[Pw_forum] scf calculation for isolated hydrogen atoms

[xirainbow]

Dear Dimpy Sharma：
Firstly, there is a "."  behind "&CONTROL" in the input file.
This minor error cost me some minutes to find it.
You should be more careful ：）

Second, I change your input file a little and get right energy -0.95226138
Ry.
The following is my input file. I hope it can give me some help：）
  &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/raman/test' ,
                  pseudo_dir = '/home/raman/espresso-4.1.2/pseudo' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 15.0,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 40.0 ,
                     ecutrho = 160.0 ,
                       nosym = .true. ,
                        nbnd = 10,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.0d-6 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    H    1.00794  H.pz-vbc.UPF
ATOMIC_POSITIONS angstroms
    H      0.000000000    0.000000000    0.000000000
K_POINTS automatic
  1 1 1   0 0 0


*
*
On Thu, Feb 11, 2010 at 11:02 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>  Hi there,
> I tried to calculate the ground state energy for isolated hydrogen atom
> with the following input,however I got the fermi energy level at -3.5661eV,
> while it should be -13.6eV.
>
> &CONTROL.
>      calculation ='scf'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = 'H'
>          tstress = .true.
>          tprnfor = .true.
>         wf_collect =.true.
>  /
>  &SYSTEM
>         ibrav = 1
>     celldm(1) = 15
>           nat = 1
>          ntyp = 1
>       ecutwfc = 40
>       ecutrho = 160.0
>          nbnd = 2,
>          nspin=2,
>        starting_magnetization(1)=0.5
>     nosym=.true.,
>     occupations='smearing',
>     smearing='mp',
>     degauss=0.01,
>
>  /
>  &ELECTRONS
>     diagonalization ='cg'
>         mixing_mode = 'local-TF'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.7
> /
> 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
>
> Thanks
>
> Dimpy
> UCC
> Ireland
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100212/26099fb9/attachment.html>