the energy jump in the Pt-single H2O system under the run_type of GEO_OPT

jiabo le lejia... at 163.com
Sat Nov 8 00:24:59 CET 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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