[QE-users] running Hartree-Fock calculation

[Jacopo Simoni]

Hello, I need to run a Hartree Fock calculation on silicon.
I looked at few previous posts describing how to run HF in QE, and I
understood that you should set

exx_fraction = 1

However, without setting also input_dft it does not seem to perform EXX
calculation.
I am using the following input file. Does this correspond to Hartree Fock
calculation ?

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&control
   prefix = 'si'
   calculation = 'scf'
   restart_mode = 'from_scratch'
   tstress = .false.
   tprnfor = .false.
   pseudo_dir = '/home/jacopo/Documents/q-e-qe-6.5/pseudo'
   outdir = './'
/
&system
   ibrav = 0
   celldm(1) = 10.2612
   nat = 2
   ntyp = 1
   nbnd = 10
   ecutwfc = 25.0
   occupations = 'fixed'
   exx_fraction = 1
   input_dft = 'HF+noc'
/
&electrons
   electron_maxstep = 100
   conv_thr = 1.0d-10
   mixing_mode = 'plain'
   mixing_beta = 0.7
   mixing_ndim = 8
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
   startingwfc = 'random'
/
CELL_PARAMETERS alat
       0.000000000   0.500000000   0.500000000
       0.500000000   0.000000000   0.500000000
       0.500000000   0.500000000   0.000000000
ATOMIC_SPECIES
  Si  28.086  Si_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS crystal
  Si  -0.125000000  -0.125000000  -0.125000000
  Si   0.125000000   0.125000000   0.125000000
K_POINTS automatic
 3 3 3 0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Thanks in advance for the help.
Jacopo Simoni, Lawrence Berkeley Natl. Lab, Berkeley, California, US
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