[Pw_forum] too many states in PDOS

Juanjo Meléndez melendez at unex.es
Thu Feb 26 11:55:28 CET 2015

Increase your value for degauss in projwfc.x. The smaller the more details you get. You will have to make some tests and decide the optimal value.

Good luck

Juan J. Meléndez 
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html

From: Winfred Mulwa 
Sent: Thursday, February 26, 2015 11:11 AM
To: PWSCF Forum 
Subject: [Pw_forum] too many states in PDOS

Dear all,

I am doing a pdos calculation of a supercell of 72 atoms and 

my nbnd=220 during the nscf calculation. when i draw the graphs
using xmgrace, the states looks packed together. Please assist
  where did i go wrong? attached are the graphs for PDOS and 

spin polarization.


Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,

South Africa.

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