[CP2K:5830] the energy jump in the Pt-single H2O system under the run_type of GEO_OPT
Ali KACHMAR
ali.kac... at gmail.com
Sun Nov 16 20:38:19 UTC 2014
Hi,
I would not call it a jump in energy optimization. nothing to worry about
it!!
You have to worry more about:
1) adsorption energy of H2O and its adsorption site (references : A.
Michaelides probably with cp2k people)
2) Did you reproduce correctly the Pt....O distance ? ( references: Peter
Feibelman)
3) and more important is to see what's the contribution of the VDW energy
on the absorption energy
4) a good test would be to do a separate calculation without and with
DFT-D3 to see if the later is
accounting for the VDW energy . I am afraid because there was recent
discussion about a possible bug of dependence of the DFT-D3 dispersion
energy on the amount of vacuum in a slab calculation if I still remember
well.
please have a look at this thread
https://groups.google.com/forum/#!searchin/cp2k/dft-d3/cp2k/Ugh1WpUyU0s/NwnReV9u07sJ
Best regards,
A. Kachmar
On Sat, Nov 8, 2014 at 2:24 AM, jiabo le <lejia... at 163.com> wrote:
> I am testing the system of Pt(111)-single H2O with supercell of 6 x 6, and
> the thickness is 5 layers, vacuum is 15 A, while I found this system can
> not be converged smoothly, some energy jumps appear in this process, like i
> = 61-62, corresponding to the whole Pt atoms oscillating in the XY plane,
> which has caused apparent absorption energy deviation from real value, I
> guess maybe my supercell is still not large enough for this test or some
> parameters in my input are not well-optimised. I have uploaded the
> structure file and attached the energy data and input below. Does anyone
> know the reason for this strange phenomenon?
>
> Total Force_Eval Energy
> i = 1, E = -21649.9597644190
> i = 2, E = -21649.9864677120
> i = 3, E = -21649.9980492493
> i = 4, E = -21650.0005444941
> i = 5, E = -21650.0016303839
> i = 6, E = -21650.0023068849
> i = 7, E = -21650.0031097710
> i = 8, E = -21650.0024630152
> i = 9, E = -21650.0045791308
> i = 10, E = -21650.0051938689
> i = 11, E = -21650.0059394875
> i = 12, E = -21650.0061633136
> i = 13, E = -21650.0044223890
> i = 14, E = -21650.0066154602
> i = 15, E = -21650.0067944171
> i = 16, E = -21650.0069242941
> i = 17, E = -21650.0070368238
> i = 18, E = -21650.0072816285
> i = 19, E = -21650.0077362287
> i = 20, E = -21650.0082402096
> i = 21, E = -21650.0076845962
> i = 22, E = -21650.0089602156
> i = 23, E = -21650.0090616050
> i = 24, E = -21650.0091740021
> i = 25, E = -21650.0067838978
> i = 26, E = -21650.0095101270
> i = 27, E = -21650.0095969928
> i = 28, E = -21650.0099440162
> i = 29, E = -21650.0094016835
> i = 30, E = -21650.0107034536
> i = 31, E = -21650.0108209268
> i = 32, E = -21650.0110171277
> i = 33, E = -21650.0117231779
> i = 34, E = -21650.0122615116
> i = 35, E = -21650.0130816754
> i = 36, E = -21650.0124580125
> i = 37, E = -21650.0142105243
> i = 38, E = -21650.0144496718
> i = 39, E = -21650.0147047047
> i = 40, E = -21650.0149328019
> i = 41, E = -21650.0117227710
> i = 42, E = -21650.0152910130
> i = 43, E = -21650.0153826444
> i = 44, E = -21650.0154930623
> i = 45, E = -21650.0155596717
> i = 46, E = -21650.0156053820
> i = 47, E = -21650.0156459976
> i = 48, E = -21650.0156809686
> i = 49, E = -21650.0157743973
> i = 50, E = -21650.0158719714
> i = 51, E = -21650.0159700113
> i = 52, E = -21650.0160350482
> i = 53, E = -21650.0161077445
> i = 54, E = -21650.0161584959
> i = 55, E = -21650.0164035721
> i = 56, E = -21650.0093231341
> i = 57, E = -21650.0165701859
> i = 58, E = -21650.0166166674
> i = 59, E = -21650.0167699446
> i = 60, E = -21650.0169364281
> i = 61, E = -21650.0172895914
> i = 62, E = -21649.9444102206
> i = 63, E = -21649.9819903631
> i = 64, E = -21650.0048879420
> i = 65, E = -21650.0142440075
> i = 66, E = -21650.0175283264
> i = 67, E = -21650.0180241571
> i = 68, E = -21650.0181559788
> i = 69, E = -21650.0182177444
> i = 70, E = -21650.0183220939
> i = 71, E = -21650.0184011868
> i = 72, E = -21650.0184750424
> i = 73, E = -21650.0185356568
> i = 74, E = -21650.0186010935
> i = 75, E = -21650.0186774659
> i = 76, E = -21650.0187767858
> i = 77, E = -21650.0189068515
> i = 78, E = -21650.0189953036
> i = 79, E = -21650.0191078714
> i = 80, E = -21650.0191428959
> i = 81, E = -21650.0191971160
> i = 82, E = -21650.0192167671
> i = 83, E = -21650.0192515009
> i = 84, E = -21650.0192669407
> i = 85, E = -21650.0192831782
> i = 86, E = -21650.0192964990
> i = 87, E = -21650.0193081170
> i = 88, E = -21650.0193188070
> i = 89, E = -21650.0193280165
> i = 90, E = -21650.0193381954
> i = 91, E = -21650.0193455222
> i = 92, E = -21650.0193531908
> i = 93, E = -21650.0193598389
> i = 94, E = -21650.0193669999
> i = 95, E = -21650.0193754495
> i = 96, E = -21650.0193822362
> i = 97, E = -21650.0193878222
> i = 98, E = -21650.0193919478
> i = 99, E = -21650.0193953575
> i = 100, E = -21650.0193982070
> i = 101, E = -21650.0194006357
> i = 102, E = -21650.0194063903
>
> input
> &FORCE_EVAL
> &PRINT
> &FORCES
> &END
> &END
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
> POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> &MGRID
> CUTOFF 400
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-13
> EXTRAPOLATION ASPC
> EXTRAPOLATION_ORDER 2
> &END QS
> &SCF
> SCF_GUESS RESTART
> EPS_SCF 3.0E-7
> MAX_SCF 500
> ADDED_MOS 500
> CHOLESKY INVERSE
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.3
> BETA 1.5
> NBROYDEN 12
> &END
> &PRINT
> &RESTART
> &EACH
> QS_SCF 50
> &END
> ADD_LAST NUMERIC
> &END
> &END
> &END SCF
>
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
>
> &PRINT
> &PDOS
> COMPONENTS
> NLUMO -1
> ADD_LAST NUMERIC
> &EACH
> GEO_OPT 0
> &END EACH
> &END PDOS
> &MO_CUBES
>
> NHOMO -1
> NLUMO -1
> WRITE_CUBE F
> ADD_LAST NUMERIC
> &EACH
> GEO_OPT 0
> &END EACH
> &END MO_CUBES
>
> &V_HARTREE_CUBE ON
> APPEND T
> ADD_LAST NUMERIC
> &EACH
> GEO_OPT 0
> &END EACH
> &END V_HARTREE_CUBE
> &END PRINT
> &END DFT
>
> &SUBSYS
> &CELL
> ABC [angstrom] 16.648 16.648 24.062
> ALPHA_BETA_GAMMA 90 90 120
> &END CELL
> &COORD
> ...
> ...
> ..
> &END COORD
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND Pt
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q18
> &END KIND
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q1
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT Pt
> RUN_TYPE GEO_OPT
> PRINT_LEVEL medium
> &END GLOBAL
>
> &MOTION
> &GEO_OPT
> TYPE minimization
> OPTIMIZER BFGS
> MAX_ITER 200
> &END GEO_OPT
> &PRINT
> &TRAJECTORY
> &EACH
> MD 10
> &END EACH
> &END TRAJECTORY
> &VELOCITIES OFF
> &END VELOCITIES
> &FORCES ON
> &END FORCES
> &RESTART_HISTORY
> &EACH
> MD 2000
> &END EACH
> &END RESTART_HISTORY
> &RESTART
> BACKUP_COPIES 1
> &END RESTART
> &END PRINT
>
> &END MOTION
>
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