[Pw_forum] Questions about the relax/vc-relax calculation

Shuai zhao-shuai at edu.life.kyutech.ac.jp
Sun Jun 1 06:22:26 CEST 2014


Dear QE users,

I am a new learner and I have two questions about the relax/vc-relax 
calculation.

The first is that if I do scf calculations by modifying the lattice 
constant and I could obtain the lattice constant with the lowest energy. 
And then on this basis if I do a relax calculation (not vc-relax), does 
its work equal to that of vc-relax?

The second one is about the vc-relax calculation. After got the vc-relax 
result, I could find the new cell_parameters and atomic positions from 
the /vc-relax.out/. Thus do I need to set the new cell_parameters and 
atomic positions as the new parameters in the file of /nscf.in/? or 
maybe the nscf calculation can read the cell_parameters and atomic 
positions automatically from the vc-relax.out?

Thanks in advance.

Best regards,

Shuai

--
*Graduate School of Life Science and Systems Engineering*
*Kyushu Institute of Technolog, Japan*
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