############################################################################# # La2CuO4 : Fatbands ############################################################################# ############################################################################# # Structural parameters ############################################################################# acell 3*1 rprim 3.6077606084241 3.6077606084241 -12.478046911766 -3.6077606084241 3.6077606084241 12.478046911766 3.6077606084241 -3.6077606084241 12.478046911766 natom 7 ntypat 3 typat 1 1 2 3 3 3 3 znucl 57 29 8 xcart 0.0000000000 0.0000000000 9.0145301354 3.6077606086 3.6077606086 3.4635167757 0.0000000000 0.0000000000 0.0000000000 0.0000000000 3.6077606086 0.0000000000 3.6077606086 0.0000000000 0.0000000000 0.0000000000 0.0000000000 4.6340316725 3.6077606086 3.6077606086 7.8440152387 # Two datasets: Ground state and Fatbands ndtset 2 jdtset 1 2 # Shared parameters nband 38 nbdbuf 4 # Extra bands easing convergence ecut 10 # Low but sufficient pawecutdg 18 # Low but sufficient occopt 3 # Metal with partially occupied orbitals tsmear 0.01 # Effective temperature pawprtvol 3 nstep 100 nline 3 nnsclo 3 tolwfr 1.0e-6 istwfk *1 ############################################################################# # First dataset: Ground state ############################################################################# ngkpt1 6 6 6 # Coarse but sufficient nshiftk1 1 shiftk1 0.5 0.5 0.5 ############################################################################# # Second dataset: Fatbands for orbital characters ############################################################################# getden2 -1 # Use density of the previous dataset nshiftk2 1 shiftk2 0 0 0 # Non shifted grid # nbandkss2 2 # kssform2 3 pawfatbnd2 2 # Fatbands resolved in L and M pawprtdos2 2 # Useful for abipy prtdos2 3 # Useful for abipy prtdosm2 2 # Useful for abipy iscf2 -2 # Non-self-consistent calculation kptopt2 -4 # Four paths in the band structure ndivk2 10 10 12 3 # Divisions for each paths kptbounds2 0.00000000 0.00000000 0.00000000 # Paths 0.27456608 0.27456608 -0.27456608 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.25000000 0.25000000 0.25000000 pp_dirpath "$ABI_PSPDIR" pseudos "Psdj_paw_pw_std/La.xml, Psdj_paw_pw_std/Cu.xml, Psdj_paw_pw_std/O.xml" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [paral_info] #%% max_nprocs = 4 #%% nprocs_to_test = 4 #%% [NCPU_4] #%% files_to_test = #%% tw90_5_MPI4.abo, tolnlines=5, tolabs=7.00e-05, tolrel=1.10e+00, fld_options=-medium #%% [extra_info] #%% authors = O. Gingras #%% keywords = PAW #%% description = Test interface with Wannier90 (PAW pseudopotentials) #%% #