From 17564899fa7f5c5c0fe143b919d3c63f5d176d49 Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)"
Date: Mon, 25 Apr 2016 14:49:54 +0300
Subject: [PATCH] Added parsing of cell periodicity from the the input file.

.gitignore  1 
.../cp2k262/input_data/cp2k_input.xml  159130 
.../cp2k262/input_data/references.html  778 
.../versions/cp2k262/input_data/units.html  82 
.../versions/cp2k262/inputparser.py  26 +
test/examples/Si_bulk8/Si_bulk8.inp  63 +
.../cp2k_2.6.2/XC_functional/b3lyp/b3lyp.inp  48 +
.../cp2k_2.6.2/XC_functional/blyp/blyp.inp  48 +
.../XC_functional/hcth120/hcth120.inp  48 +
.../cp2k_2.6.2/XC_functional/lda/lda.inp  49 +
.../cp2k_2.6.2/XC_functional/olyp/olyp.inp  48 +
.../cp2k_2.6.2/XC_functional/pade/pade.inp  48 +
.../cp2k_2.6.2/XC_functional/pbe/pbe.inp  48 +
.../cp2k_2.6.2/XC_functional/pbe0/pbe0.inp  48 +
.../default/default.inp  48 +
.../default/unittest.out  1430 +
.../none/none.inp  49 +
.../none/unittest.out  1438 +
.../x/unittest.out  1437 +
.../configuration_periodic_dimensions/x/x.inp  49 +
.../xy/unittest.out  1436 +
.../xy/xy.inp  49 +
.../xyz/unittest.out  1435 +
.../xyz/xyz.inp  49 +
.../xz/unittest.out  1436 +
.../xz/xz.inp  49 +
.../y/unittest.out  1436 +
.../configuration_periodic_dimensions/y/y.inp  49 +
.../yz/unittest.out  1435 +
.../yz/yz.inp  49 +
.../z/unittest.out  1436 +
.../configuration_periodic_dimensions/z/z.inp  49 +
.../cp2k_2.6.2/energy_force/si_bulk8.inp  63 +
test/unittests/cp2k_2.6.2/run_tests.py  43 +
test/unittests/cp2k_2.6.2/sic/ad/ad.inp  52 +
.../explicit_orbitals/explicit_orbitals.inp  52 +
.../cp2k_2.6.2/sic/mauri_spz/mauri_spz.inp  52 +
.../cp2k_2.6.2/sic/mauri_us/mauri_us.inp  52 +
test/unittests/cp2k_2.6.2/sic/no/no.inp  49 +
39 files changed, 14196 insertions(+), 159991 deletions()
delete mode 100644 parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/cp2k_input.xml
delete mode 100644 parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/references.html
delete mode 100644 parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/units.html
create mode 100644 test/examples/Si_bulk8/Si_bulk8.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/b3lyp/b3lyp.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/blyp/blyp.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/hcth120/hcth120.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/lda/lda.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/olyp/olyp.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/pade/pade.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/pbe/pbe.inp
create mode 100644 test/unittests/cp2k_2.6.2/XC_functional/pbe0/pbe0.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/default/default.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/default/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/none/none.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/none/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/x/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/x/x.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xy/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xy/xy.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xyz/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xyz/xyz.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xz/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/xz/xz.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/y/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/y/y.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/yz/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/yz/yz.inp
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/z/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/configuration_periodic_dimensions/z/z.inp
create mode 100644 test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
create mode 100644 test/unittests/cp2k_2.6.2/sic/ad/ad.inp
create mode 100644 test/unittests/cp2k_2.6.2/sic/explicit_orbitals/explicit_orbitals.inp
create mode 100644 test/unittests/cp2k_2.6.2/sic/mauri_spz/mauri_spz.inp
create mode 100644 test/unittests/cp2k_2.6.2/sic/mauri_us/mauri_us.inp
create mode 100644 test/unittests/cp2k_2.6.2/sic/no/no.inp
diff git a/.gitignore b/.gitignore
index 5028825..7399d1d 100644
 a/.gitignore
+++ b/.gitignore
@@ 54,7 +54,6 @@ lib/
env/
# CP2K files
*.inp
*.wfn
*.cube
parser/parsercp2k/cp2kparser/versions/**/input_data/*.xml
diff git a/parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/cp2k_input.xml b/parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/cp2k_input.xml
deleted file mode 100644
index 6c90f99..0000000
 a/parser/parsercp2k/cp2kparser/versions/cp2k262/input_data/cp2k_input.xml
+++ /dev/null
@@ 1,159130 +0,0 @@
































































































































]>

 CP2K version 2.6.2
 2015
 ke 4.11.2015 08.48.42 +0200
 svn:15893

 GLOBAL
 Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM

 BLACS_GRID


 
 SQUARE
 Distribution by matrix blocks

 
 ROW
 Distribution by matrix rows

 
 COLUMN
 Distribution by matrix columns


 1

 BLACS_GRID SQUARE
 how to distribute the processors on the 2d grid needed by BLACS (and thus SCALAPACK)
 SQUARE


 BLACS_REPEATABLE

 1

 BLACS_REPEATABLE
 Use a topology for BLACS collectives that is guaranteed to be repeatable on homegeneous architectures
 F
 T


 PREFERRED_DIAG_LIBRARY


 
 SL
 Standard scalapack: syevd

 
 SL2
 Scalapack 2.0: syevr

 
 ELPA
 ELPA


 1

 PREFERRED_DIAG_LIBRARY ELPA
 Specifies the DIAGONALIZATION library. If not availabe ....
 SL


 PREFERRED_FFT_LIBRARY


 
 FFTSG
 Stefan Goedecker''s FFT (FFTSG), always available,will be used in case a FFT lib is specified and not available

 
 FFTW3
 a fast portable FFT library. Recommended.See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.

 
 FFTW
 Same as FFTW3 (for compatability with CP2K 2.3)


 1

 PREFERRED_FFT_LIBRARY FFTW3
 Specifies the FFT library which should be preferred. If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in the same grids, i.e. the subset of grids which all FFT libraries can transform. See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, or older results need to be reproduced. FFTW3 is often (close to) optimal, and well tested with CP2K.
 FFTW3

 Frigo2005
 59



 FFTW_WISDOM_FILE_NAME

 1

 FFTW_WISDOM_FILE_NAME wisdom.dat
 The name of the file that contains wisdom (preplanned FFTs) for use with FFTW3. Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). Note that wisdom is not transferable between different computer (architectures). Wisdom can be generated using the fftwwisdom tool that is part of the fftw installation. cp2k/tools/cp2kwisdom is a script that contains some additional info, and can help to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.
 /etc/fftw/wisdom


 FFTW_PLAN_TYPE


 
 ESTIMATE
 Quick estimate, no runtime measurements.

 
 MEASURE
 Quick measurement, somewhat faster FFTs.

 
 PATIENT
 Measurements trying a wider range of possibilities.

 
 EXHAUSTIVE
 Measurements trying all possibilities  use with caution.


 1

 FFTW_PLAN_TYPE PATIENT
 FFTW can have improved performance if it is allowed to plan with explicit measurements which strategy is best for a given FFT. While a plan based on measurements is generally faster, differences in machine load will lead to different plans for the same input file, and thus numerics for the FFTs will be slightly different from run to run.PATIENT planning is recommended for long ab initio MD runs.
 ESTIMATE

 Frigo2005
 59



 EXTENDED_FFT_LENGTHS

 1

 EXTENDED_FFT_LENGTHS
 Use fft library specific values for the allows number of points in FFTs. The default is to use the internal FFT lengths. For external fft libraries this may create an error at the external library level, because the length provided by cp2k is not supported by the external library. In this case switch on this keyword to obtain, with certain fft libraries, lengths matching the external fft library lengths, or larger allowed grids, or grids that more precisely match a given cutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. A change of FFT library must therefore be considered equivalent to a change of basis, which implies a change of total energy.
 F
 T


 FFT_POOL_SCRATCH_LIMIT

 1

 FFT_POOL_SCRATCH_LIMIT <INTEGER>
 Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit
 15


 ALLTOALL_SGL

 1

 ALLTOALL_SGL YES
 Alltoall communication (FFT) should use single precision
 F
 T


 PRINT_LEVEL
 IOLEVEL


 
 SILENT
 Almost no output

 
 LOW
 Little output

 
 MEDIUM
 Quite some output

 
 HIGH
 Lots of output

 
 DEBUG
 Everything is written out, useful for debugging purposes only


 1

 PRINT_LEVEL HIGH
 How much output is written out.
 MEDIUM


 PROGRAM_NAME
 PROGRAM


 
 ATOM
 Runs single atom calculations

 
 FARMING
 Runs N independent jobs in a single run

 
 TEST
 Do some benchmarking and testing

 
 CP2K
 Runs one of the CP2K package

 
 OPTIMIZE_INPUT
 A tool do optimize parameters in a CP2K input

 
 OPTIMIZE_BASIS
 A tool to create a MOLOPT or ADMM basis for a given set of training structures

 
 TMC
 Runs Tree Monte Carlo algorithm using additional input file(s)

 
 MC_ANALYSIS
 Runs (Tree) Monte Carlo trajectory file analysis

 
 SWARM
 Runs swarm based calculation


 1

 PROGRAM_NAME <STRING>
 Which program should be run
 CP2K


 PROJECT_NAME
 PROJECT

 1

 PROJECT_NAME <STRING>
 Name of the project (used to build the name of the trajectory, and other files generated by the program)
 PROJECT


 OUTPUT_FILE_NAME

 1

 OUTPUT_FILE_NAME {filename}
 Name of the output file. Relevant only if automatically started (through farming for example). If empty uses the project name as basis for it.



 RUN_TYPE


 
 NONE
 Perform no tasks

 
 ENERGY
 Computes energy

 
 ENERGY_FORCE
 Computes energy and forces

 
 MD
 Molecular Dynamics

 
 GEO_OPT
 Geometry Optimization

 
 MC
 Monte Carlo

 
 SPECTRA
 Computes absorption Spectra

 
 DEBUG
 Performs a Debug analysis

 
 BSSE
 Basis set superposition error

 
 LR
 Linear Response

 
 PINT
 Path integral

 
 VIBRATIONAL_ANALYSIS
 Vibrational analysis

 
 BAND
 Band methods

 
 CELL_OPT
 Cell optimization

 
 WFN_OPT
 Alias for ENERGY

 
 WAVEFUNCTION_OPTIMIZATION
 Alias for ENERGY

 
 MOLECULAR_DYNAMICS
 Alias for MD

 
 GEOMETRY_OPTIMIZATION
 Alias for GEO_OPT

 
 MONTECARLO
 Alias for MC

 
 ELECTRONIC_SPECTRA
 Alias for SPECTRA

 
 LINEAR_RESPONSE
 Alias for LR

 
 NORMAL_MODES
 Alias for VIBRATIONAL_ANALYSIS

 
 RT_PROPAGATION
 Real Time propagation run (fixed ionic positions)

 
 EHRENFEST_DYN
 Ehrenfest dynamics (using real time propagation of the wavefunction)

 
 TAMC
 Temperature Accelerated Monte Carlo (TAMC)

 
 TMC
 Tree Monte Carlo (TMC), a presampling MC algorithm

 
 DRIVER
 iPI driver mode


 1

 RUN_TYPE MD
 Type of run that you want to perform Geometry optimization, md, montecarlo,...
 ENERGY_FORCE


 WALLTIME
 WALLTI

 1

 WALLTIME {real} or {HH:MM:SS}
 Maximum execution time for this run. Time in seconds or in HH:MM:SS.



 ECHO_INPUT

 1

 ECHO_INPUT NO
 If the input should be echoed to the output with all the defaults made explicit
 F
 T


 ECHO_ALL_HOSTS

 1

 ECHO_ALL_HOSTS NO
 Echo a list of hostname and pid for all MPI processes.
 F
 T


 TRACE

 1

 TRACE
 If a debug trace of the execution of the program should be written
 F
 T


 TRACE_MASTER

 1

 TRACE_MASTER
 For parallel TRACEd runs: only the master node writes output.
 T
 T


 TRACE_MAX

 1

 TRACE_MAX 100
 Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.
 2147483647


 TRACE_ROUTINES

 1

 TRACE_ROUTINES {routine_name1} {routine_name2} ...
 A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.


 FLUSH_SHOULD_FLUSH

 1

 FLUSH_SHOULD_FLUSH
 Flush output regularly, enabling this option might degrade performance significantly on certain machines.
 T
 T


 CALLGRAPH


 
 NONE
 No callgraph gets written

 
 MASTER
 Only the master process writes his callgraph

 
 ALL
 All processes write their callgraph (into a separate files).


 1

 CALLGRAPH <NONEMASTERALL>
 At the end of the run write a callgraph to file, which contains detailed timing informations. This callgraph can be viewed e.g. with the opensource program kcachegrind.
 NONE
 MASTER


 CALLGRAPH_FILE_NAME

 1

 CALLGRAPH_FILE_NAME {filename}
 Name of the callgraph file, which is writte a the end of the run. If not specified the project name will be used as filename.



 SEED

 1

 SEED <INTEGER>
 Initial seed for the global (pseudo)random number generator to create a stream of normally Gaussian distributed random numbers.
 2000


 SAVE_MEM

 1

 SAVE_MEM
 Some sections of the input structure are deallocated when not needed, and reallocated only when used. This reduces the required maximum memory
 F
 T


 ENABLE_UNSUPPORTED_FEATURES

 1

 ENABLE_UNSUPPORTED_FEATURES <LOGICAL>
 This keywords enables the usage of unsupported features in a release version. It affects ONLY release versions of CP2K (no effects on development versions).
 F
 T


 TIMINGS
 Controls the printing of the timing report at the end of CP2K execution

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 SILENT
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 THRESHOLD

 1

 THRESHOLD <real>
 Specify % of CPUTIME above which the contribution will be inserted in the final timing report (e.g. 0.02 = 2%)
 2.00000000E02


 SORT_BY_SELF_TIME

 1

 SORT_BY_SELF_TIME on
 Sort the final timing report by the average self (exclusive) time instead of the total (inclusive) time of a routine
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 REFERENCES
 Controls the printing of the references relevant to the calculations performed

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 SILENT
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 PROGRAM_RUN_INFO
 controls the printing of initialization controlled by the global section

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 SILENT
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 PRINT
 controls the printing of physical and mathematical constants

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 BASIC_DATA_TYPES

 1


 Controls the printing of the basic data types.
 F
 T


 PHYSCON

 1


 if the printkey is active prints the physical constants
 T
 T


 SPHERICAL_HARMONICS

 1


 if the printkey is active prints the spherical harmonics
 F
 T


 RNG_MATRICES

 1


 Prints the transformation matrices used by the random number generator
 F
 T


 RNG_CHECK

 1


 Performs a check of the global (pseudo)random number generator (RNG) and prints the result
 F
 T


 GLOBAL_GAUSSIAN_RNG

 1


 Prints the initial status of the global Gaussian (pseudo)random number stream which is mostly used for the velocity initialization
 F
 T


 HPM

 1


 if the keyword is active controls the printing of the hpm info (if linked as external library, on IBM only)
 T
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 FM
 Configuration options for the full matrices.

 NROW_BLOCKS

 1


 Defines the number of rows per scalapack block in the creation of block cyclic dense matrices
 32


 NCOL_BLOCKS

 1


 Defines the number of columns per scalapack block in the creation of vlock cyclic dense matrices
 32


 FORCE_BLOCK_SIZE

 1

 FORCE_BLOCK_SIZE
 Ensure for small matrices that the layout is compatible with bigger ones, i.e. no subdivision is performed (can break LAPACK!!!).
 F
 T


 TYPE_OF_MATRIX_MULTIPLICATION


 
 PDGEMM
 Standard scalapack: pdgemm

 
 DBCSR_MM
 DBCSR_MM is employed. This needs local transformation of the matrices


 1

 TYPE_OF_MATRIX_MULTIPLICATION ELPA
 Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems pdgemm is recommended on system with GPU is optimized and can give better performance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The perfomance on GPU's dependes crucially on the BLOCK_SIZES. Make sure optimized kernels are available.
 PDGEMM



 MACHINE_ARCH
 Configuration options for the machine architecture.

 PRINT_RESUME

 1

 PRINT_RESUME TRUE
 Print the compute node architecture number of components.
 F


 PRINT_FULL

 1

 PRINT_FULL TRUE
 Print full machine architecture
 F


 PRINT_BRANCH

 1

 PRINT_BRANCH TRUE
 Print machine architecture component organization.
 F


 PRINT_THREAD

 1

 PRINT_THREAD TRUE
 Print the threads binding in the machine.
 F


 PRINT_THREAD_CUR

 1

 PRINT_THREAD_CUR TRUE
 Print the current threads binding in the machine.
 F


 PRINT_PROC

 1

 PRINT_PROC TRUE
 Print the process binding in the machine.
 F


 SCHED_THREAD

 1

 SCHED_THREAD type (N=none, L=linear, I=interleaved, G=group,M=manual,D=default)
 Enable thread scheduling on the compute node.
 D


 SCHED_MPI

 1

 SCHED_MPI type (N=none, L=linear, I=interleaved, G=group, M=manual, D=Default)
 Enable process scheduling on the compute node.
 D


 MEM_POL

 1

 MEM_POL type (D=default, L=local, I=interleave, M=manual )
 Enable memory binding on the compute node.
 X


 PROCESS

 1

 PROCESS 0 1 2 NMPI
 Core ID for each MPI process of a compute node. It will be used to place the MPI process.
 0


 THREAD

 1

 THREAD 0 1 2 NThreads
 Core ID for each thread of a compute node. It will be used to place the thread.
 0


 MEMORY

 1

 MEMORY 0 1 2 NMPI
 The memory banks ID for each MPI process. It will beuse to set memory bank of the MPI process
 0


 MPI_REORDERING

 1

 MPI_REORDERING type (D=none H=hilbert P=peano N=snake curve R=roundrobin, F=hilbertpeano, S=switch pairs, C=cannon, O=own ordering)
 Apply a global MPI reordering for the run
 N



 DBCSR
 Configuration options for the DBCSR library.

 Borstnik2014
 138


 SUBCOMMUNICATORS

 1

 subcommunicators T
 Use MPI subcommunicators for transfers that are limited to process grid rows and columns.
 T


 COMBINED_TYPES

 1

 combined_types T
 Combine matrix index and data into a single MPI derived data type for communication (avoid using).
 F


 USE_MPI_ALLOCATION

 1

 use_MPI_allocation T
 Allow use of MPIallocated memory for potentially faster network communication.
 T


 MM_STACK_SIZE

 1

 mm_stack_size 1000
 Size of multiplication parameter stack. A negative value leaves the decision up to DBCSR.
 1


 MM_DRIVER


 
 BLAS
 BLAS (requires the BLAS library at link time)

 
 MATMUL
 Fortran MATMUL

 
 SMM
 Library optimised for Small Matrix Multiplies (requires the SMM library at link time)

 
 ACC
 ACC (requires an accelerator backend)


 1

 mm_driver blas
 Select which routines to use for matrix block multiplications.
 SMM


 N_SIZE_MNK_STACKS

 1

 n_size_mnk_stacks 2
 Number of stacks to use for distinct atomic sizes (e.g., 2 for a system of mostly waters). A negative value leaves the decision up to DBCSR.
 1


 USE_COMM_THREAD

 1

 use_comm_thread T
 During multiplication, use a thread to periodically poll MPI to progress outstanding message completions. This is beneficial on systems without a DMAcapable network adapter e.g. Cray XE6.
 T


 MAX_ELEMENTS_PER_BLOCK

 1

 MAX_ELEMENTS_PER_BLOCK 32
 Default block size for turning dense matrices in blocked ones
 32


 COMM_THREAD_LOAD

 1

 comm_thread_load 50
 If a communications thread is used, specify how much multiplication workload (%) the thread should perform in addition to communication tasks. A negative value leaves the decision up to DBCSR.
 1


 MULTREC_LIMIT

 1


 Recursion limit of cache oblivious multrec algorithm.
 512


 ACC
 Configuration options for the ACCDriver.

 PRIORITY_BUFFERS

 1


 Number of transferbuffers associated with high priority streams.
 40


 POSTERIOR_BUFFERS

 1


 Number of transferbuffers associated with low priority streams.
 80


 PRIORITY_STREAMS

 1


 Number of acc streams created with high priority.
 4


 POSTERIOR_STREAMS

 1


 Number of acc streams created with low priority.
 4


 AVOID_AFTER_BUSY

 1


 If enabled, stacks are not processed by the accdriver after it has signaled congestion during a round of flushing. For the next round of flusing the driver is used again.
 F


 MIN_FLOP_PROCESS

 1


 Only process stacks with more than the given number of floatingpoint operations per stackentry (2*m*n*k).
 0


 MIN_FLOP_SORT

 1


 Only sort stacks with more than the given number of floatingpoint operations per stackentry (2*m*n*k). Alternatively, the stacks are roughly ordered through a binningscheme by Peter Messmer.
 4000


 PROCESS_INHOMOGENOUS

 1


 If enabled, inhomogenous stacks are also processed by the acc driver.
 T


 BINNING_NBINS

 1


 Number of bins used when ordering the stacks with the binningscheme.
 4096


 BINNING_BINSIZE

 1


 Size of bins used when ordering the stacks with the binningscheme.
 16





 TEST
 Tests to perform on the supported libraries.

 MEMORY

 1

 MEMORY <REAL>
 Set the maximum amount of memory allocated for a given test (in bytes)
 2.56000000E+08


 COPY

 1

 copy 10
 Tests the performance to copy two vectors.The results of these tests allow to determine the size of the cache of the CPU. This can be used to optimize the performance of theFFTSG library. Tests are repeated the given number of times.
 0


 MATMUL

 1

 matmul 10
 Tests the performance of different kinds of matrix matrix multiply kernels for the F95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested.
 0


 DGEMM

 1

 DGEMM 10
 Tests the performance of different kinds of matrix matrix multiply kernels for the BLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested.
 0


 FFT

 1

 fft 10
 Tests the performance of all available FFT libraries for 3D FFTs Tests are repeated the given number of times.
 0


 ERI

 1

 eri 1
 Tests the performance and correctness of ERI libraries
 0


 CLEBSCH_GORDON
 CLEBSCH

 1

 clebsch_gordon 10
 Tests the ClebschGordon Coefficients. Tests are repeated the given number of times.
 0


 MPI

 1

 mpi 6
 Tests mpi, quickly adapted benchmark code,will ONLY work on an even number of CPUs. comm is the relevant, initialized communicator. This test will produce messages of the size 8*10**requested_size, where requested_size is the value given to this keyword
 0


 RANDOM_NUMBER_GENERATOR
 RNG

 1

 rng 1000000
 Tests the parallel random number generator (RNG)
 0


 GRID_INFORMATION
 Controls the printing of information regarding the PW and RS grid structures (ONLY for TEST run).

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 PROGRAM_RUN_INFO
 controls the printing of tests output

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 SILENT
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 RS_PW_TRANSFER
 Describes how to benchmark the rs_pw_transfer routines.

 GRID

 3

 GRID_DIMENSIONS 128 128 128
 Specify the number of grid points (not all grid points are allowed)
 128 128 128


 HALO_SIZE

 1

 HALO_SIZE 17
 number of grid points of the halo
 17


 N_LOOP

 1

 N_LOOP 100
 Number of rs_pw_transfers being timed
 10


 RS2PW

 1

 rs2pw TRUE
 should the direction be rs2pw (pw2rs otherwise)
 T


 RS_GRID
 Set options that influence how the realspace grids are being distributed in parallel runs.

 DISTRIBUTION_TYPE


 
 AUTOMATIC
 Use heuristic rules to decide between distributed and replicated

 
 DISTRIBUTED
 Force a distributed setup if possible

 
 REPLICATED
 Force a replicated setup


 1

 DISTRIBUTION_TYPE DISTRIBUTED
 Parallelization strategy.
 AUTOMATIC


 DISTRIBUTION_LAYOUT

 3

 DISTRIBUTION_LAYOUT
 Specifies the number of slices in the x, y and z directions.1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.
 1 1 1


 MAX_DISTRIBUTED_LEVEL

 1

 MAX_DISTRIBUTED_LEVEL 1
 If the multigridlevel of a grid is larger than the parameter, it will not be distributed in the automatic scheme.
 2


 LOCK_DISTRIBUTION

 1

 LOCK_DISTRIBUTION TRUE
 Expert use only, only basic QS deals correctly with a nondefault value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.
 T


 MEMORY_FACTOR

 1

 MEMORY_FACTOR 4.0
 A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.
 2.00000000E+00


 HALO_REDUCTION_FACTOR

 1

 HALO_REDUCTION_FACTOR 0.5
 Can be used to reduce the halo of the distributed grid (experimental features).
 1.00000000E+00




 EIGENSOLVER
 Benchmark and test the eigensolver routines.

 N

 1

 N 1024
 Dimension of the square matrix
 256


 N_LOOP

 1

 N_LOOP 10
 Number of operations being timed (useful for small matrices).
 10


 DIAG_METHOD


 
 SYEVD
 (sca)lapacks syevd

 
 SYEVX
 (sca)lapacks syevx


 1

 DIAG_METHOD syevd
 Diagonalization strategy
 SYEVD


 EIGENVALUES

 1

 EIGENVALUES 13
 number of eigenvalues to be computed (all=<0)
 1


 INIT_METHOD


 
 RANDOM
 use a random initial matrix

 
 READ
 read a matrix from file MATRIX


 1

 INIT_METHOD RANDOM
 Initialization approach
 RANDOM



 PW_TRANSFER
 Benchmark and test the pw_transfer routines.

 GRID

 3

 GRID_DIMENSIONS 128 128 128
 Specify the number of grid points (not all grid points are allowed)
 128 128 128


 N_LOOP

 1

 N_LOOP 100
 Number of pw_transfers (backward&forward) being timed
 100


 PW_GRID


 
 SPHERICAL
  not tested

 
 NSFULLSPACE
 tested

 
 NSHALFSPACE
  not tested


 1

 PW_GRID NSFULLSPACE
 What kind of PW_GRID should be employed
 NSFULLSPACE


 PW_GRID_LAYOUT_ALL

 1

 PW_GRID_LAYOUT_ALL
 loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs
 F
 T


 DEBUG

 1

 DEBUG
 Do the FFT in debug mode in all cases
 F
 T


 PW_GRID_LAYOUT

 2

 PW_GRID_LAYOUT
 Expert use only, leave the default...Can be used to set the distribution for raydistributed FFT.
 1 1


 PW_GRID_BLOCKED


 
 FREE
 CP2K will select the optimal value

 
 TRUE
 blocked

 
 FALSE
 not blocked


 1

 PW_GRID_BLOCKED FREE
 Expert use only, leave the default...Can be used to set the distribution in gspace for the pw grids and their FFT.
 FALSE



 CP_FM_GEMM
 Benchmark and test the cp_fm_gemm routines by multiplying C=A*B

 N_LOOP

 1

 N_LOOP 10
 Number of cp_fm_gemm operations being timed (useful for small matrices).
 10


 K

 1

 A 1024
 Dimension 1 of C
 256


 M

 1

 A 1024
 Inner dimension M
 256


 N

 1

 A 1024
 Dimension 2 of C
 256


 NROW_BLOCK

 1

 nrow_block 64
 block_size for rows
 32


 NCOL_BLOCK

 1

 nrow_block 64
 block_size for cols
 32


 ROW_MAJOR

 1

 ROW_MAJOR .FALSE.
 Use a row major blacs grid
 T
 T


 FORCE_BLOCKSIZE

 1

 FORCE_BLOCKSIZE
 Forces the blocksize, even if this implies that a few processes might have no data
 F
 T


 GRID_2D

 2

 GRID_2D 64 16
 Explicitly set the blacs 2D processor layout. If the product differs from the number of MPI ranks, it is ignored and a default nearly square layout is used.
 1 1


 TRANSA

 1

 TRANSA
 Transpose matrix A
 F
 T


 TRANSB

 1

 TRANSB
 Transpose matrix B
 F
 T



 CP_DBCSR
 Benchmark and test the cp_dbcsr routines

 N_LOOP

 1

 N_LOOP 10
 Number of operations being timed (useful for small matrices).
 10


 DATA_TYPE


 
 REAL_4
 Real (Single Precision)

 
 REAL_8
 Real (Double Precision)

 
 COMPLEX_4
 Complex (Single Precision)

 
 COMPLEX_8
 Complex (Double Precision)


 1

 DATA_TYPE real_4
 Data type of the matrices
 REAL_8


 TEST_TYPE


 
 MM
 Run matrix multiplications

 
 ARNOLDI
 Run the Arnoldi eigenvalue routines (acts as check for the matrix vector part as well)

 
 BINARY_IO
 Run binary IO checks


 1

 TEST_TYPE MM
 Which part of DBCSR is tested
 MM


 M

 1

 A 1024
 Dimension 1 of C
 256


 N

 1

 A 1024
 Dimension 2 of C
 256


 K

 1

 A 1024
 Inner dimension M
 256


 TRANSA

 1

 TRANSA
 Transpose matrix A
 F
 T


 TRANSB

 1

 TRANSB
 Transpose matrix B
 F
 T


 BS_M

 1

 BS_M 1 13 2 5
 Row block sizes of C
 1 13 2 15


 BS_N

 1

 BS_N 1 13 2 5
 Column block sizes of C
 1 13 2 15


 BS_K

 1

 BS_K 1 13 2 5
 Block sizes of inner dimension
 1 13 2 15


 ATYPE

 1

 ATYPE N
 Matrix A type
 N


 BTYPE

 1

 BTYPE N
 Matrix B type
 N


 CTYPE

 1

 CTYPE N
 Matrix C type
 N


 NPROC

 1

 NPROC 128 16 1
 Number of processors to test
 0


 KEEPSPARSE

 1

 KEEPSPARSE
 Keep product sparse
 F
 T


 ASPARSITY

 1

 ASPARSITY 70
 Sparsity of A matrix
 0.00000000E+00


 BSPARSITY

 1

 ASPARSITY 80
 Sparsity of B matrix
 0.00000000E+00


 CSPARSITY

 1

 ASPARSITY 90
 Sparsity of C matrix
 0.00000000E+00


 ALPHA

 1

 ALPHA 2.0
 Multiplication factor
 1.00000000E+00


 BETA

 1

 BETA 1.0
 Product premultiplication factor
 0.00000000E+00


 FILTER_EPS

 1

 FILTER_EPS 1.0
 Threshold for onthefly and final filtering.
 1.00000000E+00


 ALWAYS_CHECKSUM

 1

 ALWAYS_CHECKSUM
 perform a checksum after each multiplication
 F
 T




 DEBUG
 Section to setup parameters for debug runs.

 DEBUG_FORCES

 1

 DEBUG_FORCES {LOGICAL}
 Activates the debugging of the atomic forces
 T
 T


 DEBUG_STRESS_TENSOR

 1

 DEBUG_STRESS_TENSOR {LOGICAL}
 Activates the debugging of the stress tensor
 T
 T


 DX

 1

 DX {REAL}
 Increment for the calculation of the numerical derivatives
 1.00000000E03


 EPS_NO_ERROR_CHECK

 1

 EPS_NO_ERROR_CHECK {REAL}
 The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value
 1.00000000E05


 STOP_ON_MISMATCH

 1

 STOP_ON_MISMATCH {LOGICAL}
 Stop the debug run when a mismatch between the numerical and the analytical value is detected
 T
 T


 PROGRAM_RUN_INFO
 Controls the printing of the DEBUG specific output

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 MOTION
 This section defines a set of tool connected with the motion of the nuclei.

 GEO_OPT
 This section sets the environment of the geometry optimizer.

 TYPE


 
 MINIMIZATION
 Performs a geometry minimization.

 
 TRANSITION_STATE
 Performs a transition state optimization.


 1

 TYPE (MINIMIZATIONTRANSITION_STATE)
 Specify which kind of geometry optimization to perform
 MINIMIZATION


 OPTIMIZER
 MINIMIZER


 
 BFGS
 Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix

 
 LBFGS
 Limit memory variant of the above, can also be applied to large systems, not as well finetuned

 
 CG
 conjugate gradients, robust minimizer (depending on the line search) also OK for large systems


 1

 OPTIMIZER {BFGSLBFGSCG}
 Specify which method to use to perform a geometry optimization.
 BFGS

 BYRD1995
 64



 MAX_ITER

 1

 MAX_ITER {integer}
 Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
 200


 MAX_DR

 1

 MAX_DR {real}
 Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
 3.00000000E03
 bohr


 MAX_FORCE

 1

 MAX_FORCE {real}
 Convergence criterium for the maximum force component of the current configuration.
 4.50000000E04
 bohr^1*hartree


 RMS_DR

 1

 RMS_DR {real}
 Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
 1.50000000E03
 bohr


 RMS_FORCE

 1

 RMS_FORCE {real}
 Convergence criterium for the root mean square (RMS) force of the current configuration.
 3.00000000E04
 bohr^1*hartree


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for the GEO_OPT module.
 0


 LBFGS
 Provides parameters to tune the limited memory BFGS (LBFGS) optimization

 BYRD1995
 64


 MAX_H_RANK

 1

 MAX_H_RANK {integer}
 Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.
 5


 MAX_F_PER_ITER

 1

 MAX_F_PER_ITER {integer}
 Maximum number of force evaluations per iteration(used for the line search)
 3


 WANTED_PROJ_GRADIENT

 1

 WANTED_PROJ_GRADIENT {real}
 Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
 1.00000000E16
 internal_cp2k


 WANTED_REL_F_ERROR

 1

 WANTED_REL_F_ERROR {real}
 Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
 1.00000000E16
 internal_cp2k



 CG
 Provides parameters to tune the conjugate gradient optimization

 MAX_STEEP_STEPS

 1

 MAX_STEEP_STEPS {integer}
 Maximum number of steepest descent steps before starting the conjugate gradients optimization.
 0


 RESTART_LIMIT

 1

 RESTART_LIMIT {real}
 Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.
 9.00000000E01


 FLETCHER_REEVES

 1

 FLETCHERREEVES
 Uses FLETCHERREEVES instead of POLAKRIBIERE when using Conjugate Gradients
 F
 T


 LINE_SEARCH
 Provides parameters to tune the line search during the conjugate gradient optimization

 TYPE


 
 NONE
 take fixed lenght steps

 
 2PNT
 extrapolate based on 2 points

 
 3PNT
 extrapolate based on on 3 points

 
 GOLD
 perform 1D golden section search of the minimum (very expensive)

 
 FIT
 perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)


 1

 TYPE GOLD
 1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
 GOLD


 2PNT
 Provides parameters to tune the line search for the two point based line search.

 MAX_ALLOWED_STEP

 1

 MAX_ALLOWED_STEP {real}
 Max allowed value for the line search step.
 2.50000000E01
 internal_cp2k


 LINMIN_GRAD_ONLY

 1

 LINMIN_GRAD_ONLY T
 Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
 F
 T



 GOLD
 Provides parameters to tune the line search for the gold search.

 INITIAL_STEP

 1

 INITIAL_STEP {real}
 Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
 2.00000000E01
 internal_cp2k


 BRACK_LIMIT

 1

 BRACK_LIMIT {real}
 Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
 1.00000000E+02
 internal_cp2k


 BRENT_TOL

 1

 BRENT_TOL {real}
 Tolerance requested during Brent line search in Conjugate Gradients Optimization.
 1.00000000E02
 internal_cp2k


 BRENT_MAX_ITER

 1

 BRENT_MAX_ITER {integer}
 Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
 100





 BFGS
 Provides parameters to tune the BFGS optimization

 TRUST_RADIUS

 1

 TRUST_RADIUS {real}
 Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities
 2.50000000E01
 angstrom


 USE_MODEL_HESSIAN

 1

 USE_MODEL_HESSIAN
 Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases
 T
 T


 USE_RAT_FUN_OPT

 1

 USE_RAT_FUN_OPT
 Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases
 F
 T


 RESTART_HESSIAN

 1

 RESTART_HESSIAN
 Controls the reading of the initial Hessian from file.
 F
 T


 RESTART_FILE_NAME

 1

 RESTART_FILE_NAME {filename}
 Specifies the name of the file used to read the initial Hessian.



 RESTART
 Controls the printing of Hessian Restart file

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 2


 FILENAME

 1

 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 projectnamefilename. 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.
 BFGS


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 TRANSITION_STATE
 Specifies parameters to perform a transition state search

 METHOD


 
 DIMER
 Uses the dimer method to optimize transition states.


 1

 TYPE (DIMER)
 Specify which kind of method to use for locating transition states
 DIMER

 Henkelman1999
 26



 DIMER
 Specifies parameters for Dimer Method

 DR

 1

 DR {real}
 This keyword sets the value for the DR parameter.
 1.00000000E02
 angstrom


 INTERPOLATE_GRADIENT

 1

 INTERPOLATE_GRADIENT {logical}
 This keyword controls the interpolation of the gradient whenever possible during the optimization of the Dimer. The use of this keywords saves 1 evaluation of energy/forces.
 T
 T


 ANGLE_TOLERANCE

 1

 ANGLE_TOL {real}
 This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer.
 8.72664626E02
 rad


 ROT_OPT
 This section sets the environment for the optimization of the rotation of the Dimer.

 OPTIMIZER
 MINIMIZER


 
 BFGS
 Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix

 
 LBFGS
 Limit memory variant of the above, can also be applied to large systems, not as well finetuned

 
 CG
 conjugate gradients, robust minimizer (depending on the line search) also OK for large systems


 1

 OPTIMIZER {BFGSLBFGSCG}
 Specify which method to use to perform a geometry optimization.
 BFGS

 BYRD1995
 64



 MAX_ITER

 1

 MAX_ITER {integer}
 Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
 200


 MAX_DR

 1

 MAX_DR {real}
 Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
 3.00000000E03
 bohr


 MAX_FORCE

 1

 MAX_FORCE {real}
 Convergence criterium for the maximum force component of the current configuration.
 4.50000000E04
 bohr^1*hartree


 RMS_DR

 1

 RMS_DR {real}
 Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
 1.50000000E03
 bohr


 RMS_FORCE

 1

 RMS_FORCE {real}
 Convergence criterium for the root mean square (RMS) force of the current configuration.
 3.00000000E04
 bohr^1*hartree


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for the ROT_OPT module.
 0


 LBFGS
 Provides parameters to tune the limited memory BFGS (LBFGS) optimization

 BYRD1995
 64


 MAX_H_RANK

 1

 MAX_H_RANK {integer}
 Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.
 5


 MAX_F_PER_ITER

 1

 MAX_F_PER_ITER {integer}
 Maximum number of force evaluations per iteration(used for the line search)
 3


 WANTED_PROJ_GRADIENT

 1

 WANTED_PROJ_GRADIENT {real}
 Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
 1.00000000E16
 internal_cp2k


 WANTED_REL_F_ERROR

 1

 WANTED_REL_F_ERROR {real}
 Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
 1.00000000E16
 internal_cp2k



 CG
 Provides parameters to tune the conjugate gradient optimization

 MAX_STEEP_STEPS

 1

 MAX_STEEP_STEPS {integer}
 Maximum number of steepest descent steps before starting the conjugate gradients optimization.
 0


 RESTART_LIMIT

 1

 RESTART_LIMIT {real}
 Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.
 9.00000000E01


 FLETCHER_REEVES

 1

 FLETCHERREEVES
 Uses FLETCHERREEVES instead of POLAKRIBIERE when using Conjugate Gradients
 F
 T


 LINE_SEARCH
 Provides parameters to tune the line search during the conjugate gradient optimization

 TYPE


 
 NONE
 take fixed lenght steps

 
 2PNT
 extrapolate based on 2 points

 
 3PNT
 extrapolate based on on 3 points

 
 GOLD
 perform 1D golden section search of the minimum (very expensive)

 
 FIT
 perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)


 1

 TYPE GOLD
 1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
 GOLD


 2PNT
 Provides parameters to tune the line search for the two point based line search.

 MAX_ALLOWED_STEP

 1

 MAX_ALLOWED_STEP {real}
 Max allowed value for the line search step.
 2.50000000E01
 internal_cp2k


 LINMIN_GRAD_ONLY

 1

 LINMIN_GRAD_ONLY T
 Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
 F
 T



 GOLD
 Provides parameters to tune the line search for the gold search.

 INITIAL_STEP

 1

 INITIAL_STEP {real}
 Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
 2.00000000E01
 internal_cp2k


 BRACK_LIMIT

 1

 BRACK_LIMIT {real}
 Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
 1.00000000E+02
 internal_cp2k


 BRENT_TOL

 1

 BRENT_TOL {real}
 Tolerance requested during Brent line search in Conjugate Gradients Optimization.
 1.00000000E02
 internal_cp2k


 BRENT_MAX_ITER

 1

 BRENT_MAX_ITER {integer}
 Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
 100





 BFGS
 Provides parameters to tune the BFGS optimization

 TRUST_RADIUS

 1

 TRUST_RADIUS {real}
 Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities
 2.50000000E01
 angstrom


 USE_MODEL_HESSIAN

 1

 USE_MODEL_HESSIAN
 Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases
 T
 T


 USE_RAT_FUN_OPT

 1

 USE_RAT_FUN_OPT
 Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases
 F
 T


 RESTART_HESSIAN

 1

 RESTART_HESSIAN
 Controls the reading of the initial Hessian from file.
 F
 T


 RESTART_FILE_NAME

 1

 RESTART_FILE_NAME {filename}
 Specifies the name of the file used to read the initial Hessian.



 RESTART
 Controls the printing of Hessian Restart file

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 2


 FILENAME

 1

 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 projectnamefilename. 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.
 BFGS


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 PRINT
 Controls the printing properties during the dimer rotation optimization run

 PROGRAM_RUN_INFO
 Controls the printing of basic information during the Geometry Optimization

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ROTATIONAL_INFO
 Controls the printing basic info during the cleaning of the rotational degrees of freedom.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 COORDINATES

 1


 Prints atomic coordinates after rotation
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 DIMER_VECTOR
 Specifies the initial dimer vector (used frequently to restart DIMER calculations). If not provided the starting orientation of the dimer is chosen randomly.

 DEFAULT_KEYWORD

 1

 {Real} {Real} {Real}
 Specify on each line the components of the dimer vector.





 PRINT
 Controls the printing properties during a geometry optimization run

 PROGRAM_RUN_INFO
 Controls the printing of basic information during the Geometry Optimization

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 CELL_OPT
 This section sets the environment for the optimization of the simulation cell. Two possible schemes are available: (1) Zero temperature optimization; (2) Finite temperature optimization.

 OPTIMIZER
 MINIMIZER


 
 BFGS
 Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix

 
 LBFGS
 Limit memory variant of the above, can also be applied to large systems, not as well finetuned

 
 CG
 conjugate gradients, robust minimizer (depending on the line search) also OK for large systems


 1

 OPTIMIZER {BFGSLBFGSCG}
 Specify which method to use to perform a geometry optimization.
 BFGS

 BYRD1995
 64



 MAX_ITER

 1

 MAX_ITER {integer}
 Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
 200


 MAX_DR

 1

 MAX_DR {real}
 Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
 3.00000000E03
 bohr


 MAX_FORCE

 1

 MAX_FORCE {real}
 Convergence criterium for the maximum force component of the current configuration.
 4.50000000E04
 bohr^1*hartree


 RMS_DR

 1

 RMS_DR {real}
 Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
 1.50000000E03
 bohr


 RMS_FORCE

 1

 RMS_FORCE {real}
 Convergence criterium for the root mean square (RMS) force of the current configuration.
 3.00000000E04
 bohr^1*hartree


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for the CELL_OPT module.
 0


 TYPE


 
 GEO_OPT
 Performs a geometry optimization (the GEO_OPT section must be defined) between cell optimization steps. The stress tensor is computed at the optimized geometry.

 
 MD
 Performs a molecular dynamics run (the MD section needs must defined) for computing the stress tensor used for the cell optimization.

 
 DIRECT_CELL_OPT
 Performs a geometry and cell optimization at the same time. The stress tensor is computed at every step


 1

 TYPE (GEO_OPTMDDIRECT_CELL_OPT)
 Specify which kind of method to use for the optimization of the simulation cell
 DIRECT_CELL_OPT


 EXTERNAL_PRESSURE

 1

 EXTERNAL_PRESSURE {REAL} .. {REAL}
 Specifies the external pressure (1 value or the full 9 components of the pressure tensor) applied during the cell optimization.
 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+02
 bar


 KEEP_ANGLES

 1

 KEEP_ANGLES TRUE
 Keep angles between the cell vectors constant, but allow the lenghts of the cell vectors to change independently. Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.
 F
 T


 KEEP_SYMMETRY

 1

 KEEP_SYMMETRY yes
 Keep the requested initial cell symmetry (e.g. during a cell optimisation). The initial symmetry must be specified in the &CELL section.
 F
 T


 PRESSURE_TOLERANCE

 1

 PRESSURE_TOLERANCE {REAL}
 Specifies the Pressure tolerance (compared to the external pressure) to achieve during the cell optimization.
 1.00000000E+02
 bar


 LBFGS
 Provides parameters to tune the limited memory BFGS (LBFGS) optimization

 BYRD1995
 64


 MAX_H_RANK

 1

 MAX_H_RANK {integer}
 Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.
 5


 MAX_F_PER_ITER

 1

 MAX_F_PER_ITER {integer}
 Maximum number of force evaluations per iteration(used for the line search)
 3


 WANTED_PROJ_GRADIENT

 1

 WANTED_PROJ_GRADIENT {real}
 Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
 1.00000000E16
 internal_cp2k


 WANTED_REL_F_ERROR

 1

 WANTED_REL_F_ERROR {real}
 Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
 1.00000000E16
 internal_cp2k



 CG
 Provides parameters to tune the conjugate gradient optimization

 MAX_STEEP_STEPS

 1

 MAX_STEEP_STEPS {integer}
 Maximum number of steepest descent steps before starting the conjugate gradients optimization.
 0


 RESTART_LIMIT

 1

 RESTART_LIMIT {real}
 Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.
 9.00000000E01


 FLETCHER_REEVES

 1

 FLETCHERREEVES
 Uses FLETCHERREEVES instead of POLAKRIBIERE when using Conjugate Gradients
 F
 T


 LINE_SEARCH
 Provides parameters to tune the line search during the conjugate gradient optimization

 TYPE


 
 NONE
 take fixed lenght steps

 
 2PNT
 extrapolate based on 2 points

 
 3PNT
 extrapolate based on on 3 points

 
 GOLD
 perform 1D golden section search of the minimum (very expensive)

 
 FIT
 perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)


 1

 TYPE GOLD
 1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
 GOLD


 2PNT
 Provides parameters to tune the line search for the two point based line search.

 MAX_ALLOWED_STEP

 1

 MAX_ALLOWED_STEP {real}
 Max allowed value for the line search step.
 2.50000000E01
 internal_cp2k


 LINMIN_GRAD_ONLY

 1

 LINMIN_GRAD_ONLY T
 Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
 F
 T



 GOLD
 Provides parameters to tune the line search for the gold search.

 INITIAL_STEP

 1

 INITIAL_STEP {real}
 Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
 2.00000000E01
 internal_cp2k


 BRACK_LIMIT

 1

 BRACK_LIMIT {real}
 Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
 1.00000000E+02
 internal_cp2k


 BRENT_TOL

 1

 BRENT_TOL {real}
 Tolerance requested during Brent line search in Conjugate Gradients Optimization.
 1.00000000E02
 internal_cp2k


 BRENT_MAX_ITER

 1

 BRENT_MAX_ITER {integer}
 Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
 100





 BFGS
 Provides parameters to tune the BFGS optimization

 TRUST_RADIUS

 1

 TRUST_RADIUS {real}
 Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities
 2.50000000E01
 angstrom


 USE_MODEL_HESSIAN

 1

 USE_MODEL_HESSIAN
 Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases
 T
 T


 USE_RAT_FUN_OPT

 1

 USE_RAT_FUN_OPT
 Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases
 F
 T


 RESTART_HESSIAN

 1

 RESTART_HESSIAN
 Controls the reading of the initial Hessian from file.
 F
 T


 RESTART_FILE_NAME

 1

 RESTART_FILE_NAME {filename}
 Specifies the name of the file used to read the initial Hessian.



 RESTART
 Controls the printing of Hessian Restart file

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 2


 FILENAME

 1

 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 projectnamefilename. 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.
 BFGS


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 PRINT
 Controls the printing properties during a geometry optimization run

 PROGRAM_RUN_INFO
 Controls the printing of basic information during the Geometry Optimization

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 CELL
 Controls the printing of the cell eveytime a calculation using a new cell is started.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 UNIT

 1

 UNIT angstrom
 Specify the unit of measurement for the quantity in output. All available CP2K units can be used.
 angstrom


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 SHELL_OPT
 This section sets the environment for the optimization of the shellcore distances that might turn to be necessary along a MD run using a shellmodel potential. The optimization procedure is activated when at least one of the shellcore pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.

 OPTIMIZER
 MINIMIZER


 
 BFGS
 Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix

 
 LBFGS
 Limit memory variant of the above, can also be applied to large systems, not as well finetuned

 
 CG
 conjugate gradients, robust minimizer (depending on the line search) also OK for large systems


 1

 OPTIMIZER {BFGSLBFGSCG}
 Specify which method to use to perform a geometry optimization.
 BFGS

 BYRD1995
 64



 MAX_ITER

 1

 MAX_ITER {integer}
 Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
 200


 MAX_DR

 1

 MAX_DR {real}
 Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
 3.00000000E03
 bohr


 MAX_FORCE

 1

 MAX_FORCE {real}
 Convergence criterium for the maximum force component of the current configuration.
 4.50000000E04
 bohr^1*hartree


 RMS_DR

 1

 RMS_DR {real}
 Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
 1.50000000E03
 bohr


 RMS_FORCE

 1

 RMS_FORCE {real}
 Convergence criterium for the root mean square (RMS) force of the current configuration.
 3.00000000E04
 bohr^1*hartree


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for the SHELL_OPT module.
 0


 LBFGS
 Provides parameters to tune the limited memory BFGS (LBFGS) optimization

 BYRD1995
 64


 MAX_H_RANK

 1

 MAX_H_RANK {integer}
 Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.
 5


 MAX_F_PER_ITER

 1

 MAX_F_PER_ITER {integer}
 Maximum number of force evaluations per iteration(used for the line search)
 3


 WANTED_PROJ_GRADIENT

 1

 WANTED_PROJ_GRADIENT {real}
 Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
 1.00000000E16
 internal_cp2k


 WANTED_REL_F_ERROR

 1

 WANTED_REL_F_ERROR {real}
 Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
 1.00000000E16
 internal_cp2k



 CG
 Provides parameters to tune the conjugate gradient optimization

 MAX_STEEP_STEPS

 1

 MAX_STEEP_STEPS {integer}
 Maximum number of steepest descent steps before starting the conjugate gradients optimization.
 0


 RESTART_LIMIT

 1

 RESTART_LIMIT {real}
 Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.
 9.00000000E01


 FLETCHER_REEVES

 1

 FLETCHERREEVES
 Uses FLETCHERREEVES instead of POLAKRIBIERE when using Conjugate Gradients
 F
 T


 LINE_SEARCH
 Provides parameters to tune the line search during the conjugate gradient optimization

 TYPE


 
 NONE
 take fixed lenght steps

 
 2PNT
 extrapolate based on 2 points

 
 3PNT
 extrapolate based on on 3 points

 
 GOLD
 perform 1D golden section search of the minimum (very expensive)

 
 FIT
 perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)


 1

 TYPE GOLD
 1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
 GOLD


 2PNT
 Provides parameters to tune the line search for the two point based line search.

 MAX_ALLOWED_STEP

 1

 MAX_ALLOWED_STEP {real}
 Max allowed value for the line search step.
 2.50000000E01
 internal_cp2k


 LINMIN_GRAD_ONLY

 1

 LINMIN_GRAD_ONLY T
 Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
 F
 T



 GOLD
 Provides parameters to tune the line search for the gold search.

 INITIAL_STEP

 1

 INITIAL_STEP {real}
 Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
 2.00000000E01
 internal_cp2k


 BRACK_LIMIT

 1

 BRACK_LIMIT {real}
 Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
 1.00000000E+02
 internal_cp2k


 BRENT_TOL

 1

 BRENT_TOL {real}
 Tolerance requested during Brent line search in Conjugate Gradients Optimization.
 1.00000000E02
 internal_cp2k


 BRENT_MAX_ITER

 1

 BRENT_MAX_ITER {integer}
 Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
 100





 BFGS
 Provides parameters to tune the BFGS optimization

 TRUST_RADIUS

 1

 TRUST_RADIUS {real}
 Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities
 2.50000000E01
 angstrom


 USE_MODEL_HESSIAN

 1

 USE_MODEL_HESSIAN
 Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases
 T
 T


 USE_RAT_FUN_OPT

 1

 USE_RAT_FUN_OPT
 Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases
 F
 T


 RESTART_HESSIAN

 1

 RESTART_HESSIAN
 Controls the reading of the initial Hessian from file.
 F
 T


 RESTART_FILE_NAME

 1

 RESTART_FILE_NAME {filename}
 Specifies the name of the file used to read the initial Hessian.



 RESTART
 Controls the printing of Hessian Restart file

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 2


 FILENAME

 1

 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 projectnamefilename. 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.
 BFGS


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 PRINT
 Controls the printing properties during a shellcore optimization procedure

 PROGRAM_RUN_INFO
 Controls the printing of basic information during the Optimization

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 MD
 This section defines the whole set of parameters needed perform an MD run.

 ENSEMBLE


 
 NVE
 constant energy (microcanonical)

 
 NVT
 constant temperature and volume (canonical)

 
 NPT_I
 constant temperature and pressure using an isotropic cell

 
 NPT_F
 constant temperature and pressure using a flexible cell

 
 MSST
 simulate steady shock (uniaxial)

 
 MSST_DAMPED
 simulate steady shock (uniaxial) with extra viscosity

 
 HYDROSTATICSHOCK
 simulate steady shock with hydrostatic pressure

 
 ISOKIN
 constant kinetic energy

 
 REFTRAJ
 reading frames from a file called reftraj.xyz (e.g. for property calculation)

 
 LANGEVIN
 langevin dynamics (constant temperature)

 
 NPE_F
 constant pressure ensemble (no thermostat)

 
 NPE_I
 constant pressure ensemble using an isotropic cell (no thermostat)

 
 NVT_ADIABATIC
 adiabatic dynamics in constant temperature and volume ensemble (CAFES)


 1

 ensemble nve
 The ensemble/integrator that you want to use for MD propagation
 NVE

 EVANS1983
 63


 VandeVondele2002
 114


 Minary2003
 62


 Kolafa2004
 96



 STEPS

 1

 steps 100
 The number of MD steps to perform
 3


 TIMESTEP

 1

 timestep 1.0
 The length of an integration step (in case RESPA the large TIMESTEP)
 5.00000000E01
 fs


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for the MD
 0


 TIME_START_VAL

 1

 time_start_val <real>
 The starting timer value for the MD
 0.00000000E+00
 fs


 ECONS_START_VAL

 1

 econs_start_val <real>
 The starting value of the conserved quantity
 0.00000000E+00
 hartree


 TEMPERATURE

 1

 temperature 325.0
 The temperature in K used to initialize the velocities with init and pos restart, and in the NPT/NVT simulations
 3.00000000E+02
 K


 TEMP_TOL
 TEMP_TO
 TEMPERATURE_TOLERANCE

 1

 temp_tol 0.0
 The maximum accepted deviation of the (global) temperaturefrom the desired target temperature before a rescaling of the velocites is performed. If it is 0 no rescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat with a short timeconstant is recommended as a better alternative.
 0.00000000E+00
 K


 TEMP_KIND

 1

 temp_kind LOGICAL
 Compute the temperature per each kind separately
 F
 T


 SCALE_TEMP_KIND

 1

 scale_temp_kind LOGICAL
 When necessary rescale the temperature per each kind separately
 F
 T


 COMVEL_TOL

 1

 comvel_tol 0.1
 The maximum accepted velocity of the center of mass. With ShellModel, comvel may drift if MD%THERMOSTAT%REGION /= GLOBAL
 au_t^1*bohr


 ANGVEL_TOL

 1

 angvel_tol 0.1
 The maximum accepted angular velocity. This option is ignored when the system is periodic. Removes the components of the velocities thatproject on the external rotational degrees of freedom.
 au_t^1*bohr


 ANGVEL_ZERO

 1

 angvel_zero LOGICAL
 Set the initial angular velocity to zero. This option is ignored when the system is periodic or when initial velocities are defined. Technically, the part of the random initial velocities that projects on the external rotational degrees of freedom is subtracted.
 F
 T


 ANNEALING

 1

 annealing <REAL>
 Specifies the rescaling factor for annealing velocities. Automatically enables the annealing procedure. This scheme works only for ensembles that do not have thermostats on particles.
 1.00000000E+00


 ANNEALING_CELL

 1

 ANNEALING_CELL <REAL>
 Specifies the rescaling factor for annealing velocities of the CELL Automatically enables the annealing procedure for the CELL. This scheme works only for ensambles that do not have thermostat on CELLS velocities.
 1.00000000E+00


 DISPLACEMENT_TOL

 1

 DISPLACEMENT_TOL <REAL>
 This keyword sets a maximum atomic displacement in each Cartesian direction.The maximum velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.
 5.29177209E+01
 angstrom


 LANGEVIN
 Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where the atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE Born Oppenheimer MD. To define the regions, the user should use THERMAL_REGION subsection of MOTION%MD. The theory for Langevin MD involving subregions can be found in articles by Kantorovitch et al. All the references can be found in the links below.

 Ricci2003
 95


 Kantorovich2008
 135


 Kantorovich2008b
 136


 GAMMA

 1

 gamma 0.001
 Gamma parameter for the Langevin dynamics (LD)
 0.00000000E+00
 fs^1


 NOISY_GAMMA
 NOISYGAMMA

 1

 Noisy_Gamma 4.0E5
 Imaginary Langevin Friction term for LD with noisy forces.
 0.00000000E+00
 fs^1

 Kuhne2007
 97



 SHADOW_GAMMA
 SHADOWGAMMA

 1

 Shadow_Gamma 0.001
 Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.
 0.00000000E+00
 fs^1

 Kuhne2007
 97




 MSST
 Parameters for MultiScale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503 (2003).

 PRESSURE

 1

 PRESSURE real
 Initial pressure
 0.00000000E+00
 bar


 ENERGY

 1

 ENERGY real
 Initial energy
 0.00000000E+00
 hartree


 VOLUME

 1

 VOLUME real
 Initial volume
 0.00000000E+00
 angstrom^3


 CMASS

 1

 CMASS real
 Effective cell mass
 0.00000000E+00
 m_e


 VSHOCK
 V_SHOCK

 1

 VSHOCK real
 Velocity shock
 0.00000000E+00
 s^1*m


 GAMMA

 1

 GAMMA real
 Damping coefficient for cell volume
 0.00000000E+00
 fs^1



 BAROSTAT
 Parameters of barostat.

 PRESSURE

 1

 PRESSURE real
 Initial pressure
 0.00000000E+00
 bar


 TIMECON

 1

 TIMECON real
 Barostat time constant
 1.00000000E+03
 fs


 TEMPERATURE

 1

 TEMPERATURE real
 Barostat initial temperature. If not set, the ensemble temperature is used instead.
 K


 TEMP_TOL

 1

 TEMP_TOL real
 Maximum oscillation of the Barostat temperature imposed by rescaling.
 0.00000000E+00
 K


 VIRIAL


 
 XYZ


 
 X


 
 Y


 
 Z


 
 XY


 
 XZ


 
 YZ



 1

 VIRIAL (XYZ  X  Y  Z  XY XZ  YZ)
 For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis
 XYZ


 VELOCITY
 The velocities for BAROSTAT used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for BAROSTAT used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 THERMOSTAT
 Specify thermostat type and parameters controlling the thermostat.

 TYPE


 
 SAME_AS_PARTICLE
 Use the same kind of thermostat used for particles.

 
 NOSE
 Uses the NoseHoover thermostat.

 
 CSVR
 Uses the canonical sampling through velocity rescaling.


 1

 thermostat NOSE
 Specify the thermostat used for the constant temperature ensembles.
 SAME_AS_PARTICLE


 NOSE
 paramameters of the Nose Hoover thermostat chain

 NOSE1984
 34


 NOSE1984b
 35


 LENGTH

 1

 length integer
 length of the NoseHoover chain
 3


 YOSHIDA

 1

 Yoshida integer
 order of the yoshida integretor used for the thermostat
 3


 TIMECON

 1

 timecon <REAL>
 timeconstant of the thermostat chain
 1.00000000E+03
 fs


 MTS
 MULTIPLE_TIME_STEPS
 MULT_T_STEPS

 1

 mts integer
 number of multiple timesteps to be used for the NoseHoover chain
 2


 COORD
 The positions for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 FORCE
 The forces for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system




 CSVR
 Parameters of the canonical sampling through velocity rescaling thermostat.

 Bussi2007
 33


 TIMECON

 1

 timecon <REAL>
 Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record




 GLE
 paramameters of the gle thermostat. This section can be generated from https://epflcosmo.github.io/gle4md/index.html?page=matrix

 Ceriotti2009
 99


 Ceriotti2009b
 100


 NDIM

 1

 NDIM 6
 Size of the gle matrix
 5


 A_SCALE

 1

 A_SCALE 0.5
 scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).
 1.00000000E+00
 ps^1


 A_LIST

 1

 A_LIST real real real
 A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_44.acentered on w_0=40 cm^1.
 internal_cp2k


 C_LIST

 1

 C_LIST real real real
 C matrix
 K_e


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record



 S
 The s variable for GLE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify s variable for GLE thermostat




 AD_LANGEVIN
 Parameters of the adaptiveLangevin thermostat.

 Jones2011
 105


 TIMECON_NH

 1

 timecon_nh <REAL>
 Time constant of the NoseHoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 TIMECON_LANGEVIN

 1

 timecon_langevin <REAL>
 Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 CHI
 Information to initialize the AdLangevin thermostat DOF CHI

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF CHI for AdLangevin thermostat.
 fs^1



 MASS
 Information to initialize the AdLangevin thermostat DOF MASS

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF MASS for AdLangevin thermostat.
 fs^1




 PRINT
 Collects all print_keys for thermostat

 THERMOSTAT_INFO
 Controls output information of the corresponding thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMPERATURE
 Controls the output of the temperatures of the regions corresponding to the present thermostat

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ENERGY
 Controls the output of kinetic energy, and potential energy of the defined thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 PRINT
 Collects all print_keys for barostat

 ENERGY
 Controls the output of kinetic energy, and potential energy of the defined barostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 THERMOSTAT
 Specify thermostat type and parameters controlling the thermostat.

 TYPE


 
 NOSE
 Uses the NoseHoover thermostat.

 
 CSVR
 Uses the canonical sampling through velocity rescaling.

 
 GLE
 Uses GLE thermostat

 
 AD_LANGEVIN
 Uses adaptiveLangevin thermostat


 1

 thermostat NOSE
 Specify the thermostat used for the constant temperature ensembles.
 NOSE


 REGION


 
 GLOBAL


 
 MOLECULE


 
 MASSIVE


 
 DEFINED


 
 NONE



 1

 REGION (GLOBALMOLECULEMASSIVEDEFINEDNONE)
 Determines the region each thermostat is attached to.
 GLOBAL


 DEFINE_REGION
 This section provides the possibility to define arbitrary region for the thermostat.

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to thermostat.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecules to thermostat


 MM_SUBSYS
 PROTEIN


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the MM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a MM atom


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
 NONE


 QM_SUBSYS


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the QM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a QM atom


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
 NONE



 NOSE
 paramameters of the Nose Hoover thermostat chain

 NOSE1984
 34


 NOSE1984b
 35


 LENGTH

 1

 length integer
 length of the NoseHoover chain
 3


 YOSHIDA

 1

 Yoshida integer
 order of the yoshida integretor used for the thermostat
 3


 TIMECON

 1

 timecon <REAL>
 timeconstant of the thermostat chain
 1.00000000E+03
 fs


 MTS
 MULTIPLE_TIME_STEPS
 MULT_T_STEPS

 1

 mts integer
 number of multiple timesteps to be used for the NoseHoover chain
 2


 COORD
 The positions for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 FORCE
 The forces for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system




 CSVR
 Parameters of the canonical sampling through velocity rescaling thermostat.

 Bussi2007
 33


 TIMECON

 1

 timecon <REAL>
 Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record




 GLE
 paramameters of the gle thermostat. This section can be generated from https://epflcosmo.github.io/gle4md/index.html?page=matrix

 Ceriotti2009
 99


 Ceriotti2009b
 100


 NDIM

 1

 NDIM 6
 Size of the gle matrix
 5


 A_SCALE

 1

 A_SCALE 0.5
 scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).
 1.00000000E+00
 ps^1


 A_LIST

 1

 A_LIST real real real
 A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_44.acentered on w_0=40 cm^1.
 internal_cp2k


 C_LIST

 1

 C_LIST real real real
 C matrix
 K_e


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record



 S
 The s variable for GLE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify s variable for GLE thermostat




 AD_LANGEVIN
 Parameters of the adaptiveLangevin thermostat.

 Jones2011
 105


 TIMECON_NH

 1

 timecon_nh <REAL>
 Time constant of the NoseHoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 TIMECON_LANGEVIN

 1

 timecon_langevin <REAL>
 Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 CHI
 Information to initialize the AdLangevin thermostat DOF CHI

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF CHI for AdLangevin thermostat.
 fs^1



 MASS
 Information to initialize the AdLangevin thermostat DOF MASS

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF MASS for AdLangevin thermostat.
 fs^1




 PRINT
 Collects all print_keys for thermostat

 THERMOSTAT_INFO
 Controls output information of the corresponding thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMPERATURE
 Controls the output of the temperatures of the regions corresponding to the present thermostat

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ENERGY
 Controls the output of kinetic energy, and potential energy of the defined thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 RESPA
 Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps the order of the respa shells from the slowest to the fastest force evaluation. If force_evals share the same subsys, it's enough then to specify the subsys in the force_eval corresponding at the first index in the multiple_force_eval list. Can be used to speedup classical and ab initio MD simulations.

 TUCKERMAN1992
 129


 Guidon2008
 83


 FREQUENCY

 1

 FREQUENCY <INTEGER>
 The number of reference MD steps between two RESPA corrections.
 5



 SHELL
 Parameters of shell model in adiabatic dynamics.

 TEMPERATURE

 1

 temperature 5.0
 Temperature in K used to control the internal velocities of the coreshell motion
 0.00000000E+00
 K


 TEMP_TOL

 1

 temp_tol 0.0
 Maximum accepted temperature deviation from the expected value, for the internal coreshell motion.If 0, no rescaling is performed
 0.00000000E+00
 K


 NOSE_PARTICLE

 1


 If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal coreshell velocity is needed (TEMP_TOL)
 F
 T


 DISPLACEMENT_SHELL_TOL

 1

 DISPLACEMENT_SHELL_TOL <REAL>
 This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal coreshell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.
 5.29177209E+01
 angstrom


 THERMOSTAT
 Specify thermostat type and parameters controlling the thermostat.

 TYPE


 
 NOSE
 Uses the NoseHoover thermostat.

 
 CSVR
 Uses the canonical sampling through velocity rescaling.

 
 GLE
 Uses GLE thermostat

 
 AD_LANGEVIN
 Uses adaptiveLangevin thermostat


 1

 thermostat NOSE
 Specify the thermostat used for the constant temperature ensembles.
 NOSE


 REGION


 
 GLOBAL


 
 MOLECULE


 
 MASSIVE


 
 DEFINED


 
 NONE



 1

 REGION (GLOBALMOLECULEMASSIVEDEFINEDNONE)
 Determines the region each thermostat is attached to.
 GLOBAL


 DEFINE_REGION
 This section provides the possibility to define arbitrary region for the thermostat.

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to thermostat.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecules to thermostat


 MM_SUBSYS
 PROTEIN


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the MM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a MM atom


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
 NONE


 QM_SUBSYS


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the QM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a QM atom


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
 NONE



 NOSE
 paramameters of the Nose Hoover thermostat chain

 NOSE1984
 34


 NOSE1984b
 35


 LENGTH

 1

 length integer
 length of the NoseHoover chain
 3


 YOSHIDA

 1

 Yoshida integer
 order of the yoshida integretor used for the thermostat
 3


 TIMECON

 1

 timecon <REAL>
 timeconstant of the thermostat chain
 1.00000000E+03
 fs


 MTS
 MULTIPLE_TIME_STEPS
 MULT_T_STEPS

 1

 mts integer
 number of multiple timesteps to be used for the NoseHoover chain
 2


 COORD
 The positions for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 FORCE
 The forces for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system




 CSVR
 Parameters of the canonical sampling through velocity rescaling thermostat.

 Bussi2007
 33


 TIMECON

 1

 timecon <REAL>
 Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record




 GLE
 paramameters of the gle thermostat. This section can be generated from https://epflcosmo.github.io/gle4md/index.html?page=matrix

 Ceriotti2009
 99


 Ceriotti2009b
 100


 NDIM

 1

 NDIM 6
 Size of the gle matrix
 5


 A_SCALE

 1

 A_SCALE 0.5
 scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).
 1.00000000E+00
 ps^1


 A_LIST

 1

 A_LIST real real real
 A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_44.acentered on w_0=40 cm^1.
 internal_cp2k


 C_LIST

 1

 C_LIST real real real
 C matrix
 K_e


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record



 S
 The s variable for GLE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify s variable for GLE thermostat




 AD_LANGEVIN
 Parameters of the adaptiveLangevin thermostat.

 Jones2011
 105


 TIMECON_NH

 1

 timecon_nh <REAL>
 Time constant of the NoseHoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 TIMECON_LANGEVIN

 1

 timecon_langevin <REAL>
 Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
 1.00000000E+03
 fs


 CHI
 Information to initialize the AdLangevin thermostat DOF CHI

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF CHI for AdLangevin thermostat.
 fs^1



 MASS
 Information to initialize the AdLangevin thermostat DOF MASS

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat DOF MASS for AdLangevin thermostat.
 fs^1




 PRINT
 Collects all print_keys for thermostat

 THERMOSTAT_INFO
 Controls output information of the corresponding thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMPERATURE
 Controls the output of the temperatures of the regions corresponding to the present thermostat

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ENERGY
 Controls the output of kinetic energy, and potential energy of the defined thermostat.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1







 ADIABATIC_DYNAMICS
 Parameters used in canonical adiabatic free energy sampling (CAFES).

 VandeVondele2002
 114


 TEMP_FAST

 1

 temp_fast 5.0
 Temperature in K used to control the fast degrees of freedom
 0.00000000E+00
 K


 TEMP_SLOW

 1

 temp_slow 5.0
 Temperature in K used to control the slow degrees of freedom
 0.00000000E+00
 K


 TEMP_TOL_FAST

 1

 temp_tol 0.0
 Maximum accepted temperature deviation from the expected value, for the fast motion.If 0, no rescaling is performed
 0.00000000E+00
 K


 TEMP_TOL_SLOW

 1

 temp_tol 0.0
 Maximum accepted temperature deviation from the expected value, for the slow motion.If 0, no rescaling is performed
 0.00000000E+00
 K


 N_RESP_FAST

 1


 number of respa steps for fast degrees of freedom
 1


 THERMOSTAT_FAST
 Specify thermostat type and parameters controlling the thermostat.

 TYPE


 
 NOSE
 Uses only the NoseHoover thermostat.


 1

 thermostat NOSE
 Specify the thermostat used for the constant temperature ensembles.
 NOSE


 REGION


 
 GLOBAL


 
 MOLECULE


 
 MASSIVE


 
 DEFINED


 
 NONE



 1

 REGION (GLOBALMOLECULEMASSIVEDEFINEDNONE)
 Determines the defined region for fast thermostat
 GLOBAL


 DEFINE_REGION
 This section provides the possibility to define arbitrary region for the fast thermostat.

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to thermostat.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecules to thermostat


 MM_SUBSYS
 PROTEIN


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the MM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a MM atom


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
 NONE


 QM_SUBSYS


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the QM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a QM atom


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
 NONE



 NOSE
 paramameters of the Nose Hoover thermostat chain

 NOSE1984
 34


 NOSE1984b
 35


 LENGTH

 1

 length integer
 length of the NoseHoover chain
 3


 YOSHIDA

 1

 Yoshida integer
 order of the yoshida integretor used for the thermostat
 3


 TIMECON

 1

 timecon <REAL>
 timeconstant of the thermostat chain
 1.00000000E+03
 fs


 MTS
 MULTIPLE_TIME_STEPS
 MULT_T_STEPS

 1

 mts integer
 number of multiple timesteps to be used for the NoseHoover chain
 2


 COORD
 The positions for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 FORCE
 The forces for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system





 THERMOSTAT_SLOW
 Specify thermostat type and parameters controlling the thermostat.

 TYPE


 
 NOSE
 Uses only the NoseHoover thermostat.


 1

 thermostat NOSE
 Specify the thermostat used for the constant temperature ensembles.
 NOSE


 REGION


 
 GLOBAL


 
 MOLECULE


 
 MASSIVE


 
 DEFINED


 
 NONE



 1

 REGION (GLOBALMOLECULEMASSIVEDEFINEDNONE)
 Determines the defined region for slow thermostat
 GLOBAL


 DEFINE_REGION
 This section provides the possibility to define arbitrary region for the slow thermostat.

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to thermostat.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecules to thermostat


 MM_SUBSYS
 PROTEIN


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the MM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a MM atom


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
 NONE


 QM_SUBSYS


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the QM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a QM atom


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
 NONE



 NOSE
 paramameters of the Nose Hoover thermostat chain

 NOSE1984
 34


 NOSE1984b
 35


 LENGTH

 1

 length integer
 length of the NoseHoover chain
 3


 YOSHIDA

 1

 Yoshida integer
 order of the yoshida integretor used for the thermostat
 3


 TIMECON

 1

 timecon <REAL>
 timeconstant of the thermostat chain
 1.00000000E+03
 fs


 MTS
 MULTIPLE_TIME_STEPS
 MULT_T_STEPS

 1

 mts integer
 number of multiple timesteps to be used for the NoseHoover chain
 2


 COORD
 The positions for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system



 MASS
 The masses for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system



 FORCE
 The forces for NOSE HOOVER used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify masses of the system






 VELOCITY_SOFTENING
 A method to initialize the velocities along lowcurvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring basins. In each iteration the forces are calculated at a point y, which is slightly displaced from the current positions x in the direction of the original velocities v. The velocities are then updated with the force component F_t, which is perpendicular to N. N = v / v; y = x + delta * N; F_t = F(y)  〈 F(y)  N 〉 * N; v' = v + alpha * F_t

 STEPS

 1


 Number of softening iterations performed. Typical values are around 40 steps.
 0


 DELTA

 1


 Displacement used to obtain y.
 1.00000000E01


 ALPHA

 1


 Mixing factor used for updating velocities.
 1.50000000E01



 REFTRAJ
 Loads an external trajectory file and performs analysis on the loaded snapshots.

 TRAJ_FILE_NAME

 1

 TRAJ_FILE_NAME <CHARACTER>
 Specify the filename where the trajectory is stored.
 reftraj.xyz


 CELL_FILE_NAME

 1

 CELL_FILE_NAME <CHARACTER>
 Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles).
 reftraj.cell


 VARIABLE_VOLUME

 1


 Enables the possibility to read a CELL file with information on the CELL size during the MD.
 F
 T


 FIRST_SNAPSHOT

 1

 FIRST_SNAPSHOT <INTEGER>
 Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run
 1


 LAST_SNAPSHOT

 1

 LAST_SNAPSHOT
 Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run
 0


 STRIDE

 1

 STRIDE
 Stride in number of snapshot for the reftraj analysis
 1


 EVAL_ENERGY_FORCES

 1


 Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run
 F
 T


 MSD
 Loads an external trajectory file and performs analysis on the loaded snapshots.

 SECTION_PARAMETERS

 1

 &MSD T
 controls the activation of corelevel spectroscopy simulations
 F
 T


 REF0_FILENAME

 1

 REF0_FILENAME <CHARACTER>
 Specify the filename where the initial reference configuration is stored.



 MSD_PER_KIND

 1

 MSD_PER_KIND <LOGICAL>
 Set up the calculation of the MSD for each atomic kind
 F
 T


 MSD_PER_MOLKIND

 1

 MSD_PER_MOLKIND <LOGICAL>
 Set up the calculation of the MSD for each molecule kind.The position of the center of mass of the molecule is considered.
 F
 T


 MSD_PER_REGION

 1

 MSD_PER_REGION <LOGICAL>
 Set up the calculation of the MSD for each defined region.
 F
 T


 DISPLACED_ATOM

 1

 DISPLACED_ATOM <LOGICAL>
 Identify the atoms that moved from their initialposition of a distance larger than a given tolerance (see msd%displacement_tol).
 F
 T


 DISPLACEMENT_TOL

 1

 DISPLACEMENT_TOL real
 Lower limit to define displaced atoms
 0.00000000E+00
 bohr


 DEFINE_REGION
 This section provides the possibility to define arbitrary region for the MSD calculation.

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to thermostat.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecules to thermostat


 MM_SUBSYS
 PROTEIN


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the MM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a MM atom


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
 NONE


 QM_SUBSYS


 
 NONE
 Thermostat nothing

 
 ATOMIC
 Only the QM atoms itself

 
 MOLECULAR
 The full molecule/residue that contains a QM atom


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
 NONE




 PRINT
 The section that controls the output of a reftraj run

 MSD_KIND
 Controls the output of msd per kind

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 MSD_MOLECULE
 Controls the output of msd per molecule kind

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 DISPLACED_ATOM
 Controls the output of index and dislacement of atoms that moved away from the initial position of more than agiven distance (see msd%disp_tol)

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 AVERAGES
 Controls the calculation of the averages during an MD run.

 SECTION_PARAMETERS

 1

 &AVERAGES T
 Controls the calculations of the averages.
 T
 T


 ACQUISITION_START_TIME

 1

 ACQUISITION_START_TIME <REAL>
 Setup up the simulation time when the acquisition process to compute averages is started.
 0.00000000E+00
 fs


 AVERAGE_COLVAR

 1

 AVERAGE_COLVAR <LOGICAL>
 Switch for computing the averages of COLVARs.
 F
 T


 PRINT_AVERAGES
 Controls the output the averaged quantities

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 OFF
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 RESTART_AVERAGES
 Stores information for restarting averages.

 ITIMES_START

 1

 ITIMES_START <INTEGER>
 TIME STEP starting the evaluation of averages


 AVECPU

 1

 AVECPU <REAL>
 CPU average


 AVEHUGONIOT

 1

 AVEHUGONIOT <REAL>
 HUGONIOT average


 AVETEMP_BARO

 1

 AVETEMP_BARO <REAL>
 BAROSTAT TEMPERATURE average


 AVEPOT

 1

 AVEPOT <REAL>
 POTENTIAL ENERGY average


 AVEKIN

 1

 AVEKIN <REAL>
 KINETIC ENERGY average


 AVETEMP

 1

 AVETEMP <REAL>
 TEMPERATURE average


 AVEKIN_QM

 1

 AVEKIN_QM <REAL>
 QM KINETIC ENERGY average in QMMM runs


 AVETEMP_QM

 1

 AVETEMP_QM <REAL>
 QM TEMPERATURE average in QMMM runs


 AVEVOL

 1

 AVEVOL <REAL>
 VOLUME average


 AVECELL_A

 1

 AVECELL_A <REAL>
 CELL VECTOR A average


 AVECELL_B

 1

 AVECELL_B <REAL>
 CELL VECTOR B average


 AVECELL_C

 1

 AVECELL_C <REAL>
 CELL VECTOR C average


 AVEALPHA

 1

 AVEALPHA <REAL>
 ALPHA cell angle average


 AVEBETA

 1

 AVEBETA <REAL>
 BETA cell angle average


 AVEGAMMA

 1

 AVEGAMMA <REAL>
 GAMMA cell angle average


 AVE_ECONS

 1

 AVE_ECONS <REAL>
 CONSTANT ENERGY average


 AVE_PRESS

 1

 AVE_PRESS <REAL>
 PRESSURE average


 AVE_PXX

 1

 AVE_PXX <REAL>
 P_{XX} average


 AVE_PV_VIR

 9

 AVE_PV_VIR <REAL> .. <REAL>
 PV VIRIAL average


 AVE_PV_TOT

 9

 AVE_PV_TOT <REAL> .. <REAL>
 PV TOTAL average


 AVE_PV_KIN

 9

 AVE_PV_KIN <REAL> .. <REAL>
 PV KINETIC average


 AVE_PV_CNSTR

 9

 AVE_PV_CNSTR <REAL> .. <REAL>
 PV CONSTRAINTS average


 AVE_PV_XC

 9

 AVE_PV_XC <REAL> .. <REAL>
 PV XC average


 AVE_PV_FOCK_4C

 9

 AVE_PV_FOCK_4C <REAL> .. <REAL>
 PV XC average


 AVE_COLVARS

 1

 AVE_COLVARS <REAL> .. <REAL>
 COLVARS averages


 AVE_MMATRIX

 1

 AVE_MMATRIX <REAL> .. <REAL>
 METRIC TENSOR averages




 THERMAL_REGION
 Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined inside and outside the thermal regions should undergo Langevin MD or NVE BornOppenheimer MD. The theory behind Langevin MD using different regions can be found in articles by Kantorovitch et al. listed below.

 Kantorovich2008
 135


 Kantorovich2008b
 136


 FORCE_RESCALING

 1


 Control the rescaling ot the velocities in all the regions, according to the temperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is active.
 F
 T


 DO_LANGEVIN_DEFAULT

 1

 do_langevin_default .FALSE.
 If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the thermal regions to undergo langevin MD or not. If not, then the atoms will undergo NVE BornOppenheimer MD.
 F
 T


 DEFINE_REGION
 This section provides the possibility to define arbitrary region

 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms belonging to the region.


 TEMPERATURE

 1

 temperature 5.0
 The temperature in K used to initialize the velocities of the atoms in this region
 0.00000000E+00
 K


 TEMP_TOL

 1

 temp_tol 0.0
 Maximum accepted temperature deviation from the expected value for this region. If temp_tol=0 no rescaling is performed
 0.00000000E+00
 K


 DO_LANGEVIN

 1

 do_langevin .TRUE.
 When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region should undergo Langevin MD. If not, then they will undergo NVE BornOppenheimer MD.
 T
 T



 PRINT
 Collects all print_keys for thermal_regions

 TEMPERATURE
 Controls output of temperature per region.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 LANGEVIN_REGIONS
 Controls output of information on which atoms underwent Langevin MD and which atoms did not.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1






 PRINT
 Controls the printing properties during an MD run

 FORCE_LAST

 1

 FORCE_LAST LOGICAL
 Print the output and restart file if walltime is reached or if an external EXIT command is given. It still requires the keyword LAST to be present for the specific print key (in case the last step should not match with the print_key iteration number).
 F
 T


 ENERGY
 Controls the output the ener file

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 SHELL_ENERGY
 Controls the output of the shellenergy file (only if shellmodel)

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMP_KIND
 Controls the output of the temperature computed separately for each kind

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMP_SHELL_KIND
 Controls the output of the temperature of the shellcore motion computed separately for each kind

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 CENTER_OF_MASS
 Controls the printing of COM velocity during an MD

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 COEFFICIENTS
 Controls the printing of coefficients during an MD run.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ROTATIONAL_INFO
 Controls the printing basic info during the calculation of the translational/rotational degrees of freedom.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 COORDINATES

 1


 Prints atomic coordinates in the standard orientation. Coordinates are not affected during the calculation.
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 PROGRAM_RUN_INFO
 Controls the printing of basic and summary information during the Molecular Dynamics

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 CASCADE
 Defines the parameters for the setup of a cascade simulation.

 SECTION_PARAMETERS

 1

 &CASCADE on
 Controls the activation of the CASCADE section.
 F
 T


 ENERGY

 1

 ENERGY 20.0
 Total energy transferred to the system during the cascade event.
 0.00000000E+00
 keV


 ATOM_LIST
 Defines a list of atoms for which the initial velocities are modified

 DEFAULT_KEYWORD

 1

 {{Integer} {Real} {Real} {Real} {Real}}
 Defines the list of atoms for which the velocities are modified. Each record consists of the atomic index, the velocity vector, and a weight to define which fraction of the total energy is assigned to the current atom:<p><tt><big>Atomic_index v<sub>x</sub> v<sub>y</sub> v<sub>x</sub> Weight</big></tt></p>





 DRIVER
 This section defines the parameters needed to run in iPI driver mode.

 UNIX

 1

 unix LOGICAL
 Use a UNIX socket rather than an INET socket.
 F
 T


 PORT

 1

 port <INTEGER>
 Port number for the iPI server.
 12345


 HOST

 1

 host <HOSTNAME>
 Host name for the iPI server.
 localhost



 FREE_ENERGY
 Controls the calculation of free energy and free energy derivatives with different possible methods

 METHOD


 
 METADYN
 Metadynamics

 
 UI
 Umbrella Integration

 
 AC
 Alchemical Change


 1

 METHOD (METADYNUIAC)
 Defines the method to use to compute free energy.
 METADYN


 METADYN
 This section sets parameters to set up a calculation of metadynamics.

 VandenEijnden2006
 6


 USE_PLUMED

 1

 USE_PLUMED .FALSE./.TRUE.
 Specify whether to use plumed as an external metadynamics driver.
 F
 T


 PLUMED_INPUT_FILE

 1

 PLUMED_INPUT_FILE ./FILENAME
 Specify the file name of the external plumed input file
 ./plumed.dat


 MIN_NT_HILLS

 1

 MIN_NT_HILLS {integer}
 Specify the minimum MD step interval between spawning two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been performed, the MD will continue without any spawning until MIN_NT_HILLS is reached. The default value has the net effect of skipping this check.
 1


 NT_HILLS

 1

 NT_HILLS {integer}
 Specify the maximum MD step interval between spawning two hills. When negative, no new hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect. The latteris useful when one wants to add a custom constant bias potential.
 30


 TEMPERATURE

 1

 TEMPERATURE <REAL>
 If a Lagrangian scheme is used the temperature for the collective variables is specified.
 0.00000000E+00
 K


 MIN_DISP

 1

 MIN_DISP <REAL>
 Minimum displacement between hills before placing a new hill.
 1.00000000E+00


 OLD_HILL_NUMBER

 1

 OLD_HILL_NUMBER <INT>
 Index of the last hill spawned for this walker.Needed to calculate MIN_DISP
 0


 OLD_HILL_STEP

 1

 OLD_HILL_STEP <INT>
 Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP
 0


 HILL_TAIL_CUTOFF

 1

 HILL_TAIL_CUTOFF <REAL>
 By setting this variable larger than 0 the tail of the Gaussian hill is damped to zero faster. The Gaussian function is multiplied by a cutoff function that becomes active at xX0>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian and SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are METAVARdependent. (1(xX0/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1(xX0/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)
 1.00000000E+00


 P_EXPONENT

 1

 P_EXPONENT <INT>
 Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.
 8


 Q_EXPONENT

 1

 Q_EXPONENT <INT>
 Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.
 20


 SLOW_GROWTH

 1

 SLOW_GROWTH {logical}
 Let the last hill grow slowly over NT_HILLS.
 F
 T


 TEMP_TOL

 1

 TEMP_TOL <REAL>
 If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.
 0.00000000E+00
 K


 LANGEVIN

 1

 LANGEVIN {logical}
 If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.
 F
 T

 VandenEijnden2006
 6



 WW

 1

 WW <REAL>
 Specifies the height of the gaussian to spawn. Default 0.1 .
 1.00000000E01
 hartree


 DO_HILLS

 1

 DO_HILLS
 This keyword enables the spawning of the hills. Default .FALSE.
 F
 T


 WELL_TEMPERED

 1

 WELL_TEMPERED
 This keyword enables Welltempered metadynamics. Default .FALSE.
 F
 T

 Barducci2008
 102



 DELTA_T

 1

 DELTA_T <REAL>
 If Welltempered metaD is used, the temperature parameter must be specified.
 0.00000000E+00
 K


 WTGAMMA

 1

 WTGAMMA <REAL>
 If Welltempered metaD is used, the gamma parameter must be specified if not DELTA_T.
 0.00000000E+00


 LAGRANGE

 1

 LAGRANGE
 Specifies whether an extendedlagrangian should be used. Default .FALSE.
 F
 T


 STEP_START_VAL

 1

 step_start_val <integer>
 The starting step value for metadynamics
 0


 NHILLS_START_VAL

 1

 nhills_start_val <integer>
 The starting value of previously spawned hills
 0


 COLVAR_AVG_TEMPERATURE_RESTART

 1

 COLVAR_AVG_TEMPERATURE_RESTART 0.0
 COLVAR average temperature. Only for restarting purposes.
 0.00000000E+00


 TAMCSTEPS

 1

 TAMCSteps <integer>
 Number of sampling points for z
 1


 TIMESTEP

 1

 timestep <real>
 The length of an integration step for colvars (TAMC only)
 5.00000000E01
 fs


 METAVAR
 This section specify the nature of the collective variables.

 LAMBDA

 1

 LAMBDA <REAL>
 Specifies the lambda parameter of the collective variable in the extended lagrangian scheme.
 internal_cp2k


 MASS

 1

 MASS <REAL>
 Specifies the mass parameter of the collective variable in the extended lagrangian scheme.
 amu


 GAMMA

 1

 GAMMA {real}
 Specifies the friction term in Langevin integration of the collective variable in the extended lagrangian scheme.
 fs^1

 VandenEijnden2006
 6



 SCALE
 WIDTH

 1

 SCALE <REAL>
 Specifies the scale factor for the following collective variable. The history dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} [EXP[0.5*((ssss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills.
 internal_cp2k


 COLVAR

 1

 COLVAR {integer}
 Specifies the colvar on which to apply metadynamics.


 WALL
 Controls the activation of walls on COLVAR during a metadynamic run.

 TYPE


 
 REFLECTIVE
 Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.

 
 QUADRATIC
 Applies a quadratic potential at the wall position.

 
 QUARTIC
 Applies a quartic potential at the wall position.

 
 GAUSSIAN
 Applies a gaussian potential at the wall position.

 
 NONE
 No walls are applied.


 1

 TYPE (REFLECTIVEQUADRATICQUARTICGAUSSIANNONE)
 Specify the type of wall
 NONE


 POSITION

 1

 POSITION <REAL>
 Specify the value of the colvar for the wall position
 internal_cp2k


 REFLECTIVE
 Parameters controlling the reflective wall

 DIRECTION


 
 WALL_PLUS
 Wall extends from the position towards larger values of COLVAR

 
 WALL_MINUS
 Wall extends from the position towards smaller values of COLVAR


 1

 TYPE (WALL_PLUSWALL_MINUS)
 Specify the direction of the wall.
 WALL_PLUS



 QUADRATIC
 Parameters controlling the quadratic wall

 DIRECTION


 
 WALL_PLUS
 Wall extends from the position towards larger values of COLVAR

 
 WALL_MINUS
 Wall extends from the position towards smaller values of COLVAR


 1

 TYPE (WALL_PLUSWALL_MINUS)
 Specify the direction of the wall.
 WALL_PLUS


 K

 1

 K <REAL>
 Specify the value of the quadratic potential constant: K*(CVPOS)^2
 hartree



 QUARTIC
 Parameters controlling the quartic wall

 DIRECTION


 
 WALL_PLUS
 Wall extends from the position towards larger values of COLVAR

 
 WALL_MINUS
 Wall extends from the position towards smaller values of COLVAR


 1

 TYPE (WALL_PLUSWALL_MINUS)
 Specify the direction of the wall.
 WALL_PLUS


 K

 1

 K <REAL>
 Specify the value of the quartic potential constant: K*(CV(POS+/(1/K^(1/4))))^4
 hartree



 GAUSSIAN
 Parameters controlling the gaussian wall.

 WW

 1

 K <REAL>
 Specify the height of the gaussian: WW*e^(((CVPOS)/sigma)^2)
 hartree


 SIGMA

 1

 SIGMA <REAL>
 Specify the width of the gaussian: WW*e^(((CVPOS)/sigma)^2)
 internal_cp2k





 MULTIPLE_WALKERS
 Enables and configures the metadynamics using multiple walkers.

 SECTION_PARAMETERS

 1

 &MULTIPLE_WALKERS T
 Controls the usage of the multiple walkers in a metadynamics run.
 F
 T


 WALKER_ID

 1

 WALKER_ID <INTEGER>
 Sets the walker ID for the local metadynamics run.


 NUMBER_OF_WALKERS

 1

 NUMBER_OF_WALKERS <INTEGER>
 Sets the total number of walkers in the metadynamic run.


 WALKER_COMM_FREQUENCY

 1

 WALKER_COMM_FREQUENCY <INTEGER>
 Sets the frequency (in unit of spawned hills) for the communication between the several walkers, in order to update the local list of hills with the ones coming from the other walkers
 1


 WALKERS_STATUS

 1

 WALKERS_STATUS <INTEGER> .. <INTEGER>
 Stores the status of the several walkers in the local run.


 WALKERS_FILE_NAME
 Specify the basename for the NUMBER_OF_WALKERS files used to communicate between the walkers. Absolute path can be input as well together with the filename. One file will be created for each spawned hill.

 DEFAULT_KEYWORD

 1

 {String}
 Specified the communication filename for each walker.




 PRINT
 Controls the printing properties during an metadynamics run

 PROGRAM_RUN_INFO
 Controls the printing of basic and summary information during metadynamics.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 TEMPERATURE_COLVAR
 Controls the printing of the temperature of COLVARS in an extended lagrangian scheme.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 COLVAR
 Controls the printing of COLVAR summary information during metadynamics. When an extended Lagrangian use used, the files contain (in order): colvar value of the extended Lagrangian, instantaneous colvar value, force due to the harmonic term of the extended Lagrangian and the force due to the previously spawned hills, the force due to the walls, the velocities in the extended Lagrangian, the potential of the harmonic term of the Lagrangian, the potential energy of the hills, the potential energy of the walls and the temperature of the extended Lagrangian. When the extended Lagrangian is not used, all related fields are omitted.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 COLVAR


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 HILLS
 Controls the printing of HILLS summary information during metadynamics. The file contains: instantaneous colvar value, width of the spawned gaussian and height of the gaussian. According the value of the EACH keyword this file may not be synchronized with the COLVAR file.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 HILLS


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 SPAWNED_HILLS_POS
 The position of the spawned hills during metadynamics.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify the spawned hills



 SPAWNED_HILLS_SCALE
 The scales of the spawned hills during metadynamics.Used for RESTART. When a scale is zero in one or more directions, the Gaussian hill is assumed to be infinitely wide in those directions. The latter can be used to combine spawned hills from multiple 1D metadynamics runs in one multidimensional metadynamics run.

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify the spawned hills



 SPAWNED_HILLS_HEIGHT
 The height of the spawned hills during metadynamics.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specify the spawned hills



 SPAWNED_HILLS_INVDT
 The inverse of the DELTA_T parameter used for WellTempered metadynamics.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specify the spawned hills



 EXT_LAGRANGE_SS0
 Colvar position within an extended Lagrangian formalism.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specified the positions



 EXT_LAGRANGE_VVP
 Colvar velocities within an extended Lagrangian formalism.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specified the velocities



 EXT_LAGRANGE_SS
 Colvar Theta within an extended Lagrangian formalism.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specified the theta



 EXT_LAGRANGE_FS
 Colvar force within an extended Lagrangian formalism.Used for RESTART.

 DEFAULT_KEYWORD

 1

 {Real}
 Specified the theta




 UMBRELLA_INTEGRATION
 Controls the calculation of free energy derivatives with the umbrella integration method.

 CONVERGENCE_CONTROL
 This section specify parameters controlling the convergence of the free energy.

 COARSE_GRAINED_WIDTH
 CG_WIDTH

 1

 COARSE_GRAINED_WIDTH <INTEGER>
 Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.
 50


 MAX_COARSE_GRAINED_WIDTH
 MAX_CG_WIDTH

 1

 MAX_COARSE_GRAINED_WIDTH <INTEGER>
 Max Width of segments in MD steps to generate the set of coarse grained data.
 200


 COARSE_GRAINED_POINTS
 CG_POINTS

 1

 COARSE_GRAINED_POINTS <INTEGER>
 Set the minimum amount of coarse grained points to collect before starting the statistical analysis
 30


 EPS_CONV

 1

 EPS_CONV <REAL>
 Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.
 1.00000000E02


 K_CONFIDENCE_LIMIT

 1

 K_CONFIDENCE_LIMIT <REAL>
 Set the confidence limit for the MannKendall trend test.
 9.00000000E01


 SW_CONFIDENCE_LIMIT

 1

 SW_CONFIDENCE_LIMIT <REAL>
 Set the confidence limit for the ShapiroWilks normality test.
 9.00000000E01


 VN_CONFIDENCE_LIMIT

 1

 VN_CONFIDENCE_LIMIT <REAL>
 Set the confidence limit for the Von Neumann serial correlation test.
 9.00000000E01



 UVAR
 This section specify the nature of the collective variables used in computing the free energy.

 COLVAR

 1

 COLVAR {integer}
 Specifies the colvar used to compute free energy




 ALCHEMICAL_CHANGE
 Controls the calculation of delta free energies with the alchemical change method.

 PARAMETER

 1

 PARAMETERS k
 Defines the perturbing parameter of the alchemical change tranformation


 WEIGHTING_FUNCTION

 1

 WEIGHTING_FUNCTION (E1+E2LOG(E1/E2))
 Specifies the weighting function (umbrella potential, part of the mixing function)
 0


 EPS_CONV

 1

 EPS_CONV <REAL>
 Set the relative tolerance for the convergence of the free energy derivative
 1.00000000E02


 NEQUIL_STEPS

 1

 NEQUIL_STEPS <INTEGER>
 Set the number of equilibration steps, skipped to compute averages
 0



 FREE_ENERGY_INFO
 Controls the printing of basic and summary information during the Free Energy calculation

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 CONSTRAINT
 Section specifying information regarding how to impose constraints on the system.

 SHAKE_TOLERANCE
 SHAKE_TOL
 SHAKE

 1

 SHAKE_TOLERANCE <REAL>
 Set the tolerance for the shake/rattle constraint algorithm.
 1.00000000E06
 internal_cp2k


 ROLL_TOLERANCE
 ROLL_TOL
 ROLL

 1

 ROLL_TOLERANCE <REAL>
 Set the tolerance for the roll constraint algorithm.
 1.00000000E10
 internal_cp2k


 CONSTRAINT_INIT

 1

 CONSTRAINT_INIT <LOGICAL>
 Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.
 F
 T


 HBONDS
 This section is used to set bonds constraints involving Hydrogen atoms

 ATOM_TYPE

 1

 ATOMS <CHARACTER>
 Defines the atoms' type forming a bond with an hydrogen. If not specified the default bond value of the first molecule is used as constraint target


 MOLECULE

 1

 MOLECULE {integer} .. {integer}
 Specifies the indexes of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.


 MOLNAME
 SEGNAME

 1

 MOLNAME {character} .. {character}
 Specifies the names of the molecule on which the constraint will be applied.


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not shake HBONDS in the QM region within a QM/MM calculation
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not shake HBONDS in the MM region within a QM/MM calculation
 F
 T


 TARGETS

 1

 TARGETS {real} {real} {real}
 The constrained distances' values for the types defines in ATOM_TYPE.
 internal_cp2k


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 G3X3
 This section is used to set 3x3 (3 atoms and 3 distances) constraints.

 MOLECULE
 MOL

 1

 MOL {integer}
 Specifies the molecule kind number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.


 MOLNAME
 SEGNAME

 1

 MOLNAME {character}
 Specifies the name of the molecule on which the constraint will be applied.


 INTERMOLECULAR

 1

 INTERMOLECULAR <LOGICAL>
 Specify if the constraint/restraint is intermolecular.
 F
 T


 ATOMS

 1

 ATOMS 1 3 6
 Atoms' index on which apply the constraint


 DISTANCES

 1

 DISTANCES {real} {real} {real}
 The constrained distances' values.
 internal_cp2k


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not apply the constraint to the QM region within a QM/MM calculation
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not apply the constraint to the MM region within a QM/MM calculation
 F
 T


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 G4X6
 This section is used to set 4x6 (4 atoms and 6 distances) constraints.

 MOLECULE
 MOL

 1

 MOL {integer}
 Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.


 MOLNAME
 SEGNAME

 1

 MOLNAME {character}
 Specifies the name of the molecule on which the constraint will be applied.


 INTERMOLECULAR

 1

 INTERMOLECULAR <LOGICAL>
 Specify if the constraint/restraint is intermolecular.
 F
 T


 ATOMS

 4

 ATOMS 1 3 6 4
 Atoms' index on which apply the constraint


 DISTANCES

 6

 DISTANCES {real} {real} {real} {real} {real} {real}
 The constrained distances' values.
 internal_cp2k


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not apply the constraint to the QM region within a QM/MM calculation
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not apply the constraint to the MM region within a QM/MM calculation
 F
 T


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 VIRTUAL_SITE
 This section is used to set a virtual interactionsite constraint.

 MOLECULE
 MOL

 1

 MOL {integer}
 Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.


 MOLNAME
 SEGNAME

 1

 MOLNAME {character}
 Specifies the name of the molecule on which the constraint will be applied.


 INTERMOLECULAR

 1

 INTERMOLECULAR <LOGICAL>
 Specify if the constraint/restraint is intermolecular.
 F
 T


 ATOMS

 4

 ATOMS 1 2 3 4
 Atoms' index on which apply the constraint (v i j k), first is virtual site


 PARAMETERS

 2

 PARAMETERS {real} {real}
 The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj
 internal_cp2k


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not apply the constraint to the QM region within a QM/MM calculation
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not apply the constraint to the MM region within a QM/MM calculation
 F
 T


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 COLLECTIVE
 Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.

 COLVAR

 1

 COLVAR {int}
 Specifies the index (in input file order) of the type of colvar to constrain.


 MOLECULE

 1

 MOLECULE {integer}
 Specifies the index of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.


 MOLNAME
 SEGNAME

 1

 MOLNAME {character}
 Specifies the name of the molecule on which the constraint will be applied.


 INTERMOLECULAR

 1

 INTERMOLECULAR <LOGICAL>
 Specify if the constraint/restraint is intermolecular.
 F
 T


 TARGET

 1

 TARGET {real}
 Specifies the target value of the constrained collective variable (units depend on the colvar).
 internal_cp2k


 TARGET_GROWTH

 1

 TARGET_GROWTH {real}
 Specifies the growth speed of the target value of the constrained collective variable.
 0.00000000E+00
 internal_cp2k


 TARGET_LIMIT

 1

 TARGET_LIMIT {real}
 Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set.
 internal_cp2k


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not apply the constraint to the QM region within a QM/MM calculation
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not apply the constraint to the MM region within a QM/MM calculation
 F
 T


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 FIXED_ATOMS
 This section is used to constraint the overall atomic position (X,Y,Z). In case a restraint is specified the value of the TARGET is considered to be the value of the coordinates at the beginning of the run or alternatively the corresponding value in the section: FIX_ATOM_RESTART.

 COMPONENTS_TO_FIX


 
 X
 Fix only X component

 
 Y
 Fix only Y component

 
 Z
 Fix only Z component

 
 XY
 Fix XY components

 
 XZ
 Fix XZ components

 
 YZ
 Fix YZ components

 
 XYZ
 Fix the full components of the atomic position.


 1

 COMPONENTS_TO_FIX (xyzxyxzyzxyz)
 Specify which components (X,Y,Z or combinations) of the atoms specified in the sectionwill be constrained/restrained.
 XYZ


 LIST

 1

 LIST {integer} {integer} .. {integer}
 Specifies a list of atoms to freeze.


 MOLNAME
 SEGNAME

 1

 MOLNAME WAT MEOH
 Specifies the name of the molecule to fix


 MM_SUBSYS
 PROTEIN


 
 NONE
 fix nothing

 
 ATOMIC
 only the MM atoms itself

 
 MOLECULAR
 the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)


 1

 MM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all MM atoms are fixed according to the argument.
 NONE


 QM_SUBSYS


 
 NONE
 fix nothing

 
 ATOMIC
 only the QM atoms itself

 
 MOLECULAR
 the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)


 1

 QM_SUBSYS (NONEATOMICMOLECULAR)
 In a QM/MM run all QM atoms are fixed according to the argument.
 NONE


 EXCLUDE_QM

 1

 EXCLUDE_QM <LOGICAL>
 Does not apply the constraint to the QM region within a QM/MM calculation. This keyword is active only together with MOLNAME
 F
 T


 EXCLUDE_MM

 1

 EXCLUDE_MM <LOGICAL>
 Does not apply the constraint to the MM region within a QM/MM calculation. This keyword is active only together with MOLNAME
 F
 T


 RESTRAINT
 Activate and specify information on restraint instead of constraint

 K

 1

 K {real}
 Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(XTARGET)^2.
 0.00000000E+00
 internal_cp2k




 FIX_ATOM_RESTART
 Specify restart position only for FIXED_ATOMS restraints.

 DEFAULT_KEYWORD

 1

 {Real} ...
 The restarting position of fixed atoms for restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!



 COLVAR_RESTART
 Specify restart position only for COLVAR restraints.

 DEFAULT_KEYWORD

 1

 {Real}
 The restarting values for COLVAR restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!



 CONSTRAINT_INFO
 Prints information about iterative constraints solutions

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 LAGRANGE_MULTIPLIERS
 Prints out the lagrange multipliers of the specified constraints during an MD.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 0


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 FLEXIBLE_PARTITIONING
 This section sets up flexible_partitioning

 CENTRAL_ATOM

 1

 CENTRAL_ATOM {integer}
 Specifies the central atom.


 INNER_ATOMS

 1

 INNER_ATOMS {integer} {integer} .. {integer}
 Specifies the list of atoms that should remain close to the central atom.


 OUTER_ATOMS

 1

 OUTER_ATOMS {integer} {integer} .. {integer}
 Specifies the list of atoms that should remain far from the central atom.


 INNER_RADIUS

 1

 INNER_RADIUS {real}
 radius of the inner wall
 angstrom


 OUTER_RADIUS

 1

 OUTER_RADIUS {real}
 radius of the outer wall
 angstrom


 STRENGTH

 1

 STRENGTH 1.0
 Sets the force constant of the repulsive harmonic potential
 1.00000000E+00


 BIAS

 1

 BIAS F
 If a bias potential counteracting the weight term should be applied (recommended).
 T
 T


 TEMPERATURE

 1

 TEMPERATURE 300
 Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature
 9.47323944E+07
 K


 SMOOTH_WIDTH

 1

 SMOOTH_WIDTH 0.2
 Sets the width of the smooth counting function.
 1.05835442E02
 angstrom


 WEIGHTS
 Controls the printing of FP info during flexible partitioning simulations.

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 FLEXIBLE_PARTIONING


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 CONTROL
 Controls the printing of FP info at startup

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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.
 __STD_OUT__


 LOG_PRINT_KEY

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1





 MC
 This section sets parameters to set up a MonteCarlo calculation.

 NSTEP

 1

 NSTEP {integer}
 Specifies the number of MC cycles.
 100


 IPRINT

 1

 IPRINT {integer}
 Prints coordinate/cell/etc information every IPRINT steps.
 1


 NMOVES

 1

 NMOVES {integer}
 Specifies the number of classical moves between energy evaluations.
 4


 NSWAPMOVES

 1

 NSWAPMOVES {integer}
 How many insertions to try per swap move.
 16


 LBIAS

 1

 LBIAS {logical}
 Dictates if we presample moves with a different potential.
 F


 LSTOP

 1

 LSTOP {logical}
 Makes nstep in terms of steps, instead of cycles.
 F


 LDISCRETE

 1

 LDISCRETE {logical}
 Changes the volume of the box in discrete steps, one side at a time.
 F


 RESTART

 1

 RESTART {logical}
 Read initial configuration from restart file.
 F


 NVIRIAL

 1

 NVIRIAL {integer}
 Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)
 1000


 ENSEMBLE


 
 TRADITIONAL


 
 GEMC_NVT


 
 GEMC_NPT


 
 VIRIAL



 1

 PROGRAM (TRADITIONALGEMC_NVTGEMC_NPTVIRIAL)
 Specify the type of simulation
 TRADITIONAL


 RESTART_FILE_NAME

 1

 RESTART_FILE_NAME {filename}
 Name of the restart file for MC information.



 MOVES_FILE_NAME

 1

 MOVES_FILE_NAME {filename}
 The file to print the move statistics to.



 MOLECULES_FILE_NAME

 1

 MOLECULES_FILE_NAME {filename}
 The file to print the number of molecules to.



 COORDINATE_FILE_NAME

 1

 COORDINATE_FILE_NAME {filename}
 The file to print the current coordinates to.



 ENERGY_FILE_NAME

 1

 ENERGY_FILE_NAME {filename}
 The file to print current energies to.



 DATA_FILE_NAME

 1

 DATA_FILE_NAME {filename}
 The file to print current configurational info to.



 CELL_FILE_NAME

 1

 CELL_FILE_NAME {filename}
 The file to print current cell length info to.



 MAX_DISP_FILE_NAME

 1

 MAX_DISP_FILE_NAME {filename}
 The file to print current maximum displacement info to.



 BOX2_FILE_NAME

 1

 BOX2_FILE_NAME {filename}
 For GEMC, the name of the input file for the other box.



 PRESSURE

 1

 PRESSURE {real}
 The pressure for NpT simulations, in bar.


 TEMPERATURE

 1

 TEMPERATURE {real}
 The temperature of the simulation, in Kelvin.


 VIRIAL_TEMPS

 1

 VIRIAL_TEMPS {real} {real} ...
 The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.


 DISCRETE_STEP

 1

 DISCRETE_STEP {real}
 The size of the discrete volume move step, in angstroms.
 1.00000000E+00


 ETA

 1

 ETA {real} {real} ...
 The free energy bias (in Kelvin) for swapping a molecule of each type into this box.


 RANDOMTOSKIP

 1

 RANDOMTOSKIP {integer}
 Number of random numbers from the acceptance/rejection stream to skip
 0


 AVBMC
 Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 1127511282 (2001).

 PBIAS

 1

 PBIAS {real} {real} ...
 The probability of swapping to an inner region in an AVBMC swap move for each molecule type.


 AVBMC_ATOM

 1

 AVBMC_ATOM {integer} {integer} ...
 The target atom for an AVBMC swap move for each molecule type.


 AVBMC_RMIN

 1

 AVBMC_RMIN {real} {real} ...
 The inner radius for an AVBMC swap move, in angstroms for every molecule type.


 AVBMC_RMAX

 1

 AVBMC_RMAX {real} {real} ...
 The outer radius for an AVBMC swap move, in angstroms, for every molecule type.



 MOVE_PROBABILITIES
 Parameters for fraction of moves performed for each move type.

 PMHMC

 1

 PMHMC {real}
 The probability of attempting a hybrid MC move.
 0.00000000E+00


 PMTRANS

 1

 PMTRANS {real}
 The probability of attempting a molecule translation.


 PMAVBMC

 1

 PMAVBMC {real}
 The probability of attempting an AVBMC swap move.
 0.00000000E+00


 PMTRAION

 1

 PMTRAION {real}
 The probability of attempting a conformational change.


 PMSWAP

 1

 PMSWAP {real}
 The probability of attempting a swap move.
 0.00000000E+00


 PMVOLUME

 1

 PMVOLUME {real}
 The probability of attempting a volume move.
 0.00000000E+00


 MOL_PROBABILITIES
 Probabilities of attempting various moves types on the various molecular types present in the simulation.

 PMAVBMC_MOL

 1

 PMAVBMC_MOL {real} {real} ...
 The probability of attempting an AVBMC swap move on each molecule type.


 PMSWAP_MOL

 1

 PMSWAP_MOL {real} {real} ...
 The probability of attempting a molecule swap of a given molecule type.


 PMROT_MOL

 1

 PMROT_MOL {real} {real} ...
 The probability of attempting a molecule rotation of a given molecule type.


 PMTRAION_MOL

 1

 PMTRAION_MOL {real} {real} ...
 The probability of attempting a conformational change of a given molecule type.


 PMTRANS_MOL

 1

 PMTRANS_MOL {real} {real} ...
 The probability of attempting a molecule translation of a given molecule type.



 BOX_PROBABILITIES
 Probabilities of attempting various moves types on the box.

 PMHMC_BOX

 1

 PMHMC_BOX {real}
 The probability of attempting a HMC move on this box.
 1.00000000E+00


 PMVOL_BOX

 1

 PMVOL_BOX {real}
 The probability of attempting a volume move on this box (GEMC_NpT).
 1.00000000E+00




 MOVE_UPDATES
 Frequency for updating move maximum displacements.

 IUPVOLUME

 1

 IUPVOLUME {integer}
 Every iupvolume steps update maximum volume displacement.
 10000


 IUPTRANS

 1

 IUPTRANS {integer}
 Every iuptrans steps update maximum translation/rotation/configurational changes.
 10000



 MAX_DISPLACEMENTS
 The maximum displacements for all attempted moves.

 MOL_DISPLACEMENTS
 Maximum displacements for every move type that requires a value for each molecular type in the simulation.

 RMBOND

 1

 RMBOND {real} {real} ...
 Maximum bond length displacement, in angstroms, for each molecule type.


 RMANGLE

 1

 RMANGLE {real} {real} ...
 Maximum bond angle displacement, in degrees, for each molecule type.


 RMDIHEDRAL

 1

 RMDIHEDRAL {real} {real} ...
 Maximum dihedral angle distplacement, in degrees, for each molecule type.


 RMROT

 1

 RMROT {real} {real} ...
 Maximum rotational displacement, in degrees, for each molecule type.


 RMTRANS

 1

 RMTRANS {real} {real} ...
 Maximum translational displacement, in angstroms, for each molecule type.



 BOX_DISPLACEMENTS
 Maximum displacements for any move that is performed on each simulation box.

 RMVOLUME

 1

 RMVOLUME {real}
 Maximum volume displacement, in angstrom**3.





 TMC
 A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements

 GROUP_ENERGY_SIZE

 1

 GROUP_ENERGY_SIZE {INTEGER}
 amount of CPUs per group for energy calculation
 1


 GROUP_ENERGY_NR

 1

 GROUP_ENERGY_NR {INTEGER}
 amount of groups for exact energy calculation
 1


 GROUP_CC_SIZE

 1

 GROUP_CC_SIZE {INTEGER}
 amount of of CPUs per group for configurational change
 0


 GROUP_ANLYSIS_NR

 1

 GROUP_ANALYSIS_NR {INTEGER}
 amount of groups (cores) for analysing the configurations
 1
 1


 NUM_MC_ELEM

 1

 NUM_MC_ELEM {INTEGER}
 the minimum Markov Chain elements, to be sampled
 1


 RND_DETERMINISTIC

 1

 RND_INIT {INTEGER}
 the initialisation number for the random number generator
 1


 TASK_TYPE

 1

 TASK_TYPE {OPTION}
 Select specialized types. Selectable:IDEAL_GAS (constant configuration energy E=0.0),

 xxx_unspecified_xxx


 NR_TEMPERATURE

 1

 NR_TEMP {INTEGER}
 the number of different temperature for parallel tempering
 1


 TEMPERATURE

 1

 TEMPERATURE {REAL} OR TEMPERATURE {REAL} {REAL} ...
 one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE
 3.30000000E+02


 NUM_MV_ELEM_IN_CELL

 1

 NUM_MV_ELEM_IN_CELL {INTEGER}
 the number of elements (atoms or molecules) moves in cell or sub box.if 0 all elements are moved once in a MC move
 0


 SUB_BOX

 1

 SUB_BOX {REAL} {REAL} {REAL} OR SUB_BOX {REAL} for cubic
 specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential.
 1.00000000E+00


 PRESSURE

 1

 PRESSURE {REAL}
 enables NPT calculation with specified constant pressure [bar]
 1.00000000E+00


 VOLUME_ISOTROPIC

 1

 VOLUME_ISOTROPIC {LOGICAL}
 volume move is equal in each direction
 T
 T


 MOVE_CENTER_OF_MASS

 1

 MOVE_CENTER_OF_MASS {LOGICAL}
 Moves the center of mass of defined molecules (in volume moves)
 F
 T


 ESIMATE_ACC_PROB

 1

 ESIMATE_ACC_PROB {LOGICAL}
 set the estimation of the acceptance probability using run time information of the energy
 T


 SPECULATIVE_CANCELING

 1

 SPECULATIVE_CANCELING {LOGICAL}
 enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy.
 T


 USE_SCF_ENERGY_INFO

 1

 USE_SCF_ENERGY_INFO {LOGICAL}
 enables or disables the usage of SCF energy information for estimating the acceptance probability.
 F
 T


 RESULT_LIST_IN_MEMORY

 1

 RESULT_LIST_IN_MEMORY {LOGICAL}
 enables the storing of the whole Markov Chain
 F


 INFO_OUT_STEP_SIZE

 1

 INFO_OUT_STEP_SIZE {INTEGER}
 the number the amount of calculated configurations between to output printings.
 1


 RESTART_IN

 1

 RESTART or RSTART {FILENAME}
 if existing use the last restart file

 xxx_unspecified_xxx


 RESTART_OUT

 1

 RESTART or RESTART {INTEGER}
 Defines the frequency to write restart files. If no frequency is specified (lone keyword) the restart file is written at the end (only). If the value is 0, no restart file is written at all. The frequency specifies is related to the calculated Markov chain elements
 1
 9


 ENERGY_FILE_NAME

 1

 ENERGY_FILE_NAME {filename}
 input file name for the exact potential energy calculation.



 PRINT_ONLY_ACC

 1

 PRINT_ONLY_ACC {LOGICAL}
 printing only accepted elements of the Markov Chain.
 T
 T


 PRINT_COORDS

 1

 PRINT_COORDS {LOGICAL}
 printing coordinates of the Markov Chain elements
 T
 T


 PRINT_FORCES

 1

 PRINT_FORCES {LOGICAL}
 printing forces of the Markov Chain elements
 F
 T


 PRINT_DIPOLE

 1

 PRINT_DIPOLE {LOGICAL}
 enables the calculation and printing the exact cell dipoles (only for QS methods)
 F
 T


 PRINT_CELL

 1

 PRINT_CELL {LOGICAL}
 printing the cell vectors of the Markov Chain elements
 F
 T


 PRINT_ENERGIES

 1

 PRINT_ENERGIES {LOGICAL}
 printing the different calculated energies (approximated, scf and exact)
 F
 T


 DOT_TREE

 1

 DOT_TREE {filename}
 file name for GrapgViz dot file

 tmc_tree.dot


 ALL_CONF_FILE_NAME

 1

 ALL_CONF_FILE_NAME {filename}
 file name for printing every single calculated configuration (e.g. for fitting).



 PRINT_TEST_OUTPUT

 1

 PRINT_TEST_OUTPUT {LOGICAL}
 printing different values for regtest comparison
 F
 T


 MOVE_TYPE
 This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.

 SECTION_PARAMETERS

 1

 ATOM_TRANS
 The name of the move type described in this section.
 DEFAULT


 SIZE

 1

 SIZE {real}
 Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP
 1.00000000E+00


 PROB

 1

 PROB {real}
 Defines the probability of the move (considering the ration between the selected moves)
 1.00000000E+00


 INIT_ACC_PROB

 1

 INIT_ACC_PROB {real}
 Defines the initial probability of accepting the move.
 2.30000000E01


 ATOMS

 1

 ATOMS {KIND1} {KIND2} ...
 Defines the atomic kinds involved in the move. Up to now only used for the atom swap.



 NMC_MOVES
 This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.

 NR_NMC_STEPS

 1

 NR_NMC_STEPS {INTEGER}
 the number of Nested Mont Carlo moves with in one MC move should be huge enough to reach euilibrium state
 1


 NMC_FILE_NAME

 1

 NMC_FILE_NAME {filename}
 input file name for the approximate potential for Nested Monte Carlo.

 xxx_unspecified_xxx


 PROB

 1

 PROB {real}
 Defines the probability of the NMC move (considering the ration between the selected other moves)the probabilities of the move types in the NMC section defines only the weight within the NMC steps
 1.00000000E+00


 INIT_ACC_PROB

 1

 INIT_ACC_PROB {real}
 Defines the initial probability of accepting the move.
 5.00000000E01


 MOVE_TYPE
 This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.

 SECTION_PARAMETERS

 1

 ATOM_TRANS
 The name of the move type described in this section.
 DEFAULT


 SIZE

 1

 SIZE {real}
 Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP
 1.00000000E+00


 PROB

 1

 PROB {real}
 Defines the probability of the move (considering the ration between the selected moves)
 1.00000000E+00


 INIT_ACC_PROB

 1

 INIT_ACC_PROB {real}
 Defines the initial probability of accepting the move.
 2.30000000E01


 ATOMS

 1

 ATOMS {KIND1} {KIND2} ...
 Defines the atomic kinds involved in the move. Up to now only used for the atom swap.




 TMC_ANALYSIS
 Analysing the Markov Chain elments with the specified methods

 RESTART

 1

 RESTART {LOGICAL}
 Enables/disables the reading and writing of analysis restart files
 T
 T


 PREFIX_ANA_FILES

 1

 ANA_FILES_PREFIX {prefix}
 specifies a prefix for all analysis files.



 DENSITY

 1

 DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}
 Mass density in the simulation cell, or if specified in sub cubes
 1


 G_R

 1

 G_R or G_R {INTEGER}
 Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2
 1
 1


 CLASSICAL_DIPOLE_MOMENTS

 1

 CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}
 calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.
 T
 T


 DIPOLE_ANALYSIS

 1

 DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}
 Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (x,y,z) .. .. (x,y,z).... (x,yz) are regarded, only use it if this configurations have all the same energy.

 xxx_unspecified_xxx


 DEVIATION

 1

 DEVIATION {LOGICAL}
 Calculates the deviation of the position from the last configuration
 F
 T


 CHARGE
 This section specifies the charge of the MM atoms

 ATOM

 1

 ATOM {KIND1}
 Defines the atomic kind of the charge.


 CHARGE

 1

 CHARGE {real}
 Defines the charge of the MM atom in electron charge unit.




 TMC_ANALYSIS_FILES
 Analysing the Markov Chain elments with the specified methods, reading form default or specified files

 RESTART

 1

 RESTART {LOGICAL}
 Enables/disables the reading and writing of analysis restart files
 T
 T


 PREFIX_ANA_FILES

 1

 ANA_FILES_PREFIX {prefix}
 specifies a prefix for all analysis files.



 DENSITY

 1

 DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}
 Mass density in the simulation cell, or if specified in sub cubes
 1


 G_R

 1

 G_R or G_R {INTEGER}
 Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2
 1
 1


 CLASSICAL_DIPOLE_MOMENTS

 1

 CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}
 calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.
 T
 T


 DIPOLE_ANALYSIS

 1

 DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}
 Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (x,y,z) .. .. (x,y,z).... (x,yz) are regarded, only use it if this configurations have all the same energy.

 xxx_unspecified_xxx


 DEVIATION

 1

 DEVIATION {LOGICAL}
 Calculates the deviation of the position from the last configuration
 F
 T


 NR_TEMPERATURE

 1

 NR_TEMP {INTEGER}
 the number of different temperature for parallel tempering
 1


 TEMPERATURE

 1

 TEMPERATURE {REAL} OR TEMPERATURE {REAL} {REAL} ...
 one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE
 3.30000000E+02


 DIRECTORIES

 1

 DIRECTORIES {DIR1/} {DIR2/} ...
 Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming
 ./


 FORCE_ENV_FILE

 1

 FORCE_ENV_FILE {filename}
 input file name for force env, to get initial configuration with dimensions and cell




 POSITION_FILE

 1

 POSITION_FILE {filename}
 file name for analysing the position file




 CELL_FILE

 1

 CELL_FILE {filename}
 file name for analysing the cell file




 DIPOLE_FILE

 1

 DIPOLE_FILE {filename}
 file name for analysing the dipole file




 START_ELEM

 1

 START_ELEM {INTEGER}
 start analysis at element with number #
 1


 END_ELEM

 1

 END_ELEM {INTEGER}
 end analysis at element with number #
 1


 CHARGE
 This section specifies the charge of the MM atoms

 ATOM

 1

 ATOM {KIND1}
 Defines the atomic kind of the charge.


 CHARGE

 1

 CHARGE {real}
 Defines the charge of the MM atom in electron charge unit.





 PINT
 The section that controls a path integral run

 P

 1


 Specify number beads to use
 3


 PROC_PER_REPLICA

 1


 Specify number of processors to use for each replica
 0


 NUM_STEPS

 1


 Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps)
 3


 MAX_STEP

 1


 Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)
 10


 ITERATION

 1


 Specify the iteration number from which it should be counted
 0


 TEMP

 1


 The temperature you want to simulate
 3.00000000E+02
 K


 T_TOL
 TEMP_TO

 1


 threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.
 0.00000000E+00
 K


 DT

 1

 dt 1.0
 timestep (might be subdivised in nrespa subtimesteps
 1.00000000E+00
 fs


 NRESPA

 1


 number of respa steps for the bead for each md step
 5


 TRANSFORMATION


 
 NORMAL


 
 STAGE



 1

 TRANSFORMATION (NORMALSTAGE)
 Specifies the coordinate transformation to use
 NORMAL


 FIX_CENTROID_POS

 1


 Propagate all DOF but the centroid  useful for equilibration of the noncentroid modes (activated only if TRANSFORMATION==NORMAL)
 F
 T


 NORMALMODE
 Controls the normal mode transformation

 Q_CENTROID

 1


 Value of the thermostat mass of centroid degree of freedom
 1.00000000E+00


 Q_BEAD

 1


 Value of the thermostat mass of noncentroid degrees of freedom
 1.00000000E+00


 MODEFACTOR

 1


 mass scale factor for noncentroid degrees of freedom
 1.00000000E+00



 STAGING
 The section that controls the staging transformation

 J

 1


 Value of the j parameter for the staging transformation
 2


 Q_END

 1


 Value of the nosehoover mass for the endbead (Q_end)
 2



 BEADS
 Sets positions and velocities of the beads

 COORD
 The positions for BEADS used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for BEADS used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system




 NOSE
 Controls the NoseHoover thermostats

 NNOS

 1


 length of nosehoover chain. 0 means no thermostat
 2


 COORD
 The positions for NOSE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 VELOCITY
 The velocities for NOSE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify velocities of the system




 GLE
 paramameters of the gle thermostat. This section can be generated from https://epflcosmo.github.io/gle4md/index.html?page=matrix

 Ceriotti2009
 99


 Ceriotti2009b
 100


 NDIM

 1

 NDIM 6
 Size of the gle matrix
 5


 A_SCALE

 1

 A_SCALE 0.5
 scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).
 1.00000000E+00
 ps^1


 A_LIST

 1

 A_LIST real real real
 A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_44.acentered on w_0=40 cm^1.
 internal_cp2k


 C_LIST

 1

 C_LIST real real real
 C matrix
 K_e


 THERMOSTAT_ENERGY
 Information to initialize the CSVR thermostat energy.

 DEFAULT_KEYWORD

 1


 Specify an initial thermostat energy for CSVR thermostat.
 internal_cp2k



 RNG_INIT
 Information to initialize the parallel random number generator streams

 DEFAULT_KEYWORD

 1

 {RNG record string}
 Specify an initial RNG stream record



 S
 The s variable for GLE used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify s variable for GLE thermostat




 INIT
 Controls the initialization if the beads are not present

 LEVY_POS_SAMPLE

 1


 Sample bead positions assuming free particle behavior (performs a Levy random walk of length P around the classical position of each atom at the physical temperature defined in PINT%TEMP)
 F
 T


 LEVY_CORRELATED

 1


 Use the same Levy path for all atoms, though with massdependent variances (might help at very low T)
 F
 T


 LEVY_TEMP_FACTOR

 1


 Multiplicative correction factor for the temperature at which the Levy walk is performed (correction is due to the interactions that modify the spread of a free particle)
 1.00000000E+00


 LEVY_SEED

 1

 LEVY_SEED <INTEGER>
 Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions.
 1234


 RANDOMIZE_POS

 1


 add gaussian noise to the positions of the beads
 F
 T


 CENTROID_SPEED

 1


 adds random velocity component to the centroid modes (useful to correct for the averaging out of the speed of various beads)
 F
 T


 VELOCITY_QUENCH

 1


 set the initial velocities to zero
 F
 T


 VELOCITY_SCALE

 1


 scale initial velocities to the temperature given in MOTION%PINT%TEMP
 F
 T



 HELIUM
 The section that controls optional helium solvent environment (highly experimental, not for general use yet)

 SECTION_PARAMETERS

 1

 silent
 Whether or not to actually use this section
 F
 T


 HELIUM_ONLY

 1


 Simulate helium solvent only, disregard solute entirely
 F
 T


 NUM_ENV

 1


 Number of independent helium environments (only for restarts, do not set explicitly)
 1


 POTENTIAL_FILE_NAME

 1


 Name of the Helium interaction potential file
 HELIUM.POT


 NATOMS

 1


 Number of helium atoms
 64


 NBEADS

 1


 Number of helium path integral beads
 25


 INOROT

 1


 Number of MC iterations at the same time slice(s)
 10000


 IROT

 1


 how often to reselect the time slice(s) to work on
 10000


 BISECTION

 1


 how many time slices to change at once (+1). Must be a power of 2 currently
 8


 MAX_PERM_CYCLE

 1


 how large cyclic permutations to try
 6


 PERIODIC

 1


 Use periodic boundary conditions for helium
 F


 CELL_SIZE

 1


 PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent  give only two of them; NOTE 2: for small cell sizes specify NATOMS instead)
 angstrom


 CELL_SHAPE


 
 CUBE


 
 OCTAHEDRON



 1

 CELL_SHAPE (CUBEOCTAHEDRON)
 PBC unit cell shape for helium
 CUBE


 DENSITY

 1


 trial density of helium for determining the helium box size
 2.18600000E02
 angstrom^3


 PRESAMPLE

 1


 Presample He coordinates before first PIMD step
 F


 DROP_UNUSED_ENVS

 1


 Drop He environments if N_restart > N_runtime (Warning: this will cause data loss in the restart file!)
 F


 MSAMPLING
 Permutation cycle length sampling settings

 MVALUE

 1


 Value of m treated in a special way
 1


 MRATIO

 1


 Probability ratio betw MVALUE and other cycle lengths
 1.00000000E+00



 RDF
 Radial distribution function generation settings

 MAXR

 1


 Maximum RDF range, defaults to unit cell size
 angstrom


 NBIN

 1


 Number of bins
 700



 RHO
 Density distribution settings

 SECTION_PARAMETERS

 1


 Whether or not to actually calculate densities (requires significant amount of memory, depending on the value of NBIN)
 F
 T


 NBIN

 1


 Number of bins
 100


 IWEIGHT

 1


 Weight the restarted density should be given (number of MC steps used to average the restarted density, negative value  the same weight as the runtime density, usually should not be changed)
 1


 CUBE_DATA
 Density data used for restarts

 DEFAULT_KEYWORD

 1

 {Real} ...
 Cubefile data




 COORD
 The positions for HELIUM used for restart

 DEFAULT_KEYWORD

 1

 {Real} ...
 Specify positions of the system



 PERM
 Permutation state used for restart

 DEFAULT_KEYWORD

 1

 {Integer} ...
 Specify particle index permutation for every helium atom



 FORCE
 Forces exerted by the helium on the solute system (used for restarts)

 DEFAULT_KEYWORD

 1

 {Real} ...
 Number of real values should be 3 * <num_solute_atoms> * <num_solute_beads>



 RNG_STATE
 Random number generator state for all processors

 DEFAULT_KEYWORD

 1

 automatically filled, do not edit by hand
 Three real arrays of DIMENSION(3,2) times two RNG streams  36 real values per processor



 PRINT
 The section that controls the output of the helium code

 ENERGY
 Controls the output of the helium energies (averaged over MC step)

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 SDENSITY
 Controls the output of the helium superfluid density

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 LOW
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 COORDINATES
 Controls the output of helium coordinates

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 FORMAT


 
 PDB
 Bead coordinates and connectivity is written in PDB format

 
 XYZ
 Only bead coordinates are written in XYZ format


 1

 FORMAT (PDBXYZ)
 Output file format for the coordinates
 PDB


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 RDF
 Controls the output of the helium radial distribution function

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 RHO
 Controls the output of the helium density (Gaussian cube file format)

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NUMERIC


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 BACKUP_COPIES

 1

 BACKUP_COPIES {int}
 Specifies the maximum number of backup copies.
 1


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 100


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 PLENGTH
 Controls the output of the helium permutation length

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 MEDIUM
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
 1


 SHELL_OPT

 1

 SHELL_OPT <INTEGER>
 Iteration level for the ShellCore distances optimization steps
 1




 ACCEPTS
 Controls the output of the helium acceptance data

 SECTION_PARAMETERS


 
 ON


 
 OFF


 
 SILENT


 
 LOW


 
 MEDIUM


 
 HIGH


 
 DEBUG



 1

 silent
 Level starting at which this proprety is printed
 HIGH
 SILENT


 __CONTROL_VAL

 1


 hidden parameter that controls storage, printing,... of the print_key
 8


 ADD_LAST


 
 NO
 Do not mark last iteration specifically

 
 NUMERIC
 Mark last iteration with its iteration number

 
 SYMBOLIC
 Mark last iteration with lowercase letter l


 1

 ADD_LAST (NONUMERICSYMBOLIC)
 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.
 NO


 COMMON_ITERATION_LEVELS

 1

 COMMON_ITERATION_LEVELS <INTEGER>
 How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
 1


 FILENAME

 1

 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 projectnamefilename. 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

 1

 LOG_PRINT_KEY <LOGICAL>
 This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
 F
 T


 EACH
 This section specifies how often this proprety 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.

 __ROOT__

 1

 __ROOT__ <INTEGER>
 Iteration level for __ROOT__ (fictitious iteration level)
 1


 JUST_ENERGY

 1

 JUST_ENERGY <INTEGER>
 Iteration level for an ENERGY/ENERGY_FORCE calculation.
 1


 POWELL_OPT

 1

 POWELL_OPT <INTEGER>
 Iteration level for POWELL based optimization steps.
 1


 QS_SCF

 1

 QS_SCF <INTEGER>
 Iteration level for the SCF Steps.
 1


 XAS_SCF

 1

 XAS_SCF <INTEGER>
 Iteration level for the XRay Absorption Spectroscopy (XAS) SCF Steps.
 1


 MD

 1

 MD <INTEGER>
 Iteration level for the MD steps.
 1


 METADYNAMICS

 1

 METADYNAMICS <INTEGER>
 Iteration level for the METADYNAMICS steps (number of hills added).
 1


 GEO_OPT

 1

 GEO_OPT <INTEGER>
 Iteration level for the Geometry optimization steps.
 1


 ROT_OPT

 1

 ROT_OPT <INTEGER>
 Iteration level for the Rotational optimization steps in the Dimer Calculation.
 1


 CELL_OPT

 1

 CELL_OPT <INTEGER>
 Iteration level for the Cell optimization steps.
 1


 BAND

 1

 BAND <INTEGER>
 Iteration level for the Band Calculation Steps
 1


 EP_LIN_SOLVER

 1

 EP_LIN_SOLVER <INTEGER>
 Iteration level for the Energy Perturbation (EP) linear solver
 1


 SPLINE_FIND_COEFFS

 1

 SPLINE_FIND_COEFFS <INTEGER>
 Iteration level for the solution of the coefficients of the splines
 1


 REPLICA_EVAL

 1

 REPLICA_EVAL <INTEGER>
 Iteration level for the evaluation of the Replica Environment
 1


 BSSE

 1

 BSSE <INTEGER>
 Iteration level for the Basis Set Superposition Error (BSSE) Calculation
