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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