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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