[Pw_forum] Calculation of DOS at the Fermi energy

r s romeda_8 at yahoo.com
Sat Apr 9 17:05:02 CEST 2011


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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