[Pw_forum] dE0s is positive which should never happen

[Guntram Schmidt]

Thanks for the reply!


2011/7/8 Paolo Giannozzi <giannozz at democritos.it>:
 > >
 > > On Jul 8, 2011, at 19:40 , Guntram Schmidt wrote:
 > >
 >> >>   ecutwfc = 201,
 > >
 > > that's a lot: are you really interested in such a high accuracy?


I lateron want to compare the total energy of two polymorphs - energy 
didn't converge until 200! I take 1 mRy energy difference per Ry cutoff
difference as criterium - is this too accurate?


 >> >> K_POINTS automatic
 >> >> 1 1 1 0 0 0
 > >
 > > for simple scf or optimization calculations, it is convenient to use
 > > K_POINTS Gamma
 > >
 >> >>     0:"recvec.f90", line 106: 1525-108 Error encountered while
 >> >> attempting to allocate a data object.  The program will stop.
 > >
 > > not enough memory


Is there a way to preestimate the needed memory per job? I couldn't
find any hint on this.
If it would be just this simple memory problem, I would be happy!



 > >
 > > P.
 > > ---
 > > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
 > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 > > Phone +39-0432-558216, fax +39-0432-558222
 > >
 > >
 > >
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