[QE-users] strange error in ESM calculation

[Lucian D. Filip]

Hello all,


I am trying to run an nscf calculation with ESM bc1. I have a PZT slab 
with vacuum on each side and I trying to calculate the bands on a kpoint 
path Gamma-X-M-Gamma. The trouble is that I get the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      task #        46
      from esm_check : error #         1
      incorrect k-point for ESM
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What does that mean? Is there a condition for the kpoints with ESM? I 
couldn't find anything in the documentation.


Regards,


Lucian


P.S.: Here is the input file:

&control
  calculation         = 'nscf'
  restart_mode        = 'from_scratch'
  prefix              = 'pzt-up-optcorr-fr-kpdos'
  disk_io             = 'low'
  etot_conv_thr       = 1.e-3
  forc_conv_thr       = 1.e-3
  verbosity           = 'high'
  pseudo_dir          = 'pp/'
  outdir              = './out/'
/

&system
  ibrav               = 0
  nat                 = 27
  ntyp                = 5
  ecutwfc             = 50

  assume_isolated     = 'esm'
  esm_bc              = 'bc1'

  nbnd                = 300
  nosym               = .true.
  noinv               = .true.
/

&electrons
  diagonalization     = 'paro'
  mixing_beta         = 0.70
  mixing_mode         = 'local-TF'
  conv_thr            = 1.e-8

  electron_maxstep    = 600
/

ATOMIC_SPECIES
  Pb  1          Pb.upf
  PZ  1  Ti0.8Zr0.2.upf
  O   1           O.upf
  LO  1    OF-0.319278.upf
  RO  1    ON-0.319278.upf

CELL_PARAMETERS {angstrom}
3.8516995569    0.0000000000     0.0000000000
0.0000000000    3.8516995569     0.0000000000
0.0000000000    0.0000000000    40.6030336471

ATOMIC_POSITIONS {angstrom}
Pb               0.0000000000        0.0000000000 -10.2971834004
LO               1.9258497785        1.9258497785 -10.5083119438
PZ               1.9258497785        1.9258497785 -8.4030641558
O                0.0000000000        1.9258497785 -8.7024141796
O                1.9258497785        0.0000000000 -8.7024141796
Pb               0.0000000000        0.0000000000 -6.1873634539
O                1.9258497785        1.9258497785 -6.5299076754
PZ               1.9258497785        1.9258497785 -4.2556887409
O                0.0000000000        1.9258497785 -4.5611852844
O                1.9258497785        0.0000000000 -4.5611852844
Pb               0.0000000000        0.0000000000 -2.0660159494
O                1.9258497785        1.9258497785 -2.3985278555
PZ               1.9258497785        1.9258497785 -0.1323833847
O                0.0000000000        1.9258497785 -0.4381978719
O                1.9258497785        0.0000000000 -0.4381978719
Pb               0.0000000000        0.0000000000 2.0503335603
O                1.9258497785        1.9258497785 1.7208883025
PZ               1.9258497785        1.9258497785 3.9807168493
O                0.0000000000        1.9258497785 3.6783966538
O                1.9258497785        0.0000000000 3.6783966538
Pb               0.0000000000        0.0000000000 6.1765743814
O                1.9258497785        1.9258497785 5.8292851116
PZ               1.9258497785        1.9258497785 8.1994160903
O                0.0000000000        1.9258497785 7.8637032205
O                1.9258497785        0.0000000000 7.8637032205
Pb               0.0000000000        0.0000000000 10.0988353007
RO               1.9258497785        1.9258497785 10.0632983426

K_POINTS {crystal_b}
4
0.0 0.0 0.0 20 !Gamma
0.0 0.5 0.0 20 !X
0.5 0.5 0.0 20 !M
0.0 0.0 0.0 1  !Gamma


-- 
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.filip at infim.ro
Website: https://lucianfilip.wordpress.com/