<div dir="rtl"><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><div dir="ltr"><br></div><div dir="ltr"><u>The last lines in the output file:</u></div><div dir="ltr"><br> Estimated max dynamical RAM per process > 8.68 GB<br><br> Estimated total dynamical RAM > 138.87 GB</div><div dir="ltr"><u>The error message in the terminal:</u><br></div><div dir="ltr">Abort(15) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 15) - process 0</div><div dir="ltr"><br></div><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><div dir="ltr"><br></div><div dir="ltr">Best regards <br></div><div dir="ltr">Gal Cohen <br></div><div dir="ltr"><br></div><div dir="ltr">p.s <br></div><div dir="ltr">here is my input file<br></div><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></div>