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标题: 用qe计算硅的态密度时一直报错，求解决办法 [打印本页]

作者
Author: aikeyin 时间: 2024-10-16 00:06
标题: 用qe计算硅的态密度时一直报错，求解决办法
如题，利用qe计算硅的态密度时，一直报错。

错误结果为：

   Program DOS v.7.3.1 starts on 15Oct2024 at 23:54:18

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
      "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote

   Parallel version (MPI & OpenMP), running on    32 processor cores
   Number of MPI processes:                8
   Threads/MPI process:                   4

   MPI processes distributed on    1 nodes
   R & G space division:  proc/nbgrp/npool/nimage =    8
   5591 MiB available memory on the printing compute node when the environment starts

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine dos (1):
   reading dos namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

========================================================

自己调试了很久也不能解决问题，网上也搜不到好的解决办法。

做nscf的输入文件为：

&CONTROL
calculation='nscf',
restart_mode='from_scratch',
prefix='si-calc',
pseudo_dir='/root/pseudo/pbe/PSEUDOPOTENTIALS/',
outdir='/root/si/tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=60.0,
ecutrho=720.0,
nbnd=8,
occupations='tetrahedra',
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8,
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
12 12 12 1 1 1

做dos的输入文件为：

&DOS
prefix = 'si-calc',
outdir = '/root/si/tmp/',
fildos = 'si-calc.dos',
emin = -9.0,
emax = 16.0,
/

=============================================

请大佬帮忙看看到底是哪里的问题，感激 ~~

作者
Author: cpeng11 时间: 2024-10-21 21:24
dos2unix yourfile 试一下是不是文本格式问题

作者
Author: aikeyin 时间: 2024-10-22 22:53

cpeng11 发表于 2024-10-21 21:24
dos2unix yourfile 试一下是不是文本格式问题

好的，感谢您，我试试看

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