[QE-users] Quantum espresso fails to run with La any psedupotential
Gal Cohen
galao at post.bgu.ac.il
Wed Apr 10 22:47:05 CEST 2024
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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