mirror of https://github.com/abinit/abinit.git
101 lines
2.4 KiB
Plaintext
101 lines
2.4 KiB
Plaintext
# ---------------------------------------------------------------------------------------------------------
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#
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# NiO with 4 atoms in DMFT
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# low cutoff, low number of k-points
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# DMFT with hubbard I tested with self-consistency over density
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#
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# ---------------------------------------------------------------------------------------------------------
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# -- Datasets and options
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ndtset 2
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jdtset 1 2
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prtvol 4
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pawprtvol -1
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getwfk -1
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paral_kgb 0 #This is enforced because of getwfk -1 to avoid strange behavior
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# -- Convergence Parameters
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nstep1 100
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nstep 2
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nline2 10
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nnsclo2 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 20
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tolvrs 1.0d-15
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nband 34
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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 4 ntypat 2 typat 1 1 2 2
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chkprim 0
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#spinat 0 0 8 0 0 -7.99 0 0 0 0 0 0
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spinat 0 0 0 0 0 0.0 0 0 0 0 0 0
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znucl 28.0 8.0
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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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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*7.927
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##### K-POINTS
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kptrlatt 2 0 0 0 2 0 0 0 2
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istwfk 1 1 1
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chksymbreak 0
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## == LDA+DMFT
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usedmft1 0
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usedmft 1
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dmftbandi 9
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dmftbandf 34
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dmft_solv2 2
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dmft_iter 2
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dmft_nwli 20000
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dmft_nwlo 32
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dmftcheck 0
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dmft_rslf 0
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dmft_mxsf 0.3
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# For historical purposes only, do not use outside of tests
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dmft_occnd_imag2 0
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dmft_wanorthnorm2 3
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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 0.30 0.0 # values in Hartree
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jpawu2 0.0000 0.0 # values in Hartree
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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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#%% [paral_info]
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#%% nprocs_to_test = 1, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t91_MPI1.abo, tolnlines= 8, tolabs= 7.0e-8, tolrel= 1.0e-0, fld_options = -medium
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#%% [NCPU_4]
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#%% files_to_test = t91_MPI4.abo, tolnlines= 8, tolabs= 7.0e-8, tolrel= 1.0e-0, fld_options = -medium
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#%% [NCPU_10]
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#%% files_to_test = t91_MPI10.abo, tolnlines= 8, tolabs= 7.0e-8, tolrel= 1.0e-0, fld_options = -medium
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#%% [extra_info]
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#%% keywords = PAW, DMFT
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#%% authors = B. Amadon
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#%% description = Test k-point parallelization for selfconsistent DFT+DMFT calculations. NiO
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#%%<END TEST_INFO>
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