# Crystalline alpha-quartz. # GW calculations with istwfk /= 1 and NC pseudopotentials with multiple projectors. ndtset 3 #istwfk *1 ecut 12 #35 ecutwfn 12 #35 ecutsigx 12 #35 # DATASET 1 : WFK calculation nband1 55 # number of (occ and empty) bands to be computed nbdbuf1 5 tolwfr1 1.0d-12 # DATASET 2: screening calculation optdriver2 3 getwfk2 -1 ecuteps2 1.1 nband2 50 #inclvkb2 0 inclvkb2 2 # TODO # DATASET 3: sigma calculation optdriver3 4 symsigma3 1 getwfk3 -2 getscr3 -1 nband3 50 nkptgw3 2 kptgw3 0.0 0.0 0.0 0.5 0.0 0.0 bdgw3 24 25 24 25 #################### COMMON PART ######################### 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 npsp 2 znucl 14 8 ntypat 2 # Definition of the atoms natom 9 typat 3*1 6*2 # Experimental parameters (Wyckoff pag 312) # u(Si)= 0.465 # x= 0.415 ; y= 0.272 ; z= 0.120 acell 2*4.91304 5.40463 Angstrom xred 0.465 0.000 0.000 #Si 0.000 0.465 2/3 #Si -0.465 -0.465 1/3 #Si 0.415 0.272 0.120 #O -0.143 -0.415 0.4533333333333333 #O -0.272 0.143 0.7866666666666666 #O 0.143 -0.272 -0.120 #O 0.272 0.415 0.5466666666666666 #O -0.415 -0.143 0.2133333333333333 #O rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00 5.0000000000e-01 8.6602540378e-01 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 pp_dirpath "$ABI_PSPDIR" pseudos "Si-GGA.psp8, O-GGA.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t40.out, tolnlines = 25, tolabs = 1.010e-03, tolrel = 6.000e-03, fld_options = -medium #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, psp8, GW #%% description = #%% Crystalline alpha-quartz #%% GW calculations with istwfk /= 1 and NC pseudopotentials with multiple projectors. #%%