# 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 120 tolvrs1 1.0e-10 tolsym 1.0e-8 ############ # Dataset 2 ############ # Definition of parameters for the calculation of the WFK file nband2 240 # Number of (occ and empty) bands to be computed nbdbuf2 20 # Do not apply the convergence criterium to the last 20 bands (faster) iscf2 -2 getden2 -1 tolwfr2 1.0d-12 # 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 150 # 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 200 # Bands to be used in the Self-Energy calculation ecutsigx4 8.0 # Dimension of the G sum in Sigma_x. # ecutsigx = ecut is usually a wise choice # (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 86 90 # calculate GW corrections for bands from 4 to 5 # Data common to the three different datasets # Definition of the unit cell: fcc natom 20 ntypat 3 typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 znucl 55 50 53 xred 0.0046830000 0.0233330000 0.7500000000 0.5046830000 0.4766670000 0.7500000000 0.9953170000 0.9766670000 0.2500000000 0.4953170000 0.5233330000 0.2500000000 0.5000000000 0.0000000000 0.0000000000 0.0000000000 0.5000000000 0.5000000000 0.0000000000 0.5000000000 0.0000000000 0.5000000000 0.0000000000 0.5000000000 0.7030980000 0.7036720000 0.9924360000 0.2969020000 0.2963280000 0.4924360000 0.7030980000 0.7036720000 0.5075640000 0.2969020000 0.2963280000 0.0075640000 0.5026480000 0.9800180000 0.2500000000 0.2030980000 0.7963280000 0.5075640000 0.9973520000 0.4800180000 0.7500000000 0.7969020000 0.2036720000 0.4924360000 0.7969020000 0.2036720000 0.0075640000 0.4973520000 0.0199820000 0.7500000000 0.0026480000 0.5199820000 0.2500000000 0.2030980000 0.7963280000 0.9924360000 acell 1.0 1.0 1.0 rprim 16.5033013895 0.0000000000 0.0000000000 0.0000000000 16.7660470202 0.0000000000 0.0000000000 0.0000000000 23.9297568737 # Definition of the k-point grid ngkpt 6 6 4 nshiftk 1 shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids istwfk *1 # This is mandatory in all the GW steps. # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 45 # Maximal kinetic energy cut-off, in Hartree # Definition of the SCF procedure nstep 20 # 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. pp_dirpath "$ABI_PSPDIR" pseudos "Perovskites/Cs.GGA_PBE-JTH.xml, Perovskites/Sn.GGA_PBE-JTH.xml, Perovskites/I.GGA_PBE-JTH.xml" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tgw1_1.abo, tolnlines= 10, tolabs= 0.03, tolrel= 1.500e-01 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = V. Olevano, F. Bruneval, M. Giantomassi #%% keywords = GW #%% description = #%% 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) #%%