FORCE_MIXING_LABELS
Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels [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: NO
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
- COMMON_ITERATION_LEVELS
Type: integer
Default: 1
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|XMOL|XYZ|EXTXYZ)Description: Specifies the format of the output file for the force mixing labels.
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 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.
- 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.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key