# ---------------------------------------------------------------------------------- # Automatic test: computation of U in CRPA for SrVO3 for t2g and eg orbitals # (symmetry is used) # Parameters are not converged # B. Amadon # # ---------------------------------------------------------------------------------- ndtset 5 jdtset 1 2 3 4 5 paral_kgb 0 prtvol 1 pawprtvol 3 #================================================================================== ############ Parameters common to all DATASETS #================================================================================== ##### CONVERGENCE PARAMETERS nstep 15 nline 5 #Number of LINE minimisations nnsclo 2 #Number of Non-Self Consistent LOops tolvrs 1.0d-15 occopt 3 #OCCupation OPTion tsmear 0.1 eV #Temperature of SMEARing # ##### PHYSICAL PARAMETERS acell 3*6.7605 rprim 1.0 0.0 0.0 #Real space PRIMitive translations 0.0 1.0 0.0 0.0 0.0 1.0 natom 5 ntypat 3 typat 1 2 3 3 3 # 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 znucl 23.0 38.0 8.0 ngkpt 3 3 3 #K - PoinTs grid : Real space LATTice nshiftk 1 #No shift shiftk 0.5 0.5 0.5 istwfk *1 #For all the dataset nsym 0 gw_icutcoul 6 symchi 0 #---------------------------------------------------------------------------- #-- Parameters for screening for different datasets #-- Except for the structure , only the parameters below should be changed #---------------------------------------------------------------------------- nband 25 ecut 4.0 # Maximal kinetic energy cut-off, in Hartree pawecutdg 4.1 # PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=) ecuteps 3.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter. ecutsigx5 3.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value. 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. #gwcomp4 1 #gwencomp4 5.0 # -- Frequencies for dielectric matrix nfreqre4 4 freqremax4 6 eV freqremin4 0 eV nfreqsp5 4 freqspmax5 6 eV freqspmin5 0 eV # -- Parallelism gwpara4 1 gwpara5 2 # necessary for dataset 5 DO NOT CHANGE IT if nsppol=2 # -- Ucrpa: screening ucrpa 2 # The screening will use the Wannier weights to suppress transitions. ucrpa_bands4 12 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. # -- Ucrpa: Wannier functions dmftbandi3 12 # Precise the definition of Wannier functions (also used for DMFT calculations) dmftbandf3 25 # Precise the definition of Wannier functions (also used for DMFT calculations) # -- DFTU: 1st dataset and definition of correlated angular momentum usepawu 1 # DFT+U is used just for printing usefull quantities. dmatpuopt 1 # choose expression of the density matrix lpawu 2 -1 -1 jpawu 0.0 0.0 0.0 eV upawu 0.0 0.0 0.0 eV ##----------------------------------------------------------------------------# # DO not change parameters below this line unless you know what you do. #---------------------------------------------------------------------------- # #================================================================================== ############ FIRST DATASET: First dataset with all the symetries to compute DEnsity #================================================================================== nsym1 0 prtdos2 3 pawprtdos2 2 #================================================================================== ############ SECOND DATASET: Read density and produce wavefunctions with nsym=1 # (useless if symetry is used) #================================================================================== #Bug with the convergence of the DEN file getden2 -1 nnsclo2 5 nline2 5 tolwfr2 1.0d-12 #================================================================================== ############ THIRD DATASET: Read Wfc, produce KSS file and Wannier 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) tolvrs3 1.0d-13 kssform 3 # == LDA+DMFT usedmft3 1 # usefull to compute Wannier functions. dmft_nwlo3 10 dmft_nwli3 20000 dmft_iter3 0 dmft_solv3 2 # usefull to avoid supplementary variables in the input file. #================================================================================== ############ FOURTH DATASET: Calculation of the screening (epsilon^-1 matrix) #================================================================================== optdriver4 3 # Screening calculation getwfk4 -1 # Obtain WFK file from previous dataset nfreqim4 0 gwcalctyp4 2 symsigma 0 upawu4 0 0 0 # necessary if upawu/=0 in the first three datasets as usepawu=1 everywhere # pawoptosc 1 (should be used here, but not used because it is time consuming) #================================================================================== ############ FIFTH DATASET: Calculation of the Self-Energy matrix elements (GW corrections) #================================================================================== upawu5 0 0 0 # necessary if upawu/=0 in the first three datasets optdriver5 4 # Self-Energy calculation getwfk5 3 # Obtain WFK file from dataset 1 getscr5 4 # Obtain SCR file from previous dataset ppmodel 2 # in order to use only one frequency nkptgw5 0 # number of k-point where to calculate the GW correction: all BZ gwcalctyp5 2 # activate HF or ucrpa mqgrid5 300 # Reduced but fine at least for SrVO3 mqgriddg5 300 pp_dirpath "$ABI_PSPDIR" pseudos "23v.paw, 38sr.paw, 8o.paw" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT #%% [files] #%% files_to_test = t78.out, tolnlines= 17, tolabs= 1.5e-3, tolrel= 4.5e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% keywords = GW, cRPA, DMFT #%% authors = B. Amadon #%% description = For SrVO3, compute cRPA screened interaction U in the d-dp(b) model #%% topics = CRPA #%%