Dear Peter,
Thank you for your effort. I have modified lapwso and lapw1 so that
1/3 and 2/3 are entered in machine precision. The non-continuous
behavior stays the same even with your suggestions for RKmax=10,
Emax=.9 and adding RLOs in case.inso (could you comment please why
consider RLOs in
Dear Sir,
I have planned to carry out the Phonon density of states analysis of alloy
with a cubic structure. The initial structure file contains 12 atoms with a
primitive type.Now, I have generated 2x2x2 supercell using the same struct
file (contains 12 number of atoms) in both Wien2k and PHON pro
The 12 atoms cell is obviously not the P 1 (space group 1) but P m (space group
6) cell
I do not know why the supercell program keeps mirror operations.
Is there a "wanted" or "necessary" reason for this behaviour ?
It is easy to check that the P 1 cell contains 16 atoms (sgroup finds F m-3m
w
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