Non-variational SCF energies

Chris E christoph... at gmail.com
Fri Jan 10 05:57:49 UTC 2014


Dear All,

Running single point energy calculations for Pt55 on a silica surface (322 
atoms total) I observed non-variational energies during the SCF run:

 57 Broy./Diag. 0.10E+00    8.3     0.00000170     -6610.1017613393 
-1.67E-04
    58 Broy./Diag. 0.10E+00    8.0     0.00000111     -6610.1017113614 
 5.00E-05
    59 Broy./Diag. 0.10E+00    7.5     0.00000361     -6610.1015545569 
 1.57E-04
    60 Broy./Diag. 0.10E+00    7.7     0.00000111     -6610.1012507621 
 3.04E-04
    61 Broy./Diag. 0.10E+00    7.8     0.00000045     -6610.1010715721 
 1.79E-04

  *** SCF run converged in    61 steps ***
 
Notice that the energy is actually going up for the final steps prior to 
convergence. My input script is below. I am nervous to move forward with my 
production simulations with this occurring. Is this something specific to 
CP2K or should I be worried? And if so, is there something in my input 
causing this?

Any help is appreciated. 

Thanks,

Chris

Input script:
&FORCE_EVAL
  METHOD QS
  &DFT
    &MGRID
      CUTOFF 350
      NGRIDS 5
    &END MGRID
    &QS
       EPS_DEFAULT 1.0E-12
       MAP_CONSISTENT
    &END QS
    &SCF
         SCF_GUESS  RESTART
         EPS_SCF 5.0E-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   0.1
              BETA    1.5
              NBROYDEN  8
         &END
         &PRINT
          &RESTART
           &EACH
               QS_SCF 50
           &END
           ADD_LAST NUMERIC
          &END
         &END
    &END SCF
    &XC
      DENSITY_CUTOFF     1.0000000000000000E-10
      GRADIENT_CUTOFF     1.0000000000000000E-10
      TAU_CUTOFF     1.0000000000000000E-10
      &XC_FUNCTIONAL PBE
       &PBE
        PARAMETRIZATION REVPBE                   
       &END PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL                    
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME dftd3.dat
           R_CUTOFF 15.0
            VERBOSE_OUTPUT .TRUE.
         &END PAIR_POTENTIAL
      &END vdw_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
     ABC 23.742 18.2761 38
     PERIODIC XYZ
    &END CELL
     &TOPOLOGY
      COORD_FILE_NAME ./geo.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &KIND Si
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE-q4
   &BASIS
 1
 2 0 2 4 2 2 1
      1.256767641387  0.227718466600 -1.025748084300  0.067776267500 
 0.099785628800  0.159026680300
      0.506394122478 -0.024323599300  0.694283033300 -0.213716770200 
-0.411985229800  0.392330436800
      0.238883845662 -0.558639778900  0.058162561600 -0.409893726600 
-0.057183126300  0.393085151800
      0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 
 0.700307869400  0.550337119000
   &END BASIS
   &POTENTIAL
    2    2
     0.44000000    1    -6.26928833
    2
     0.43563383    2     8.95174150    -2.70627082
                                        3.49378060
     0.49794218    1     2.43127673
   &END POTENTIAL
  &END KIND
  &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
   &BASIS
 1
 2 0 2 5 2 2 1
     10.389228018317  0.126240722900  0.069215797900 -0.061302037200 
-0.026862701100  0.029845227500
      3.849621072005  0.139933704300  0.115634538900 -0.190087511700 
-0.006283021000  0.060939733900
      1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 
-0.224839187800  0.732321580100
      0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 
 0.380324658600  0.893564918400
      0.162491615040 -0.242351537800  1.102830348700 -0.257388983000 
 1.054102919900  0.152954188700
   &END BASIS
   &POTENTIAL
    2    4
     0.24455430    2   -16.66721480     2.48731132
    2
     0.22095592    1    18.33745811
     0.21133247    0
   &END POTENTIAL
  &END KIND
  &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
   &BASIS
 1
 2 0 1 5 2 1
     10.068468228533 -0.033917444900  0.059193775500  0.009905134400
      2.680222868089 -0.122202212100  0.843318328900  0.122449566500
      0.791501539122 -0.443818861200 -1.155707115500  0.477183240900
      0.239116150487 -0.453182186600  0.049479621200  0.547919678200
      0.082193184441 -0.131612861500  0.522708738000  0.869031854000
   &END BASIS
   &POTENTIAL
    1
     0.20000000    2    -4.17890044     0.72446331
    0
   &END POTENTIAL
  &END KIND
   &KIND Pt
    BASIS_SET DZVP-MOLOPT-SR-GTH-q18
    POTENTIAL GTH-PBE-q18
   &BASIS
 1
 2 0 3 6 3 2 2 1
      3.630667770866 -0.159789658749 -0.051717884453  0.306450339788 
 0.538256464339 -0.065391881766 -0.235370873672  0.116835554957 
 0.047374313928
      3.114659085953  0.706153230701  0.409305333723 -0.004265278861 
-0.272066595039  0.095535920231  0.216340904150 -0.069230936472 
-0.086321928611
      1.999980602577 -0.571771619750 -0.410633416904 -0.325808096224 
-0.529494089441 -0.142896827794  0.129334517594 -0.143174497742 
-0.045559578405
      0.885339761910 -0.081706194543 -0.389005427246  2.249070845144 
-0.778436218941 -0.282985948216  0.364806321954 -0.296713078924 
-0.269438595683
      0.330796251617 -0.114509254013  0.079357268588 -3.545365684090 
-0.160188783181  0.355152674354  0.322200075207 -0.091262909891 
-0.826716259834
      0.105770091411 -0.422769859471  0.768211167014  1.739828578507 
 0.009487463222  1.072406293162  0.101113260398  0.921513114926 
 0.798799196421
   &END BASIS
   &POTENTIAL
    3    6    9
     0.50000000    2     8.81432324    -0.29250943
    3
     0.29800221    3    -5.96838498    24.21289966   -13.78967932
                                      -53.68763413    35.60479890
                                                     -28.26043301
     0.36017182    3    -6.66865904     7.17065922     0.76690370
                                       -7.20766072    -1.81482538
                                                       1.28980604
     0.34053206    2    -8.58990455     9.41012200
                                      -10.67007542
   &END POTENTIAL
   &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT Pt_cp2k-out                                   #Project name 
(i.e., filename starts with..)
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL

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