Dear QE users
I am calculating a slab of iron oxide in a node cluster, managed by queuing
system. This have
106 atoms (twice of unit cell). The job with unit-cell works well, however the
slab does not run
correctly (stays in the first scf), showing the following message:
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 1378 randomized atomic wfcs + 142 random wfc
total cpu time spent up to now is 277.4 secs
per-process dynamical memory: 387.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.25
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cegterg (41):
cannot allocate hc
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
if anyone knows this error, that can help me.
Yenner
__________ Information from ESET Mail Security, version of virus signature
database 13157 (20160310) __________
The message was checked by ESET Mail Security.
http://www.eset.com
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
