# Input for PAW1 tutorial # Diamond at experimental volume #Definition of the unit cell acell 3*3.567 angstrom # Lengths of the primitive vectors (exp. param. in angstrom) rprim # 3 orthogonal primitive vectors (FCC lattice) 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 nsym 0 # Automatic detection of symetries #Definition of the atom types and pseudopotentials ntypat 1 # There is only one type of atom znucl 6 # Atomic number of the possible type(s) of atom. Here carbon. pp_dirpath "$ABI_PSPDIR" # Path to the directory were # pseudopotentials for tests are stored pseudos "PseudosTM_pwteter/6c.pspnc" # Name and location of the pseudopotential #pseudos "Pseudodojo_paw_pw_standard/C.xml" # To be uncommented later #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Carbon xred # Location of the atoms: 0.0 0.0 0.0 # Triplet giving the reduced coordinates of atom 1 1/4 1/4 1/4 # Triplet giving the reduced coordinates of atom 2 #Definition of bands and occupation numbers nband 6 # Compute 6 bands (4 occupied, 2 empty) occopt 1 # Automatic generation of occupation numbers, as a semiconductor #Numerical parameters of the calculation : planewave basis set and k point grid ecut 15.0 # Maximal plane-wave kinetic energy cut-off, in Hartree ecutsm 0.5 # Introduce a smooth PW cutoff within an 0.5 Ha region kptopt 1 # Automatic generation of k points, taking into account the symmetry ngkpt 6 6 6 # This is a 6x6x6 grid based on the primitive vectors nshiftk 4 # of the reciprocal space, repeated four times, shiftk # with different shifts: 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #Parameters for the SCF procedure nstep 20 # Maximal number of SCF cycles tolvrs 1.0d-10 # Will stop when, twice in a row, the difference # between two consecutive evaluations of potential residual # differ by less than tolvrs #Miscelaneous parameters prtwf 0 # Do not print wavefunctions prtden 0 # Do not print density prteig 0 # Do not print eigenvalues ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tpaw1_1.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00 #%% output_file = "tpaw1_1.abo" #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW #%% description = #%% Input for PAW1 tutorial #%% Diamond at experimental volume #%%