[Pw_forum] RV: Error cannot remap grid on k-point list

[Oier Arcelus]

Dear All,


I know that this issue have already been discussed, but I could not extract any information that could help me, so I decided to post the issue I had.


The thing is that if I do a scf calculation with automatic k-points '2 4 5  0 0 0' the calculation runs perfectly fine, and the bandstructure and DOS (nscf with automatic k-points) that I get are totally correct. However when I want to extract the wannier functions, I know that the atomic positions, k_points and everything must be extactly the same in both the pw-calculation and in the wannier90 inputs. For this, I run a nscf calculation with the kpoint list that is generated from running the perl script kmesh.pl with kpoint 2 4 5, and I include them all using K_POINTS {crystal} card. When I run the calculation I get an error in routine tetrahedra (I'm using the tetrahedron method) saying 'Error cannot remap grid on k-point list'. I've activated the nosym = .true. tag to see if that could be the problem but the error message keeps appearing.  I've also inspected the 18 irreducible k-points from the scf calculation and they look consistent with those generated by the script (not irreducible). I paste the input file above. Any help and suggestion will be much appreciated.


 &control
   calculation='nscf'
   restart_mode='from_scratch',
   disk_io='low'
   pseudo_dir='/home/upf_files',
   outdir='./'
   prefix='pnma.scf'
   tstress = .false.
   tprnfor = .false.
   nstep = 0
 /
 &system
   ibrav = 8
   A = 10.3936
   B = 6.1977
   C = 4.9357
   cosAB = 0.0
   cosBC = 0.0
   cosAC = 0.0
   nat= 28
   ntyp= 4
   ecutwfc = 90
   ecutrho = 1080
   nosym = .true.
   nbnd = 170
   occupations='tetrahedra'
   nspin = 1
 /
 &electrons
   electron_maxstep = 100
   conv_thr = 1.0D-7
   diagonalization='david'
   mixing_beta = 0.7
 /
 ATOMIC_SPECIES
 Na 23.0 Na.pz-spn-rrkjus_psl.0.2.UPF
 P 31.0 P.pz-n-rrkjus_psl.0.1.UPF
 Fe 56.0 Fe.pz-spn-rrkjus_psl.0.2.1.UPF
 O 16.0 O.pz-n-rrkjus_psl.0.1.UPF
 ATOMIC_POSITIONS (crystal)
 Na  0.0000000000000000  0.0000000000000000  0.0000000000000000
 Na  0.5000000000000000  0.0000000000000000  0.5000000000000000
 Na  0.0000000000000000  0.5000000000000000  0.0000000000000000
 Na  0.5000000000000000  0.5000000000000000  0.5000000000000000
 P   0.1077999990000009  0.7500000000000000  0.4419000150000016
 P   0.8921999929999984  0.2500000000000000  0.5580999849999984
 P   0.3921999929999984  0.2500000000000000  0.9419000150000016
 P   0.6078000070000016  0.7500000000000000  0.0580999849999984
 Fe  0.2874999940000009  0.7500000000000000  0.9853000040000026
 Fe  0.7124999759999966  0.2500000000000000  0.0146999959999974
 Fe  0.2125000059999991  0.2500000000000000  0.4853000040000026
 Fe  0.7875000240000034  0.7500000000000000  0.5146999959999974
 O   0.1114000009999998  0.7500000000000000  0.7542999980000005
 O   0.8885999920000032  0.2500000000000000  0.2457000019999995
 O   0.3885999920000032  0.2500000000000000  0.2542999980000005
 O   0.6114000079999968  0.7500000000000000  0.7457000019999995
 O   0.4663999970000035  0.7500000000000000  0.1623000060000024
 O   0.5335999730000012  0.2500000000000000  0.8377000090000024
 O   0.0336000029999965  0.2500000000000000  0.6622999909999976
 O   0.9664000269999988  0.7500000000000000  0.3377000090000024
 O   0.1753000020000002  0.9433000089999979  0.3102000060000023
 O   0.8246999979999998  0.0566999910000021  0.6898000240000002
 O   0.3246999979999998  0.0566999910000021  0.8101999759999998
 O   0.6753000020000002  0.9433000089999979  0.1897999939999977
 O   0.8246999979999998  0.4433000089999979  0.6898000240000002
 O   0.1753000020000002  0.5566999910000021  0.3102000060000023
 O   0.6753000020000002  0.5566999910000021  0.1897999939999977
 O   0.3246999979999998  0.4433000089999979  0.8101999759999998
 K_POINTS (crystal)
 40
  0.00000000  0.00000000  0.00000000  2.500000e-02
  0.00000000  0.00000000  0.20000000  2.500000e-02
  0.00000000  0.00000000  0.40000000  2.500000e-02
  0.00000000  0.00000000  0.60000000  2.500000e-02
  0.00000000  0.00000000  0.80000000  2.500000e-02
  0.00000000  0.25000000  0.00000000  2.500000e-02
  0.00000000  0.25000000  0.20000000  2.500000e-02
  0.00000000  0.25000000  0.40000000  2.500000e-02
  0.00000000  0.25000000  0.60000000  2.500000e-02
  0.00000000  0.25000000  0.80000000  2.500000e-02
  0.00000000  0.50000000  0.00000000  2.500000e-02
  0.00000000  0.50000000  0.20000000  2.500000e-02
  0.00000000  0.50000000  0.40000000  2.500000e-02
  0.00000000  0.50000000  0.60000000  2.500000e-02
  0.00000000  0.50000000  0.80000000  2.500000e-02
  0.00000000  0.75000000  0.00000000  2.500000e-02
  0.00000000  0.75000000  0.20000000  2.500000e-02
  0.00000000  0.75000000  0.40000000  2.500000e-02
  0.00000000  0.75000000  0.60000000  2.500000e-02
  0.00000000  0.75000000  0.80000000  2.500000e-02
  0.50000000  0.00000000  0.00000000  2.500000e-02
  0.50000000  0.00000000  0.20000000  2.500000e-02
  0.50000000  0.00000000  0.40000000  2.500000e-02
  0.50000000  0.00000000  0.60000000  2.500000e-02
  0.50000000  0.00000000  0.80000000  2.500000e-02
  0.50000000  0.25000000  0.00000000  2.500000e-02
  0.50000000  0.25000000  0.20000000  2.500000e-02
  0.50000000  0.25000000  0.40000000  2.500000e-02
  0.50000000  0.25000000  0.60000000  2.500000e-02
  0.50000000  0.25000000  0.80000000  2.500000e-02
  0.50000000  0.50000000  0.00000000  2.500000e-02
  0.50000000  0.50000000  0.20000000  2.500000e-02
  0.50000000  0.50000000  0.40000000  2.500000e-02
  0.50000000  0.50000000  0.60000000  2.500000e-02
  0.50000000  0.50000000  0.80000000  2.500000e-02
  0.50000000  0.75000000  0.00000000  2.500000e-02
  0.50000000  0.75000000  0.20000000  2.500000e-02
  0.50000000  0.75000000  0.40000000  2.500000e-02
  0.50000000  0.75000000  0.60000000  2.500000e-02
  0.50000000  0.75000000  0.80000000  2.500000e-02

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