[Pw_forum] ultrasoft pseudopotential
alan chen
chenhanghuipwscf at gmail.com
Mon Nov 19 19:14:59 CET 2007
Dear PWSCF users,
I have just begun to use ultrasoft pseudopotentials (uspp). There are
two energy cutoffs in PWSCF code. One is ecutwfc and the other is ecutrho.
By default, ecutrho = 4*ecutwfc. However, it is said that for uspp, ecutrho
should be larger than default value. So how large an ecutrho shall I set
with respect to ecutwfc? Five times or eight times?
The elements I am now calculating are O, Al, Sr, Ti and La.
Thank you very much for your advice.
Hanghui
Department of Physics
Yale University
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