# Test for advanced contour deformation options. # Input file for GW calculation ndtset 10 # Total number of datasets symsigma 0 #jdtset 1 2 3 4 5 6 7 8 9 10 # Specification of datasets # List of datasets # DS1 : Density file # DS2 : Shifted wavefunctions # DS3 : Unshifted wavefunctions # DS4 : Calculation of the screening (inzgrid) # DS5 : Calculation of the screening (default w freqim_alpha) # DS6,7,8,9i,10 : Calculation of the self-energy # at Gamma for several different CD methods #=========================================== # THE INPUT VARIABLES IN THIS SECTION ARE # THE SAME FOR ALL DATASETS #=========================================== enunit 0 # Units only in Hartrees #Definition of the unit cell acell 3*10.18 # This is equivalent to 10.18 10.18 10.18 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 1 # There are two type of atom znucl 14 # Si (Silicon) #Definition of the atoms natom 2 # There are four atoms in total (2xZnO) typat 1 1 xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom -1/8 -1/8 -1/8 1/8 1/8 1/8 #Definition of the planewave basis set ecut 6.0 Ha # Maximal kinetic energy cut-off, in Hartree ecutsm 0.5 # Introduce a smooth cutoff within # an 0.5 Ha region optforces 0 # Do not calculate forces #------ BEGIN DATASETS -------- #------------------------------------------------------- # DATASET 1: CALCULATION OF THE DENSITY FILE #------------------------------------------------------- prtden1 1 # Output the density nband1 10 # Specify slightly more than the occupied bands # to help convergence nbdbuf1 2 # Don't worry about the precise convergence of # the last three bands # Definition of the k-point grid # In the calculation of the density, this is shifted kptopt1 1 # Option for the automatic generation of k # points, taking into account the symmetry kptrlatt1 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk1 1 # Number of shifts of k-point grid shiftk1 0.5 0.5 0.5 # Shift of k-point grid # If you want info on k-point grids, turn these on and # the above four keywords off, then run just dataset 1 #prtkpt1 1 #kptrlen1 80. #Definition of the SCF procedure nstep1 10 # Maximal number of SCF cycles tolvrs1 1.0d-16 # Stopping criterion on residual of potential diemac1 12.0 # Preconditioning of SCF cycle #-------------------------------------------------- #-------------------------------------------------- # DATASET 2: CALCULATION OF WAVEFUNCTIONS (shifted k grid) #-------------------------------------------------- nband2 22 # Number of bands to be computed nbdbuf2 2 # Buffer of a extra states for convergence iscf2 -2 # Read the density and only calculate wavefunctions # i.e. the density is frozen getden2 1 # Use the previously calculated _DEN file # dataset 1 #getwfk2 2 # Uncomment this if you want to restart # from a previous wfk calculation istwfk2 *1 # Do not use symmetry in wfk storage # Definition of the k-point grid kptopt2 1 # Option for the automatic generation of k # points, taking into account the symmetry kptrlatt2 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk2 1 # Number of shifts of k-point grid shiftk2 0.5 0.5 0.5 # Set shift #Definition of the SCF procedure nstep2 20 # Maximal number of SCF or non-SCF cycles tolwfr2 1.0d-21 # For response function calculations # the wavefunctions need to be highly # converged. (10^-21-10^-23) #-------------------------------------------------- #-------------------------------------------------- # DATASET 3: CALCULATION OF WAVEFUNCTIONS (unshifted k grid) #-------------------------------------------------- nband3 22 # Number of bands to be computed nbdbuf3 2 # Buffer of a extra states for convergence iscf3 -2 # Read the density and only calculate wavefunctions # i.e. the density is frozen getden3 1 # Use the previously calculated _DEN file # dataset 1 #getwfk2 2 # Uncomment this if you want to restart # from a previous wfk calculation istwfk3 *1 # Do not use symmetry in wfk storage # Definition of the k-point grid kptopt3 1 # Option for the automatic generation of k # points, taking into account the symmetry kptrlatt3 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk3 1 # Number of shifts of k-point grid shiftk3 0.0 0.0 0.0 # Set shift #Definition of the SCF procedure nstep3 20 # Maximal number of SCF or non-SCF cycles tolwfr3 1.0d-21 # For response function calculations # the wavefunctions need to be highly # converged. (10^-21-10^-23) #-------------------------------------------------- #-------------------------------------------------- # DATASET 4: CALCULATION OF THE SCREENING (inzgid test) #-------------------------------------------------- optdriver4 3 # Do a standard (one-shot) screening calculation gwcalctyp4 2 # Do Contour Deformation integration gwpara4 2 # Use parallellism over bands nband4 20 # Number of bands to be read in from _KSS # A screening calculation parallelises over the # number of unoccupied bands, so 96-6=90 in this case # Good combinations of processors: # 2 proc: 90/2 = 45 each # 3 proc: 90/3 = 30 each # 5 proc: 90/5 = 18 each, etc... istwfk4 *1 # No symmetry in wfk storage getwfk4 2 # Get KSS file from dataset 2 (SHIFTED k-grid) ecuteps4 1.5 Ha # Cut-off energy of plane waves set to represent # the screening matrix (usually much less than for # the wavefunctions) This is the most expensive # parameter since the time scales as the cube of this ecutwfn4 6. # Cut off for the wavefunctions used in the screening # (usually same as ecut, but you can test lowering it) inclvkb4 2 # Fast and accurate calculation of certain matrix elements awtr4 1 # Use time-reversal symmetry symchi4 1 # Use crystal symmetries in calc. of Chi kptrlatt4 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk4 1 # Number of shifts of k-point grid shiftk4 0.5 0.5 0.5 # Set shift gwmem4 11 # Set to 00 for memory-saving in screening calc. # Frequency treatment (equidistant grid in real frequency, # The maximum frequency needs to be higher than the difference # between biggest included quasiparticle energy and the # highest transition energy gw_frqim_inzgrid4 1 # Use inverse-z grids gw_frqre_inzgrid4 1 # NOTE: This grid is activated here just # so that the input variable is tested # it is *NOT* efficient to use this along the # real axis for practical Contour Deformation # calculations. (See the documentation) nfreqre4 8 nfreqim4 8 ppmfrq4 26. eV # This overrides the default # plasma frequency and affects the grid # distribution (See the documentation) gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- #-------------------------------------------------- # DATASET 5: CALCULATION OF THE SCREENING (freqim_alpha test) #-------------------------------------------------- optdriver5 3 # Do a standard (one-shot) screening calculation gwcalctyp5 2 # Do Contour Deformation integration gwpara5 2 # Use parallellism over bands nband5 20 # Number of bands to be read in from _KSS # A screening calculation parallelises over the # number of unoccupied bands, so 96-6=90 in this case # Good combinations of processors: # 2 proc: 90/2 = 45 each # 3 proc: 90/3 = 30 each # 5 proc: 90/5 = 18 each, etc... istwfk5 *1 # No symmetry in wfk storage getwfk5 2 # Get KSS file from dataset 2 (SHIFTED k-grid) ecuteps5 1.5 Ha # Cut-off energy of plane waves set to represent # the screening matrix (usually much less than for # the wavefunctions) This is the most expensive # parameter since the time scales as the cube of this ecutwfn5 6. # Cut off for the wavefunctions used in the screening # (usually same as ecut, but you can test lowering it) inclvkb5 2 # Fast and accurate calculation of certain matrix elements awtr5 1 # Use time-reversal symmetry symchi5 1 # Use crystal symmetries in calc. of Chi kptrlatt5 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk5 1 # Number of shifts of k-point grid shiftk5 0.5 0.5 0.5 # Set shift gwmem5 11 # Set to 00 for memory-saving in screening calc. # Frequency treatment (equidistant grid in real frequency, # The maximum frequency needs to be higher than the difference # between biggest included quasiparticle energy and the # highest transition energy nfreqre5 8 nfreqim5 8 freqim_alpha5 6.0 ppmfrq5 26. eV # This overrides the default # plasma frequency and affects the grid # distribution (See the documentation) #-------------------------------------------------- #-------------------------------------------------- # DATASET 5: CALCULATION OF THE SELF-ENERGY (SIGMA) # CORRECTION AT GAMMA #-------------------------------------------------- optdriver6 4 # Do a sigma calculation gwcalctyp6 2 # Do Contour Deformation integration gwpara6 2 # Use parallellism over bands nband6 20 # The *full* number of bands is parallelised over the procs istwfk6 *1 # Wavefunction storage type one, for each # irreducible k-point getwfk6 3 # Get KSS file from dataset 3 (unshifted k-points) getscr6 5 # Read screening (_SCR) file from dataset 5 ecuteps6 1.5 Ha # This sets the cut-off energy for # the correlation part. Can max be what was # set in dataset 6 ecutwfn6 6. Ha # Cut-off energy of pw set to represent wfk ecutsigx6 6. Ha # Cut-off energy of pw sum in Sigma symsigma6 1 # Use crystal symmetries in calc. of Chi # k-point grid of wavefunctions kptrlatt6 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk6 1 # Number of shifts of k-point grid shiftk6 0.0 0.0 0.0 # Set zero shift # Definition of k-points to calc. for GW nkptgw6 1 # Number of k-points kptgw6 # List of k-points for GW correction 0.0 0.0 0.0 # Gamma point bdgw6 1 7 # start/stop bands gwmem6 11 # Set to 00 for memory-saving in sigma calc. gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- #-------------------------------------------------- # DATASET 7: CALCULATION OF THE SELF-ENERGY (SIGMA) # CORRECTION AT GAMMA (TRAPEZOID) #-------------------------------------------------- optdriver7 4 # Do a sigma calculation gwcalctyp7 2 # Do Contour Deformation integration cd_frqim_method7 2 # Use TRAPEZOID integration gwpara7 2 # Use parallellism over bands nband7 20 # The *full* number of bands is parallelised over the procs istwfk7 *1 # Wavefunction storage type one, for each # irreducible k-point getwfk7 3 # Get KSS file from dataset 3 (unshifted k-points) getscr7 4 # Read screening (_SCR) file from dataset 6 ecuteps7 1.5 Ha # This sets the cut-off energy for # the correlation part. Can max be what was # set in dataset 6 ecutwfn7 6. Ha # Cut-off energy of pw set to represent wfk ecutsigx7 6. Ha # Cut-off energy of pw sum in Sigma symsigma7 1 # Use crystal symmetries in calc. of Chi # k-point grid of wavefunctions kptrlatt7 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk7 1 # Number of shifts of k-point grid shiftk7 0.0 0.0 0.0 # Set zero shift # Definition of k-points to calc. for GW nkptgw7 1 # Number of k-points kptgw7 # List of k-points for GW correction 0.0 0.0 0.0 # Gamma point bdgw7 1 7 # start/stop bands gwmem7 11 # Set to 00 for memory-saving in sigma calc. ppmfrq7 26. eV gw_icutcoul7 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- #-------------------------------------------------- # DATASET 8: CALCULATION OF THE SELF-ENERGY (SIGMA) # CORRECTION AT GAMMA (NSPLINE) #-------------------------------------------------- optdriver8 4 # Do a sigma calculation gwcalctyp8 2 # Do Contour Deformation integration cd_frqim_method8 3 # Use NSPLINE integration gwpara8 2 # Use parallellism over bands nband8 20 # The *full* number of bands is parallelised over the procs istwfk8 *1 # Wavefunction storage type one, for each # irreducible k-point getwfk8 3 # Get KSS file from dataset 3 (unshifted k-points) getscr8 4 # Read screening (_SCR) file from dataset 4 ecuteps8 1.5 Ha # This sets the cut-off energy for # the correlation part. Can max be what was # set in dataset 6 ecutwfn8 6. Ha # Cut-off energy of pw set to represent wfk ecutsigx8 6. Ha # Cut-off energy of pw sum in Sigma symsigma8 1 # Use crystal symmetries in calc. of Chi # k-point grid of wavefunctions kptrlatt8 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk8 1 # Number of shifts of k-point grid shiftk8 0.0 0.0 0.0 # Set zero shift # Definition of k-points to calc. for GW nkptgw8 1 # Number of k-points kptgw8 # List of k-points for GW correction 0.0 0.0 0.0 # Gamma point bdgw8 1 7 # start/stop bands gwmem8 11 # Set to 00 for memory-saving in sigma calc. ppmfrq8 26. eV gw_icutcoul8 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- #-------------------------------------------------- # DATASET 9: CALCULATION OF THE SELF-ENERGY (SIGMA) # CORRECTION AT GAMMA #-------------------------------------------------- optdriver9 4 # Do a sigma calculation gwcalctyp9 2 # Do Contour Deformation integration cd_frqim_method9 4 # Use NSPLINE integration (level 2) gwpara9 2 # Use parallellism over bands nband9 20 # The *full* number of bands is parallelised over the procs istwfk9 *1 # Wavefunction storage type one, for each # irreducible k-point getwfk9 3 # Get KSS file from dataset 3 (unshifted k-points) getscr9 4 # Read screening (_SCR) file from dataset 6 ecuteps9 1.5 Ha # This sets the cut-off energy for # the correlation part. Can max be what was # set in dataset 6 ecutwfn9 6. Ha # Cut-off energy of pw set to represent wfk ecutsigx9 6. Ha # Cut-off energy of pw sum in Sigma symsigma9 1 # Use crystal symmetries in calc. of Chi # k-point grid of wavefunctions kptrlatt9 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk9 1 # Number of shifts of k-point grid shiftk9 0.0 0.0 0.0 # Set zero shift # Definition of k-points to calc. for GW nkptgw9 1 # Number of k-points kptgw9 # List of k-points for GW correction 0.0 0.0 0.0 # Gamma point bdgw9 1 7 # start/stop bands gwmem9 11 # Set to 00 for memory-saving in sigma calc. ppmfrq9 26. eV gw_icutcoul9 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- #-------------------------------------------------- # DATASET 10: CALCULATION OF THE SELF-ENERGY (SIGMA) # CORRECTION AT GAMMA #-------------------------------------------------- optdriver10 4 # Do a sigma calculation gwcalctyp10 2 # Do Contour Deformation integration cd_frqim_method10 5 # Use NSPLINE integration (level 3) gwpara10 2 # Use parallellism over bands nband10 20 # The *full* number of bands is parallelised over the procs istwfk10 *1 # Wavefunction storage type one, for each # irreducible k-point getwfk10 3 # Get KSS file from dataset 3 (unshifted k-points) getscr10 4 # Read screening (_SCR) file from dataset 4 ecuteps10 1.5 Ha # This sets the cut-off energy for # the correlation part. Can max be what was # set in dataset 6 ecutwfn10 6. Ha # Cut-off energy of pw set to represent wfk ecutsigx10 6. Ha # Cut-off energy of pw sum in Sigma symsigma10 1 # Use crystal symmetries in calc. of Chi # k-point grid of wavefunctions kptrlatt10 2 2 -2 #k-point lattice -2 2 -2 -2 2 2 nshiftk10 1 # Number of shifts of k-point grid shiftk10 0.0 0.0 0.0 # Set zero shift # Definition of k-points to calc. for GW nkptgw10 1 # Number of k-points kptgw10 # List of k-points for GW correction 0.0 0.0 0.0 # Gamma point bdgw10 1 7 # start/stop bands gwmem10 11 # Set to 00 for memory-saving in sigma calc. ppmfrq10 26. eV gw_icutcoul10 3 # old deprecated value of icutcoul, only used for legacy #-------------------------------------------------- pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t22.out, tolnlines = 600, tolabs = 1.1e-2, tolrel = 6.0e-2, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Stankovski #%% keywords = GW #%% description = #%% Test new integration method and grid options for the integral #%% along the imaginary axis in contour deformation calculations. #%%