mirror of https://github.com/abinit/abinit.git
166 lines
6.4 KiB
Plaintext
166 lines
6.4 KiB
Plaintext
# ----------------------------------------------------------------------------------
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# Tutorial: Computation of U in CRPA for SrVO3 for t2g and eg orbitals
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# B. Amadon, R. Outerovitch
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# ----------------------------------------------------------------------------------
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ndtset 4
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jdtset 1 2 3 4
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paral_kgb 0
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prtvol 10
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pawprtvol 3
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prtgsr 0 # GSR file printing produces some unpredictable results
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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 40
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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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tolvrs 1.0d-15
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occopt 3 #OCCupation OPTion
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tsmear 0.1 eV #Temperature of SMEARing
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#
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##### PHYSICAL PARAMETERS
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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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natom 5 ntypat 3 typat 1 2 3 3 3
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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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znucl 23.0 38.0 8.0
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ngkpt 4 4 4 #K - PoinTs grid : Real space LATTice
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nshiftk 1 #No shift
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shiftk
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0.5 0.5 0.5
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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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symchi 0
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symsigma 0 # Default in v9 is 1 but I don't think UCPRA supports it (MG)
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#----------------------------------------------------------------------------
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#-- Parameters for screening for different datasets
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#-- Except for the structure , only the parameters below should be changed
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#----------------------------------------------------------------------------
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nband 50
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ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 20.0 # PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
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#ecutwfn 12.0
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pawoptosc 1 # Choose the Shishkin Kresse way to compute oscillator matrix. In general Arnaud Alouani is much better, but too time consuming for this simple test.
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# -- DFTU: 1st dataset and definition of correlated angular momentum
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usepawu 1 # DFT+U is used just for printing usefull quantities.
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dmatpuopt 1 # choose expression of the density matrix
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lpawu 2 -1 -1
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jpawu 0.0 0.0 0.0 eV
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upawu 0.0 0.0 0.0 eV
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# -- Activate calculation of U and J
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ucrpa 1 # The screening will use the Wannier weights to suppress transitions.
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##----------------------------------------------------------------------------#
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# DO not change parameters below this line unless you know what you do.
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#----------------------------------------------------------------------------
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#
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#==================================================================================
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############ FIRST DATASET: Read Wfc, produce KSS file and Wannier file
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#==================================================================================
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tolvrs1 1.0d-13
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#==================================================================================
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############ SECOND DATASET: Read Wfc, produce KSS file and Wannier file
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#==================================================================================
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getden2 -1
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# == Compute empty bands precisely
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iscf2 -2
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tolwfr2 1.0d-18 # Will stop when this tolerance is achieved
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# == Compute Projected Wannier functions
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plowan_compute2 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 orbitals on each atoms
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plowan_lcalc 2 # Index of the orbitals (2 -> d)
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plowan_projcalc 5 # Projector for the orbitals (see pseudo-potential file)
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#==================================================================================
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############ THIRD DATASET: Calculation of the screening (epsilon^-1 matrix)
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#==================================================================================
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optdriver3 3 # Screening calculation
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gwcalctyp3 2
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getwfk3 -1 # Obtain WFK file from previous dataset
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ecuteps3 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
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# -- Frequencies for dielectric matrix
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nfreqre3 1
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freqremax3 10 eV
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freqremin3 0 eV
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nfreqim3 0
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# -- Ucrpa: screening
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ucrpa_bands3 21 25 # In principle, it is useless for ucrpa=2. It is however still necessary for technical reasons even if is redundant with dmftbandi and dmftbandf.
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plowan_compute3 10 # Read Wannier functions
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# -- Parallelism
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gwpara3 1
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#==================================================================================
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############ FOURTH DATASET: Calculation of the effective interaction (optdriver=4 and gwcalctyp=2 and ucrpa=1)
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#==================================================================================
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optdriver4 4 # Self-Energy calculation
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gwcalctyp4 2 # activate HF or ucrpa
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getwfk4 2 # Obtain WFK file from dataset 1
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getscr4 3 # Obtain SCR file from previous dataset
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ecutsigx4 30.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value.
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plowan_compute4 10 # Read Wannier functions
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# irdscr3 1
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# irdwfk3 1
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# -- Frequencies for
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nfreqsp4 1
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freqspmax4 10 eV
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freqspmin4 0 eV
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nkptgw4 0 # number of k-point where to calculate the GW correction: all BZ
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mqgrid4 300 # Reduced but fine at least for SrVO3
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mqgriddg4 300 # Reduced but fine at least for SrVO3
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# -- Parallelism
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gwpara4 2 # necessary for dataset 3 DO NOT CHANGE IT if nsppol=2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/V.xml, Psdj_paw_pw_std/Sr.xml, Psdj_paw_pw_std/O.xml"
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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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#%% test_chain = tucalc_crpa_2.abi
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#%% [files]
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#%% [shell]
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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 = tucalc_crpa_2_MPI24.abo, tolnlines = 10, tolabs = 5.000e-01, tolrel = 1.100e-02
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#%% [extra_info]
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#%% keywords = LDA, CRPA
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#%% authors = B. Amadon, R. Outerovitch
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#%% description = For SrVO3, compute U
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#%% The results of this test with 24 procs are non-reproducible at present ! See the huge tolerance. There must be a bug ...
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#%%<END TEST_INFO>
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