mirror of https://github.com/abinit/abinit.git
118 lines
2.7 KiB
Plaintext
118 lines
2.7 KiB
Plaintext
# ---------------------------------------------------------------------------------------------------------
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#
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# NiO in DMFT
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# low cutoff, low number of k-points
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# DMFT with static solver, and hubbard I tested without self-consistency over density
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#
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# ---------------------------------------------------------------------------------------------------------
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# -- DATASETS AND OPTIONS
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ndtset 5
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jdtset 1 2 3 4 5
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prtvol 4
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pawprtvol -1
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getwfk -1
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getwfk4 -3
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getwfk5 -4
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##### CONVERGENCE PARAMETERS
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nstep1 30
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nstep 1
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nline 5
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nnsclo 5
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ecut 8
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# as this cutoff, test is not physical at all (filling of correlated orbitals are obviously wrong)
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pawecutdg 32
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tolvrs 1.0d-8
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nband 15
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occopt 3 tsmear 0.003675
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##### PHYSICAL PARAMETERS
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nsppol 2
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nspden 2
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natom 2 ntypat 2 typat 1 2
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znucl 28.0 8.0
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xred 0 0 0
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1/2 1/2 1/2
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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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1/2 1/2 0.0
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acell 3*7.927
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spinat 0 0 2 0 0 0
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##### K-POINTS
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kptopt 1
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kptrlatt 1 0 0 0 1 0 0 0 1
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istwfk 1
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## == LDA+DMFT
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usedmft1 0
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usedmft 1
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dmftbandi 1
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dmftbandf 15
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dmft_solv2 0 # DMFT without solver (used here with U=0).
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dmft_solv3 1 # DMFT with DFT+U solver (Projectors renormalized).
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dmft_solv4 -1 # DMFT with DFT+U solver (without renormalization: testing purpose).
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dmft_solv5 2 # DMFT with Hubbard one solver
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dmft_iter 1
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dmft_nwli 20000
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dmft_nwlo 32
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dmftcheck3 1
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dmft_rslf 1
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dmft_read_occnd 0
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dmft_tollc 0.000001
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dmft_mxsf 0.3
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dmft_dc 1
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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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##### DFT+U
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usepawu1 1
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usepawu 10
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dmatpuopt 1 # choose expression of the density matrix
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lpawu 2 -1 # U on d-orbitals of Ni, no U on oxygen
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upawu1 0.00 0.0 # values in Hartree
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jpawu1 0.0000 0.0 # values in Hartree
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upawu2 0.00 0.0 # values in Hartree
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jpawu2 0.0000 0.0 # values in Hartree
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upawu3 0.30 0.0 # values in Hartree
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jpawu3 0.0350 0.0 # values in Hartree
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upawu4 0.30 0.0 # values in Hartree
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jpawu4 0.0350 0.0 # values in Hartree
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upawu5 0.30 0.0 # values in Hartree
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jpawu5 0.0000 0.0 # values in Hartree
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usedmatpu1 5
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dmatpawu
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1.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0
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0.0 0.0 1.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0
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0.0 0.0 0.0 0.0 1.0
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1.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0
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0.0 0.0 0.0 0.0 0.0
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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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#%% t45.abo, tolnlines = 61, tolabs = 1.0e-5, tolrel = 1.0e-3, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = DMFT, PAW
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#%% description =
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#%% DMFT tests on ferromagnetic NiO (2 atoms), check DMFT for several
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#%% values of dmft_solv : computes occupations and energy.
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#%%<END TEST_INFO>
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