[QE-users] Quantum espresso fails to run with La any psedupotential‏

[Vahid Askarpour]

Any reason why ATOMIC POSITIONS are specified with crystal_b instead of crystal?

Cheers,
Vahid

On Apr 10, 2024, at 5:47 PM, Gal Cohen <galao at post.bgu.ac.il> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear QE users i try to run the scf calculation I provide below the program starts and then fails without outputting error list message aside mpi-abort on terminal.

The last lines in the output file:

     Estimated max dynamical RAM per process >       8.68 GB

     Estimated total dynamical RAM >     138.87 GB
The error message in the terminal:
Abort(15) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 15) - process 0

  my version of qe is 7.3.1 compiled via make as per in the instructions on github other input files that doesn't contain La manage to run successfully, trying to change the cell size did not produce other outcome.
Any insight or help would be grateful.

Best regards
Gal Cohen

p.s
here is my input file
&control
   calculation = 'scf'
   restart_mode='from_scratch'
   prefix = 'LaPtBi'
   outdir = './outdir'
   pseudo_dir = '/home/muntaser/Qe_calculations/LaPtBi'
/
&system
   ibrav = 3 , a = 20.35, b = 20.35 , c = 20.35 ,
   ecutwfc = 40 ,
   ecutrho = 370 ,
   occupations = 'smearing' ,
   smearing = 'gaussian' ,
   degauss = 0.02 ,
   lspinorb=.true.,
   noncolin=.true.,
   nat = 40 ,
   ntyp = 3 ,
   nbnd = 500 ,
/
&electrons
   conv_thr = 1.0d-10 ,
   diagonalization = 'david' ,
   mixing_mode = 'plain' ,
   startingpot = 'atomic' ,
   startingwfc = 'atomic+random' ,
   mixing_beta = 0.6 ,
/
ATOMIC_SPECIES
   La 138.90547 La.rel-pbe-spfn-kjpaw_psl.1.0.0.UPF
   Pt 195.08400 Pt.rel-pbe-n-kjpaw_psl.1.0.0.UPF
   Bi 208.98040 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal_b
   La 0.12500 0.00000 0.75000
   La 0.00000 0.25000 0.37500
   La 0.00000 0.75000 0.12500
   La 0.37500 1.00000 0.25000
   La 0.25000 0.62500 0.50000
   La 0.25000 0.37500 0.00000
   La 0.50000 0.25000 0.62500
   La 0.62500 0.50000 0.25000
   La 0.50000 0.75000 0.87500
   La 0.75000 0.87500 0.50000
   La 0.87500 0.50000 0.75000
   La 0.75000 0.12500 0.00000
   Pt 0.00000 0.25000 0.87500
   Pt 0.00000 0.75000 0.62500
   Pt 0.25000 0.87500 0.00000
   Pt 0.12500 0.50000 0.25000
   Pt 0.25000 0.12500 0.50000
   Pt 0.37500 0.50000 0.75000
   Pt 0.50000 0.75000 0.37500
   Pt 0.50000 0.25000 0.12500
   Pt 0.62500 0.00000 0.75000
   Pt 0.75000 0.62500 0.00000
   Pt 0.75000 0.37500 0.50000
   Pt 0.87500 0.00000 0.25000
   Bi 0.08400 0.91600 0.41600
   Bi 0.08400 0.08400 0.08400
   Bi 0.16600 0.66600 0.83400
   Bi 0.16600 0.33400 0.66600
   Bi 0.41600 0.91600 0.58400
   Bi 0.33400 0.66600 0.16600
   Bi 0.33400 0.33400 0.33400
   Bi 0.41600 0.08400 0.91600
   Bi 0.66600 0.83400 0.16600
   Bi 0.58400 0.58400 0.58400
   Bi 0.58400 0.41600 0.91600
   Bi 0.66600 0.16600 0.33400
   Bi 0.83400 0.83400 0.83400
   Bi 0.91600 0.58400 0.41600
   Bi 0.91600 0.41600 0.08400
   Bi 0.83400 0.16600 0.66600
K_POINTS automatic
   3 3 3 0 0 0
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