mirror of https://github.com/abinit/abinit.git
108 lines
2.2 KiB
Plaintext
108 lines
2.2 KiB
Plaintext
# Testing CTQMC options
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#
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# == Convergency and starting
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# DATASET 1: LDA
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# DATASET 2: 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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ecut 10
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pawecutdg 40
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tolvrs 1.0d-10
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nband 17
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occopt 3 tsmear 0.00173918086
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diemix 0.1
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##### PHYSICAL PARAMETERS
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natom 1 ntypat 1 typat 1
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znucl 58.0
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xred 0.d0 0.d0 0.d0
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acell 3*9.1274
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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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# == Points k and symetries
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paral_kgb 0
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fftalg 112 # Needed to preserve the old behaviour.
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kptopt 4
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kptrlatt 4 0 0 0 4 0 0 0 4
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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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# == LDA+DMFT
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usedmft1 0
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usedmft2 1
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dmftbandi 5
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dmftbandf 17
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dmft_nwlo 100
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dmft_nwli 10000
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dmft_iter 1
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dmftcheck 0
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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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# == CTQMC
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dmft_solv 5 # CTQMC
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dmftqmc_l 50
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dmftqmc_n 3.d7
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dmftqmc_therm 10000
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# In general the correct value for dmftctqmc_basis is 1 (the default)
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dmftctqmc_basis 2 # to preserve the test
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dmftctqmc_check 0 # check calculations
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dmftctqmc_correl 0 # correlations
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dmftctqmc_gmove 1000 # perturbation
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dmftctqmc_grnns 0 # green noise
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dmftctqmc_meas 1 # modulo de mesure E
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dmftctqmc_mrka 0 # markov analysis
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dmftctqmc_mov 0 # movie
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dmftctqmc_order 050 # perturbation
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dmft_rslf 1
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dmft_read_occnd 1
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dmft_mxsf 0.1
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dmft_dc 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 # choose expression of the density matrix
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lpawu 3 # U on d-orbitals of Ni, no U on oxygen
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upawu1 0.00 # values in Hartree
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upawu2 6 eV # values in Hartree
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jpawu 0.0000 # values in Hartree
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pp_dirpath "$ABI_PSPDIR"
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pseudos "58ce.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 = 4,10
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#%% max_nprocs = 10
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#%% [NCPU_4]
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#%% files_to_test =
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#%% t92_MPI4.abo, tolnlines= 178, tolabs= 0.03, tolrel= 0.03, fld_options = -medium
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#%% [NCPU_10]
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#%% files_to_test =
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#%% t92_MPI10.abo, tolnlines= 178, tolabs= 0.06, tolrel= 0.05, fld_options = -medium
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#%% [extra_info]
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#%% authors = J. Bieder, B. Amadon
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#%% keywords = DMFT, CTQMC
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#%% description = Test CT-QMC parallelism
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#%%<END TEST_INFO>
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