Non-variational SCF energies

marci marc... at pci.uzh.ch
Tue Jan 14 15:54:57 UTC 2014


Dear Chris,

the behaviour that you are observing is due to the mixing of the density in 
reciprocal space.

ciao
Marcella


Il giorno venerdì 10 gennaio 2014 06:57:49 UTC+1, Chris E ha scritto:
>
> 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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