[Pw_forum] (no subject)

[Eyvaz Isaev]

Dear Dimpy,

Did you try carry out another calculation using your executable pw.x? 
Is it serial or parallel? 
As your input file seems to be OK except some comments given before, and it works on my notebook, it might be you have a miscompiled executable.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Tue, 4/7/09, Dimpy Sharma <dimpy.sharma at tyndall.ie> wrote:

> From: Dimpy Sharma <dimpy.sharma at tyndall.ie>
> Subject: [Pw_forum] (no subject)
> To: pw_forum at pwscf.org
> Date: Tuesday, April 7, 2009, 10:11 PM
> Hi everybody,
> can anybody please tell me why my the following program get
> crashed.
> 
> 
> &CONTROL
>      calculation ='relax'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/silane/wfc5'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = '1'
>          tstress = .false.
>          tprnfor = .true.
>    etot_conv_thr = 1.D-3
>    forc_conv_thr = 1.D-4
>            nstep = 600
>  /
>  &SYSTEM
>         ibrav = 0
>     celldm(1) =6.9371
>           nat = 6
>          ntyp = 2
>       ecutwfc = 35.0
>       ecutrho = 100
>          nbnd = 10
>  /
>  &ELECTRONS
>     diagonalization ='david'
>         mixing_mode = 'plain'
>            conv_thr = 1.0d-8
>         mixing_beta = 0.7
> /
> &IONS
>  /
> &CELL
>  cell_dynamics='none'
> 
>  /
> CELL_PARAMETERS cubic
> 
>      1.000000000    0.000000000    0.000000000
>      0.000000000    2.000000000    0.000000000
>      0.000000000    0.000000000    2.000000000
> ATOMIC_SPECIES
>    Si   28.08600  Si.pz-vbc.UPF
>     H    1.00800  H.pz-vbc.UPF
> ATOMIC_POSITIONS angstroms
>  Si       2.95020       -0.66592       -0.12341
>  Si       4.90939        0.61749        0.11358
>  H        5.11746        1.46255       -1.09398
>  H        4.69823        1.55915        1.25968
>  H        2.84169       -1.61779        1.02344
>  H        3.00948       -1.48841       -1.36525
> K_POINTS automatic
>   4 1 1   0 0 0
> 
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