Hey, thank you but it didn't change anything still gets the same compile failure.
Best regards, Gal Cohen. בתאריך יום ד׳, 10 באפר׳ 2024 ב-19:21 מאת Vahid Askarpour < [email protected]>: > 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 <[email protected]> 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 [email protected] > 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 [email protected] > 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
