用qe计算硅的态密度时一直报错，求解决办法

aikeyin

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 ~~

cpeng11

dos2unix yourfile 试一下是不是文本格式问题

aikeyin

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