[Pw_forum] calculating eigenenergy of single atom using QE

[Dimpy Sharma]

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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