The CP2K project : input section PDOS

Section PDOS

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%PRINT%PDOS.

Print out the DOS projected per kind and per angular momentum. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
silent
Level starting at which this proprety is printed
This optional keyword expects a keyword
This keyword behaves as a switch SILENT . Default value: HIGH
valid keywords: ON, OFF, SILENT, LOW, MEDIUM, HIGH, DEBUG
ADD_LAST
ADD_LAST NUMERIC
If the last iteration should be added, and if it should be marked symbolically (with 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.
This optional keyword expects a keyword. Default value: NO
valid keywords: NO, NUMERIC, SYMBOLIC
COMMON_ITERATION_LEVELS
COMMON_ITERATION_LEVELS
How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
This optional keyword expects an integer. Default value: 1
FILENAME
FILENAME ./filename
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.
This optional keyword expects a string. Default value:
LOG_PRINT_KEY
LOG_PRINT_KEY
This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
__CONTROL_VAL
hidden parameter that controls storage, printing,... of the print_key
This optional keyword expects an integer. Default value: 8
COMPONENTS
COMPONENTS
Print out pdos distinguishing all angular momentum components.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
APPEND
APPEND
Append the pdos obtained at different iterations to the pdos output file.By defaut the file is overwritten
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
NLUMO
NLUMO integer
Number of virtual orbitals to be added to the MOS set
This optional keyword expects an integer. Default value: 0
ATOM_LIST
ATOM_LIST {integer} {integer} .. {integer}
Specifies a list of indexes of atoms where to project the DOS
This optional keyword expects a list of integers, and may repeat


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