[Pw_forum] ERROR IN ROUTINE CEGTERG

[Yenner Bentarcurt]

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




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