[Pw_forum] VC relax and SCF

[Manu Hegde]

Hello QE Users,

I have just now finished 'vcrelax" calculations for GaP 2*2*2 supercell.
Calculations went well. It generated a new optimized coordinates and then
it finished scf calculations saying "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."

My question is do I have to run separately SCF calculations with optimized
coordinates to get charge-density information?. or I can directly go ahead
with pp.x?.

I have read somewhere in the forum that for nscf and "band structure"
calculations  no need to use the optimized coordinates, is that true?.

Thanks.

Regards,

Manu Hegde
University of Waterloo
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