# Crystalline aluminum : perform the GW calculation # at the bottom of the valence band # Obtain the corresponding spectral function #Parameters for the GW calculation optdriver 4 gwcalctyp 2 symsigma 0 nband 30 ecutsigx 8.0 nfreqsp 200 freqspmax 2. nkptgw 1 kptgw 0.000000 0.000000 0.000000 bdgw 1 1 #Definition of occupation numbers occopt 3 tsmear 0.05 #Definition of the unit cell acell 3*7.652 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 znucl 13 #Definition of the atoms natom 1 typat 1 xred 0.0 0.0 0.0 #Definition of the planewave basis set ecut 8.0 #Definition of the k-point grid ngkpt 4 4 4 nshiftk 1 shiftk 0. 0. 0. istwfk *1 prtvol 5 enunit 1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_nc_sr_04_pbe_standard_psp8/Al.psp8" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = tgw2_1.abi, tgw2_2.abi, tgw2_3.abi, tgw2_4.abi #%% [files] #%% files_to_test = #%% tgw2_4.abo, tolnlines= 2, tolabs= 1.1e-03, tolrel= 3.0e-02 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% Crystalline aluminum : perform the GW calculation #%% at the bottom of the valence band #%% Obtain the corresponding spectral function #%%