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database{}

Specification of user defined materials and material parameters.

More information can be found here:

• Zinc blende (cubic crystal system)
• Wurtzite (hexagonal crystal system)

database{


   Specify location of default database containing material parameters:

   default = "../Syntax/database_nnp.in" # (optional) path to database

   Note: This specifier is optional. By default, the program will read in the database that is specified under the path installpath:
        installpath/Syntax/database_nnp.in
   The installpath is the one set by the environment variable NEXTNANO, i.e. installpath = nextnano/2015_08_18.
   If the location of the database file is specified as a command line argument, this has higher priority than the location specified in the input file.
   Example: nextnano++.exe --database D:\nextnano\2018_10_31\nextnano++\Syntax\database_nnp.in ...
   If you run the nextnano++ software via nextnanomat, the material database is passed as a command line argument to the software if a material database file is specified in
    nextnanomat ==> Tools ==> Options ==> Material database ==> nextnano++ database file
    Note that this nextnanomat setting corresponding to a command line argument has higher priority than the setting in the input file for the location of the database file.
    If you want to use the database location as specified in the input file, the database location of nextnanomat must be empty.

   mandatory = "../Syntax/database_nnp.in" # (optional) path to database
   If a mandatory database is defined, the command line argument for the database (--database ...) is ignored.
   This feature can e.g. be used to override the default setting in nextnanomat and to specify different databases in various input files or templates,
   e.g. in conjunction with the feature concatenated string variables one can dynamically switch between different databases in templates.

   binary_zb{                  # optional
      name = GaAs              # required
                               # If there is already a material with the same name, e.g. in the default database or in the database location specified above,
                               # then these parameters will be overwritten by the ones defined below.
                               # If there is no defined material with the same name, then a new material is assumed. Thus one has to define all required parameters.
                               # You can find them here (zincblende, wurtzite) or in the default database database_nnp.in.

      valence = III_V          # optional
    
      lattice_consts{          # optional
         a = 5.65325           # optional
         a_expansion = 3.88e-5 # optional
      }
      ...
   }

   binary_wz{      # optional
      ...
   }

   bowing_zb{      # optional
      ...
   }

   ternary_zb{     # optional
      ...
   }

   ternary2_zb{    # optional
      ...
   }

   bowing_wz{      # optional
      ...
   }

   ternary_wz{     # optional
      ...
   }

   ternary2_wz{    # optional
      ...
   }

   quaternary_zb{  # optional
      ...
   }

   quaternary_wz{  # optional
      ...
   }

   quaternary4_zb{ # optional
      ...
   }

   quaternary4_wz{ # optional
      ...
   }

 
}