#Spin nsppol 1 nspden 2 nspinor 1 spinat 0 0 1 0 0 -1 0 0 0 0 0 0 #Parameters nstep 50 ecut 15 pawecutdg 30 toldfe 1.0d-6 nband 40 occopt 7 tsmear 0.015 #Structural parameters natom 4 ntypat 2 typat 1 1 2 2 znucl 28 8 xred 0 0 0 0.0 0.0 0.5 0.5 0.5 0.25 0.5 0.5 0.75 acell 3*7.92 rprim 0.0 1/2 1/2 1/2 0.0 1/2 1.0 1.0 0.0 # Kpoint Grid ngkpt 2 2 2 chksymbreak 0 # The k point grid is not symmetric, but the calculations being for the ground-state, this is not a problem. # DFT+U usepawu 2 lpawu 2 -1 upawu 8.0 0.0 eV jpawu 0.8 0.0 eV #Density matrix usedmatpu 5 dmatpawu #Occupation matrix for spin 1 and atom 1 0.90036 0.00000 -0.00003 0.00000 0.00000 0.00000 0.90036 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.91309 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.90036 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.91309 #Occupation matrix for spin 1 and atom 2 0.89677 -0.00001 0.00011 -0.00001 0.00000 -0.00001 0.89677 0.00006 0.00001 -0.00010 0.00011 0.00006 0.11580 0.00006 0.00000 -0.00001 0.00001 0.00006 0.89677 0.00010 0.00000 -0.00010 0.00000 0.00010 0.11580 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pbe_standard/Ni.xml, Pseudodojo_paw_pbe_standard/O.xml" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tdftu_4.abo, tolnlines= 1, tolabs= 1.010e-04, tolrel= 4.000e-04, fld_options = -easy #%% output_file = "tdftu_4.abo" #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = DFTU, PAW #%% description = Fourth run of the DFT+U tutorial #%%