# HF calculation with NC pseudopotentials, nspinor in [1, 2], no SOC ndtset 6 nband 16 so_psp *0 # No SOC by default nsppol 1 ecut 8 ecutsigx 8 tolwfr 1e-10 #kptopt 4 nshiftk 1 shiftk 0 0 0 ngkpt 4 4 4 # GW globals gwpara 2 symsigma 0 # Disable symmetrization in self-energy nkptgw 2 kptgw 0 0 0 0.5 0 0 ixc_sigma 40 ################# ### DATASET 1 ### ################# # spin-unpolarized GS nspinor1 1 nspden1 1 nband1 8 ################# ### DATASET 2 ### ################# # non-collinear non-magnetic GS. # Init wfs from previous WFK file. getwfk2 1 nspinor2 2 nspden2 1 nband2 16 ################# ### DATASET 3 ### ################# # non-collinear GS (activate SOC allow for magnetic solution although Si is not) # Init wfs from previous WFK file. getwfk3 2 nspinor3 2 nspden3 4 nband3 16 so_psp3 *1 ################# ### DATASET 4 ### ################# # spin-unpolarized HF from WFK produced in Dataset 1 nspinor4 1 nspden4 1 nband4 8 optdriver4 4 getwfk4 1 gwcalctyp4 5 # HF bdgw4 1 6 1 6 ################# ### DATASET 5 ### ################# # non-collinear non-magnetic HF. Start from WFK produced in Dataset 2 # without no SOC --> HF energies should be equivalent to those in DATASET 3 nspinor5 2 nspden5 1 optdriver5 4 getwfk5 2 gwcalctyp5 5 # HF bdgw5 1 12 1 12 ################# ### DATASET 6 ### ################# # non-collinear HF from WFK produced in Dataset 3 (contains SOC) nspinor6 2 nspden6 4 optdriver6 4 getwfk6 3 so_psp6 *1 gwcalctyp6 5 # HF bdgw6 1 12 1 12 # Definition of the unit cell: fcc acell 3*10.217 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 14 # Definition of the atoms natom 2 typat 1 1 xred 0.0 0.0 0.0 0.25 0.25 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "Si_r.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t90.abo, tolnlines = 20, tolabs = 1.1e-2, tolrel = 4.0e-2; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW, SOC #%% description = #%% HF calculation with NC pseudopotentials, different combinations of nspinor in [1, 2], with/wo SOC #%% Test WFK IO and wafunction conversion nspinor 1 --> nspinor 2 #%% HF results in dataset 4-5 should be indentical, dataset 6 should show SOC splitting. #%%