[QE-users] SCF Cannot Converge for Adsorption of CO on Ni111

[Chao Xu]

Hi all,

I am trying to calculate the adsorption energy of carbon monoxide on Ni 111, but my scf calculation did not converge. I have tried with the PBE PAW scalar relativistic pseudopotential and full relativistic pps. It worked with Norm Conserving pps, but it would end up with a carbon atom sank in the metal which should not happen based on other literature calculations. I have found people successfully calculating it with QE 5.1, but it did not work for me with QE 7.0 GPU version. Please see below for my QE input, any help is appreciated.
&CONTROL
   calculation      = 'scf'
   verbosity        = 'high'
   tstress          = .true.
   tprnfor          = .true.
   disk_io          = 'none'
   pseudo_dir       = '/global/homes/x/xuchao/espresso/pseudo'
/
&SYSTEM
   ecutwfc          = 40
   ecutrho          = 400
   nosym            = .true.
   occupations      = 'smearing'
   degauss          = 0.001
   smearing         = 'mv'
   input_dft        = 'RPBE'
   vdw_corr         = 'dft-d3'
   dftd3_version    = 4
   dftd3_threebody  = .true.
   ntyp             = 3
   nat              = 6
   ibrav            = 0
/
&ELECTRONS
   electron_maxstep = 500
   mixing_mode      = 'local-TF'
   mixing_beta      = 0.1
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF

K_POINTS automatic
5 5 1  0 0 0

CELL_PARAMETERS angstrom
2.49394301438380 0.00000000000000 0.00000000000000
1.24697150719190 2.15981800604711 0.00000000000000
0.00000000000000 0.00000000000000 40.10888783281887

ATOMIC_POSITIONS angstrom
Ni 0.0000000000 0.0000000000 17.0000000000  0 0 0
Ni 1.2469715072 0.7199393353 19.0362959443  0 0 0
Ni 2.4939430144 1.4398786707 21.1327864903
Ni 0.0000000000 0.0000000000 23.2459150247
O 1.2469715072 0.7199393353 26.3844180932
C 1.2469715072 0.7199393353 25.2459150247

Best,
Chao Xu
PhD. Candidate at Northeastern University, Boston

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