WANNIER_CENTERS
Controls the printing of the wannier functions [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: HIGH
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed
Valid values:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
- ADD_LAST
Type: enum
Default: NUMERIC
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
Valid values:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
- CHARGE_BETA
Type: logical
Default: F
Aliases: CHARGE_B
Lone keyword: T
Usage: CHARGE_BETA logicalDescription: Write the MM charges to the BETA field of the PDB file
- CHARGE_EXTENDED
Type: logical
Default: F
Lone keyword: T
Usage: CHARGE_EXTENDED logicalDescription: Write the MM charges to the very last field of the PDB file (starting from column 81)
- CHARGE_OCCUP
Type: logical
Default: F
Aliases: CHARGE_O
Lone keyword: T
Usage: CHARGE_OCCUP logicalDescription: Write the MM charges to the OCCUP field of the PDB file
- COMMON_ITERATION_LEVELS
Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELSDescription: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
- FILENAME
Type: string
Usage: FILENAME ./filenameDescription: controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
- FORMAT
Type: enum
Default: XMOL
Usage: FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ|EXTXYZ)Description: Specifies the format of the output file when IONS+CENTERS is enabled.
Valid values:
ATOMICWrite only the coordinates X,Y,Z without element symbols to a formatted fileDCDWrite the coordinates (no element labels) and the cell information to a binary fileDCD_ALIGNED_CELLLike DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector a is aligned with the x axis and the cell vector b lies in the xy plane. This allows the reconstruction of scaled coordinates from the DCD data only.PDBWrite the atomic information in PDB format to a formatted fileXMOLMostly known as XYZ format, provides in a formatted file: element_symbol X Y ZXYZAlias name for XMOLEXTXYZExtended XYZ format including cell information. For details see ASE and OVITO.
- IONS_CENTERS
Type: logical
Default: F
Lone keyword: T
Usage: IONS+CENTERSDescription: prints out the wannier centers together with the particles
- LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEYDescription: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
- PRINT_ATOM_KIND
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_ATOM_KIND logicalDescription: Write the atom kind given in the subsys section instead of the element symbol. Only valid for the XMOL and EXTXYZ format.
- UNIT
Type: string
Default: angstrom
Usage: UNIT angstromDescription: Specify the unit of measurement for the quantity in output. All available CP2K units can be used.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key