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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