[Pw_forum] calculating eigenenergy of single atom using QE
lan haiping
lanhaiping at gmail.com
Sun Dec 20 04:07:13 CET 2009
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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/51f781b6/attachment.htm
More information about the Pw_forum
mailing list