Dear Users
In every volume relaxation run ,
........
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.
........
is being printed. what i have notice is that after this a final scf is
being done with input celldm(i) and optimized atomic coordinate.but the
message leading the view that we are doing scf for optimized structure (
cell parameter + atomic coordinates ).
for example i did volume relax for 2H-MoS2. the input celldm(i) are
celldm(1)= 5.973424 and celldm(3)= 3.889592.
the relaxed cell parameter values are
Begin final coordinates
CELL_PARAMETERS (alat= 5.97342433)
1.010051108 0.000000000 0.000000000
-0.505025554 0.874729919 0.000000000
-0.000000000 -0.000000000 4.288136193
but for final scf calculation QE taking celldim(i) as ( though the relaxed
celldm are different) celldm(1)= 5.973424, celldm(3)= 3.889592
Why this scf is done with optimized atomic coordinate and old celldm(i)s ?
what is the physics behind such a run?
Thank you
---------------------------------
Muthu V
Sri Paramakalyani College
Alwarkurichi,India
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