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 <ga...@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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users