[QE-users] Error in q2r.x with nosym, noinv=.true.

[Connor Wilson]

Hello,

I would like to simulate the phonon DOS of MgO without symmetry searching. The scf and ph.x calculations appear to execute without error. However, from q2r.x, I get the following output and error message:

 reading grid info from file MgO.dyn0
 reading force constants from file MgO.dyn1
 macroscopic fields = T
   3.22976   0.09223   0.09223
   0.09223   3.22976  -0.09223
   0.09223  -0.09223   3.22976
  na=            1
   1.98485  -0.00386  -0.00386
  -0.00386   1.98485   0.00386
  -0.00386   0.00386   1.98485
  na=            2
  -1.98782  -0.04904  -0.04904
  -0.04904  -1.98782   0.04904
  -0.04904   0.04904  -1.98782
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading force constants from file MgO.dyn2
  nqs=            2
 q=  -0.25000000  0.25000000 -0.25000000
 q=   0.25000000 -0.25000000  0.25000000
  reading force constants from file MgO.dyn3
  nqs=            1
 q=   0.50000000 -0.50000000  0.50000000
  reading force constants from file MgO.dyn4
  nqs=            2
 q=   0.25000000 -0.25000000  0.25000000
   1   1   4

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init (1):
     nc already filled: wrong q grid or wrong nr
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%

I'm guessing this happens because the q-point (1/4, -1/4, 1/4) is detected twice. Could someone suggest a workaround to this error? I'm attaching my input files below. Without nosym and noinv enabled, the calculation executes without error. I am running version 7.0 of Quantum ESPRESSO.

Thank you for your help,



Connor Wilson
Brock University
St. Catharines, ON, CAN
Condensed Matter and Materials Science

 %%%%%%%%%%% pw.x %%%%%%%%%%%%%%

&CONTROL
  calculation='scf',
  restart_mode='from_scratch',
  prefix = 'MgO',
  pseudo_dir = '.......',
  outdir = '........',
/

&SYSTEM
  ibrav = 2,
  nosym = .true.,
  noinv = .true.,
  celldm(1) = 7.950711772832028,
  nat = 2,
  ntyp = 2,
  ecutwfc = 75.0,
  ecutrho = 750.0,
  occupations = 'fixed',
/

&ELECTRONS
  conv_thr = 1.0d-10,
  mixing_beta = 0.7,
/

ATOMIC_SPECIES
Mg   24.305    Mg.pbesol-spnl-kjpaw_psl.1.0.0.UPF
O     15.999    O.pbesol-n-kjpaw_psl.1.0.0.UPF

K_POINTS {automatic}
4 4 4  1 1 1

ATOMIC_POSITIONS (crystal)
Mg 0.000000000   0.000000000   0.000000000
O   0.500000000   0.500000000   0.500000000


%%%%%%%%%%% ph.x %%%%%%%%%%%%%%

&INPUTPH
  tr2_ph = 1.0d-19,
  prefix = 'MgO',
  amass(1) = 24.305,
  amass(2) = 15.999,
  outdir = '..............',
  fildyn = 'MgO.dyn',
  ldisp = .true.,
  nq1 = 4,
  nq2 = 4,
  nq3 = 4,
/


%%%%%%%%%%% q2r.x %%%%%%%%%%%%%%

&INPUT
  fildyn = 'MgO.dyn',
  zasr = 'simple',
  flfrc = 'MgO.fc'
/




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