mirror of https://github.com/abinit/abinit.git
80 lines
2.0 KiB
Plaintext
80 lines
2.0 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 of the preliminary PAW + DMFT loop in abinit
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# (a DMFT calculation is not actually done here:
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# the check is only that LDA is recovered through the DMFT loop).
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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 2
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nsppol 2 nspden 2 nspinor 1 ! ferro-magnetic
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fftalg 112 # Needed to preserve old behaviour
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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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chksymbreak 0
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nband 28
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occopt 7 tsmear 0.015
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# === SCF cycle options
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nstep 20 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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kptopt 1
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kptrlatt 2 0 0 0 2 0 0 0 2
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# === DFT+U/LDA+DMFT options
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usedmft1 0
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usedmft2 1
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dmftcheck2 -1
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dmftbandi 1
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dmftbandf 28
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dmft_solv 2 # will not be used in practice here
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# For historical purposes only, do not use outside of tests
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dmft_occnd_imag 0
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dmft_wanorthnorm2 3
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usepawu1 0
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usepawu 10
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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 2
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dmftqmc_l 10
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dmftqmc_n 10
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# === Other options
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prtden 0 prteig 0 prtwf 0
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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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#%% t07.abo, tolnlines = 3, tolabs = 3.0e-6, tolrel = 3.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW, DMFT
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#%% description =
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#%% NiO with 4 atoms. Check of the modified self-consistent loop over electronic density for DMFT. This
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#%% calculation use LDA occupations for the test and is not running the DMFT part (dmftcheck2=-1).
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#%%<END TEST_INFO>
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