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: [email protected]
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.
Regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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