# Single Ta atom in a big box (BCC), treated with spin-orbit coupling. ndtset 2 # First dataset : scalar wavefunctions # Second dataset : spinor wavefunctions nspinor2 2 # Common data acell 3*15.00 ecut 10 enunit 2 nkpt 1 intxc 1 istwfk 1 kptopt 0 # Enter the k points manually kpt 0.0 0.0 0.0 ixc 2 natom 1 nband 26 nline 5 nstep 10 ntypat 1 occopt 7 rprim 0.5 .5 -.5 -.5 0.5 .5 .5 -.5 0.5 toldfe 1.0d-7 tsmear 0.01 typat 1 xred 0.0 0.0 0.0 znucl 73.0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tspin_5.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% psp_files = 73ta.hghsc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC #%% description = Single Ta atom in a big box (BCC), treated with spin-orbit coupling. #%%