mirror of https://github.com/abinit/abinit.git
102 lines
1.9 KiB
Plaintext
102 lines
1.9 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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prtvol 4
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pawprtvol 3
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getwfk -1
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##### CONVERGENCE PARAMETERS
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nstep1 30
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nstep2 2
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nline2 5
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nnsclo2 5
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ecut 16 # low cutoff !
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pawecutdg 60
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tolvrs 1.0d-7
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nband 22
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nbdbuf 4
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occopt 3 tsmear 2000 K
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##### PHYSICAL PARAMETERS
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nspinor 2
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nsppol 1
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nspden 4
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pawspnorb 1
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natom 1 ntypat 1 typat 1
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znucl 23.0
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# V Sr O*3
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xred 0.00 0.00 0.00
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acell 3*7.00 # not physical
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pawovlp -1
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rprim 0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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# == Points k and symetries
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kptopt 4
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kptrlatt 3 0 0 0 3 0 0 0 3 # insufficient nb of k-points.
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nshiftk 4
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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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 9
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dmftbandf 20
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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 0
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dmft_mxsf 0.7
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dmft_dc 1
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# == CTQMC
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dmft_solv 8 # CTQMC
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dmftqmc_l 20
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dmftqmc_n 1.d6
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dmftqmc_therm 10000
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#dmftctqmc_gmove 0
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dmftctqmc_config 1
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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
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upawu1 0.0 eV
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upawu2 4.1 eV
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f4of2_sla3 0.0
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jpawu2 0.5 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "23v.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 = eos_gnu_13.2_mpich
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#%% [files]
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#%% files_to_test =
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#%% t83.abo, tolnlines =0, tolabs =1.1e-16, tolrel = 2.0e-16, fld_options=-medium ;
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#%% [paral_info]
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#%% nprocs_to_test = 10
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#%% max_nprocs = 10
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#%% [NCPU_10]
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#%% files_to_test =
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#%% t83_MPI10.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t83_MPI10o_DS2_atom_01_Gtau_offdiag_02.dat, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = DMFT, CTQMC, FAILS_IFMPI
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#%% description = DFT+DMFT for Vanadium using off diag CTQMC code
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#%% topics = DMFT
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#%%<END TEST_INFO>
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