the energy jump in the Pt-single H2O system under the run_type of GEO_OPT
jiabo le
lejia... at 163.com
Fri Nov 7 23:24:59 UTC 2014
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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