# ---------------------------------------------------------------------------------- # Tutorial: Computation of U in CRPA for SrVO3 for t2g and eg orbitals # B. Amadon # ---------------------------------------------------------------------------------- ndtset 4 jdtset 1 2 3 4 paral_kgb 0 prtvol 10 pawprtvol 3 #================================================================================== ############ Parameters common to all DATASETS #================================================================================== ##### CONVERGENCE PARAMETERS nstep 40 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*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 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 4 4 4 #K - PoinTs grid : Real space LATTice nshiftk 1 #No shift shiftk 0.5 0.5 0.5 istwfk *1 #For all the dataset nsym 1 gw_icutcoul 6 symchi 0 symsigma 0 # Default in v9 is 1 but I don't think UCPRA supports it (MG) #---------------------------------------------------------------------------- #-- Parameters for screening for different datasets #-- Except for the structure , only the parameters below should be changed #---------------------------------------------------------------------------- nband 50 ecut 12.0 # Maximal kinetic energy cut-off, in Hartree pawecutdg 20.0 # PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=) #ecutwfn 12.0 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. # -- 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 # -- Activate calculation of U and J ucrpa 1 # The screening will use the Wannier weights to suppress transitions. ##----------------------------------------------------------------------------# # DO not change parameters below this line unless you know what you do. #---------------------------------------------------------------------------- # #================================================================================== ############ FIRST DATASET: Read Wfc, produce KSS file and Wannier file #================================================================================== tolvrs1 1.0d-13 #================================================================================== ############ SECOND DATASET: Read Wfc, produce KSS file and Wannier file #================================================================================== getden2 -1 # == Compute empty bands precisely iscf2 -2 nbandkss2 -1 # Number of bands in KSS file (-1 means the maximum possible) kssform 3 nbdbuf2 4 tolwfr2 1.0d-18 # Will stop when this tolerance is achieved # == Compute Projected Wannier functions (as used in DMFT) usedmft2 1 # useful to compute Wannier functions. dmftbandi2 21 # Precise the definition of Wannier functions (also used for DMFT calculations) dmftbandf2 25 # Precise the definition of Wannier functions (also used for DMFT calculations) #================================================================================== ############ THIRD DATASET: Calculation of the screening (epsilon^-1 matrix) #================================================================================== optdriver3 3 # Screening calculation gwcalctyp3 2 getwfk3 -1 # Obtain WFK file from previous dataset ecuteps3 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter. # -- Frequencies for dielectric matrix nfreqre3 1 freqremax3 10 eV freqremin3 0 eV nfreqim3 0 # -- Ucrpa: screening 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. # -- Parallelism gwpara3 1 #================================================================================== ############ FOURTH DATASET: Calculation of the effective interaction (optdriver=4 and gwcalctyp=2 and ucrpa=1) #================================================================================== optdriver4 4 # Self-Energy calculation gwcalctyp4 2 # activate HF or ucrpa getwfk4 2 # Obtain WFK file from dataset 1 getscr4 3 # Obtain SCR file from previous dataset ecutsigx4 30.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value. # irdscr3 1 # irdwfk3 1 # -- Frequencies for nfreqsp4 1 freqspmax4 10 eV freqspmin4 0 eV nkptgw4 0 # number of k-point where to calculate the GW correction: all BZ mqgrid4 300 # Reduced but fine at least for SrVO3 mqgriddg4 300 # Reduced but fine at least for SrVO3 # -- Parallelism gwpara4 2 # necessary for dataset 3 DO NOT CHANGE IT if nsppol=2 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pw_standard/V.xml, Pseudodojo_paw_pw_standard/Sr.xml, Pseudodojo_paw_pw_standard/O.xml" #%% #%% [setup] #%% executable = abinit #%% test_chain = tucrpa_2.in #%% [files] #%% [shell] #%% [paral_info] #%% max_nprocs = 24 #%% nprocs_to_test = 24 #%% [NCPU_24] #%% files_to_test = tucrpa_2_MPI24.out, tolnlines = 6, tolabs = 5.000e-01, tolrel = 1.100e-02 #%% [extra_info] #%% keywords = LDA, CRPA #%% authors = B. Amadon #%% description = For SrVO3, compute U #%% The results of this test with 24 procs are non-reproducible at present ! See the huge tolerance. There must be a bug ... #%%