# Fe atom in a big box # Perform the computation of the Gamma dynamical matrix. ndtset 2 #Dataset 1 : SCF tolvrs1 1.0d-13 nstep1 30 #Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs) getwfk2 1 nqpt2 1 qpt2 0.0 0.0 0.0 rfphon2 1 tolvrs2 1.0d-10 nstep2 15 #Common data ecut 18 diemac 2.0 diemix 0.4 acell 3*7.00 ixc 1 natom 1 nband 2*7 nline 6 nsppol 2 spinat 0.0 0.0 4.0 ntypat 1 occopt 2 occ 6*1.0 1*0.0 6*1/3 1*0.0 kptopt 0 nkpt 1 kpt 0.0 0.0 0.0 wtk 1.0 typat 1 xred 0.0 0.0 0.0 znucl 26.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t19.abo, tolnlines = 1, tolabs = 1.010e-03, tolrel = 4.000e-04, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% Fe, one atom in a big box. #%% Test spin-polarized GS and RF calculation, at fixed occupation #%% number. Check acoustic sum rule. #%% The ecut is 18 Hartree. It seems quite low, but gives #%% phonon frequency of 3.83i cm-1, which is quite small, #%% while increasing it to 22 Ha or 26 Ha, respectively, #%% gives 4.73i cm-1 and 1.32i cm-1, respectively. #%%