[CP2K:4884] Non-variational SCF energies
Ari Paavo Seitsonen
ari.p.s... at gmail.com
Tue Jan 14 16:13:24 UTC 2014
Hi Chris,
Adding to Marcella's answer: If you want to test thngs, you could also
try increasing the cut-off energy and tighten
CP2K_INPUT<http://manual.cp2k.org/trunk/CP2K_INPUT.html>
/ FORCE_EVAL <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> /
DFT <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> /
SCF<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html>
/ EPS_SCF and CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> /
FORCE_EVAL <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> /
DFT<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html>
/ QS <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html> /
EPS_DEFAULT.
Greetings from Zurich,
apsi
2014/1/10 Chris E <christoph... at gmail.com>
> 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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--
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
Physikalisch-Chemisches Institut der Universität Zürich
Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935
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