# Test for collinear dfpt response with B field (rfmagn input variable) # bcc Fe, low ecut, coarse kpt grid ndtset 2 prtvol 1 natom 1 znucl 26 ntypat 1 typat 1 spinat 0.0 0.0 4.0 nsppol 2 # separate wvf for spin up and spin dwn chanels nspinor 1 # scalar wavefunctions nspden 2 # upup and dndn conponents of density matrix only so_psp 0 acell 3*5.42 xred 0.0 0.0 0.0 nband 22 ecut 20.0 tsmear 0.01 occopt 3 nstep 50 rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 istwfk 8*1 kptopt 3 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 ##################################################### # Dataset 1 (gs run to get wf and den) ##################################################### iscf1 7 tolvrs1 1.0d-10 ##################################################### # Dataset 2 (dfpt run to get B-field response) ##################################################### toldfe2 1.0d-6 getwfk2 1 rfmagn2 1 rfdir2 0 0 1 prtwf2 -1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t66.in #%% [files] #%% files_to_test = #%% t66.out, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = S. PROKHORENKO #%% keywords = DFPT #%% description = #%% Response of magnetic metal to external magnetic field. #%% First, ground state wf is computed, then dfpt calculation. #%% topics = DFPT #%%