# Pt (fcc) with spin-orbit ndtset 3 tolwfr 1.0d-10 # Dataset 1 : self-consistent ground state calculation kptopt1 1 nband 24 ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ############################ # Dataset 2: # invoke ABINIT --> LOBSTER converter # Read previous WFK in IBZ and use symmetries # to produce new WFK in full BZ with istwfk == 1 ############################ optdriver2 8 wfk_task2 "wfk_fullbz" getwfk2 -1 # Read WKF in the IBZ ############################ # Dataset 3: read WFK of dataset 2 ############################ #getden3 1 getwfk3 -1 #getwfk3 1 #istwfk3 *1 kptopt3 3 # common input data acell 3*7.41 ecut 15.0 natom 1 nstep 50 nspinor 2 #nspden 1 ntypat 1 occopt 3 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 tsmear 0.01 typat 1 xred 0.0 0.0 0.0 znucl 78 pp_dirpath "$ABI_PSPDIR" pseudos "78_Pt_r.oncvpsp.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t12.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = psp8, SOC #%% description = #%% Similar to v7[07]. Here we test optdriver 8 (WFK post-processing) with NC #%% and SO. More specifically, we reconstruct the wavefunctions in the full BZ in #%% dataset 2 and we use this WFK to restart the calculation in dataset 3 with #%% the full k-mesh (kptopt 3). The SCF cycle should exit at the first iteration #%% since the wavefunctions are already converged. #%%