<div dir="ltr"><div>Hello, I need to run a Hartree Fock calculation on silicon.</div><div>I looked at few previous posts describing how to run HF in QE, and I understood that you should set </div><div><br></div><div>exx_fraction = 1</div><div><br></div><div>However, without setting also input_dft it does not seem to perform EXX calculation.</div><div>I am using the following input file. Does this correspond to Hartree Fock calculation ?</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div>&control<br>   prefix = 'si'<br>   calculation = 'scf'<br>   restart_mode = 'from_scratch'<br>   tstress = .false.<br>   tprnfor = .false.<br>   pseudo_dir = '/home/jacopo/Documents/q-e-qe-6.5/pseudo'<br>   outdir = './'<br>/<br>&system<br>   ibrav = 0<br>   celldm(1) = 10.2612<br>   nat = 2<br>   ntyp = 1<br>   nbnd = 10<br>   ecutwfc = 25.0<br>   occupations = 'fixed'<br>   exx_fraction = 1<br>   input_dft = 'HF+noc'<br>/<br>&electrons<br>   electron_maxstep = 100<br>   conv_thr = 1.0d-10<br>   mixing_mode = 'plain'<br>   mixing_beta = 0.7<br>   mixing_ndim = 8<br>   diagonalization = 'david'<br>   diago_david_ndim = 4<br>   diago_full_acc = .true.<br>   startingwfc = 'random'<br>/<br>CELL_PARAMETERS alat<br>       0.000000000   0.500000000   0.500000000<br>       0.500000000   0.000000000   0.500000000<br>       0.500000000   0.500000000   0.000000000<br>ATOMIC_SPECIES<br>  Si  28.086  Si_ONCV_PBE-1.2.upf<br>ATOMIC_POSITIONS crystal<br>  Si  -0.125000000  -0.125000000  -0.125000000<br>  Si   0.125000000   0.125000000   0.125000000<br>K_POINTS automatic<br> 3 3 3 0 0 0</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Thanks in advance for the help.</div><div>Jacopo Simoni, Lawrence Berkeley Natl. Lab, Berkeley, California, US<br></div></div>