[Pw_forum] Queries

[Prasenjit Ghosh]

Also ecutrho should be atleast 10-12 times ecutwfc, you should check the
convergence of the quantity of interest wrt ecutrho, ecutwfc & k-points.

Prasenjit.

2009/4/7 Dimpy Sharma <dimpy.sharma at tyndall.ie>

>  Hi,
>
>  I am not getting my output . My input file is given below. I have kept the
> kinetic energy cut of for the wavefunction (ecutwfc) as 35Ry. Can you please
> tell me.
> &CONTROL
>      calculation ='relax'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/silane/wfc4'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = '5'
>          tstress = .false.
>          tprnfor = .true.
>    etot_conv_thr = 1.D-4
>    forc_conv_thr = 1.D-3
>            nstep = 600
>  /
>  &SYSTEM
>         ibrav = 0
>     celldm(1) =7.1516
>           nat = 6
>          ntyp = 2
>       ecutwfc = 35.0
>       ecutrho = 100.0
>          nbnd = 10
>  /
>  &ELECTRONS
>     diagonalization ='david'
>         mixing_mode = 'plain'
>            conv_thr = 1.0d-1
>         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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>


-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
             +39 3807528672 (M)
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