[Pw_forum] scf calculation for isolated hydrogen atoms

[Dimpy Sharma]

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

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