The valid formats for structure file are that for VASP and cif format. In the cif files, symmetry operator (_space_group_symop_ or _symmetry_equiv_), atomic label (_atom_site_label), occupancy (_atom_site_occupancy) and fractional positions (_atom_site_fract_) must be included. The name of structure files must be formatted as name.cif or POSCAR_name where tag is used for identification.
VASP structure file format:Primitive Cell 1.000000000 0.0 2.714895 2.714895 2.714895 0.0 2.714895 2.714895 2.714895 0.0 Si 2 Selective dynamics Direct 0.5 0.5 0.5 T T T ! Si1 0.75 0.75 0.75 T T T ! Si1
All of parameters can be tuned in the configuration file as following. The detail for each parameter is explained in Configuration.
config.yaml:directory: submit: ./Submit # the path of structure file or the directory containg structure files output: ./Output # the path of the directory where calculation is conducted done: ./Done # the path of the directory where results are saved error: ./ERROR # the path of the directory where the materials with error are saved src_path: ./src # the path of the directory of AMP2 source codes pot_path_gga: ./pot/PBE # the path of directory for GGA pseudopotential pot_path_lda: ./pot/LDA # the path of directory for LDA pseudopotential program: vasp_std: ./vasp_std # the path of standard version of VASP vasp_gam: ./vasp_gam # the path of gamma-only version of VASP vasp_ncl: ./vasp_ncl # the path of noncollinear version of VASP gnuplot: /gnuplot # the path of executable file for gnuplot mpi_command: mpirun # mpi command (ex. mpirun, mpiexec, ...) calculation: magnetic_ordering: T # On/Off for the calculation to idetify most stable magnetic spin ordering band: T # On/Off for the calculation for band structure and band gap density_of_states: T # On/Off for the calculation for density of states hse_oneshot: T # On/Off for the calculation for HSE@PBE dielectric: T # On/Off for the calculation for dielectric constant effective_mass: T # On/Off for the calculation for effective mass potential_type: GGA # calculation scheme (LDA or GGA) vasp_parallel: npar: 2 # the number of bands that are treated in parallel. It is same to NPAR tag in VASP. kpar: 2 # the number of kpoints that are treated in parallel. It is same to NPAR tag in VASP. cif2vasp: pot_name: # the pseudopotential potential for element. GGA: # (Ex. GGA:\n Ge:Ge_d\n Cu:Cu_pv) LDA: soc_target: # the elements to carry out spin-orbit coupling calculation (Ex. soc_target:\n - Bi\n -Pb) u_value: # U values for PBE+U calculation (Ex. u_value:\n La: 7.5\n Ce: 8.5) hybrid_oneshot: alpha: 0.25 # mixing parameter for hybrid calculation. If "Auto" is set, the mixing parameter is set to be one of permittivity and PBE0 calualation is performed. cutoff_df_dvb: 0.3 # DF/DVB used to classify semiconductor candidates. (See paper) band_structure_correction: True # On/Off for the band structure correction effective_mass: carrier_type: # carrier type of effective mass to be estimated - hole - electron