# Crystalline silicon # Calculation of the GW corrections with Spectral method for chi0 and analytic continuation for Sigma # Dataset 1: ground state calculation and of the kss file for 16 k-points in IBZ. # Dataset 2: calculation of the screening so to obtain the RPA correlation energy # Dataset 3: calculation of the screening so to obtain the RPA correlation energy with numerical integration # Dataset 3: calculation of the screening so to obtain the RPA correlation energy with extrapolar trick # Dataset 4: calculation of the screening so to obtain the RPA correlation energy with extrapolar trick and with a long-range only Coulomb interaction ndtset 5 gwpara 2 fftgw 31 # Use the densest FFT mesh for oscillator (compatible with symmetries) symchi 0 # The default (symchi 0) is much better # Parameters for the calculation of the KSS file nband1 35 nbdbuf1 5 # Calculation of the screening and of the RPA correlation energy optdriver2 3 # Screening calculation gwrpacorr2 1 # calculation of the RPA correlation energy with exact integration over the coupling constant gwcalctyp2 1 # Gauss-Legendre frequency mesh on the imaginary axis nfreqim2 6 # No. of points along the imaginary axis for chi0 getwfk2 1 # Obtain the KSS file from previous dataset awtr2 1 # Take advantage of time reversal symmetry to halve CPU time. nband2 30 # Bands to be used in the chi0 calculation ecuteps2 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix inclvkb2 0 # Do not include [Vnl, r] for q-->0 # Calculation of the screening and of the RPA correlation energy optdriver3 3 # Screening calculation gwrpacorr3 8 # calculation of the RPA correlation energy with numerical integration over the coupling constant # using 8 Gauss-Legendre points gwcalctyp3 1 # Gauss-Legendre frequency mesh on the imaginary axis nfreqim3 6 # No. of points along the imaginary axis for chi0 getwfk3 1 # Obtain the KSS file from previous dataset awtr3 1 # Take advantage of time reversal symmetry to halve CPU time. nband3 30 # Bands to be used in the chi0 calculation ecuteps3 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix inclvkb3 0 # Calculation of the screening and of the RPA correlation energy optdriver4 3 # Screening calculation gwrpacorr4 1 # calculation of the RPA correlation energy with exact integration over the coupling constant gwcalctyp4 1 # Gauss-Legendre frequency mesh on the imaginary axis nfreqim4 6 # No. of points along the imaginary axis for chi0 getwfk4 1 # Obtain the KSS file from previous dataset awtr4 1 # Take advantage of time reversal symmetry to halve CPU time. nband4 30 # Bands to be used in the chi0 calculation ecuteps4 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix inclvkb4 0 gwcomp4 1 # Extrapolar trick to accelerate convergence vs. empty bands gwencomp4 1.00 # Calculation of the screening and of the RPA correlation energy optdriver5 3 # Screening calculation gwrpacorr5 1 # calculation of the RPA correlation energy with exact integration over the coupling constant gwcalctyp5 1 # Gauss-Legendre frequency mesh on the imaginary axis nfreqim5 6 # No. of points along the imaginary axis for chi0 getwfk5 1 # Obtain the KSS file from previous dataset awtr5 1 # Take advantage of time reversal symmetry to halve CPU time. nband5 30 # Bands to be used in the chi0 calculation ecuteps5 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix inclvkb5 0 gwcomp5 1 # Extrapolar trick to accelerate convergence vs. empty bands gwencomp5 1.00 gw_icutcoul5 4 # long-range only electron-electron interaction rcut5 1.00 ############################################### # Data common to the 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 kptopt 1 # Option for the automatic generation of k points, ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 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 ecutwfn 8.0 # Definition of the SCF procedure nstep 50 # Maximal number of SCF cycles tolwfr 1.0d-10 # 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 = #%% t19.abo, tolnlines = 18, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% RPA correlation energy calculation in Si: #%% using exact or numerical integration over the coupling constant, using extrapolar trick or not, #%% using the full or long-range only Coulomb interaction #%% topics = RPACorrEn #%%