# Isolated H chain: GW calculation with cutoff in the Coulomb interaction. ndtset 5 gwpara 2 # Dataset 1: WFK generation nband1 20 tolwfr1 1.0d-6 # Dataset 2: screening calculation optdriver2 3 getwfk2 -1 ecutwfn2 6.0 ecuteps2 3.0 nband2 20 gw_nqlwl2 1 gw_qlwl2 0.0 0.0 0.00001 # Small q point used for the optical limit of heads and wings inclvkb2 2 prtsuscep2 1 # _SUSC file will be produced # Dataset 3: Sigma calculation with "true" Coulomb interaction. optdriver3 4 getwfk3 1 nband3 20 getscr3 2 # SCR file is always obtained using the "true" Coulomb interaction. ecutwfn3 6.0 ecutsigx3 3.0 gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Dataset 4: Sigma calculation with a cutoff in Vcoul (Beigi's method) optdriver4 4 getwfk4 1 nband4 20 getsuscep4 2 # Get SUSC file from dataset 2, new screening is calculated with the modified Coulombian gw_icutcoul4 1 # Cylindrical cutoff vcutgeo4 0.0 0.0 1.0 # Beigi's method (infinite cylinder along z, cutoff region in the x-y plane is given by acell, rcut is not needed. ecutwfn4 6.0 ecutsigx4 3.0 # Sigma calculation with cutoff (Rozzi's method) optdriver5 4 getwfk5 1 nband5 20 getsuscep5 2 # Get SUSC file from dataset 2, screening is calculated with the modified Coulombian gw_icutcoul5 1 # Cylindrical cutoff vcutgeo5 0.0 0.0 -4.0 # Rozzi's method (cylinder of finite extent along z (8 in lattice units) and radius rcut. rcut5 5.0 # Radius of the cylinder, in Bohr. ecutwfn5 6.0 ecutsigx5 3.0 # The following GW variable are meaningful only during the sigma run. nkptgw 1 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 #0.00000000E+00 0.00000000E+00 1.25000000E-01 #0.00000000E+00 0.00000000E+00 2.50000000E-01 #0.00000000E+00 0.00000000E+00 3.75000000E-01 #0.00000000E+00 0.00000000E+00 5.00000000E-01 bdgw 1 2 #1 2 #1 2 #1 2 ################################## #Variables common to all datasets. ################################## acell 2*10.0 4.5 rprim 1 0 0 0 1 0 0 0 1 natom 2 ntypat 1 typat 1 1 xcart 0.000 0.000 0.000 0.000 0.000 2.000 znucl 2*1 kptopt 1 ngkpt 1 1 8 nshiftk 1 shiftk 0.0 0.0 0.0 istwfk *1 occopt 1 ecut 6.0 nstep 50 enunit 2 pp_dirpath "$ABI_PSPDIR" pseudos "01h_WC.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.abo, tolnlines = 10, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium #%% [paral_info] #%% max_nprocs = 5 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = GW #%% description = #%% Isolated H chain: GW calculation with cylindrical cutoff in the Coulomb interaction in order to #%% speed up the convergence wrt the size of the super cell. The following variables are tested #%% gw_icutcoul=1, rcut, vcutgeo, gw_nqlwl and gw_qlwl. #%%