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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