[Pw_forum] Electron-Phonon Calc with Spin-Orbit

[Omololu Akin-Ojo]

Dear all,

Pls could someone help me figure out why I get the following error after a
while of electron-phonon calculation.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine lint (10):
     cannot remap grid on k-point list
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I run an scf calculation followed by a phonon  calculation. The SCF test
input is:

&CONTROL
  calculation='scf',
  outdir = './ph'
  prefix='calc',
  pseudo_dir = '/home/oakinojo/pseudo/',
  verbosity='high',
  wf_collect=.true.
/

&SYSTEM
  ibrav=2,
  celldm(1)=10.2247072956
  nat=2,
  ntyp=1,
  ecutwfc=20.0d0,
!  ecutrho=500.0d0,
    occupations = 'smearing',
    smearing = 'mv',
    degauss = 0.04,
 la2F=.true.,
  lspinorb=.true.
  noncolin=.true.
  starting_magnetization(1) = -0.5
  nosym=.true.
/

&ELECTRONS
  diagonalization='david',
  conv_thr=1d-08,
  mixing_mode='plain',
  mixing_beta=0.700d0,
/

ATOMIC_SPECIES
  Si 28.085500d0  Si.rel-pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {alat}
  Si   0.0000000000d0   0.0000000000d0   0.0000000000d0
  Si   0.2500000000d0   0.2500000000d0   0.2500000000d0

K_POINTS {automatic}
  16 16 16 0 0 0


The input for the Phonon Calculation:
&inputph
  tr2_ph=1.0d-14,
  prefix='calc',
  fildvscf='inalsbdv',
  amass(1)=28.085500d0
  outdir = './ph',
  fildyn='inalsb.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.005,
  el_ph_nsigma=10,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
 /


Any help will be appreciated.

Thank you.

Omololu Akin-Ojo
Department of Physics, University of Ibadan, Nigeria
and
African University of Science and Technology (AUST), Abuja, Nigeria

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