ndtset 9 udtset 3 3 berryopt 4 berryopt?1 -1 rfdir 1 1 1 efield?1 3*0.00000 efield?2 3*0.00005 efield?3 3*0.00010 nband1? 4 nband2? 8 nband3? 8 nspinor1? 1 nspinor2? 2 nspinor3? 2 # extra-tight convergence to force # reproducible number of scf steps across # different platforms tolvrs 1.0D-20 so_psp1? 0 0 so_psp2? 0 0 so_psp3? 1 1 kptopt 4 prtwf 1 prtden 0 getwfk -1 getwfk?1 0 # use ecut 25 for convergence ecut 5 # define kpt mesh kptrlatt 2 2 -2 -2 2 -2 -2 2 2 # define planewaves diemac 8.0 #define bands and convergence nstep 8 #definition of the elementary cell natom 2 ntypat 2 znucl 31 33 typat 1 2 acell 3*5.6533 angstrom # expt value rprim 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 xred 3*0 3*1/4 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/31ga.3.hgh, PseudosHGH_pwteter/33as.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.abo, tolnlines = 10, tolabs = 0.0002, tolrel = 6.0e-1, fld_options = -easy #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = J. Zwanziger #%% keywords = NC #%% description = #%% Test berryopt -1 and berryopt 4, with NCPP, with spinors and spin-orbit coupling. This #%% test computes the polarization of GaAs in zero and finite electric field, in three #%% cases: nspinor 1, nspinor 2, and nspinor 2 with spin-orbit coupling (so_psp). HGH #%% norm-conserving pseudopotentials are used. #%% topics = Berry #%%