Dear all,
It appears that there is a problem restarting a vc-relax calculation. The
problem happens when convergence is not achieved in the first scf cycle and
this calculation is restarted. The vc-relax calculation will proceed.
However, it will yield this error at the end of a calculation
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
....
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_rho_xml (1):
dimensions do not match
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I have tried using wf_collect = .true. I also used the same number of
processors for the first calculation and the restart.
I have checked the output directory and I have also used the same
machine for the first calculation and restart.
Increasing the electron_maxstep = 200 allowed for the calculation to
complete the calculation without the need for a restart and also
without any errors.
Sincerely,
Dae Kwang Jun
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