################################################################# # Automatic test for ABINIT: # # Prelimirary step for test v5#39 (macro_uj) # # and v5#40 (testirdden) # # # # Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 # ################################################################# #Unit cell acell 7.85 27.38 10.96 chkprim 0 # 0: do not check if uc primitive angdeg 90 90 90 #Spin polarization nsppol 2 #1 unpolarized / 2 polarized spinat 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 2.0 0.0 0.0 2.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 #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 SCF procedure nstep 15 # max number SCF cycles tolvrs 10d-12 #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 #Save disk space & Miscelaneous prteig 0 prtden 1 # This is the default value ## 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 #%% [files] #%% files_to_test = #%% tudet_1.out, tolnlines= 2, tolabs= 7.000e-09, tolrel= 2.000e-10 #%% psp_files = 26fe.paw #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW, LDAU #%% description = #%% Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #%% Prelimirary step for test v5#39 (macro_uj) #%% and v5#40 (testirdden) #%%