Dear Paolo,
At first I thought so. But at this moment I do not think so because
I did calculation on 72 atoms rutile and 72 atoms anatas . the 72 atom
anatas job with ecut 30 ry crash but rutile run.
regards
Fariba Nazari
IASBS
> nazari at iasbs.ac.ir wrote:
>
>> when I do scf or
Dear all,
when I do scf or relax calculation job starts the first iteration but
stop immedietly. with this line in output:
iteration # 1 ecut=30.00 Ry beta=0.70
Davidson diagonalization with overlap
any suggestion?
regards
Fariba nazari
IASBS
nazari at iasbs.ac.ir wrote:
> when I do scf or relax calculation job starts the first iteration but
> stop immedietly. with this line in output:
>
> iteration # 1 ecut=30.00 Ry beta=0.70
> Davidson diagonalization with overlap
as a first guess I would say "out of memo
