FINAL_STRUCTURE

Controls the dumping of the final geometry and cell for optimization tasks. Currently CIF and XYZ formats are available, as controlled independently by PRINT_CIF and PRINT_XYZ respectively, with the same file name except for extension suffix. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: LOW
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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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:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

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COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS

Description: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)

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FILENAME

Type: string
Default: FINAL
Usage: FILENAME ./filename

Description: 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.

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LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)

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PRINT_ATOM_KIND

Type: logical
Default: F
Lone keyword: T
Usage: PRINT_ATOM_KIND {LOGICAL}

Description: Write the atom kind given in the subsys section instead of the element symbol in the extended XYZ file.

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PRINT_CIF

Type: logical
Default: T
Lone keyword: T
Usage: PRINT_CIF T

Description: Print the final structure as CIF. Currently the structure will always be dumped with the asymmetric space group P 1 as a triclinic system with a single symmetry-equivalent position x, y, z for all atoms. All fractional coordinates are in the range [0,1] and all occupancies are unity.

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PRINT_XYZ

Type: logical
Default: T
Lone keyword: T
Usage: PRINT_XYZ T

Description: Print the final structure as XYZ. The cell information is available in the comment line according to the extended XYZ specification as the Lattice=... field, and the unit is angstrom for both the cell vectors and the atomic coordinates.

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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