mirror of https://github.com/abinit/abinit.git
278 lines
12 KiB
Plaintext
278 lines
12 KiB
Plaintext
# ================================================================
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# NiO: 2 Ni and 2 O atoms in a fcc supercell
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#
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# Test for Abinit: PAW + U + magnetism (collinear and non-collinear)
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# Low cut-off for test; too few k-points
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# ================================================================
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# === Datasets
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ndtset 8
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nsppol1 1 nspden1 1 nspinor1 1 ! non-magnetic
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nsppol2 1 nspden2 1 nspinor2 1 ! non-magnetic DFT+U
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nsppol3 2 nspden3 2 nspinor3 1 ! ferro-magnetic DFT+U
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nsppol4 1 nspden4 2 nspinor4 1 ! antiferro-magnetic DFT+U
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nsppol5 1 nspden5 4 nspinor5 2 pawspnorb5 0 ! non-collinear magnetism LDA
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nsppol6 1 nspden6 4 nspinor6 2 pawspnorb6 0 ! non-collinear magnetism DFT+U
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nsppol7 1 nspden7 4 nspinor7 2 ! non-collinear magnetism DFT+U+SO
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nsppol8 1 nspden8 1 nspinor8 2 ! non-magnetic DFT+U+SO
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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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spinat1 12*0.0 chkprim1 0
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spinat2 12*0.0 chkprim2 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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nband1 28 nband2 28 nband3 28 nband4 28
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nband5 60 nband6 60 nband7 60 nband8 60
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occopt 7 tsmear 0.015
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# === SCF cycle options
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nstep 15 tolvrs 1.d-7
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ecut 8. pawecutdg 10.
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diemix 0.5
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diemixmag5 -1 diemixmag6 -1 diemixmag7 -1 diemixmag8 -1
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nstep6 10 nstep7 16 nstep8 16
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# === K-points and syms
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# The following kptopt values are actually default values for the different nspden cases.
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kptopt1 1 kptopt2 1 kptopt3 1 kptopt4 1
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kptopt5 4 kptopt6 4 kptopt7 4 kptopt8 4
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kptrlatt 2 0 0 0 2 0 0 0 2
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chksymbreak 0
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# === DFT+U options
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usepawu 1 usepawu1 0
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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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upawu5 0.00 0.0 # Value of U parameter
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jpawu5 0.0000 0.0 # Value of J parameter
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usedmatpu 3 # An initial density matrix is given (below)
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# and kept constant during 3 SCF steps
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dmatpuopt 2
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# 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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# * +U is applied for 2 (nickel) atoms
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dmatpawu2
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# Ni atom 1 - spin up occupations
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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 occupations
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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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# DATASET 3: max(nsppol,nspinor)=2
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# 2 matrixes per atom are required
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# The matrixes are the same for both atoms,
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# and will be oriented by spinat !
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dmatpawu3
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# Ni atom 1 - spin up and spin down occupations
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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 0.00000
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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 0.00000
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# Ni atom 2 - spin up and spin down occupations
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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 0.00000
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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 0.00000
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# DATASET 4: max(nsppol,nspinor)=1
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# 1 matrix per atom is required
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# (spinat imposes the antiferro symmetry)
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dmatpawu4
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# Ni atom 1 - spin up occupations
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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 occupations
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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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# DATASETS 5/6/7/8: max(nsppol,nspinor)=2
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# 2 matrixes per atom are required
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# The matrixes are the same for both atoms,
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# and will be oriented by spinat !
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dmatpawu5
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# Ni atom 1 -"integrated" spin up and spin down occupations
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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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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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# Ni atom 2 - "integrated" spin up and spin down occupations
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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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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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dmatpawu6
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# Ni atom 1 -"integrated" spin up and spin down occupations
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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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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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# Ni atom 2 - "integrated" spin up and spin down occupations
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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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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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dmatpawu7
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# Ni atom 1 -"integrated" spin up and spin down occupations
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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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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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# Ni atom 2 - "integrated" spin up and spin down occupations
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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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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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dmatpawu8
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# Ni atom 1 -"integrated" spin up and spin down occupations
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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 0.00000
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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 0.00000
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# Ni atom 2 - "integrated" spin up and spin down occupations
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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 0.00000
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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 0.00000
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# === Other options
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prtden 0 prteig 0 prtwf 0
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optforces 1
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pawprtvol 3
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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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#%% t16.abo, tolnlines = 30, tolabs = 9.000e-02, tolrel = 2.000e-02, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, DFTU
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#%% description =
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#%% NiO: 2 Ni and 2 O atoms in an fcc supercell.
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#%% Different combinations of nsppol/nspden/nspinor/pawspnorb are tested in the PAW+U formalism:
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#%% 1- non-magnetic nsppol/nspden/nspinor=1/1/1
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#%% 2- non-magnetic DFT+U nsppol/nspden/nspinor=1/1/1
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#%% 3- ferro-magnetic DFT+U nsppol/nspden/nspinor=2/2/1
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#%% 4- antiferro-magnetic DFT+U nsppol/nspden/nspinor=1/2/1
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#%% 5- non-collinear magnetism nsppol/nspden/nspinor=1/4/2
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#%% 6- non-collinear magnetism DFT+U nsppol/nspden/nspinor=1/4/2
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#%% 7- non-collinear magnetism DFT+U+SO nsppol/nspden/nspinor=1/4/2
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#%% 8- non-magnetic DFT+U+SO nsppol/nspden/nspinor=1/1/2
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#%% Cut-off and k-points are unrealistic.
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#%% topics = DFT+U, spinpolarisation
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#%%<END TEST_INFO>
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