| 查看: 1674 | 回复: 1 | |||
| 【悬赏金币】回答本帖问题,作者大力2010将赠送您 10 个金币 | |||
[求助]
vasp计算能带报错,出现BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
|
|||
|
vasp计算能带。先结构优化,再自洽(ISTART=0, SIGMA=0.01,ICORELEVEL=1,LVTOT=T,LVHAR=T),最后非自洽(ISTART=1,ICHARG=11),PREC与静态一致,ENCUT不变。KPATH.in改为KPOINTS...计算能带时报错,INCAR 如最下方所示,出现这样的提示怎么办: LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 6 present: 180 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR the WAVECAR file was read successfully =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 19114 RUNNING AT localhost.localdomain = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES INCAR 内容 : Global Parameters ISTART = 1 (Read existing wavefunction; if there) # ISPIN = 2 (Spin polarised DFT) ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) LREAL = .FALSE. (Projection operators: automatic) # ENCUT = 400 (Cut-off energy for plane wave basis set, in eV) PREC = Normal (Precision level) LWAVE = .TRUE. (Write WAVECAR or not) LCHARG = .TRUE. (Write CHGCAR or not) ADDGRID= .TRUE. (Increase grid; helps GGA convergence) LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not) LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not) # NELECT = (No. of electrons: charged cells; be careful) # LPLANE = .TRUE. (Real space distribution; supercells) # NPAR = 4 (Max is no. nodes; don't set for hybrids) # NWRITE = 2 (Medium-level output) # KPAR = 2 (Divides k-grid into separate groups) NGX = 500 (FFT grid mesh density for nice charge/potential plots) NGY = 500 (FFT grid mesh density for nice charge/potential plots) NGZ = 500 (FFT grid mesh density for nice charge/potential plots) ICORELEVEL=1 NBANDS=368 Static Calculation ISMEAR = 0 (gaussian smearing method) SIGMA = 0.01 (please check the width of the smearing) LORBIT = 11 (PAW radii for projected DOS) NEDOS = 2001 (DOSCAR points) NELM = 60 (Max electronic SCF steps) EDIFF = 1E-08 (SCF energy convergence; in eV) =================================================================================== Intel(R) MPI Library troubleshooting guide: https://software.intel.com/node/561764 |
» 猜你喜欢
2026年机械制造与材料应用国际会议 (ICMMMA 2026)
已经有4人回复
磺酰氟产物,毕不了业了!
已经有6人回复
求助:我三月中下旬出站,青基依托单位怎么办?
已经有9人回复
Cas 72-43-5需要30g,定制合成,能接单的留言
已经有8人回复
北京211副教授,35岁,想重新出发,去国外做博后,怎么样?
已经有8人回复
论文终于录用啦!满足毕业条件了
已经有25人回复
自荐读博
已经有3人回复
不自信的我
已经有5人回复
投稿Elsevier的杂志(返修),总是在选择OA和subscription界面被踢皮球
已经有8人回复
fgmsyutong
木虫 (文坛精英)
- 应助: 2 (幼儿园)
- 金币: 2099.2
- 散金: 25342
- 红花: 14
- 帖子: 25998
- 在线: 411.8小时
- 虫号: 13981358
- 注册: 2019-02-07
- 性别: GG
- 专业: 凝聚态物性 II :电子结构

2楼2024-05-29 04:47:56












回复此楼