################################################################### ## Automatic test for ABINIT: ## ## determine U from change of occupation on atoms upon potential ## ## shift on atom 1 ## ## Fe bcc structure - ferromagnetic PAW DJA 2010 ## ################################################################### # 2 atomic supercell acell 3*5.42 chkprim 0 # 0: do not check if uc primitive rprim 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 nsppol 2 #Definition of the atom types ntypat 1 znucl 26 #Definition of the atoms natom 2 typat 2*1 # atomic types xred 0.0 0.0 0.0 0.5 0.5 0.5 ecut 8 # Energy cutoff pawecutdg 40 # pawecutdg > 2*ecut nband 25 # Fe_2 minband=17 nbdbuf 2 # This is to improve the portability (the residual of degenerate states with indices nband # and nband+1 is not portable). #Definition of the k-point grid kptopt 1 # 1: automatic generation of k points ngkpt 3 3 3 # n x n x n nshiftk 1 shiftk 0.5 0.5 0.5 #Smearing occopt 4 tsmear 0.05 eV #DFT+U usepawu 1 # 1 at lim dble cnt / 2 rnd m fld dle cnt lpawu 2 # ang moments corrrected nsym 48 # nsym&symrel: break cubic symmetry of crystal: allow # individual ionicoccupations symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 pawujat 1 # default, the atom on which U is determined pawujv 0.1 eV # default, size of the potential shift macro_uj 1 # activate determination of U pawujrad 2.66866 # optional, radius ASA-sphere to which U should be extrapolated #Only to accelerate test irdwfk 1 # default for macro_uj = 1 # nline 2 # nnsclo 2 tolvrs 10d-9 # default for macro_uj = 1 #Save disk space prteig 0 prtwf 0 prtden 0 pp_dirpath "$ABI_PSPDIR" pseudos "26fe.paw" #%% #%% [setup] #%% executable = abinit #%% test_chain = t38.in, t39.in, t40.in #%% need_cpp_vars = #%% [files] #%% files_to_test = #%% t39.out, tolnlines = 15, tolabs = 2.0e-04, tolrel = 1.0e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Torrent, D.J. Adams #%% keywords = #%% description = Compute U in bcc Fe in 2 atomic supercell. #%% topics = DFT+U #%%