EACH

This section specifies how often this property is printed. Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored. [Edit on GitHub]

Keywords

• BAND

• BSSE

• CELL_OPT

• EP_LIN_SOLVER

• GEO_OPT

• JUST_ENERGY

• MD

• METADYNAMICS

• NEGF_SCF

• PINT

• POWELL_OPT

• QS_SCF

• REPLICA_EVAL

• ROT_OPT

• SHELL_OPT

• SPLINE_FIND_COEFFS

• TDDFT_SCF

• XAS_SCF

• __ROOT__

Keyword descriptions

BAND

Type: integer
Default: 1
Usage: BAND

Description: Iteration level for the BAND calculation steps

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BSSE

Type: integer
Default: 1
Usage: BSSE

Description: Iteration level for the Basis Set Superposition Error (BSSE) calculation

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CELL_OPT

Type: integer
Default: 1
Usage: CELL_OPT

Description: Iteration level for the Cell optimization steps.

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EP_LIN_SOLVER

Type: integer
Default: 1
Usage: EP_LIN_SOLVER

Description: Iteration level for the Energy Perturbation (EP) linear solver

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GEO_OPT

Type: integer
Default: 1
Usage: GEO_OPT

Description: Iteration level for the Geometry optimization steps.

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JUST_ENERGY

Type: integer
Default: 1
Usage: JUST_ENERGY

Description: Iteration level for an ENERGY/ENERGY_FORCE calculation.

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MD

Type: integer
Default: 1
Usage: MD

Description: Iteration level for the MD steps.

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METADYNAMICS

Type: integer
Default: 1
Usage: METADYNAMICS

Description: Iteration level for the METADYNAMICS steps (number of hills added).

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NEGF_SCF

Type: integer
Default: 1
Usage: NEGF_SCF

Description: Iteration level for the NEGF SCF steps.

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PINT

Type: integer
Default: 1
Usage: PINT

Description: Iteration level for the Path integral md steps.

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POWELL_OPT

Type: integer
Default: 1
Usage: POWELL_OPT

Description: Iteration level for POWELL based optimization steps.

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QS_SCF

Type: integer
Default: 1
Usage: QS_SCF

Description: Iteration level for the SCF steps.

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REPLICA_EVAL

Type: integer
Default: 1
Usage: REPLICA_EVAL

Description: Iteration level for the evaluation of the Replica Environment

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ROT_OPT

Type: integer
Default: 1
Usage: ROT_OPT

Description: Iteration level for the Rotational optimization steps in the Dimer calculation.

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SHELL_OPT

Type: integer
Default: 1
Usage: SHELL_OPT

Description: Iteration level for the Shell-Core distances optimization steps

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SPLINE_FIND_COEFFS

Type: integer
Default: 1
Usage: SPLINE_FIND_COEFFS

Description: Iteration level for the solution of the coefficients of the splines

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TDDFT_SCF

Type: integer
Default: 1
Usage: TDDFT_SCF

Description: Iteration level for the Time-Dependent Density Functional Theory SCF steps.

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XAS_SCF

Type: integer
Default: 1
Usage: XAS_SCF

Description: Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps.

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__ROOT__

Type: integer
Default: 1
Usage: __ROOT__

Description: Iteration level for __ROOT__ (fictitious iteration level)

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