# Test for non-collinear dfpt response of simple metal to B field at q/=0 # bcc bulk Fe, low ecut, coarse kpt grid, # perturbing magnetic field is parallel to gs spin orientation # 1st step - GS calculation nsym 1 prtvol 1 #---Structure----------------------------------------------------- natom 1 znucl 26 ntypat 1 typat 1 spinat 0.0 0.0 2.15 acell 3*5.42 xred 0.0 0.0 0.0 rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 #---Approximations------------------------------------------------ ixc 7 # LSDA from libxc nsppol 1 # single spin polarization channel nspinor 2 # use spinorial wavefunctions nspden 4 # and a 4-component density matrix so_psp 0 # no Spin Orbit coupling nband 16 ecut 30.0 tsmear 0.01 occopt 3 #---K-point grid-------------------------------------------------- kptopt 3 istwfk 8*1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 #---Other--------------------------------------------------------- prtdensph 1 nstep 50 tolvrs 1.0d-17 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t67.in,t68.in,t69.in,t70.in #%% [files] #%% files_to_test = #%% t67.out, tolnlines = 4, tolabs = 0.002, tolrel = 0.002, fld_options=-easy #%% [shell] #%% post_commands = ww_mv t67o_WFK t68i_WFK #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = S. PROKHORENKO #%% keywords = DFPT #%% description = #%% Response of magnetic metal to external magnetic field at q/=0. #%% In t67 the ground state wfs are computed, t68 is for dfpt calculation #%% topics = DFPT #%%