[Pw_forum] Na PW91 pseudo messes up FPMD
ceresoli at sissa.it
Fri Feb 25 18:33:45 CET 2005
I've got a problem in running FPMD with the Cl PW91 pseudo
found on the pwscf web site (Cl.pw91-mt.UPF).
Here is an excerpt of the output:
At the very beginning, at the zero-th step:
TOTAL ENERGY = NaN A.U.
KINETIC ENERGY = 1557.7764407689 A.U.
ELECTROSTATIC ENERGY = 7566210.6129575055 A.U.
ESELF = 1595.7691216057 A.U.
ESR = 7566073.8892419031 A.U.
PSEUDOPOTENTIAL ENERGY = -527.9284639858 A.U.
N-L PSEUDOPOTENTIAL ENERGY = NaN A.U.
EXCHANGE-CORRELATION ENERGY = -279.6680250007 A.U.
and the initial forces on Cl atoms are NaN (but the forces
on sodium atoms are not NaN).
(I'm using espresso-2.1.2 and espresso from CVS 3 days ago).
Other pseudopotentials for Cl (PZ, BLYP) work fine.
PW calculations instead, they are always fine.
Can I use the same pseudopotentials in PW and FPMD (norm-conserving),
or there is some caveat?
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