# ================================================================ # NiO: 2 Ni and 2 O atoms in a fcc supercell # # Test for Abinit: PAW + U + magnetism (collinear and non-collinear) # Low cut-off for test; too few k-points # ================================================================ # === Datasets ndtset 8 nsppol1 1 nspden1 1 nspinor1 1 ! non-magnetic nsppol2 1 nspden2 1 nspinor2 1 ! non-magnetic DFT+U nsppol3 2 nspden3 2 nspinor3 1 ! ferro-magnetic DFT+U nsppol4 1 nspden4 2 nspinor4 1 ! antiferro-magnetic DFT+U nsppol5 1 nspden5 4 nspinor5 2 pawspnorb5 0 ! non-collinear magnetism LDA nsppol6 1 nspden6 4 nspinor6 2 pawspnorb6 0 ! non-collinear magnetism DFT+U nsppol7 1 nspden7 4 nspinor7 2 ! non-collinear magnetism DFT+U+SO nsppol8 1 nspden8 1 nspinor8 2 ! non-magnetic DFT+U+SO # === Structure and cell natom 4 ntypat 2 typat 1 1 2 2 spinat 0 0 1 0 0 -1 0 0 0 0 0 0 znucl 28.0 8.0 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 nband1 28 nband2 28 nband3 28 nband4 28 nband5 60 nband6 60 nband7 60 nband8 60 occopt 7 tsmear 0.015 # === SCF cycle options nstep 15 tolvrs 1.d-7 ecut 8. pawecutdg 10. diemix 0.5 diemixmag5 -1 diemixmag6 -1 diemixmag7 -1 diemixmag8 -1 nstep6 10 nstep7 16 nstep8 16 # === K-points and syms # The following kptopt values are actually default values for the different nspden cases. kptopt1 1 kptopt2 1 kptopt3 1 kptopt4 1 kptopt5 4 kptopt6 4 kptopt7 4 kptopt8 4 kptrlatt 2 0 0 0 2 0 0 0 2 chksymbreak 0 # === DFT+U options usepawu 1 usepawu1 0 lpawu 2 -1 # Applied on d electrons of Nickel upawu 0.30 0.0 # Value of U parameter jpawu 0.0350 0.0 # Value of J parameter upawu5 0.00 0.0 # Value of U parameter jpawu5 0.0000 0.0 # Value of J parameter usedmatpu 3 # An initial density matrix is given (below) # and kept constant during 3 SCF steps dmatpuopt 2 # The initial density matrix # Be careful of the dimensions: # * +U is applied on d electrons: 5x5 matrixes are required # * +U is applied for 2 (nickel) atoms dmatpawu2 # Ni atom 1 - spin up occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 # Ni atom 2 - spin up occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # DATASET 3: max(nsppol,nspinor)=2 # 2 matrixes per atom are required # The matrixes are the same for both atoms, # and will be oriented by spinat ! dmatpawu3 # Ni atom 1 - spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # Ni atom 2 - spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # DATASET 4: max(nsppol,nspinor)=1 # 1 matrix per atom is required # (spinat imposes the antiferro symmetry) dmatpawu4 # Ni atom 1 - spin up occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 # Ni atom 2 - spin up occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # DATASETS 5/6/7/8: max(nsppol,nspinor)=2 # 2 matrixes per atom are required # The matrixes are the same for both atoms, # and will be oriented by spinat ! dmatpawu5 # Ni atom 1 -"integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # Ni atom 2 - "integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 dmatpawu6 # Ni atom 1 -"integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # Ni atom 2 - "integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 dmatpawu7 # Ni atom 1 -"integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # Ni atom 2 - "integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 dmatpawu8 # Ni atom 1 -"integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # Ni atom 2 - "integrated" spin up and spin down occupations 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 # === Other options prtden 0 prteig 0 prtwf 0 optforces 1 pawprtvol 3 pp_dirpath "$ABI_PSPDIR" pseudos "28ni.paw, 8o.2.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t16.out, tolnlines = 26, tolabs = 9.000e-02, tolrel = 2.000e-02, fld_options = -medium #%% [paral_info] #%% max_nprocs = 3 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW, DFTU #%% description = #%% NiO: 2 Ni and 2 O atoms in an fcc supercell. #%% Different combinations of nsppol/nspden/nspinor/pawspnorb are tested in the PAW+U formalism: #%% 1- non-magnetic nsppol/nspden/nspinor=1/1/1 #%% 2- non-magnetic DFT+U nsppol/nspden/nspinor=1/1/1 #%% 3- ferro-magnetic DFT+U nsppol/nspden/nspinor=2/2/1 #%% 4- antiferro-magnetic DFT+U nsppol/nspden/nspinor=1/2/1 #%% 5- non-collinear magnetism nsppol/nspden/nspinor=1/4/2 #%% 6- non-collinear magnetism DFT+U nsppol/nspden/nspinor=1/4/2 #%% 7- non-collinear magnetism DFT+U+SO nsppol/nspden/nspinor=1/4/2 #%% 8- non-magnetic DFT+U+SO nsppol/nspden/nspinor=1/1/2 #%% Cut-off and k-points are unrealistic. #%% topics = DFT+U, spinpolarisation #%%