# 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 perpendicular to gs spin orientation 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 toldfe 1.0d-2 ixcrot 3 # direct evaluation of the xc potential tim1rev 0 # perturbation breaks time reversal symmetry irdwfk 1 rfmagn 1 rfdir 1 0 0 nqpt 1 qpt 0.5 0.0 0.0 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 = #%% t70.out, tolnlines = 11, tolabs = 0.11,tolrel = 0.02, fld_options=-easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = S. PROKHORENKO #%% keywords = DFPT #%% description = #%% Response of magnetic metal to external magnetic field at q/=0. #%% First, ground state wfs are computed, then dfpt calculation is performed. #%% topics = DFPT #%%