[Pw_forum] dE0s is positive which should never happen

[Paolo Giannozzi]

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?

> 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

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