[Pw_forum] phonon calculation, gamma point

[stirling andras]

Dear Espresso users,

I have encountered a problem during the phonon calculation
of bulk pyrite, which I am not able to resolve.

The way I do the calculation is the following:
I remove all the old restarts from my working directory.
I do an SCF calculation using K point sampling (see attached input).
It runs without problem.
Then I submit the phonon calculation using the attached (second) input.

The error message I receive right at the start of the calculation is the
following:
-------------------------------------------------
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from find_group : error #         1
     incompatible operations
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
------------------------------------------------
looking into the source files i have understood that the problem is related to the fact that
no symmetry element has been found during the restart but  I have not gone further
hoping that you might help.

Thanks for any suggestion in anticipation.

Andras Stirling

--------------------------
Andras Stirling
Department of Theoretical Chemistry,
Chemical Research Center, Budapest, Hungary


-------------- next part --------------
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='pyrit',
    pseudo_dir='/home/andras/espresso-3.2/pseudo'
    outdir='/home/andras/espresso/test/test3' 
 /
 &system
    ibrav=  1,
    celldm(1) = 10.18702
    nat= 12
    ntyp= 2
    ecutwfc = 25.0
    ecutrho = 200.D0
 /
 &electrons
  conv_thr    = 1.D-6,
  mixing_beta = 0.5D0
 /
ATOMIC_SPECIES
  Fe   56.0  Fe.pbe-sp-van_mit.UPF
   S   32.0  S.pbe-van_bm.UPF            
ATOMIC_POSITIONS 
Fe      -0.000000000   0.000000000  -0.000000000
Fe       0.500000000   0.000000000   0.500000000
Fe      -0.000000000   0.500000000   0.500000000
Fe       0.500000000   0.500000000   0.000000000
S        0.382544247   0.382544247   0.382544247
S        0.117455753   0.617455753   0.882544247
S        0.617455753   0.882544247   0.117455753
S        0.882544247   0.117455753   0.617455753
S        0.617455753   0.617455753   0.617455753
S        0.882544247   0.382544247   0.117455753
S        0.382544247   0.117455753   0.882544247
S        0.117455753   0.882544247   0.382544247
K_POINTS AUTOMATIC
4 4 4 0 0 0
-------------- next part --------------
phonons of pyrite at Gamma
 &inputph
  tr2_ph=1.0d-14,
  epsil=.true.
  prefix='pyrit',
  amass(1)=56.0,  amass(2)=32.0
  outdir='/home/andras/espresso/test/test3'
  fildyn='pyrit_dynG',
 /
0.0 0.0 0.0