# Crystalline silicon # Calculation of the GW correction to the direct band gap in Gamma # Dataset 1: ground state calculation # Dataset 2: calculation of the WFK file # Dataset 3: calculation of the screening (epsilon^-1 matrix for W) # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections) ndtset 4 gwpara 1 ngkpt 4 4 4 # Density of k points # Dataset1: usual self-consistent ground-state calculation # Definition of the k-point grid nkpt1 10 nshiftk1 4 shiftk1 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 # Print out density # Common to all GW calculations. nkpt 19 # A set of 19 k-points containing Gamma nshiftk 4 shiftk 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk *1 # Option needed for Gamma # Dataset2: calculation of WFK file # Definition of k-points iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 17 nbdbuf2 5 # Dataset3: Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation getwfk3 -1 # Obtain WFK file from previous dataset nband3 12 # Bands to be used in the screening calculation ecutwfn3 4.5 # Planewaves to be used to represent the wavefunctions ecuteps3 3.0 # Dimension of the screening matrix ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening inclvkb 0 # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections) optdriver4 4 # Self-Energy calculation getwfk4 -2 # Obtain WFK file from dataset 1 getscr4 -1 # Obtain SCR file from previous dataset nband4 12 # Bands to be used in the Self-Energy calculation ecutwfn4 4.5 # Planewaves to be used to represent the wavefunctions ecutsigx4 2.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by ecuteps) nkptgw4 1 # number of k-point where to calculate the GW correction kptgw4 # k-points 0.000 0.000 0.000 # (Gamma) bdgw4 4 5 # calculate GW corrections for bands from 4 to 5 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Definition of the unit cell: fcc acell 3*5.43 angstrom # This is equivalent to 10.217 10.217 10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # 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 # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 4.5 # Maximal kinetic energy cut-off, in Hartree # Definition of the SCF procedure nstep 100 # Maximal number of SCF cycles 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. tolwfr 1.0d-10 nsym 0 paral_kgb 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1,2,4,10 #%% max_nprocs = 10 #%% [NCPU_1] #%% files_to_test = t71_MPI1.abo, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1 #%% [NCPU_2] #%% files_to_test = t71_MPI2.abo, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1 #%% [NCPU_4] #%% files_to_test = t71_MPI4.abo, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1 #%% [NCPU_10] #%% files_to_test = t71_MPI10.abo, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1 #%% [extra_info] #%% keywords = NC, GW #%% authors = R. Shaltaf #%% description = Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over k points. #%%