[Pw_forum] (no subject)

[Axel Kohlmeyer]

On Tue, 2009-04-07 at 19:11 +0100, Dimpy Sharma wrote:
> 
> Hi everybody,
> can anybody please tell me why my the following program get crashed.

most likely due to PEBCAC and lack of RTFM or STFW.

cheers,
   axel.

> 
> &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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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.