# Crystalline silicon : computation of the total energy using Fock functional, # without an auxiliary XC functional for the SCF cycle, # and some over relaxation in a simple mixing scheme. # Norm-conserving nstep 40 # Maximal number of SCF cycles fockoptmix 201 nnsclohf2 4 ixc2 40 # Calculation with Hartree-Fock functional wfmix 1.5 # Apparently, this value is quite optimal in this case. iscf 7 diemac 1.0 diemix 1.0 ndtset 2 # Two datasets : 1) LDA 2) HF #Definition of the unit cell acell 3*10.217 # Data from PRB 48, 5058 rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors 0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.5 0.5 0.0 # that is, the default. #Definition of the atom types ntypat 1 # There is only one type of atom znucl 14 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. 1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2. # Note the use of fractions (remember the limited # interpreter capabilities of ABINIT) #Definition of the planewave basis set ecut 6.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 3 3 3 # This is a 2x2x2 grid based on the primitive vectors nshiftk 1 # of the reciprocal space shiftk 0.0 0.0 0.0 #Definition of the SCF procedure tolwfr1 1.0d-18 toldfe2 1.0d-12 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) #Definition of the Hartree-Fock calculation getwfk2 -1 # Start from previous LDA wavefunctions to ease convergence #Additional (and facultative) variables for Hartree-Fock nkpthf2 27 # number of k-point in the full-BZ nbandhf2 4 # number of occupied states # MG These variables are needed to run the test in parallel (bug or feature?) #np_spkpt2 2 # Number of processors for k-point parallelization #nphf2 2 # Number of processors for occupied states parallelization # The calculation thus requires np_spkpt*nphf processors. pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/14si.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t69.abo, tolnlines=0, tolabs=0.0, tolrel=0.0 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = X. Gonze #%% keywords = HF, PBE0 #%% description = Test of Fock in sequential case, with simple mixing and NC psps #%% topics = Hybrids #%%