[Pw_forum] ERROR about FFT grid: their fractional translations are incommensurate with FFT grid

한우현 hanwooh at kaist.ac.kr
Mon Jan 11 15:48:43 CET 2016

  I'm trying to calculate band structures for boron monolayer.
  So I did scf calculation but there were some errors as below:
  2 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid)
  Since I want to get phonon dispersion curves for same structure, I can't use a 'use_all_frac' option and I think that I have to use 'nr1, nr2, nr3' options.
  Here is my question: How can I choose good nr1, nr2, nr3. that are commesurate with fractional translations.
  Thank you.
  * My input file is attatched
  &control calculation='scf', prefix='B', pseudo_dir = '../../pseudo/', outdir='./', tprnfor = .true., tstress = .true., / &system ibrav = 0, nat= 2, ntyp= 1, ecutwfc =60.0, ecutrho = 600, occupations='smearing', smearing='gaussian', degauss=0.01, / &electrons conv_thr = 1.0d-8 mixing_beta= 0.7 /CELL_PARAMETERS (angstrom) 1.61891208172746 0.00000000000000 0.00000000000000 0.00000000000000 2.87387342970566 0.00000000000000 0.00000000000000 0.00000000000000 10.00000000000000ATOMIC_SPECIES B 10.81 B.pbe-n-van_ak.UPFATOMIC_POSITIONS (crystal)B 0.24494936440805 0.50000000000000 0.91277120106241B 0.74494902781767 0.00000000000000 0.00000000000000K_POINTS AUTOMATIC24 24 1 0 0 0 
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