[QE-users] Error in reading xml data file

Eesha Sanjay Andharia esandhar at uark.edu
Sat Sep 24 06:46:22 CEST 2022


Hi everyone,
  I am using QE-V.7.1 and performing scf and bands calculation on h-BN.
I was able to run the scf step successfully, but when I run the bands calculations, I get the following error message:
   Atomic positions and unit cell read from directory:
     ./bn.save/
     Message from routine qexsd_readschema :
     xml data file ./bn.save/data-file-schema.xml not found

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_conf_from_file (1):
     fatal error reading xml file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Here is my input file:
&control
   prefix = 'bn'
   calculation = 'bands'
   restart_mode = 'from_scratch'
   wf_collect = .true.
   tstress = .false.
   tprnfor = .false.
   outdir = './'
   wfcdir = './'
   pseudo_dir = './'
/
&system
   ibrav = 0
   celldm(1) = 4.732
   nat = 2
   ntyp = 2
   ecutwfc = 45.0
   nbnd = 100
/
&electrons
   electron_maxstep = 100
   conv_thr = 1.0d-10
   mixing_mode = 'plain'
   mixing_beta = 0.7
   mixing_ndim = 8
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
/
CELL_PARAMETERS
   0.500000000  -0.866025404   0.000000000
   0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   4.000000000
ATOMIC_SPECIES
   B 11.0000 B.UPF
   N 14.0000 N.UPF
ATOMIC_POSITIONS crystal
N        0.333333300   0.666666700   0.500000000
B        0.666666700   0.333333300   0.500000000
K_POINTS crystal
# Copy list of k-points from kgrid.out hereK_POINTS crystal
  109
  0.000000000  0.000000000  0.000000000   1.0
  0.000000000  0.041666667  0.000000000   3.0
  0.000000000  0.083333333  0.000000000   3.0


Please help.

Best,
Eesha
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