################################################################# # 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 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 spinat 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 #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 8 # Energy cutoff pawecutdg 16 # pawecutdg > 2*ecut nband 80 # 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 2 -1 -1 # ang moments corrrected pawovlp -1 #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) #%%