[Wien] PHONOPY and symmetry

[Luis Ogando]

Dear WIEN2k community,

   I am trying to use PHONOPY to calculate phonon dispersion curves for InP
in the zincblend phase as a test. I used an optimized structural parameter
to build a 3x3x3 supercell using the "supercell" utility program. After
that, PHONOPY built two other supercells displacing atoms 1 and 109 by 0.02
Bohr along x direction.
   Now, it is important to say that PHONOPY works with P1 symmetry, what
means I can use the new cell suggested by "nn", but not the one suggested
by "sgroup" during initialization.
   Everything went smoothly when I initialized the calculation for the
first supercell (that one with displacement for atom 1) accepting twice the
cell generated by "nn", but I got the following error message for the
second cell (that one with displacement for atom 109).
   Finally, I would like to mention that if I accept the cell suggested by
"sgroup", everything goes fine for the second cell, but this is not
suitable for PHONOPY as mentioned above.
   I would appreciate any help with this issue.
   The case.struct is too big for the mailing list (64 KB), but I can send
it to the personal e-mail of anyone interested in.
   The error message is at the end of this message.
   All the best,
                     Luis

--------------------------------------------------------------------------------------------------------------------

---------- ERROR ------------------
 ERROR: (multiplicity of atom          31 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          32 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          33 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          37 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          38 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          39 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          52 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          53 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          54 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           1  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          63 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          64 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          65 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           1  ISYM:           2  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
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