mirror of https://github.com/abinit/abinit.git
99 lines
2.3 KiB
Plaintext
99 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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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 1
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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 23
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#npulayit 30
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occopt 3 tsmear 2000 K
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##### PHYSICAL PARAMETERS
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nspinor 1
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nsppol 2
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nspden 2
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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
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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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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 21 # t2g bands only
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dmftbandf 23 # t2g bands only
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#dmft_nwlo 200 # log frequency are not used when dmft_solv=6 or 7
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dmft_nwli 100
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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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dmft_t2g 1 # special value for t2g only calculation.
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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 7 # Rotationally invariant interaction with TRIQS/CTHYB Monte Carlo code.
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dmftqmc_l 201
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dmftqmc_n 2.d5
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dmftqmc_therm 10000
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dmft_tolfreq 0.01
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dmftctqmc_triqs_nleg 30
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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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upawu2 3.1333333333333333 0.0 0.0 eV
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f4of2_sla3 0.0 0.0 0.0
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jpawu2 0.7583333333333333 0.0 0.0 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "23v.paw, 38sr.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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#%% need_cpp_vars = HAVE_TRIQS_v2_0
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#%% [files]
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#%% files_to_test =
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#%% t01_triqs2_0.abo, tolnlines =6, tolabs =2e-6, tolrel = 2e-5, fld_options=-medium ;
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#%% t01_triqs2_0o_DS2_Legendre_coefficients.dat, tolnlines =6, tolabs =5e-7, tolrel = 5e-7, fld_options=-medium
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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, V. Planes
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#%% keywords = DMFT, CTQMC, TRIQS
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#%% description = Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density. This test is different the t01.in because the reference for triqs1.4 and triqs2.0 are different.
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#%%<END TEST_INFO>
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