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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