[QE-users] vDW error for scf calculation

[Neeraj Kulhari]

Dear QE Users

I am running a layered material with QE-6.5 version.

As my system is a layered material so I need to include vdw corrections.
I do not face any error when I run this job without vdw but with
vdw_corr=grimme-d2 or vdw_corr=grimme-d3  I am getting below error



     Parallel version (MPI), running on    12 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      12
     Waiting for input...
     Reading input from standard input

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  read_namelists (1):
      bad line in namelist &system: "!  occupations='smearing'," (error
could be in the previous line)
Abort(1) on node 3 (rank 3 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 3
Abort(1) on node 4 (rank 4 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 4
Abort(1) on node 5 (rank 5 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 5
Abort(1) on node 8 (rank 8 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 8
Abort(1) on node 9 (rank 9 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 9
Abort(1) on node 10 (rank 10 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 10
Abort(1) on node 11 (rank 11 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 11
Abort(1) on node 1 (rank 1 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 1
Abort(1) on node 2 (rank 2 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 2
Abort(1) on node 6 (rank 6 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 6

Below is my  QE.in file
&CONTROL
  calculation='vc-relax',
  outdir='./tmp',
  prefix='pwscf',
  pseudo_dir='../pps',
  verbosity='low',
etot_conv_thr=0.0000001
forc_conv_thr=0.000001

/

&SYSTEM
  ibrav=6,
  celldm(1)=6.6759299666d0,celldm(3)=3.2579916496d0,
  nat=6,
  ntyp=2,
  ecutwfc=65,
  ecutrho=520,
 vdw_corr=grimme-d2
!  occupations='smearing',
!  smearing='mv',
!  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-012,
  mixing_beta=0.5d0,
/


&IONS
/
&CELL
/


ATOMIC_SPECIES
  A A.pbe-dn-rrkjus_psl.1.0.0.UPF
  B  B.pbe-nl-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
  A   0.0000000000d0   0.0000000000d0   0.5000000000d0
  A   0.5000000000d0   0.5000000000d0   0.0000000000d0
   B   0.0000000000d0   0.5000000000d0   0.3759540000d0
   B   0.0000000000d0   0.5000000000d0   0.8759540000d0
   B   0.5000000000d0   0.0000000000d0   0.1240460000d0
   B   0.5000000000d0   0.0000000000d0   0.6240460000d0

K_POINTS {automatic}
9 9 3   0 0 0


Could you please have a look at the error message from where it is coming?

Thank you very much.




-- 
Ms. Neeraj Kulhari
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