mirror of https://github.com/abinit/abinit.git
113 lines
2.3 KiB
Plaintext
113 lines
2.3 KiB
Plaintext
# _== Convergency and starting
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# DATASET 1: LDA
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# DATASET 2: LDA+DMFT
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ndtset 2
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jdtset 1 2
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use_yaml 1
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getwfk -1
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# nline1 7
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# nnsclo1 7
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# nline2 10
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# nnsclo2 10
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prtvol 4
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pawprtvol 3
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##### CONVERGENCE PARAMETERS
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nstep1 30
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nstep2 10
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ecut 12 # low cutoff !
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ngfft 32 32 32
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ngfftdg 32 32 32
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pawecutdg 20
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tolvrs1 1.0d-7
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toldfe2 1.0d-8
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# Added in v9.11:
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tolwfr_diago 1d-30
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# Default of tolwfr_diago is tolwfr (or, for LOBPCG only, 1d-20 if tolwfr is not defined)
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# To reproduce old behaviour : set stringent value of tolwfr_diago
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nband 32
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nbdbuf 2
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occopt 3 tsmear 1200 K
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##### PHYSICAL PARAMETERS
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natom 5 ntypat 3 typat 1 2 3 3 3
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znucl 23.0 38.0 8.0
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# V Sr O*3
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xred 0.00 0.00 0.00
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0.50 0.50 0.50
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0.50 0.00 0.00
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0.00 0.50 0.00
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0.00 0.00 0.50
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acell 3*7.2605
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rprim 1.0 0.0 0.0 #Real space PRIMitive translations
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0.0 1.0 0.0
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0.0 0.0 1.0
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# == Points k and symetries
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ngkpt 2 2 2 #K - PoinTs grid : Real space LATTice
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nshiftk 2
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shiftk 1/2 1/2 1/2
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0.0 0.0 0.0
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istwfk *1
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# == LDA+DMFT
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usedmft1 0
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usedmft2 1
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dmftbandi 12 # t2g bands only
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dmftbandf 23 # t2g bands only
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dmft_nwlo 100
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dmft_nwli 100000
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dmft_iter 1
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dmftcheck 0
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dmft_rslf 1
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dmft_mxsf 0.7
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dmft_dc 1
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dmft_t2g 1 # special value for t2g only calculation.
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dmftctqmc_gmove 0
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dmftctqmc_order 50
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dmft_solv 2 # H1
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dmft_charge_prec 1e-10
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# == DFT+U
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usepawu1 1
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usepawu 10
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dmatpuopt 1 # The density matrix: the simplest expression.
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lpawu 2 -1 -1
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upawu1 0.00 0.0 0.0 eV
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f4of2_sla3 0.0 0.0 0.0
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upawu2 3.1333333333333333 0.0 0.0 eV
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jpawu2 0.7583333333333333 0.0 0.0 eV
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paral_kgb1 0
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paral_kgb2 1
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np_spkpt2 1
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npband2 4
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npfft2 1
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bandpp2 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "23v.paw, 38sr.paw, 8o.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = scope_gnu_12.2_mpich
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test =
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#%% t86_MPI4.abo, use_yaml = yes, tolnlines = 5, tolabs = 2.0e-2, tolrel = 1.0, fld_options = -easy;
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#%% [extra_info]
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#%% authors = B. Amadon, T. Cavignac
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#%% keywords = DMFT, FAILS_IFMPI
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#%% description = DFT+DMFT for SrVO3 using Hubard I code with KGB parallelism
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#%% topics = DMFT, parallelism
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#%% [yaml_test]
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#%% file = ./t86.yaml
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#%%<END TEST_INFO>
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