[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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