[Pw_forum] No symmetry found in "nscf" calculation

[Guda Karthik]

Dear all,

In my "nscf" run subsequent to the scf run the output file says "No
symmetry found" though the previous scf run was able to identify 48
symmetry operations. Below is my "nscf" input file:

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

&CONTROL

  calculation = 'nscf',

  outdir =
'/scratch/conte/k/kgudavis/from_python_code/quantum_espresso/tetragonal/scf/nscf/test/BaTiO3_tet_scf/',

  pseudo_dir = '/scratch/conte/a/azadoks/sq2qe/pseudo/pbe/',

  verbosity = 'high',

  lberry = TRUE,

  gdir = 3,

  nppstr = 22,

/

&SYSTEM

  ecutwfc = 70.0,

  ibrav = 0,

  nat = 5,

  ntyp = 3,

  occupations = 'fixed',

/

&ELECTRONS

  conv_thr = 1e-08,

  electron_maxstep = 500,

/

ATOMIC_SPECIES

Ba  137.327  Ba.pbe-mt_fhi.UPF

Ti  47.867  Ti.pbe-mt_fhi.UPF

O  32.065  O.pbe-mt_fhi.UPF

ATOMIC_POSITIONS crystal

Ba  0.0  0.0  0.008398017

Ti  0.5  0.5  0.473140529

O  0.5  0.5  0.008244803

O  0.5  0.0  0.519108309

O  0.0  0.5  0.519108309

K_POINTS automatic

  24 24 22 0 0 0

CELL_PARAMETERS bohr

9.205278028  0.0  0.0

0.0  9.205278028  0.0

0.0  0.0  9.360049896




I doubled the kgrid from 12 12 11 to 24 24 22 in the nscf run. Even if I
keep my kgrid the same, it still doesn't find any symmetry. Is there
something wrong in my input file?

I was using gaussian smearing in scf calculation and switched to "fixed"
occupation in order to calculate polarization. Is this causing the problem?

regards,
Karthik Guda
Purdue University
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