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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
