# SrVO3, a simple archetypal correlated material # # In this test, we compute the DFT electronic structure of SrVO3 in the first # dataset and then the orbital character of the bands for the t2g and eg # orbitals of the vanadium atom and the p orbitals of the oygen atoms. #Multi-dataset parameters ndtset 2 # Two datasets jdtset 1 2 getden -1 # Second one takes the density of the first #Definition of the unit cell acell 3*7.2605 # Cubic cell with rprim 1.0 0.0 0.0 # real space primitive translation vectors 0.0 1.0 0.0 0.0 0.0 1.0 #Definition of the atom types and pseudopotentials natom 5 # Five atoms ntypat 3 # Three types znucl 23 38 8 # First atom type should be the correlated one V # then, we have Sr and O. typat 1 2 3 3 3 # V Sr O3 xred # This keyword indicates that the location of the atoms # will follow, one triplet of number for each atom. # We use relative distance, along the translational # lattice vectors. 0.00 0.00 0.00 0.50 0.50 0.50 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 pp_dirpath "$ABI_PSPDIR" # This is the path to the directory where # pseudopotentials for tests are stored pseudos "Pseudodojo_paw_pw_standard/V.xml, Pseudodojo_paw_pw_standard/Sr.xml, Pseudodojo_paw_pw_standard/O.xml" # Name and location of the pseudopotentials #Planewave basis set, number of bands and occupations ecut 12.0 # Maximal plane-wave kinetic energy cut-off, in Hartree pawecutdg 20.0 # PAW: Energy Cutoff for the Double Grid nband 30 # Number of bands occopt 3 # Occupation option for metal tsmear 1200 K # Temperature of smearing pawprtvol 3 # Printing additional information #First dataset specific parameters nstep 40 # Number of iterations for the DFT convergence nline 3 # Number of line minimisations nnsclo 3 # Number of non-self consistent loops tolwfr 1.0d-15 # Tolerance of the DFT convergence #K point grid ngkpt 3 3 3 # Reciprocal space vectors are built from # the rprim parameters. This is the size of the # reciprocal k-points. nshiftk 4 # Convergence of the density with regular shifts. shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 istwfk *1 #Second dataset specific parameters nbandkss2 2 kssform2 3 pawfatbnd2 1 # Fatbands, only resolved for total angular momenta iscf2 -2 # kptopt2 -4 # Bandstructure: 4 segments ndivk2 18 20 20 28 # Lengths of each segments kptbounds2 # The four segments of the band structure are # connecting 5 points of the Brillouin zone, # given here. 1/4 1/4 1/4 # R' 0.0 0.0 0.0 # Gamma 1/2 0.0 0.0 # X 1/2 1/2 0.0 # M 0.0 0.0 0.0 # Gamma ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = tdmft_1.abi #%% [files] #%% [paral_info] #%% max_nprocs = 24 #%% nprocs_to_test = 24 #%% [NCPU_24] #%% files_to_test = tdmft_1_MPI24.abo, tolnlines= 12, tolabs= 2.0e-3, tolrel= 2.0e-3, fld_options = -medium #%% [shell] #%% [extra_info] #%% keywords = LDA, FATBANDS #%% authors = B. Amadon, O. Gingras #%% description = For SrVO3, compute band structure #%%