[QE-users] Issue in restarting QE calculation

Marcos Veríssimo Alves marcos.verissimo.alves at gmail.com
Thu Jun 28 14:14:30 CEST 2018


Dear all,

I am running a calculation for a Fe atom on a Cu2N/Cu(100) surface,
initially relaxing it without spin polarization, using QE 5.3.0 (which is
the version compiled in the cluster I'm currently using). I initially ran
it on 700 cores, and restarted it on 1000. The geometry is read correctly,
but regarding the charge density, I am getting the following warning:

"Message from routine sym_rho_init: likely internal error: no G-vectors
found"

Does this mean that my calculation will be restarted with the latest atomic
coordinates, but the SCF calculation will be restarted from scratch using
this set of coordinates?

Best regards,

Marcos
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