The CP2K project : input section ATOM

Section ATOM

Index of all sections. This section is located at __ROOT__%ATOM.

Section handling input for atomic calculations. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOMIC_NUMBER
Specify the atomic number
This optional keyword expects an integer. Default value: 1
ELEMENT
ELEMENT char
Specify the element to be calculated
This optional keyword expects a word. Default value: H
RUN_TYPE
RUN_TYPE ENERGY
Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]
This optional keyword expects a keyword. Default value: ENERGY
valid keywords: NONE, ENERGY, BASIS_OPTIMIZATION, PSEUDOPOTENTIAL_OPTIMIZATION
COULOMB_INTEGRALS
COULOMB_INTEGRALS analytic
Method to calculate Coulomb integrals
This optional keyword expects a keyword. Default value: NUMERIC
valid keywords: ANALYTIC, SEMI_ANALYTIC, NUMERIC
EXCHANGE_INTEGRALS
COULOMB_INTEGRALS analytic
Method to calculate Exchange integrals
This optional keyword expects a keyword. Default value: NUMERIC
valid keywords: ANALYTIC, SEMI_ANALYTIC, NUMERIC
CORE
CORE 1s2 ... or CORE [Ne]
Specifies the core electrons for a pseudopotential
This required keyword expects a list of words
ELECTRON_CONFIGURATION
ELECTRON_CONFIGURATION [Ne] 3s2 ...
Specifies the electron configuration
This required keyword expects a list of words, and may repeat
MAX_ANGULAR_MOMENTUM
MAX_ANGULAR_MOMENTUM 3
Specifies the largest angular momentum calculated [0-3]
This optional keyword expects an integer. Default value: 3
CALCULATE_STATES
CALCULATE_STATES 5 5 5 3
Specifies the number of states calculated per l value
This optional keyword expects a list of integers. Default value: 0


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