# Crystalline silicon : computation of the total energy using PBE0 functional # Norm-conserving. Check forces and stresses. ndtset 3 # First LDA, then PBE0 from LibXC, then native ABINIT PBE0 #Definition of the unit cell acell 3*10.217 # Data from PRB 48, 5058 rprim 0.0 0.5 0.5 # In lessons 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 nstep 14 # Maximal number of SCF cycles tolwfr1 1.0d-18 toldfe2 1.0d-7 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) toldfe3 1.0d-7 diemac 12.0 #Definition of the Hartree-Fock calculation ixc2 -406 # Calculation with PBE0 functional ixc3 41 # Calculation with PBE0 functional getwfk -1 # Start from previous wavefunctions to ease convergence #Additional (and facultative) variables for Hartree-Fock nkpthf 27 # number of k-point in the full-BZ nbandhf 4 # number of occupied states ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t51.out, tolnlines=3, tolabs=1.000e-08, tolrel=5.000e-04 #%% psp_files= 14si.pspgth #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = X. Gonze, C. Martins #%% keywords = HF, PBE0, FAILS_IFMPI #%% description = Test of PBE0 in sequential case, norm conserving, from LibXC #%%