[QE-users] Quantum espresso fails to run with La any psedupotential‏

[Gal Cohen]

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 <‪
vh261281 at dal.ca‬‏>:‬

> 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 <galao at 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
> _______________________________________________
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> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
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> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org
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>
>
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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