mirror of https://github.com/abinit/abinit.git
151 lines
5.6 KiB
Plaintext
151 lines
5.6 KiB
Plaintext
# ----------------------------------------------------------------------------------
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# Automatic test: computation of U in CRPA for SrVO3 for t2g and eg orbitals
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# 1/3
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# Parameters are not converged
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# T. Applencourt and B. Amadon
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#
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# ----------------------------------------------------------------------------------
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ndtset 3
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jdtset 1 2 3
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#==================================================================================
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############ Parameters common to all DATASETS
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#==================================================================================
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##### CONVERGENCE PARAMETERS
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nstep 15
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nline 5 #Number of LINE minimisations
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nnsclo 2 #Number of Non-Self Consistent LOops
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ecut 4.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 5.0 #(60)PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
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tolvrs 1.0d-15
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#mqgrid 3000
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#mqgriddg 3000
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occopt 3 #OCCupation OPTion
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tsmear 0.0036749 #Temperature of SMEARing
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#
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##### PHYSICAL PARAMETERS
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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 #vectors (X) of atom positions in REDuced coordinates
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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 #Real space PRIMitive translations
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0.0 1.0 0.0
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0.0 0.0 1.0
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ngkpt 2 2 2 #K - PoinTs grid : Real space LATTice
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nshiftk 1 #No shift
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shiftk
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0 0 0
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istwfk *1
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#For all the dataset
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nsym 1
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gw_icutcoul 6
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nband 27
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#==================================================================================
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############ FIRST DATASET: First dataset with all the symetries to compute DEnsity
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#==================================================================================
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nsym1 0
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#==================================================================================
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############ SECOND DATASET: Read density and produce wavefunctions with nsym=1
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#==================================================================================
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#Bug with the convergence of the DEN file
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getden2 -1
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nstep2 10
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nnsclo2 5
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nline2 5
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#==================================================================================
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############ THIRD DATASET: Read Wfc and produce KSS file
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#==================================================================================
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# Definitions of parameters for the calculation of the KSS file
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getwfk3 -1
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nbandkss3 -1 # Number of bands in KSS file (-1 means the maximum possible)
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kssform 3
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# == Compute Projected Wannier functions
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plowan_compute3 1 # Activate the computation of Wannier functions
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plowan_bandi 21 # First band for Wannier functions
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plowan_bandf 25 # Last band for Wannier functions
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plowan_natom 1 # Number of atoms
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plowan_iatom 1 # Index of atoms
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plowan_nbl 1 # Number of the orbitals
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plowan_lcalc 2 # Index of the orbitals (2 -> d)
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plowan_projcalc 7 # Projector for the orbitals
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# == DFT+U
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usepawu 1 # DFT+U is used.
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dmatpuopt 1 # choose expression of the density matrix
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lpawu 2 -1 -1
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upawu 0.0000000000000000 0.0 0.0 eV
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f4of2_sla 0.0 0.0 0.0
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jpawu 0.0000000000000000 0.0 0.0 eV
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#==================================================================================
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############ FOURTH DATASET: Calculation of the screening (epsilon^-1 matrix)
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#==================================================================================
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optdriver4 3 # Screening calculation
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getwfk4 -1 # Obtain KSS file from previous dataset
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ecutwfn4 3.0 # Cut-off energy of the planewave set to represent the wavefunctions. It would be more convenient to keep the default ecut value.
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ecuteps4 3.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
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# ppmfrq4 16.1 eV # Imaginary frequency where to calculate the screening
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nfreqre4 1
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nfreqim4 0
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awtr4 1
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ucrpa_bands4 21 25 # crpa bands
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ucrpa4 1
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inclvkb4 0
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fftgw4 0
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#==================================================================================
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############ FIFTH DATASET: Calculation of the Self-Energy matrix elements (GW corrections)
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#==================================================================================
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optdriver5 4 # Self-Energy calculation
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ucrpa5 1 # For the calcul of U
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# getwfk5 3 # Obtain KSS file from dataset 1
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irdwfk5 1
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# getscr5 4 # Obtain SCR file from previous dataset
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irdscr5 1
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ecutwfn5 2.0 # Planewaves to be used to represent the wavefunctions. It would be ore convenient to keep the default ecut value.
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ecutsigx5 2.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value.
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#(the dimension in Sigma_c is controlled by ecuteps)
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ppmodel 3 # in order to use only one frequency
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gwcalctyp5 2
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nkptgw5 0 # All k-points
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nfreqsp5 1
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freqspmax5 1 eV
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freqspmin5 0 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "23v.paw, 38sr.paw, 8o.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_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT
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#%% test_chain = t23.abi, t24.abi, t25.abi
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#%% [files]
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#%% files_to_test =
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#%% t23.abo, tolnlines= 12, tolabs= 2.0e-3, tolrel= 0.92565, fld_options = -medium
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t23o_DS3_WFK t24i_DS4_WFK;
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#%% ww_cp t23o_DS3_WFK t25i_DS5_WFK
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = GW, DMFT, FAILS_IFMPI, cRPA
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#%% authors = T. Applencourt, B. Amadon, R. Outerovitch
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#%% description = For SrVO3, compute density, WFC and KSS files.
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#%% topics = CalcUJ
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#%%<END TEST_INFO>
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