#### MnO AFM non-collinear spins along [111], atomic perturbation ixcrot=2 nsym 1 ecut 5 ixc 7 ##### K-POINTS kptopt 3 ngkpt 3*2 shiftk 0.5 0.5 0.5 chksymbreak 0 # mixing diemix 0.8 diemixmag 0.8 diemac 20 # crystal def. natom 4 ntypat 2 typat 1 1 2 2 znucl 25 8 chkprim 0 acell 3*4.50 Angstrom rprim 0.0 1/2 1/2 1/2 0.0 1/2 1.0 1.0 0.0 xred 0 0 0 0.0 0.0 0.5 0.5 0.5 0.25 0.5 0.5 0.75 # Magnetism so_psp 1 1 nsppol 1 nspden 4 nspinor 2 prtdensph 1 spinmagntarget 0 spinat 5 5 5 -5 -5 -5 6*0 # DFPT atomic perturbation ixcrot 2 rfphon 1 rfatpol 1 1 irdwfk 1 iscf 7 tolvrs 1.0E-08 rfdir 1 0 0 nqpt 1 qpt 0.0 0.0 0.0 nband 42 nstep 12 prtwf 0 prtpot 0 # printing options prtden 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "Mn-sp-r_LDA_1012_dojov0.4.psp8, O-r_LDA_1012_dojov0.4.psp8" #%% #%% [setup] #%% executable = abinit #%% test_chain = t71.abi, t72.abi, t73.abi, t74.abi, t75.abi, t76.abi, t77.abi, t78.abi, t79.abi, t80.abi #%% [files] #%% files_to_test = #%% t79.abo, tolnlines =0, tolabs =0, tolrel = 1.0E-8, fld_options=-medium ; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = E. Bousquet #%% keywords = DFPT, non-collinear, SOC #%% description = DFPT in non-collinear magnetism, atomic perturbation with ixcrot=2 #%%