# H6 Supercell # Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) prtcif 1 # If set to 1, a CIF file is output with the crystallographic data for the present run (cell size shape and atomic positions) ndtset 2 # There will be two datasets here: SCF run and the band structure # Dataset 2 : the band structure iscf2 -2 getden2 -1 # get charge density from the 1st run kptopt2 -5 # band structure plot with 5 intervals ndivk2 10 10 1 10 10 # number of divisors for each interval kptbounds2 0.0 -0.5 0.0 # Y point 0.0 0.0 0.0 # Gamma point 0.0 0.5 0.0 # Y point 0.0 0.0 -0.5 # Z point 0.0 0.0 0.0 # Gamma 0.0 0.0 0.5 # Z point tolwfr2 1.0d-12 enunit2 1 # Will output the eigenenergies in eV #Common input data ixc 2 # 2 => LDA #Starting approximation for the unit cell acell 3.0 6.0 9.0 # [Bohr] rprim 1 0 0 0 1 0 0 0 1 chkprim 0 # do not check for primitive cell #Definition of the atom types and atoms ntypat 1 znucl 1 natom 6 typat 1 1 1 1 1 1 #Atomic positions in REDUCED coordinates xred 0.0 0.0 0.0 0.0 0.0 1/3 0.0 0.0 2/3 0.0 0.5 0.0 0.0 0.5 1/3 0.0 0.5 2/3 # fband 0 # In case fband is 0.0d0, the code computes from the pseudopotential # files and the geometry data contained in the input file, the number # of electrons present in the system. Then, it computes the minimum # number of bands that can accomodate them, and use that value for _nband_ #Definition of the plane wave basis set ecut 10.0 # Maximum kinetic energy cutoff (Hartree) pawecutdg 25 # PAW - Energy CUToff for the Double Grid #Definition of the k-point grid ngkpt 3 2 1 # 3x2x1 Monkhorst-Pack grid nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.0 # Unshifted K-mesh #Definition of the self-consistency procedure diemac 9.0 # Model dielectric preconditioner iscf 7 # PAW compatible Pulay mixing of the potential based on the npulayit previous iterations nstep 999 # Maxiumum number of SCF iterations tolvrs 1.0d-6 # tolerance for potential residual pp_dirpath "$ABI_PSPDIR" pseudos "H-LDA-uspp.paw" #%% #%% [setup] #%% executable = abinit #%% test_chain = tfold2bloch_1.in, tfold2bloch_2.in #%% [files] #%% files_to_test = #%% tfold2bloch_1.out, tolnlines=38, tolabs=2.0e-4, tolrel=2.0e-02 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = O. Rubel #%% keywords = FOLD2BLOCH, PAW #%% description = #%% H6 Supercell #%% Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) #%% Produce WFK file to be analyzed with fold2bloch #%%