[Pw_forum] Problem with FPMD

[Paul Tangney]

Dear FPMD user(s),

I just relaxed the same system with PWSCF and FPMD
and got *completely* different results. Forces
and energies were even different for the starting
configuration. I did an electron minimization on the
system with CP and it agreed with PWSCF.
I checked different electron minimization schemes
within FPMD and they were all consistent with one
another, so maybe it just isn't reading the
pseudopotentials properly.

Nobody answered my last question about whether FPMD is
being maintained, so maybe its not, but if there is another
user out there, you should know : It may not be working properly.
This is a great pity - its a very nice code.

I can provide details (input files etc..) if anyone is interested.
The PP's were downloaded from pwscf.org.

Regards,

Paul


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Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
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