[Pw_forum] ph.x: Wrong classes for C_3v
David Strubbe
dstrubbe at berkeley.edu
Wed Jan 16 00:10:10 CET 2013
Dear QE developers,
I have encountered an internal error regarding symmetry with QE 5.0.2, for
a calculation with 8 atoms of Si. The scf calculation with pw.x runs fine,
but then ph.x crashes immediately with the following message. This happened
in serial and parallel with ifort, as well as in serial with gfortran.
Input files scf.in and ph.in are below also. I tried with the patch to
5.0.3 emailed out by Dr. Gianozzi a few weeks, and got the same error.
David Strubbe
MIT
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine divide_class (1):
Wrong classes for C_3v
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
$ cat scf.in
&control
prefix = 'silicon'
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/home/dstrubbe/raman_Si/pseudo'
/
&system
ibrav = 0
celldm(1) = 1.88972613
nat = 8
ntyp = 1
nbnd = 32
ecutwfc = 50.0
/
&electrons
/
CELL_PARAMETERS
5.427632 0.0 0.0
0.0 5.42763 0.0
0.0 0.0 5.42763
ATOMIC_SPECIES
Si 28.086 Si.UPF
ATOMIC_POSITIONS angstrom
Si 0.542763 0.542763 0.542763
Si 3.256579 3.256579 0.542763
Si 0.542763 3.256579 3.256579
Si 3.256579 0.542763 3.256579
Si 1.899671 1.899671 1.899671
Si 4.613487 4.613487 1.899671
Si 1.899671 4.613487 4.613487
Si 4.613487 1.899671 4.613487
K_POINTS automatic
1 1 1 0 0 0
$ cat ph.in
phonons of Si at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='silicon',
epsil=.true.,
trans=.true.,
amass(1)=28.0855,
/
0.0 0.0 0.0
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