ndtset 2 ################### # Set 1: GS # ################### #Definition of the k-point grids kptopt1 4 # Option for the automatic generation of k points, taking # into account the symmetry nshiftk1 1 shiftk1 0.0 0.0 0.0 # These shifts will be the same for all grids ngkpt1 9 9 9 # Definition of the different grids prtden1 1 # print the density for use by dataset 2 toldfe1 1.0d-6 #getwfk -1 # This is to speed up the calculation, by restarting # from previous wavefunctions, transferred from the old # to the new k-points. ######################### # Date set 2: BS # ######################### iscf2 -2 getden2 -1 kptopt2 -5 nband2 250 ndivsm2 10 kptbounds2 -2/3 -1/3 0.0 # -K point 0.0 0.0 0.0 # Gamma point 2/3 1/3 0.0 # K point 1/2 0.0 0.0 # M point 0.0 0.0 0.0 # Gamma point -1/2 0.0 0.0 # -M point tolwfr2 1.0d-12 enunit2 1 #Definition of the unit cell spgroup 194 acell 6.32 6.32 12.32 angstrom angdeg 90.0 90.0 120.0 # Spin orbit coupling #pawspnorb 1 #prtprocar 2 #prtdos 3 #Definition of the atom types ntypat 2 # There is only one type of atom znucl 42 16 # 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 24 # There are two atoms natrd 24 typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 xred 0.333333224 0.166666627 0.750000000 0.333333224 0.666666627 0.750000000 0.833333254 0.166666627 0.750000000 0.833333254 0.666666627 0.750000000 0.166666716 0.333333433 0.250000000 0.166666716 0.833333433 0.250000000 0.666666746 0.333333433 0.250000000 0.666666746 0.833333433 0.250000000 0.333333403 0.166666627 0.123063035 0.333333403 0.666666627 0.123063035 0.833333373 0.166666627 0.123063035 0.833333373 0.666666627 0.123063035 0.166666627 0.333333254 0.876937032 0.166666597 0.833333254 0.876937032 0.666666627 0.333333254 0.876937032 0.666666627 0.833333254 0.876937032 0.166666627 0.333333254 0.623063028 0.166666597 0.833333254 0.623063028 0.666666627 0.333333254 0.623063028 0.666666627 0.833333254 0.623063028 0.333333403 0.166666627 0.376937002 0.333333403 0.666666627 0.376937002 0.833333373 0.166666627 0.376937002 0.833333373 0.666666627 0.376937002 #Definition of the planewave basis set ecut 10.0 # Maximal kinetic energy cut-off, in Hartree pawecutdg 15.0 pawovlp 5 #overlap percentage #Definition of the SCF procedure nstep 999 # Maximal number of SCF cycles #toldfe1 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) # This value is way too large for most realistic studies of materials diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. pp_dirpath "$ABI_PSPDIR" pseudos "Mo.GGA_PBE-JTH.xml,S.GGA_PBE-JTH.xml" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tbase3_3.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Crystalline silicon : computation of the total energy #%% Convergence with respect to the number of k points. #%%