# ---------------------------------------------------------------------------------- # Automatic test: computation of U in CRPA for SrVO3 for t2g and eg orbitals # 1/3 # Parameters are not converged # T. Applencourt and B. Amadon # # ---------------------------------------------------------------------------------- ndtset 3 jdtset 1 2 3 #================================================================================== ############ Parameters common to all DATASETS #================================================================================== ##### CONVERGENCE PARAMETERS nstep 15 nline 5 #Number of LINE minimisations nnsclo 2 #Number of Non-Self Consistent LOops ecut 4.0 # Maximal kinetic energy cut-off, in Hartree pawecutdg 5.0 #(60)PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=) tolvrs 1.0d-15 #mqgrid 3000 #mqgriddg 3000 occopt 3 #OCCupation OPTion tsmear 0.0036749 #Temperature of SMEARing # ##### PHYSICAL PARAMETERS natom 5 ntypat 3 typat 1 2 3 3 3 znucl 23.0 38.0 8.0 # V Sr O*3 xred 0.00 0.00 0.00 #vectors (X) of atom positions in REDuced coordinates 0.50 0.50 0.50 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 acell 3*7.2605 rprim 1.0 0.0 0.0 #Real space PRIMitive translations 0.0 1.0 0.0 0.0 0.0 1.0 ngkpt 2 2 2 #K - PoinTs grid : Real space LATTice nshiftk 1 #No shift shiftk 0 0 0 istwfk *1 #For all the dataset nsym 1 gw_icutcoul 6 nband 27 #================================================================================== ############ FIRST DATASET: First dataset with all the symetries to compute DEnsity #================================================================================== nsym1 0 #================================================================================== ############ SECOND DATASET: Read density and produce wavefunctions with nsym=1 #================================================================================== #Bug with the convergence of the DEN file getden2 -1 nstep2 10 nnsclo2 5 nline2 5 #================================================================================== ############ THIRD DATASET: Read Wfc and produce KSS file #================================================================================== # Definitions of parameters for the calculation of the KSS file getwfk3 -1 nbandkss3 -1 # Number of bands in KSS file (-1 means the maximum possible) kssform 3 # == LDA+DMFT usedmft3 1 dmftbandi3 21 dmftbandf3 25 dmft_nwlo3 100 dmft_nwli3 200000 dmft_iter3 0 dmft_solv3 2 # == DFT+U usepawu 1 # DFT+U is used. dmatpuopt 1 # choose expression of the density matrix lpawu 2 -1 -1 upawu 0.0000000000000000 0.0 0.0 eV f4of2_sla 0.0 0.0 0.0 jpawu 0.0000000000000000 0.0 0.0 eV #================================================================================== ############ FOURTH DATASET: Calculation of the screening (epsilon^-1 matrix) #================================================================================== optdriver4 3 # Screening calculation getwfk4 -1 # Obtain KSS file from previous dataset 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. ecuteps4 3.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter. # ppmfrq4 16.1 eV # Imaginary frequency where to calculate the screening nfreqre4 1 nfreqim4 0 awtr4 1 ucrpa_bands4 21 25 # crpa bands ucrpa4 1 inclvkb4 0 fftgw4 0 #================================================================================== ############ FIFTH DATASET: Calculation of the Self-Energy matrix elements (GW corrections) #================================================================================== optdriver5 4 # Self-Energy calculation ucrpa5 1 # For the calcul of U # getwfk5 3 # Obtain KSS file from dataset 1 irdwfk5 1 # getscr5 4 # Obtain SCR file from previous dataset irdscr5 1 ecutwfn5 2.0 # Planewaves to be used to represent the wavefunctions. It would be ore convenient to keep the default ecut value. ecutsigx5 2.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value. #(the dimension in Sigma_c is controlled by ecuteps) ppmodel 3 # in order to use only one frequency gwcalctyp5 2 nkptgw5 0 # All k-points nfreqsp5 1 freqspmax5 1 eV freqspmin5 0 eV pp_dirpath "$ABI_PSPDIR" pseudos "23v.paw, 38sr.paw, 8o.paw" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT #%% test_chain = t23.in, t24.in, t25.in #%% [files] #%% files_to_test = #%% t23.out, tolnlines= 12, tolabs= 2.0e-3, tolrel= 0.92565, fld_options = -medium #%% [shell] #%% post_commands = #%% ww_cp t23o_DS3_WFK t24i_DS4_WFK; #%% ww_cp t23o_DS3_WFK t25i_DS5_WFK #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = GW, DMFT, FAILS_IFMPI, cRPA #%% authors = T. Applencourt, B. Amadon #%% description = For SrVO3, compute density, WFC and KSS files. #%% topics = CRPA #%%