Dear prof. Paolo Giannozzi and QE developers:
I am using QE 4.3 and want to calculate density of state at fermi energy per a
certain direction for example down,
for this purpose, in the first step, running of the pw.x code with following
document as input file:
?&control
??? calculation='scf',
??? prefix= 'ccb'
??? outdir= 'root/espresso-4.3/ccb/results',
??? .
??? .
?/
?&system
??? .
??? .
??? occupations='smearing', smearing= 'mp', degauss= 0.02 ,
/
.
.
.
and then, running of the pw.x code with tetrahedra occupation:
?&control
??? calculation='nscf',
??? prefix= 'ccb'
??? outdir= 'root/espresso-4.3/ccb/results',
??? .
??? .
?/
?&system
??? .
??? .
??? occupations='tetrahedra',
/
and in the long run, for calculation of total Dos, running of the dos.x code
with below text:
&INPUTPP
prefix = 'ccb'
outdir='root/espresso-4.3/ccb/results' ,
fildos = 'ccb.dos.dat' ,
ngauss = 1 ,
degauss = 0.02
Emin= 1.0 ,Emax= 25.0 ,DeltaE= 0.1 ,
?/
now for calculation of density of state at fermi energy, i call pp.x code with
following input file:
&inputpp
??? prefix= 'ccb'
??? outdir= 'root/espresso-4.3/ccb/results',
??? plot_num= 3,
??? filplot= 'dos'
/
but after running, the code says:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task #??? 0
from local_dos : error #???? 1
guassian broadening needed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
why guassian broadening needed?!
While degauss= 0.02,
What should I do to overcome this problem?
To ensure more,running of all these steps with "gaussian" smearing namely
smearing= 'gaussian' and even with change of degauss parameter, but
the same error is displayed!
why the code says i didn't use any smearing, degauss and stops.
?
Looking forward to your reply and help, thanks very much.
Regards,
--
Romeda Azeen,
Bhavnagar University Bhavnagar 364002 Gujarat India
?
?
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