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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