16:01 by ColorlessPI
[考研] 一志愿北京化工大学070300 学硕336求调剂 +5 vv迷 2026-03-21 8/400 2026-03-22 14:20 by ColorlessPI
[考研] 一志愿南大，0703化学，分数336，求调剂 +3 收到VS 2026-03-21 3/150 2026-03-21 18:42 by 学员8dgXkO
[考研] 一志愿重庆大学085700资源与环境总分308求调剂 +7 墨墨漠 2026-03-20 7/350 2026-03-21 16:36 by barlinike
[考研] 一志愿武汉理工材料工程专硕调剂 +9 Doleres 2026-03-19 9/450 2026-03-20 22:36 by JourneyLucky
[考研] 295材料求调剂，一志愿武汉理工085601专硕 +5 Charlieyq 2026-03-19 5/250 2026-03-20 20:35 by JourneyLucky
[考研] 求调剂 +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
[考研] 261求B区调剂，科研经历丰富 +3 牛奶很忙 2026-03-20 4/200 2026-03-20 19:34 by JourneyLucky
[考研] 招收调剂硕士 +4 lidianxing 2026-03-19 12/600 2026-03-20 12:25 by lidianxing
[考研] 材料考研调剂 +3 xwt。 2026-03-19 3/150 2026-03-19 11:22 by w沐阳w
信息提示
关闭
请填处理意见
关闭