[Pw_forum] How to calculate DOS at the Fermi Energy?

[r s]

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
 
 


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/7fceb494/attachment.htm