| 查看: 3233 | 回复: 7 | ||
| 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 | ||
[求助]
运行pw2wannier90.x报错 已有2人参与
|
||
|
前两步scf和nscf运行都没有报错，在运行到pw2wannier90.x的时候报了一下这样的错误，请问这是什么原因引起的，我是初学pwscf所以不太懂，看着是K点有问题，但是具体还是不太懂。我是要和wannier90接口计算考虑自旋轨道耦合的能带。 MoS2.scf &CONTROL calculation = 'scf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 starting_magnetization(1) = -1 starting_magnetization(2) = -1 lspinorb=.true., noncolin=.true., / &ELECTRONS startingwfc= 'atomic+random' mixing_beta = 0.3 diagonalization= 'cg' conv_thr = 1.0e-8 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 K_POINTS (automatic) 8 8 1 0 0 0 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 MoS2.nscf &CONTROL calculation = 'nscf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. verbosity='high' / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 lspinorb=.true. noncolin=.true. starting_magnetization(1) = -1 starting_magnetization(2) = -1 nbnd=50 nosym=.true. / &ELECTRONS startingwfc = 'atomic+random' diagonalization= 'cg' mixing_beta = 0.3, conv_thr = 1.0e-10 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 K_POINTS crystal 64 0.00000000 0.00000000 0.00000000 1.562500e-02 0.00000000 0.12500000 0.00000000 1.562500e-02 0.00000000 0.25000000 0.00000000 1.562500e-02 0.00000000 0.37500000 0.00000000 1.562500e-02 0.00000000 0.50000000 0.00000000 1.562500e-02 0.00000000 0.62500000 0.00000000 1.562500e-02 0.00000000 0.75000000 0.00000000 1.562500e-02 0.00000000 0.87500000 0.00000000 1.562500e-02 0.12500000 0.00000000 0.00000000 1.562500e-02 0.12500000 0.12500000 0.00000000 1.562500e-02 0.12500000 0.25000000 0.00000000 1.562500e-02 0.12500000 0.37500000 0.00000000 1.562500e-02 0.12500000 0.50000000 0.00000000 1.562500e-02 0.12500000 0.62500000 0.00000000 1.562500e-02 0.12500000 0.75000000 0.00000000 1.562500e-02 0.12500000 0.87500000 0.00000000 1.562500e-02 0.25000000 0.00000000 0.00000000 1.562500e-02 0.25000000 0.12500000 0.00000000 1.562500e-02 0.25000000 0.25000000 0.00000000 1.562500e-02 0.25000000 0.37500000 0.00000000 1.562500e-02 0.25000000 0.50000000 0.00000000 1.562500e-02 0.25000000 0.62500000 0.00000000 1.562500e-02 0.25000000 0.75000000 0.00000000 1.562500e-02 0.25000000 0.87500000 0.00000000 1.562500e-02 0.37500000 0.00000000 0.00000000 1.562500e-02 0.37500000 0.12500000 0.00000000 1.562500e-02 0.37500000 0.25000000 0.00000000 1.562500e-02 0.37500000 0.37500000 0.00000000 1.562500e-02 0.37500000 0.50000000 0.00000000 1.562500e-02 0.37500000 0.62500000 0.00000000 1.562500e-02 0.37500000 0.75000000 0.00000000 1.562500e-02 0.37500000 0.87500000 0.00000000 1.562500e-02 0.50000000 0.00000000 0.00000000 1.562500e-02 0.50000000 0.12500000 0.00000000 1.562500e-02 0.50000000 0.25000000 0.00000000 1.562500e-02 0.50000000 0.37500000 0.00000000 1.562500e-02 0.50000000 0.50000000 0.00000000 1.562500e-02 0.50000000 0.62500000 0.00000000 1.562500e-02 0.50000000 0.75000000 0.00000000 1.562500e-02 0.50000000 0.87500000 0.00000000 1.562500e-02 0.62500000 0.00000000 0.00000000 1.562500e-02 0.62500000 0.12500000 0.00000000 1.562500e-02 0.62500000 0.25000000 0.00000000 1.562500e-02 0.62500000 0.37500000 0.00000000 1.562500e-02 0.62500000 0.50000000 0.00000000 1.562500e-02 0.62500000 0.62500000 0.00000000 1.562500e-02 0.62500000 0.75000000 0.00000000 1.562500e-02 0.62500000 0.87500000 0.00000000 1.562500e-02 0.75000000 0.00000000 0.00000000 1.562500e-02 0.75000000 0.12500000 0.00000000 1.562500e-02 0.75000000 0.25000000 0.00000000 1.562500e-02 0.75000000 0.37500000 0.00000000 1.562500e-02 0.75000000 0.50000000 0.00000000 1.562500e-02 0.75000000 0.62500000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.87500000 0.00000000 1.562500e-02 0.87500000 0.00000000 0.00000000 1.562500e-02 0.87500000 0.12500000 0.00000000 1.562500e-02 0.87500000 0.25000000 0.00000000 1.562500e-02 0.87500000 0.37500000 0.00000000 1.562500e-02 0.87500000 0.50000000 0.00000000 1.562500e-02 0.87500000 0.62500000 0.00000000 1.562500e-02 0.87500000 0.75000000 0.00000000 1.562500e-02 0.87500000 0.87500000 0.00000000 1.562500e-02 下面是报错信息： *** Orbital terms are not computed ----------------------------------- ---------------- *** Write bands ---------------- ----------------------------- *** Plot info is not printed ----------------------------- -------------------- *** Write parity info -------------------- Finding the 32 unkg's per band required for parity signature. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): Error in routine write_parity (1): incorrect number of g-vectors extracted 大家帮忙看看应该怎么修改，谢谢！ |
回复此楼» 猜你喜欢
求调剂一志愿海大，0703化学学硕304分，有大创项目，四级已过
已经有9人回复
-
289材料与化工（085600）B区求调剂
已经有4人回复
-
一志愿武理材料工程348求调剂
已经有6人回复
-
08工科 320总分 求调剂
已经有11人回复
-
一志愿华中农业071010，总分320求调剂
已经有6人回复
-
323求调剂
已经有5人回复
-
284求调剂
已经有5人回复
-
317求调剂
已经有16人回复
-
287求调剂
已经有9人回复
-
求调剂
已经有6人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 电脑装了ansys fluent 14.0，可以运行使用，但是帮助文档打不开，会报错，求帮忙
已经有8人回复
- CASTEP运行报错
已经有4人回复
- 请问C++编译完成后形成了exe可执行文件，可是运行时报错是为什么？
已经有3人回复
- PWscf终端运行报错，菜鸟求助
已经有4人回复
- VASP 运行报错
已经有11人回复
- 求牛人解决运行报错问题
已经有18人回复
- 程序没报错中断，但停止运行
已经有3人回复
- linux下运行python报错，不知原因
已经有12人回复
- OpenGl 程序运行报错
已经有4人回复
- 求助matlab-simulink运行时报错问题
已经有3人回复
- 【求助】LAMMPS-运行报错
已经有9人回复
- 【求助】VASP运行没有报错但是没有内容输出，急……
已经有13人回复
- 【求助】MS运行报错 The job has failed. Download any results generated so far?
已经有20人回复
- 【求助】编译过程没有报错，运行vasp提示找不到libmkl_intel_lp64.so
已经有6人回复
- 【求助】vasp运行时mpi报错
已经有12人回复
lorna639
木虫 (著名写手)
- 应助: 1 (幼儿园)
- 金币: 6498.9
- 散金: 120
- 红花: 10
- 帖子: 1728
- 在线: 598.9小时
- 虫号: 130824
- 注册: 2005-12-12
- 性别: MM
- 专业: 理论和计算化学
6楼2016-03-05 04:28:53
pangrui1985
铜虫 (小有名气)
- 应助: 25 (小学生)
- 金币: 23.2
- 红花: 6
- 帖子: 142
- 在线: 89.2小时
- 虫号: 2808500
- 注册: 2013-11-18
- 专业: 凝聚态物性I:结构、力学和
2楼2015-03-27 00:50:51
3楼2015-04-04 15:31:19
yymmwl
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1319.9
- 红花: 13
- 帖子: 486
- 在线: 117.3小时
- 虫号: 1663821
- 注册: 2012-03-04
- 性别: GG
- 专业: 半导体材料
4楼2016-01-27 18:53:53
10