# Crystalline silicon # Calculation of the GW corrections # Dataset 1: ground state calculation to get the density # Dataset 2: NSCF run to produce the WFK file for 10 k-points in IBZ # Dataset 3: calculation of the screening (epsilon^-1 matrix for W) # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections) ndtset 4 ############ # Dataset 1 ############ # SCF-GS run nband1 6 tolvrs1 1.0e-10 ############ # Dataset 2 ############ # Definition of parameters for the calculation of the WFK file nband2 40 # Number of (occ and empty) bands to be computed nbdbuf2 5 iscf2 -2 getden2 -1 tolwfr2 1.0d-18 # Will stop when this tolerance is achieved ############ # Dataset 3 ############ # Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation getwfk3 -1 # Obtain WFK file from previous dataset nband3 17 # Bands to be used in the screening calculation ecuteps3 3.6 # Cut-off energy of the planewave set to represent the dielectric matrix. # It is important to adjust this parameter. ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening ############ # Dataset 4 ############ # 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 30 # Bands to be used in the Self-Energy calculation ecutsigx4 8.0 # 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 in reduced coordinates 0.000 0.000 0.000 bdgw4 4 5 # calculate GW corrections for bands from 4 to 5 # Data common to the three different datasets # Definition of the unit cell: fcc acell 3*10.217 # 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 k-point grid ngkpt 2 2 2 nshiftk 4 shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk *1 # This is mandatory in all the GW steps. # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree # Definition of the SCF procedure nstep 20 # Maximal number of SCF cycles #toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy 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 "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tgw1_1.out, tolnlines= 10, tolabs= 0.03, tolrel= 1.500e-01 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = GW #%% description = #%% Crystalline silicon #%% Calculation of the GW corrections #%% Dataset 1: ground state calculation and calculation of the WFK file for 10 k-points in IBZ #%% Dataset 2: calculation of the screening (epsilon^-1 matrix for W) #%% Dataset 3: calculation of the Self-Energy matrix elements (GW corrections) #%%