################################################################### ## 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 ## ################################################################### #Unit cell scalecart 4.22100 15.10700 5.99800 angstrom chkprim 0 # 0: do not check if uc primitive rprim 0.50 -0.50 0.00 0.50 0.50 0.00 0.00 0.00 1.00 #Spin polarization nsppol 2 #1 unpolarized / 2 polarized #Definition of the atom types ntypat 3 znucl 25 56 9 #Definition of the atoms natom 12 typat 2*1 2*2 8*3 # atomic types xred 0.586830 0.586830 0.324100 0.413170 0.413170 0.824100 0.352350 0.352350 0.361500 0.647650 0.647650 0.861500 0.028500 0.028500 0.000000 0.971500 0.971500 0.500000 0.167400 0.167400 0.594600 0.832600 0.832600 0.094600 0.198300 0.198300 0.123800 0.801700 0.801700 0.623800 0.577300 0.577300 0.312100 0.422700 0.422700 0.812100 ecut 15 # Energy cutoff pawecutdg 30 # pawecutdg > 2*ecut nband 80 # 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 2 -1 -1 # ang moments corrrected pawovlp -1 nsym 4 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.000000 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-6 # default for macro_uj = 1 (tolvrs 10d-6) #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 #%%