mirror of https://github.com/abinit/abinit.git
117 lines
4.6 KiB
Plaintext
117 lines
4.6 KiB
Plaintext
# SrVO3, a simple archetypal correlated material
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#
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# In this test, we compute the DFT electronic structure of SrVO3 in the first
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# dataset and then run a DFT+DMFT calculation from the DFT one.
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#
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# DATASET 1: DFT
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# DATASET 2: DFT+DMFT
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# Multi-dataset parameters
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ndtset 2
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jdtset 1 2
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getwfk -1
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#Definition of the unit cell
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acell 3*7.2605 # Cubic cell with
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rprim 1.0 0.0 0.0 # real space primitive translation vectors
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0.0 1.0 0.0
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0.0 0.0 1.0
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#Definition of the atom types and pseudopotentials
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natom 5 # Five atoms
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ntypat 3 # Three types
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znucl 23 38 8 # First atom type should be the correlated on V
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# then, we have Sr and O.
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typat 1 2 3 3 3 # V Sr O3
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xred 0.00 0.00 0.00 # This keyword indicates that the location of the atoms
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# will follow, one triplet of number for each atom.
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# We use relative distance, along the translational
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# lattice vectors.
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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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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory where
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# pseudopotentials for tests are stored
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pseudos "Psdj_paw_pw_std/V.xml, Psdj_paw_pw_std/Sr.xml, Psdj_paw_pw_std/O.xml" # Name and location of the pseudopotentials
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#Planewave basis set, number of bands and occupations
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ecut 12.0 # Maximal plane-wave kinetic energy cut-off, in Hartree
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pawecutdg 20.0 # PAW: Energy Cutoff for the Double Grid
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nband 30 # Number of bands
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occopt 3 # Occupation option for metal
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tsmear 1200 K # Temperature of smearing
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pawprtvol 3 # Printing additional information
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prtvol 4
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#First dataset specific parameters
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nstep1 30 # Number of iterations for the DFT convergence
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nline1 5 # Number of line minimisations
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nnsclo1 5 # Number of non-self consistent loops
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tolvrs 1.0d-7
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#K point grid
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ngkpt 3 3 3 # Reciprocal space vectors are built from
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# the rprim parameters. This is the size of the
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# reciprocal k-points.
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nshiftk 4 # Convergence of the density with regular shifts.
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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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#DFT alone
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usedmft1 0
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#Second dataset specific parameters
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nstep2 10 # Number of iterations for the DFT+DMFT convergence
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nline2 10 # Number of line minimisations
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nnsclo2 10 # Number of non-self consistent loops
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#DFT+DMFT
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usedmft2 1 # Active DMFT
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dmftbandi 21 # First band included in the projection. Initial
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dmftbandf 23 # and final bands.
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dmft_nwlo 100 # Logarythmic frequency mesh
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dmft_nwli 100000 # Linear freqeuncy mesh
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dmft_iter 1 # Number of iterations of the DMFT part.
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# We often use single-shot, since anyway the charge density
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# changes through the DFT+DMFT anyway.
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dmftcheck 0
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dmft_rslf 1 # Read self-energy, if nothing (like here) initialize.
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dmft_mxsf 0.7 # Mixing of the old and new self-energy at every iterations.
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dmft_dc 1 # Double counting type. 1 is Fully Localized Limit (FLL)
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dmft_t2g 1 # Special value for t2g only calculation.
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#CTQMC
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dmft_solv 5 # Choice of solver: Internal CT-SEG.
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dmftqmc_l 50 # Number of time slices for G(tau).
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dmftqmc_n 3.d6 # Number of QMC sweeps
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dmftqmc_therm 10000 # Thermalization
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dmftctqmc_gmove 0 # Global move occurence in QMC
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dmftctqmc_order 50 # Perturbation order
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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 # Angular momentum for the projected Hamiltonian
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f4of2_sla3 0.0 0.0 0.0
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upawu1 0.00 0.0 0.0 eV
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upawu2 3.1333333333333333 0.0 0.0 eV # Values of U for each angular momentum
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jpawu2 0.7583333333333333 0.0 0.0 eV # Values of J
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##############################################################
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## This section is used only for regression testing of ABINIT #
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###############################################################
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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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#%% max_nprocs = 24
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#%% nprocs_to_test = 24
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#%% [NCPU_24]
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#%% files_to_test = tdmft_2_MPI24.abo, tolnlines =1, tolabs =5.0e-07, tolrel = 2.0e-03, fld_options=-medium ;
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#%% [extra_info]
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#%% authors = B. Amadon, O. Gingras
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#%% keywords = DMFT, CTQMC
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#%% description = Tutorial DFT+DMFT on SrVO3
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#%%<END TEST_INFO>
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