[Pw_forum] nmix problem
Lazaro Calderin
calderin at mjs4.phy.queensu.ca
Thu Dec 19 18:37:15 CET 2002
Dear all,
I think there is a problem with pw and the nmix parameter. The
troubleshooting section of the manual says the following about problems
of convergence of the scf cycle:
Self-consistency is slow or does not converge. Reduce
the beta parameter from the default value (0.7) to 0.3
- 0.1 ... You may also try to increase nmix to more than 4 (default
value)...
but when you try to increase nmix pw stops with the error "Wrong nmix"
because nmix is hardwired to be not greater than 4 in the program.
Specifically in the file readin.F90 there is the following line:
if (nmix.le.0 .or. nmix.gt.4)&
& call error('readin','Wrong nmix',1)
This seems to be an small bug. Any comment would be appreciated.
Thanks,
Lazaro
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