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Any reason why ATOMIC POSITIONS are specified with crystal_b instead of crystal?
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<div>Cheers,</div>
<div>Vahid<br>
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<div>On Apr 10, 2024, at 5:47 PM, Gal Cohen <galao@post.bgu.ac.il> wrote:</div>
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<span style="font-weight:bold;font-size:12px;">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr">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.</div>
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<div dir="ltr"><u>The last lines in the output file:</u></div>
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Estimated max dynamical RAM per process > 8.68 GB<br>
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Estimated total dynamical RAM > 138.87 GB</div>
<div dir="ltr"><u>The error message in the terminal:</u><br>
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<div dir="ltr">Abort(15) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 15) - process 0</div>
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<div dir="ltr"> 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.</div>
<div dir="ltr">Any insight or help would be grateful.</div>
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<div dir="ltr">Best regards <br>
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<div dir="ltr">Gal Cohen <br>
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<div dir="ltr">p.s <br>
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<div dir="ltr">here is my input file<br>
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<div dir="ltr">&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch'<br>
prefix = 'LaPtBi'<br>
outdir = './outdir'<br>
pseudo_dir = '/home/muntaser/Qe_calculations/LaPtBi'<br>
/<br>
&system<br>
ibrav = 3 , a = 20.35, b = 20.35 , c = 20.35 ,<br>
ecutwfc = 40 ,<br>
ecutrho = 370 ,<br>
occupations = 'smearing' ,<br>
smearing = 'gaussian' ,<br>
degauss = 0.02 ,<br>
lspinorb=.true.,<br>
noncolin=.true.,<br>
nat = 40 , <br>
ntyp = 3 , <br>
nbnd = 500 ,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-10 ,<br>
diagonalization = 'david' ,<br>
mixing_mode = 'plain' ,<br>
startingpot = 'atomic' ,<br>
startingwfc = 'atomic+random' ,<br>
mixing_beta = 0.6 ,<br>
/<br>
ATOMIC_SPECIES<br>
La 138.90547 La.rel-pbe-spfn-kjpaw_psl.1.0.0.UPF<br>
Pt 195.08400 Pt.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
Bi 208.98040 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal_b<br>
La 0.12500 0.00000 0.75000<br>
La 0.00000 0.25000 0.37500<br>
La 0.00000 0.75000 0.12500<br>
La 0.37500 1.00000 0.25000<br>
La 0.25000 0.62500 0.50000<br>
La 0.25000 0.37500 0.00000<br>
La 0.50000 0.25000 0.62500<br>
La 0.62500 0.50000 0.25000<br>
La 0.50000 0.75000 0.87500<br>
La 0.75000 0.87500 0.50000<br>
La 0.87500 0.50000 0.75000<br>
La 0.75000 0.12500 0.00000<br>
Pt 0.00000 0.25000 0.87500<br>
Pt 0.00000 0.75000 0.62500<br>
Pt 0.25000 0.87500 0.00000<br>
Pt 0.12500 0.50000 0.25000 <br>
Pt 0.25000 0.12500 0.50000<br>
Pt 0.37500 0.50000 0.75000<br>
Pt 0.50000 0.75000 0.37500<br>
Pt 0.50000 0.25000 0.12500<br>
Pt 0.62500 0.00000 0.75000<br>
Pt 0.75000 0.62500 0.00000 <br>
Pt 0.75000 0.37500 0.50000<br>
Pt 0.87500 0.00000 0.25000<br>
Bi 0.08400 0.91600 0.41600<br>
Bi 0.08400 0.08400 0.08400 <br>
Bi 0.16600 0.66600 0.83400<br>
Bi 0.16600 0.33400 0.66600<br>
Bi 0.41600 0.91600 0.58400<br>
Bi 0.33400 0.66600 0.16600<br>
Bi 0.33400 0.33400 0.33400<br>
Bi 0.41600 0.08400 0.91600 <br>
Bi 0.66600 0.83400 0.16600<br>
Bi 0.58400 0.58400 0.58400<br>
Bi 0.58400 0.41600 0.91600<br>
Bi 0.66600 0.16600 0.33400 <br>
Bi 0.83400 0.83400 0.83400<br>
Bi 0.91600 0.58400 0.41600<br>
Bi 0.91600 0.41600 0.08400<br>
Bi 0.83400 0.16600 0.66600<br>
K_POINTS automatic<br>
3 3 3 0 0 0</div>
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