[Pw_forum] Calculation of DOS at the Fermi energy

[小S]

In my opinion,  this means you should choose a guassian broadening parameter instead of by using guassian method.
The input code of smearing part should be:
occupations = 'smearing' ,
smearing = 'mv' ,
deguass = X.XX
~~~~~~~~~~~~~~~~~~  The last parameter is guassian broadening parameter.


At 2011-04-09 23:05:02，"r s" <romeda_8 at yahoo.com> wrote:

Dear all,
i want to calculate density of state at fermi energy,
therefore i use 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, get following text:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from local_dos : error #     1
guassian broadening needed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
why the guassian broadening?!
i use smearing= 'mp' in my calculations and don't want to use gaussian broadening.
please guide me,
thanks,

Regards,
--
Romeda Azeen,
Bhavnagar University Bhavnagar 364002 Gujarat India

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