[Pw_forum] volume in output file.

[Jiayu Dai]

Dear all users,

When i performed the vc-relax calculation, i found the "unit-cell volume" in the
output file is not the volume of the supercell i used. I also found it is the same
in the SCF calculation. For example, in SCF calculation, my input lattice ibrav =2
(.ie., fcc), celldm(1)=10.6920, then the output parameters are:

lattice parameter (a_0)   =      10.6920  a.u.  -------a
unit-cell volume          =     305.5743        -------omega

You can see omega is not the cubic of a. Then, how the volume "omega" in the code
is calculated here? Is it included in the cell_base.f90 file?

Thanks a lot.

Jiayu




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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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