GEO_OPT convergence problems
daniela ortega ulloa
d.orte... at gmail.com
Mon May 30 07:54:03 UTC 2016
Hello all,
I am a begginer in cp2k and I was running a calculation optimization and I
had no luck with any convergence criterion. I am working in a
organometallic system with nickel for olefin polymerization. I have modeled each
of the steps of polymerization and irc calculations in g09 and I want to do
a qm/mm simulation in the future for simulate the reaction with solvent.
In g09 I ran my calculations with the functional M06L and with the basis
set 6-31g(d,p) and the pseudopotential LANL2DZ for nickel. Now, in cp2k I
tryed to use a similar methodology, so I ran the optimization with the
same functional and with the method GPW with MOLOPT basis set
DZVP-MOLOPT-SR-GTH (is the only one available for nickel!!) and testing
different potentials like pbe, blyp and bp. But my problem is the
convergence is not working!
I have this problem in all cases:
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-492.955447567350575
-------- Informations at step = 200 ------------
Optimization Method = BFGS
Total Energy = -492.9554475674
Real energy change = -6.5227326040
Predicted change in energy = -0.4669738312
Scaling factor = 0.2426849811
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2280.688
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0785009666
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 8.0724828717
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 1.2323774969
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
And my input file:
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME test-pbe
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME MOLOPT_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&SCF
MAX_SCF 25
EPS_SCF 5.0000000000000000E-07
EPS_DIIS 1.0000000000000000E-02
SCF_GUESS ATOMIC
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 5.0000000000000000E-07
MAX_SCF 20
&END OUTER_SCF
&END SCF
&QS
METHOD GPW
&END QS
&MGRID
CUTOFF 280
&END MGRID
&XC
&XC_FUNCTIONAL
&LIBXC T
FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L
&END LIBXC
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&END DFT
&SUBSYS
&CELL
ABC 12.409 9.590 12.365
PERIODIC NONE
&END CELL
&COORD
Ni -1.14122200 1.26740800 -0.85269100
N -1.00244900 0.59651800 0.97457100
N 0.81202600 0.52169400 -1.09930500
C -3.80923000 2.15082300 1.76855300
H -2.96549300 2.54667300 2.32728200
H -4.67188400 1.82334700 2.34216700
C -3.78050100 2.06754300 0.42607600
C -2.62646700 2.50205400 -0.36635600
H -1.95482900 3.17904000 0.18184200
H -2.93781800 2.96160000 -1.30992100
C -4.96065500 1.54620900 -0.34126900
H -4.66818300 0.75482400 -1.04390100
H -5.41498500 2.33851400 -0.94833000
H -5.73270700 1.13952700 0.31706500
C -0.27420400 1.82396400 3.01425900
H -1.13834800 1.35743600 3.49242400
H -0.50984500 2.88848900 2.89677000
H 0.59296300 1.73843500 3.67302200
C 0.01157900 1.23837600 1.65883400
C 1.23838300 1.41976400 1.08186600
H 2.01417600 1.86634100 1.69578600
C 1.66015600 0.77049500 -0.13346200
C -1.73805100 -0.41727700 1.48655500
C -2.23746500 -2.22811400 3.11791800
H -1.93539900 -2.77515800 4.00611800
C -3.67663000 -1.89377200 1.23527200
H -4.54504200 -2.18675600 0.64992400
C -2.87667300 -0.87511000 0.77272800
C 1.17559100 -0.23363900 -2.24959900
C 0.57679200 -1.50896500 -2.39223200
C 0.84412900 -2.24954100 -3.54242800
H 0.39299600 -3.23082700 -3.65961300
C 1.67538300 -1.75312300 -4.54102000
C 2.24538600 -0.49833600 -4.39433800
H 2.89294000 -0.10736200 -5.17691700
C 2.01260000 0.28862000 -3.26081900
C -1.03710800 2.07770200 -2.72948500
H -1.42855800 3.09099800 -2.70150100
H 0.00020000 1.96952300 -3.02670200
C -1.87376400 0.97530300 -2.71671200
H -1.49250300 -0.00693400 -2.99924700
H -2.95575300 1.08316000 -2.68698100
C 3.09856200 0.35394400 -0.16325600
H 3.35445400 -0.14423200 0.77628100
H 3.32206500 -0.30998900 -0.99907200
H 3.73914200 1.24016200 -0.23925000
H -3.09048400 -0.38466100 -0.17390200
H 1.87382400 -2.34353500 -5.43099300
C -0.31768600 -2.04956300 -1.29556800
H -0.91809800 -1.20205500 -0.93092500
C 2.68163700 1.65152900 -3.18621700
H 2.36540600 2.14242100 -2.25608900
C -1.29423300 -3.11779600 -1.77007300
H -1.87180100 -2.78939400 -2.64136000
H -0.78535000 -4.04989700 -2.04041700
H -1.99903600 -3.35830600 -0.96800800
C 0.49460700 -2.56745900 -0.10567200
C -3.38406300 -2.56604900 2.43697700
H 1.15591600 -3.38405600 -0.41619700
C -1.39656900 -1.18868100 2.65244600
H 1.11875600 -1.79421900 0.35495700
H -0.17441700 -2.95732300 0.66994600
H 2.74385500 3.54063400 -4.25582200
C 2.28312800 2.55308900 -4.35849700
H 2.62838700 2.13056400 -5.30833800
C -0.12550500 -1.07043400 3.22966500
N 0.94958000 -1.00006700 3.67190300
H 1.20229000 2.69414500 -4.44269600
C 4.20830400 1.52653500 -3.17655000
H 4.67602500 2.50707200 -3.04131900
H 4.57485800 0.86526400 -2.38881100
H 4.56501000 1.12503500 -4.13161900
H -4.02266400 -3.36518100 2.79641900
B 2.59502900 -0.74417300 3.81623700
F 2.69499100 0.62625800 3.87960400
F 3.08238700 -1.26416200 2.63754100
F 2.98733000 -1.40097100 4.93385100
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH-q3
POTENTIAL GTH-PBE-q3
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH-q5
POTENTIAL GTH-PBE-q5
&END KIND
&KIND F
BASIS_SET DZVP-MOLOPT-SR-GTH-q7
POTENTIAL GTH-PBE-q7
&END KIND
&KIND Ni
BASIS_SET DZVP-MOLOPT-SR-GTH-q18
POTENTIAL GTH-PBE-q18
&END KIND
&END SUBSYS
&END FORCE_EVAL
I would greatly appreciate your help!
Thank you very much,
Daniela Ortega U.
Laboratorio de Química Teórica Computacional (QTC)
Departamento de Química Física
Facultad de Química
Pontificia Universidad Católica de Chile
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