[Pw_forum] Na PW91 pseudo messes up FPMD

Davide Ceresoli 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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