[CP2K-user] Restart of normal mode calculations
Thomas Niehaus
t.a.... at gmail.com
Thu Sep 17 08:33:15 UTC 2020
Dear board members,
I am running a VIBRATIONAL_ANALYSIS job on a Linux cluster and would like
to restart an unfinished calculation. CP2K runs SCF calculations for all
displaced geometries in parallel and creates also corresponding restart
files. How do I need to modify the input file that CP2K reads those restart
files and simply continues unfinished SCF tasks? I attach my input file.
Thanks for your help!
- Thomas Niehaus
&GLOBAL
! the project name is made part of most output files... useful to keep
order
PROJECT CRY
! various runtypes (energy, geo_opt, etc.) available.
RUN_TYPE VIBRATIONAL_ANALYSIS
! limit the runs to 30min
WALLTIME 180000
! reduce the amount of IO
IOLEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
! the electronic structure part of CP2K is named Quickstep
METHOD Quickstep
&DFT
! basis sets and pseudopotential files can be found in cp2k/data
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
! GGA restart to provide a good initial density matrix
!!WFN_RESTART_FILE_NAME CRY-RESTART-GGA.wfn
! Charge and multiplicity
CHARGE 0
MULTIPLICITY 1
&MGRID
NGRIDS 5
CUTOFF 1400
REL_CUTOFF 80
&END MGRID
&QS
! use the GPW method (i.e. pseudopotential based calculations with
the Gaussian and Plane Waves scheme).
METHOD GPW
! default threshold for numerics ~ roughly numerical accuracy of the
total energy per electron,
! sets reasonable values for all other thresholds.
EPS_DEFAULT 5.0E-10
! used for MD, the method used to generate the initial guess.
EXTRAPOLATION ASPC
&END
&POISSON
PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and
a wavelet solver
&END
! use the OT METHOD for robust and efficient SCF, suitable for all
non-metallic systems.
&SCF
SCF_GUESS RESTART ! can be used to RESTART an interrupted calculation
MAX_SCF 200
EPS_SCF 5.0E-10 ! accuracy of the SCF procedure typically 1.0E-6 -
1.0E-7
&OT
! an accurate preconditioner suitable also for larger systems
PRECONDITIONER FULL_SINGLE_INVERSE
! the most robust choice (DIIS might sometimes be faster, but not
as stable).
MINIMIZER DIIS
&END OT
! do not store the wfn during MD
&PRINT
&RESTART ON
&END
&END
&END SCF
! specify the exchange and correlation treatment
&XC
! use a PBE functional
&XC_FUNCTIONAL
&PBE
! 100% GGA exchange
SCALE_X 1.0
! 100% GGA correlation
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS
PERIODIC
&END
&END
&END DFT
! description of the system
&SUBSYS
&CELL
ABC 12.889 6.852 6.784
ALPHA_BETA_GAMMA 90.0 104.92 90.0
&END CELL
! atom coordinates can be in the &COORD section,
! or provided as an external file.
&TOPOLOGY
COORD_FILE_NAME opt.xyz
COORD_FILE_FORMAT XYZ
&END
! MOLOPT basis sets are fairly costly,
! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements
! their contracted nature makes them suitable
! for condensed and gas phase systems alike.
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&VIBRATIONAL_ANALYSIS
INTENSITIES
DX 0.001
FULLY_PERIODIC
&PRINT
&PROGRAM_RUN_INFO ON
&END
&END
&END
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