mirror of https://github.com/abinit/abinit.git
116 lines
3.3 KiB
Plaintext
116 lines
3.3 KiB
Plaintext
#### This is a GGA+U calculation for NiO.
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# Test of prtdos=3 and pawfatbnd=2
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###########################################
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# === SCF cycle options
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nstep 40 tolvrs 1.d-10
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ecut 10. pawecutdg 20.
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diemix 0.9 iscf 17 npulayit 5
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ndtset 2
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# === This is antiferro
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nsppol 1 nspden 2
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# === Structure and cell
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natom 4 ntypat 2 typat 1 1 2 2
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spinat 0 0 1 0 0 -1 0 0 0 0 0 0
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znucl 28.0 8.0
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xred 0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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acell 3*7.92
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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nband 30
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occopt 7 tsmear 5.0d-3
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# === K-points and syms
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kptopt1 1
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kptrlatt1 2 0 0 0 2 0 0 0 2
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chksymbreak 0
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nsym1 0
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prtdos1 3
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# === Print partial DOS
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pawprtdos1 2
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natsph1 4
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iatsph1 1 2 3 4
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# === The band structure with fatbands.
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iscf2 -2
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getden2 -1
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kptopt2 -3
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nband2 30
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ndivk2 5 5 5
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kptbounds2 0.0 0.0 0.0
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0.5 0.0 0.0
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0.0 0.5 0.5
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1.0 1.0 1.0
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tolwfr2 1.0d-12
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pawfatbnd2 2
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natsph2 4
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iatsph2 1 2 3 4
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# === DFT+U options
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usepawu 1 # Activate PAW+U
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lpawu 2 -1 # Applied on d electrons of Nickel
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upawu 0.30 0.0 # Value of U parameter
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jpawu 0.0350 0.0 # Value of J parameter
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dmatpuopt 1 # choose expression of the density matrix
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usedmatpu1 10 # An initial density matrix is given (below)
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# and kept constant during 10 SCF steps
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dmatpawu1 # The initial density matrix
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# Be careful of the dimensions:
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# * +U is applied on d electrons: 5x5 matrixes are required
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# * max(nsppol,nspinor)=1: only 1 matrix per atom is required
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# * +U is applied for 2 (nickel) atoms
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# Ni atom 1 (spin up only, spin-down deduced by antiferro symmetry)
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1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 1.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 1.00000
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# Ni atom 2 (spin up only, spin-down deduced by antiferro symmetry)
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1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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# === Other options
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prtdensph 1 ratsph 2*2.3 ! Printing of local magnetic moment
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni.paw, 8o.2.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t20.abo, tolnlines = 9, tolabs = 5.410e-02, tolrel = 4.000e-02, fld_options = -easy;
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#%% t20o_DS2_FATBANDS_at0001_Ni_is1_l2_m+0, tolnlines = 5, tolabs = 1.001e-04, tolrel = 1.100e-03, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = PAW, DFTU
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#%% description =
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#%% NiO antiferromagnetic. Test of prtfatbnd==2
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#%% 2 Ni and 2 O atoms in an fcc supercell.
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#%% The cut-offs are unrealistic.
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#%% The aim of this test is to verify:
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#%% * Computation of band structure in PAW+U
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#%% * Calculation of partial DOS (diffs of partial DOS is not done)
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#%% * Calculation of Fatbands (diff of a fatband file is done)
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#%% topics = PAW, DFT+U, ElecBandStructure, AtomCentered
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#%%<END TEST_INFO>
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