E_DENSITY_CUBE
Controls the printing of cube files with the electronic density and, for LSD calculations, the spin density. [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
- APPEND
Type: logical
Default: F
Lone keyword: TDescription: append the cube files when they already exist
- 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)
- DENSITY_INCLUDE
Type: enum
Default: TOTAL_HARD_APPROX
Usage: DENSITY_INCLUDE TOTAL_HARD_APPROXDescription: Which parts of the density to include. In GAPW the electronic density is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) is to approximate the hard density as a spherical gaussian and to print the smooth density accurately. This avoids potential artefacts originating from the hard density. If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the soft density being printed. In GPW these options have no effect and the cube file will only contain the valence electron density.
Valid values:
TOTAL_HARD_APPROXPrint (hard+soft) density where the hard components shape is approximatedTOTAL_DENSITYPrint (hard+soft) density. Only has an effect if PAW atoms are present. NOTE: The total in real space might exhibit unphysical features like spikes due to the finite and thus truncated g vectorSOFT_DENSITYPrint only the soft density
- 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.
- 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)
- NGAUSS
Type: integer
Default: 12
Usage: NGAUSS 10Description: Number of Gaussian functions used in the expansion of atomic (core) density
- STRIDE
Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 2 2 2Description: The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
- XRD_INTERFACE
Type: logical
Default: F
Lone keyword: TDescription: It activates the print out of exponents and coefficients for the Gaussian expansion of the core densities, based on atom calculations for each kind. The resulting core dansities are needed to compute the form factors. If GAPW the local densities are also given in terms of a Gaussian expansion, by fitting the difference between local-fhard and local-soft density for each atom. In this case the keyword SOFT_DENSITY is enabled.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key