# H6 Supercell # Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z), and computes the band structure. 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 variables #Definition of 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, as we are specifically using a supercell in this tutorial. #Definition of the atom types and pseudopotentials ntypat 1 znucl 1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pw_standard/H.xml" #Definition of the atoms natom 6 typat 1 1 1 1 1 1 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 #Numerical parameters of the calculation : planewave basis set and k point grid ecut 20.0 # Maximum kinetic energy cutoff (Hartree) pawecutdg 40 # PAW - Energy CUToff for the Double 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 #Parameters for the SCF procedure diemac 9.0 # Model dielectric preconditioner nstep 100 # Maximum number of SCF iterations tolvrs 1.0d-6 # tolerance for potential residual ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = tfold2bloch_1.abi, tfold2bloch_2.abi #%% [files] #%% files_to_test = #%% tfold2bloch_1.abo, 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) #%% Produces a WFK file to be analyzed with fold2bloch #%%