# TiO2 # GW calculations test PPM-HL: other schemes to treat invalid frequencies. ndtset 3 #istwfk *1 ecut 10 ecutwfn 10 ecutsigx 10 nband 40 # number of (occ and empty) bands to be computed # DATASET 1 : WFK calculation tolwfr1 1.0d-12 # DATASET 2: screening calculation optdriver2 3 getwfk2 -1 ecuteps2 1.1 nband2 40 inclvkb2 0 # DATASET 3: sigma calculation optdriver3 4 symsigma3 1 getwfk3 -2 getscr3 -1 #################### COMMON PART ######################### ppmodel 2 gw_invalid_freq 2 nkptgw 1 kptgw 0.0 0.0 0.0 bdgw 24 25 nstep 20 diemac 4.0 tolvrs 1d-10 # Definition of the k-point grid occopt 1 # Semiconductor ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 # Gamma-centered because we want k = G0/2 # Definition of the atom types znucl 22 8 ntypat 2 typat 2*1 4*2 natom 6 acell 3*8.68 rprim 1. 0. 0. 0. 1. 0. 0. 0. 1. xred 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.303779258 0.303779258 0.000000000 0.696220742 0.696220742 0.000000000 0.803779258 0.196220742 0.500000000 0.196220742 0.803779258 0.500000000 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter" pseudos "22ti.12.hgh, 8o.6.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t41.abo, tolnlines = 1, tolabs = 1.010e-03, tolrel = 4.000e-05, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = T. Rangel #%% keywords = GW #%% description = #%% TiO2 #%% GW calculations with PPM-HL treating invalid frequencies in different ways. #%%