[Q-e-developers] [Pw_forum] QE-GPU: compilation error with Espresso 5.1

[Mauro Sgroi]

Dear Filippo,
here is my input. The pseudopotentials were taken from the QE web site.
Thanks a lot,
Mauro.

&control
    calculation='scf',
    pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",
    prefix='mnfepo4_1
    outdir='/dati/temp'
    wf_collect=.false.,
    disk_io='none',
 /
 &system
    ibrav=8, nat=25, ntyp=5, celldm(1)=18.978045, celldm(2)=0.602742,
celldm(3)=0.486729,
    ecutwfc=40, ecutrho=400, nbnd=130, occupations='smearing',
smearing='mv', degauss=0.05, nspin=2,
starting_magnetization(2)=0.9,starting_magnetization(3)=0.9,
    lda_plus_u=.true., Hubbard_U(2)=4.0, Hubbard_U(3)=4.65
 /
 &electrons
    conv_thr=1.0d-8, electron_maxstep=50, mixing_beta=0.5
 /

ATOMIC_SPECIES
 Li 6.941    Li.pbe-s-van_ak.UPF
 Fe 55.847   Fe.pbe-sp-van_ak.UPF
 Mn 54.93805 Mn.pbe-sp-van_mit.UPF
 P  30.9737  P.pbe-van_ak.UPF
 O  15.9994  O.pbe-van_ak.UPF

ATOMIC_POSITIONS {crystal}
Li       0.011714884   0.004472434  -0.024545821
Mn       0.291073054   0.250627093   0.928420892
P        0.096280513   0.248082812   0.414515324
O        0.115708813   0.234408200   0.729328117
O        0.449735785   0.249957063   0.155626776
O        0.157014491   0.041950635   0.257929771
Mn       0.217455748   0.745809344   0.446944423
P        0.400470300   0.750262210   0.921222859
O        0.381424021   0.751464149   0.233831394
O        0.050330564   0.752255427   0.673657326
O        0.327892674   0.947176288   0.772123526
Fe       0.719735938   0.748512989   0.042989479
P        0.901703380   0.751061418   0.588426159
O        0.884654442   0.761374968   0.275971710
O        0.550984848   0.751076232   0.860083867
O        0.823286457   0.555269368   0.725379629
Fe       0.771849317   0.255290983   0.531564498
P        0.598835266   0.249249083   0.083124089
O        0.620490878   0.248052066   0.773573646
O        0.945637682   0.250712362   0.347766415
O        0.673194777   0.449751339   0.229330047
O        0.836488870   0.955484486   0.746048662
O        0.673339546   0.051571085   0.232722251
O        0.172138979   0.444091966   0.279774716
O        0.328558777   0.552035999   0.774190246

K_POINTS {automatic}
2 4 8 1 1 1


2014-09-16 15:43 GMT+02:00 Filippo Spiga <spiga.filippo at gmail.com>:

> Dear Mauro,
>
> On Sep 15, 2014, at 3:39 PM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
> wrote:
> > I'm using the serial version with OMP_NUM_THREADS=8 and my input has
> nspin=2.
>
> the problem you see is probably related to nspin=2. I had in the past
> people with issues related to this. Can you sent me your input case and
> your pseudo-potential so I can try to reproduce your problem on a machine
> locally?
>
> Thanks
> F
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.info ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
> *****
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>
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