# Test iron BCC metallic spin-polarized DFPT q/=0 ndtset 2 nsppol 2 spinat 0 0 4 #Response-function calculation, with q=0.5 rfphon2 1 # Will consider phonon-type perturbation nqpt2 1 # One wavevector is to be considered qpt2 0 0 0.5 getwfk2 1 nstep2 3 # Much too small, only for testing purposes kptopt 3 ecut 10.0 occopt 7 nband 12 # PAW pawecutdg 20 pawnphi 8 pawntheta 5 pawxcdev 0 nstep 12 tolwfr 1.0d-12 nline 6 # For testing purposes tolrde 0.001 # For testing purposes #Definition of the k-point grid ngkpt 4 4 4 # Much too coarse. Only for testing purposes. #Definition of the atoms natom 1 typat 1 # This atom is of type 1, that is, Fe xred # This keyword indicate that the location of the atoms 0.0 0.0 0.0 # will follow, one triplet of number for each atom # Triplet giving the REDUCED coordinate of atom 1. # Triplet giving the REDUCED coordinate of atom 1. ntypat 1 znucl 26 #Definition of the unit cell acell 3*4.8 rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 pp_dirpath "$ABI_PSPDIR" pseudos "26fe.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t42.abo, tolnlines = 51, tolabs = 8.0e+2, tolrel = 2.0e-1, fld_options= -easy ; #%% [paral_info] #%% max_nprocs = 28 #%% [extra_info] #%% authors = X. Gonze #%% keywords = PAW, DFPT #%% description = #%% BCC iron, ferromagnetic, GGA, PAW. #%% Test DFPT phonon q/=0.5 . #%% Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case. #%% The portability is very low (see tolabs). There is a suspicion of initializing problem. #%% The convergence seems OK though. #%% topics = PAW #%%