[Pw_forum] calculating eigenenergy of single atom using QE

[lan haiping]

Hi, Your cell parameters are too small, which would result of a hydrogen
solid not a single hydrogen atom.

Regards

On Sun, Dec 20, 2009 at 3:27 AM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>
> Hi there,
>
> I have tried to calculate the eigen energy of an isolated Hydrogen atom
> using quantum espresso, however in the output file it is showing me 'charge
> is wrong'. I guess my input file is correct. I used 1 node to run the
> calculation.
>
> My input file is as given below!
> &CONTROL
>      calculation ='scf'
>     restart_mode = 'from_scratch'
>           outdir = '/'
>       pseudo_dir = '/'
>           prefix = 'H'
>          tstress = .true.
>          tprnfor = .true.
>         wf_collect =.true.
>  /
>  &SYSTEM
>         ibrav = 0
>     celldm(1) = 1
>           nat = 1
>          ntyp = 1
>       ecutwfc = 40
>       ecutrho = 160.0
>          nbnd = 2
>
>  /
>  &ELECTRONS
>     diagonalization ='cg'
>         mixing_mode = 'plain'
>            conv_thr = 1.0d-6
>         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
>    H   1.00794  H.pz-vbc.UPF
>   ATOMIC_POSITIONS angstroms
>     H   0.0000  0.0000 0.0000
> K_POINTS automatic
>  1 1 1   0 0 0
>
> suggestions welcome!
>
>
> Thanks and regards
>
> Dimpy
>
> UCC
> Ireland
>
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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