mirror of https://github.com/abinit/abinit.git
171 lines
6.7 KiB
Plaintext
171 lines
6.7 KiB
Plaintext
# ----------------------------------------------------------------------------------
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# Automatic test: computation of U in CRPA for SrVO3 for t2g and eg orbitals
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# (symmetry is used)
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# Parameters are not converged
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# B. Amadon
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#
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# ----------------------------------------------------------------------------------
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ndtset 5
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jdtset 1 2 3 4 5
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paral_kgb 0
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prtvol 1
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pawprtvol 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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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*6.7605
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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 3 3 3 #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 0
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gw_icutcoul 6
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symsigma 0
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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 25
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ecut 4.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 4.1 # PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
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ecuteps 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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ecutsigx5 3.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value.
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pawoptosc 2 # 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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#gwcomp4 1
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#gwencomp4 5.0
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# -- Frequencies for dielectric matrix
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nfreqre4 4
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freqremax4 6 eV
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freqremin4 0 eV
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nfreqsp5 4
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freqspmax5 6 eV
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freqspmin5 0 eV
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# -- Parallelism
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gwpara4 1
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gwpara5 2 # necessary for dataset 5 DO NOT CHANGE IT if nsppol=2
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# -- Ucrpa: screening
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ucrpa 1 # The screening will use the Wannier weights to suppress transitions.
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ucrpa_window -5.0 5.0 eV # Exclude a large window of energy
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# (just because it is more stable as the convergence parameters chosen for this automatic test are low)
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# -- Ucrpa: Wannier functions
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plowan_bandi 12 # First band for Wannier functions
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plowan_bandf 25 # Last band for Wannier functionsions)
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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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# -- 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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##----------------------------------------------------------------------------#
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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: First dataset with all the symetries to compute DEnsity
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#==================================================================================
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nsym1 0
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prtdos2 3
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pawprtdos2 2
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#==================================================================================
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############ SECOND DATASET: Read density and produce wavefunctions with nsym=1
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# (useless if symetry is used)
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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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nnsclo2 5
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nline2 5
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tolwfr2 1.0d-12
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#==================================================================================
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############ THIRD DATASET: Read Wfc, produce KSS file and Wannier 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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tolvrs3 1.0d-13
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kssform 3
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# == Wannier Functions
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plowan_compute3 1 # Activate the computation of Wannier functionsplowan_compute3 1
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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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plowan_compute4 10 # Read Wannier functions
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nfreqim4 0
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gwcalctyp4 2
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upawu4 0 0 0 # necessary if upawu/=0 in the first three datasets as usepawu=1 everywhere
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symchi 0
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# pawoptosc 1 (should be used here, but not used because it is time consuming)
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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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upawu5 0 0 0 # necessary if upawu/=0 in the first three datasets
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optdriver5 4 # Self-Energy calculation
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getwfk5 3 # Obtain KSS file from dataset 1
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plowan_compute5 10 # Read Wannier functions
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getscr5 4 # Obtain SCR file from previous dataset
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ppmodel 2 # in order to use only one frequency
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nkptgw5 0 # number of k-point where to calculate the GW correction: all BZ
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gwcalctyp5 2 # activate HF or ucrpa
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mqgrid5 300 # Reduced but fine at least for SrVO3
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mqgriddg5 300
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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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#%% [files]
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#%% files_to_test = t79.abo, tolnlines=17, tolabs=1.5e-3, tolrel= 8.0e-3, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% keywords = GW, cRPA, DMFT
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#%% authors = B. Amadon
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#%% description = For SrVO3, compute cRPA screened interaction U by excluding an energy window to compute epsilon
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#%% topics = CalcUJ
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#%%<END TEST_INFO>
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