| 查看: 3328 | 回复: 2 | ||
| 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 | ||
江山2010木虫 (小有名气)
|
[求助]
hse06出错
|
|
|
最近我在做hse06计算带隙，但是总是出错 INCAR: LPLANE = TRUE NPAR = 32 IALGO = 58 IBRION =-1 NSW = 1 ISMEAR = 0 SIGMA = 0.05 POTIM = 0.5 PREC = Medium EDIFF = 1E-5 EDIFFG = -1E-2 ISPIN = 2 LREAL = A ISYM = 0 ###HSE LHFCALC = .TRUE. HFSCREEN = 0.2 ALGO = All TIME = 0.4 ENCUTFOCK = 0 NKRED = 2 ##### LWAVE = F LCHARG = F NWRITE = 1 kpoints： Input 1 Ronkhorst-Pack 0. 0. 0. 1.0 出错日志： running on 32 nodes distr: one band on 1 nodes, 32 groups vasp.5.2.2 15Apr09 gamma-only POSCAR found type information on POSCAR C N H Fe POSCAR found : 4 types and 33 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your generating k-point grid is not commensurate to the symmetry | | of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations | | suggested SOLUTIONS: | | ) if not already the case, use automatic k-point generation | | ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) | | | ----------------------------------------------------------------------------- found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully initial charge from wavefunction entering main loop N E dE d eps ncg rms ort internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 望高手能帮我解决一下！ |
回复此楼» 猜你喜欢
应该是93bebmhtak前后十一个字符比较关键
已经有25人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有8人回复
-
分享一下我之前已中青C的计划书的filecode
已经有4人回复
-
职称评审，求友友推荐见刊最快的期刊
已经有3人回复
-
为什么网上很多人说本周 12号出结果
已经有6人回复
-
听说今天filecode变了
已经有49人回复
-
帮忙看看fileCode
已经有12人回复
-
FileCode能看出啥？
已经有17人回复
-
奇怪，两个人的filecode固定段从头到尾一模一样
已经有6人回复
-
filecode
已经有9人回复
liliangfang
荣誉版主 (著名写手)
- 1ST强帖: 7
- 应助: 138 (高中生)
- 贵宾: 0.952
- 金币: 10648.7
- 散金: 4575
- 红花: 42
- 沙发: 3
- 帖子: 1856
- 在线: 825.2小时
- 虫号: 1275010
- 注册: 2011-04-23
- 性别: GG
- 专业: 微/纳机械系统
- 管辖: 第一性原理
【答案】应助回帖
★ ★
感谢参与，应助指数 +1
xueht987: 金币+2, 多谢指点！ 2012-05-29 09:10:01
感谢参与，应助指数 +1
xueht987: 金币+2, 多谢指点！ 2012-05-29 09:10:01
3楼2012-05-29 09:07:14
mousekingadv
金虫 (小有名气)
- 应助: 51 (初中生)
- 金币: 1141.8
- 红花: 1
- 帖子: 140
- 在线: 28.7小时
- 虫号: 1721002
- 注册: 2012-03-27
- 专业: 理论和计算化学
2楼2012-05-28 22:26:58
100