mirror of https://github.com/abinit/abinit.git
72 lines
1.8 KiB
Plaintext
72 lines
1.8 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 + non-collinear magnetism
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# Low cut-off for test; too few k-points
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# ================================================================
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nsppol 1 nspden 1 nspinor 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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znucl 28.0 8.0
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xred 0 0 0.1 # to test non-zero forces
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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 50
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occopt 7 tsmear 0.015
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# === SCF cycle options
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nstep 6 tolvrs 1.d-7
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ecut 8. pawecutdg 10.
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diemix 0.5
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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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kptopt 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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ndtset 2
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# === DFT+U options
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usepawu1 1
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usepawu2 -1
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spnorbscl 1000 # To enhance spin-orbit coupling, non physical
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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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# === 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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#%% t79.abo, tolnlines = 28, tolabs = 1.e-05, tolrel = 6.5e-05, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = L. Baguet
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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 versions of PAW+U formalism are tested.
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#%% Negative values of usepawu should give exactly the same results as with positive values.
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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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