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. A value of 0 or negative turns off printing for the iteration level. How to handle the last iteration is treated separately in the ADD_LAST keyword outside of this section; each iteration level might print the last iteration even if the corresponding value is set to 0 or negative. If an iteration level is specified that is not present in the flow of the calculation, it is just ignored; switch GLOBAL/ITER_LEVEL_VERBOSITY to NOTICE or STACK to print information about existing iteration levels. [Edit on GitHub]
Keywords
Keyword descriptions
BAND
Type: integer
Default: 1
Usage: BAND <INTEGER>
Description: Iteration level for the BAND calculation steps [Edit on GitHub]
BSSE
Type: integer
Default: 1
Usage: BSSE <INTEGER>
Description: Iteration level for the Basis Set Superposition Error (BSSE) calculation [Edit on GitHub]
CELL_OPT
Type: integer
Default: 1
Usage: CELL_OPT <INTEGER>
Description: Iteration level for the Cell optimization steps. [Edit on GitHub]
EP_LIN_SOLVER
Type: integer
Default: 1
Usage: EP_LIN_SOLVER <INTEGER>
Description: Iteration level for the Energy Perturbation (EP) linear solver [Edit on GitHub]
GEO_OPT
Type: integer
Default: 1
Usage: GEO_OPT <INTEGER>
Description: Iteration level for the Geometry optimization steps. [Edit on GitHub]
JUST_ENERGY
Type: integer
Default: 1
Usage: JUST_ENERGY <INTEGER>
Description: Iteration level for an ENERGY/ENERGY_FORCE calculation. [Edit on GitHub]
MD
Type: integer
Default: 1
Usage: MD <INTEGER>
Description: Iteration level for the MD steps. [Edit on GitHub]
METADYNAMICS
Type: integer
Default: 1
Usage: METADYNAMICS <INTEGER>
Description: Iteration level for the METADYNAMICS steps (number of hills added). [Edit on GitHub]
NEGF_SCF
Type: integer
Default: 1
Usage: NEGF_SCF <INTEGER>
Description: Iteration level for the NEGF SCF steps. [Edit on GitHub]
PINT
Type: integer
Default: 1
Usage: PINT <INTEGER>
Description: Iteration level for the Path integral md steps. [Edit on GitHub]
POWELL_OPT
Type: integer
Default: 1
Usage: POWELL_OPT <INTEGER>
Description: Iteration level for POWELL based optimization steps. [Edit on GitHub]
QS_SCF
Type: integer
Default: 1
Usage: QS_SCF <INTEGER>
Description: Iteration level for the SCF steps. [Edit on GitHub]
REPLICA_EVAL
Type: integer
Default: 1
Usage: REPLICA_EVAL <INTEGER>
Description: Iteration level for the evaluation of the Replica Environment [Edit on GitHub]
ROT_OPT
Type: integer
Default: 1
Usage: ROT_OPT <INTEGER>
Description: Iteration level for the Rotational optimization steps in the Dimer calculation. [Edit on GitHub]
SHELL_OPT
Type: integer
Default: 1
Usage: SHELL_OPT <INTEGER>
Description: Iteration level for the Shell-Core distances optimization steps [Edit on GitHub]
SPLINE_FIND_COEFFS
Type: integer
Default: 1
Usage: SPLINE_FIND_COEFFS <INTEGER>
Description: Iteration level for the solution of the coefficients of the splines [Edit on GitHub]
TDDFT_SCF
Type: integer
Default: 1
Usage: TDDFT_SCF <INTEGER>
Description: Iteration level for the Time-Dependent Density Functional Theory SCF steps. [Edit on GitHub]
XAS_SCF
Type: integer
Default: 1
Usage: XAS_SCF <INTEGER>
Description: Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. [Edit on GitHub]
ROOT
Type: integer
Default: 1
Usage: __ROOT__ <INTEGER>
Description: Iteration level for ROOT (fictitious iteration level) [Edit on GitHub]