mirror of https://github.com/abinit/abinit.git
127 lines
4.2 KiB
Plaintext
127 lines
4.2 KiB
Plaintext
#Testing CTQMC local susceptibility
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fftalg 112 #only for test
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iomode 3 #only for test
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#Multi_dataset parameters
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ndtset 2 # Two datasets
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jdtset 1 2 # one followed by two
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getwfk -1 # Second one takes the density of first
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pawprtvol 3 # Printing additional information
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prtvol 4 #
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prtden -1 #
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############################
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# Structural Parameters
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############################
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#Definition of unit cell
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acell 3*5.44761 # lattice parameter
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rprim -0.5 0.5 0.5 # Primitive cell
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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#Definition atom
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ntypat 1 # number of different types of atoms
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znucl 26 # z number of atom
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#Definition of the atoms
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natom 1 # number of atom
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typat 1 # type of atom
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xred 0.0 0.0 0.0 # reduced coordinates for primitive cell
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#Definition pseudopotentials
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pp_dirpath "$ABI_PSPDIR" # repository with pseudopotentials
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pseudos "26fe.lda2.paw"
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#Definition of the k-point grid
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kptopt 1
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ngkpt 4 4 4 # 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 2 # Convergence of the density with regular shifts.
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shiftk 0.25 0.25 0.25
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-0.25 -0.25 -0.25
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############################
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# Energy Parameters
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############################
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ecut 20 # Maximal plane-wave kinetic energy cut-off, in Hartree
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pawecutdg 50 # PAW: Energy Cutoff for the Double Grid
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nband 20 # Number of bands
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occopt 3 # Smearing type
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tsmear 3000 K # Electronic smearing temperature
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############################
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# DFT Calculation
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############################
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usedmft1 0 # DFT alone
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nstep1 30 # Number of iterations for the DFT convergence
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tolvrs 1.0d-10 # Tolerance of the density for DFT convergence
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#Definition of the spin properties
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nsppol 1 # No spin-polarization
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nspden 1 # No Scalar magnetism
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nspinor 1 # No Spin-orbit
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spinat 0 0 0 # Magnetization vector
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############################
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# DMFT Calculation
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############################
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usedmft2 1 # DMFT calculation
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nstep2 1 # Number of iterations for the DFT+DMFT convergence
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nline2 5 # Number of line minimisations
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nnsclo2 5 # Number of non-self consistent loops
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#Definition for DMFT loop
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dmftbandi 5 # First KS band included in the projection for Wannier orbitals
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dmftbandf 13 # Last KS band included in the projection for Wannier orbitals
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dmft_nwlo 500 # Logarythmic frequency mesh
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dmft_nwli 100000 # Linear frequency 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 5 # Double counting type. 1 is Fully Localized Limit (FLL)
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dmftqmc_seed 2
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#Definition of impurity solver
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dmft_solv = 5 # CT-QMC solver in density-density approximation
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dmftqmc_l 200 # Number of time slices for G(tau).
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dmftqmc_n 1.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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dmftctqmc_config 2 # Activate Histogram and spin susceptibility
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#Definition of DFT+U
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usepawu1 4 #
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usepawu2 14 #
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dmatpuopt 2 #
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lpawu 2 # Angular momentum for the projected Hamiltonian
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upawu1 0.00 eV
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upawu2 5.5 eV # Values of U for each angular momentum
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jpawu1 0.00 eV
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jpawu2 0.84 eV # Values of J
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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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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#%% t100_MPI10o_DS2_LocalSpinSuscept_atom_01.dat, tolnlines =0, tolabs =0.01, tolrel = 0.01, fld_options=-medium
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#%% [extra_info]
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#%% authors = F. Gendron
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#%% keywords = DMFT, CTQMC
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#%% description = Test local susceptibility from CTQMC at scalar level. Not realistic
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#%% topics = DMFT
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#%%<END TEST_INFO>
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