diff --git a/Fe/Fe.abi b/Fe/Fe.abi new file mode 100644 index 0000000..608fc9e --- /dev/null +++ b/Fe/Fe.abi @@ -0,0 +1,102 @@ +############################################################## +###### This is an ABINIT input for BCC iron ###### +###### It only works with a developer's version for now ###### +###### It will be available in v10.6 ###### +############################################################## + +# Multi_dataset parameters +ndtset 2 # Two datasets +jdtset 1 2 # First one is DFT, second one is DFT+DMFT +getden -1 # DFT+DMFT restarts from DFT density + +############################ +# Structural Parameters +############################ + +# Definition of unit cell + +acell 3*5.44761 # Lattice parameter +rprim -0.5 0.5 0.5 # Primitive cell of BCC lattice + 0.5 -0.5 0.5 + 0.5 0.5 -0.5 + +# Definition of atoms +ntypat 1 # Only one type of atom +znucl 26 # Atomic number of Fe + +natom 1 # Only one atom +typat 1 # Type of atom +xred 0.0 0.0 0.0 # Atom at the center of the unit cell + +# Definition of pseudopotentials +pp_dirpath "$ABI_PSPDIR" # Repository with pseudopotentials +pseudos "26fe.lda2.paw" # LDA pseudopotential + +# Definition of the reciprocal grid +kptopt 1 # Take into account every symmetry +ngkpt 14 14 14 # Size of the Monkhorst-Pack grid +nshiftk 2 # Recommended shifts for BCC +shiftk 0.25 0.25 0.25 + -0.25 -0.25 -0.25 + +############################ +# Energy Parameters +############################ + +ecut 24 # Maximal plane-wave kinetic energy cut-off, in Hartree +pawecutdg 50 # PAW: Energy Cutoff for the Double Grid +nband 20 # Number of bands +occopt 3 # Smearing type: simple Fermi-Dirac scheme +tsmear 300 K # Electronic smearing temperature + +############################ +# DFT Calculation +############################ + +usedmft1 0 # DFT alone +nstep1 100 # Maximal number of iterations for the DFT convergence +tolvrs 1.0d-18 # Tolerance of the density for DFT convergence + +# Definition of the spin properties +nsppol 2 # Spin-polarized +nspden 2 + +############################ +# DMFT Calculation +############################ + +usedmft2 1 # DMFT calculation +nstep2 100 # Maximal number of iterations for the DFT+DMFT convergence +nline2 15 # Number of line minimisations +nnsclo2 10 # Number of non-self consistent loops + +# Definition for DMFT loop +dmftbandi 5 # First KS band included in the projection for Wannier orbitals +dmftbandf 13 # Last KS band included in the projection for Wannier orbitals +dmft_nwli 5000 # Number of Matsubara frequencies +dmft_iter 1 # Number of DMFT loops +dmft_mxsf 0.8 # Mixing of the old and new self-energy at every iterations. +dmft_dc 6 # Double counting type. 6 is non-magnetic AMF. + +# Definition of impurity solver +dmft_solv 7 # TRIQS/CTHYB with full Slater Hamiltonian +dmftqmc_l 4000 # Number of time slices for G(tau) and Delta(tau) +dmftqmc_n 1.d6 # Number of QMC measurements (n_cycles) summed over all CPUs +dmftqmc_therm 100 # Nb of thermalization cycles at the first iteration +dmftctqmc_meas 1000 # Nb of sweeps between each measurement (length_cycle) +dmftctqmc_basis 0 # Cubic basis in order not to have off-diagonal elements +dmft_triqs_off_diag 0 # Only take into account the diagonal elements +dmft_triqs_wmax 1.0 # DLR frequencies in [-wmax,wmax] +dmft_shiftself 1.d-1 # Initial static shift between spin channels of self-energy to start in a magnetic state +dmft_triqs_therm_restart 1 # Nb of thermalization cycles when restarting from the previous iteration + +# Definition of correlations +usepawu1 4 # +usepawu2 14 # Non-magnetic DFT, magnetism only arises from DMFT +dmatpuopt 2 # +lpawu 2 # Angular momentum: apply DMFT on all d orbitals +upawu1 0.00 eV +upawu2 5.5 eV # Values of U (same as K. Haule) +jpawu1 0.00 eV +jpawu2 0.84 eV # Values of J (same as K. Haule) +