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