Unusually long time for geometry optimization
Megha Anand
meghaan... at gmail.com
Sun Oct 23 21:34:08 UTC 2016
Dear CP2K lovers,
Please help me figure out what I doing wrong. I am using GAPW method
(non-periodic) to perform geometry optimization on an iron complex. The
starting geometry for the CP2K job was taken from G03 output and it took
~900 steps for the same geometry to converge. The final energy differs from
G03 energy by almost 0.1a.u.
Since there could be so many variables in my input that could be
contributing to the problem, I am lost as to where to start from. Experts
please help me with your suggestions so that I can settle down with
starting conditions for my system in this project. I took inputs from
different discussions on this group to create the input but it does not
seem to be working for my system.
I have attached the input and output file. Thank you so much for your help
and time - Megha
&GLOBAL
PROJECT fe3-3w-2oh-cis+_3
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
WALLTIME 86400
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
POTENTIAL_FILE_NAME /share/apps/cp2k_libxc/cp2k/tests/QS/POTENTIAL
CHARGE 1
MULTIPLICITY 6
UKS T
&MGRID
CUTOFF 200
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT TRUE
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
MAX_SCF 10
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END OT
&OUTER_SCF
EPS_SCF 1.0E-5
MAX_SCF 15
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 2.0
&END MT
&END POISSON
&PRINT
&E_DENSITY_CUBE
FILENAME ./test
&END
&TOT_DENSITY_CUBE
FILENAME ./test_tot
&END
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 30.00 30.00 30.00
PERIODIC NONE
&END CELL
&COORD
Fe 14.9401246767 15.1730170871 14.3555002843
O 15.0596344159 16.9375282790 13.2975453974
H 14.2538678680 17.4507795693 13.0956155106
O 14.9453553252 13.1927626321 13.4194819910
H 15.2843021499 12.4108541291 13.8987295398
O 17.0510615103 15.1758350735 13.8809994066
H 17.4911849711 14.6195675836 13.2096008254
O 13.1717319321 15.0601396151 14.2257170309
H 12.5061415142 15.1689270656 14.9281003482
O 15.5436038502 15.1772185519 16.0226634710
H 15.0556045457 15.2777287347 16.8590316379
H 17.5187009092 15.0566722014 14.7328323963
H 13.9828597805 13.0516518317 13.2933983562
H 15.8433357996 17.5198182449 13.2734036704
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
&KIND H
BASIS_SET 6-31G**
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET 6-31G**
POTENTIAL ALL
&END KIND
&KIND Fe
BASIS_SET 6-31G**
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER CG
MAX_ITER 2000
RMS_DR 0.10E-04
MAX_DR 0.30E-04
RMS_FORCE 0.10E-04
MAX_FORCE 0.30E-04
&CG
MAX_STEEP_STEPS 0
&LINE_SEARCH
TYPE 2PNT
&2PNT
MAX_ALLOWED_STEP 0.20
&END
&END
&END CG
&END GEO_OPT
&PRINT
&CELL HIGH
&END CELL
&STRUCTURE_DATA HIGH
&END STRUCTURE_DATA
&END PRINT
&END MOTION
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