# Crystalline InAs # 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) inclvkb 0 ndtset 4 ngkpt 2 2 2 # Density of k points used for the automatic tests of the tutorial #ngkpt 4 4 4 # Density of k points needed for a converged calculation nshiftk 4 shiftk 0.0 0.0 0.0 # This grid contains the Gamma point, which is the point at which 0.0 0.5 0.5 # we will compute the (direct) band gap. There are 19 k points 0.5 0.0 0.5 # in the irreducible Brillouin zone, if ngkpt 4 4 4 is used. 0.5 0.5 0.0 istwfk *1 # For the GW computations, do not take advantage of the # specificities of k points to reduce the number of components of the # wavefunction. tolwfr 1.0d-10 #*************@@@@@@@@@@@@@@@@@@@@@@@@@%%%%%%%%%%%%%%%%%%%%% # Dataset1: usual self-consistent ground-state calculation #*************@@@@@@@@@@@@@@@@@@@@@@@@@%%%%%%%%%%%%%%%%%%%% # Definition of the k-point grid shiftk1 0.5 0.5 0.5 # This grid is the most economical, but does not contain the Gamma point. 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 istwfk1 *0 # For the ground state, let the code use the time-reversal symmetry tolvrs1 1e-10 #@@@@@@@@@@@@@@@@@$$$$$$$$$$$$$$$%%%%%%%%%%%%%%^^^^^^^^^^^^^******************** # Dataset2: calculation of WFK file #@@@@@@@@@@@@@@@@$$$$$$$$$$$$$$$$$$$$$$$$%%%%%%%%^^^^^^^^^^^******************* # Definition of k-points iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 450 #============================ #nband2 105 #============================ nbdbuf2 5 #&&&&&&&&&&&@@@@@@@@@@##########$$$$$$$$$********+++++++++^^^^#@$% # Dataset3: Calculation of the screening (epsilon^-1 matrix) #$$$$&&&&&&&&&&&&***********@@@@@@@@@$$$$$$$$$&*((((()))))))))++++ optdriver3 3 # Screening calculation getwfk3 -1 # Obtain WFK file from previous dataset nband3 200 # Bands to be used in the screening calculation ecutwfn3 18 # Planewaves to be used to represent the wavefunctions ecuteps3 22 # Dimension of the screening matrix #============================ #nband3 25 #ecutwfn3 3.6 # Planewaves to be used to represent the wavefunctions #ecuteps3 6.0 # Dimension of the screening matrix #============================ ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening #&&&&&&&&&&&@@@@@@@@@@##########$$$$$$$$$********+++++++++^^^^#@$% # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections) #&&&&&&&&&&&@@@@@@@@@@##########$$$$$$$$$********+++++++++^^^^#@$% optdriver4 4 # Self-Energy calculation getwfk4 -2 # Obtain WFK file from dataset 1 getscr4 -1 # Obtain SCR file from previous dataset nband4 400 # Bands to be used in the Self-Energy calculation ecutwfn4 20 # Planewaves to be used to represent the wavefunctions ecutsigx4 22 # Dimension of the G sum in Sigma_x #================================ #nband4 100 #ecutwfn4 5.0 # Planewaves to be used to represent the wavefunctions #ecutsigx4 6.0 # Dimension of the G sum in Sigma_x #================================ nkptgw4 1 # number of k-point where to calculate the GW correction kptgw4 # k-points 0.000 0.000 0.000 # (Gamma) bdgw4 14 15 # calculate GW corrections for bands from 4 to 5 ########@@@@@@@@@@@%%%%%%%%%%%%^^^^^^^^^^^^^&&&&&&&&&&&&&&&************************ ########@@@@@@@@@@@%%%%%%%%%%%%^^^^^^^^^^^^^&&&&&&&&&&&&&&&************************ # Definition of the unit cell: fcc acell 3*9.0 # 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 2 # There is only one type of atom znucl 49 33 # 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 2 # 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 45.0 ecutsm 0.5 #============================ #ecut 8.0 #============================ # Definition of the SCF procedure nstep 1000 # Maximal number of SCF cycles