################################################################### ## 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 7.85 27.38 10.96 chkprim 0 # 0: do not check if uc primitive angdeg 90 90 90 nsppol 2 #Definition of the atom types ntypat 3 znucl 56 28 9 #Definition of the atoms natom 24 typat 4*1 4*2 16*3 # atomic types xred 0.000000 0.352350 0.361500 0.000000 0.647650 0.861500 0.500000 0.852350 0.361500 0.500000 0.147650 0.861500 0.000000 0.086830 0.324100 0.000000 0.913170 0.824100 0.500000 0.586830 0.324100 0.500000 0.413170 0.824100 0.000000 0.028500 0.000000 0.000000 0.971500 0.500000 0.500000 0.528500 0.000000 0.500000 0.471500 0.500000 0.000000 0.167400 0.594600 0.000000 0.832600 0.094600 0.500000 0.667400 0.594600 0.500000 0.332600 0.094600 0.000000 0.198300 0.123800 0.000000 0.801700 0.623800 0.500000 0.698300 0.123800 0.500000 0.301700 0.623800 0.000000 0.577300 0.312100 0.000000 0.422700 0.812100 0.500000 0.077300 0.312100 0.500000 0.922700 0.812100 ecut 8 # Energy cutoff pawecutdg 20 # pawecutdg > 2*ecut nband 120 # Fe_2 minband=17 #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 -1 2 -1 # ang moments corrrected nsym 4 # 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 pawujat 5 # 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 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tudet_1.in, tudet_2.in, tudet_3.in #%% input_prefix = tudet_1o #%% [files] #%% files_to_test = #%% tudet_2.out, tolnlines= 4, tolabs= 8.000e-03, tolrel= 6.500e-01, fld_options = -easy #%% psp_files = 26fe.paw #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D.J. Adams #%% keywords = PAW, LDAU #%% description = #%% Fe bcc structure - ferromagnetic PAW #%% determine U from change of occupation on atoms upon potential #%% shift on atom 1 #%%