Re: [QE-users] Error in running DOS.x

2020-12-01 Thread Paolo Giannozzi 
On Wed, Dec 2, 2020 at 3:26 AM Yichen Qian  wrote:


> I don’t know which namelist I made mistake
>

it's written in the error message:

. Error in routine dos (1):
>
 reading dos namelist
>

so it's this one:

>
> &dos
>  prefix='Tungsten'
>  outdir='W_output/'
>  ngauss=1
>  degauss=1.5d-2
>  DeltaE=1.0d-2
>  fildos='Tungsten.dos'
> /
>

 Note that the error might be in the way you provide the input, not in the
namelist itself (which looks to me 100% correct)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[QE-users] Error in running DOS.x

2020-12-01 Thread Yichen Qian 
Hi All,

I recently want to calculate the electronic density of state. I already ran the 
scf calculation and nscf calculation. But when I was running dos.x, I will get

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

 stopping ...

I had do some research about this error. It looks like my nameless is somehow 
wrong. But I don’t know which namelist I made mistake. Below are some namelists 
of my calculations. I was using Linux 3.10.0-862.11.6.el7.x86_64 x86_64 system 
and vi editor to write files.

I appreciate your help and thanks in advance.

Best,
Yichen


SCF calculation:
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix = 'Tungsten',
pseudo_dir = '/home/yqian1/Potentials/',
tstress = .true.
tprnfor = .true.
outdir = 'W_output/',
etot_conv_thr = 1.0D-5,
forc_conv_thr =1.0D-4,

NSCF calculation:
&control
calculation = 'nscf',
prefix = 'Tungsten',
pseudo_dir = '/home/yqian1/Potentials/',
tstress = .true.
tprnfor = .true.
outdir = 'W_output/',
etot_conv_thr = 1.0D-5,
forc_conv_thr =1.0D-4,

DOS calculation:
&dos
 prefix='Tungsten'
 outdir='W_output/'
 ngauss=1
 degauss=1.5d-2
 DeltaE=1.0d-2
 fildos='Tungsten.dos'
/
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