[Wien] [Warning message: Sum of forces not small, possible numerical issues]
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Apr 6 08:09:13 CEST 2018
Hello List,
For a complex system, I am getting below warnings (wien2k_17.1):
:WARN
:WARNING Sum of forces not small, possible numerical issues
:WARN : QTL-B value eq. 2.79 in Band of energy -0.76594 ATOM= 7 L=
0
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new
:WARN : QTL-B value eq. 3.90 in Band of energy -0.76610 ATOM= 12 L=
0
:WARNING Sum of forces not small, possible numerical issues
:WARNING Sum of forces not small, possible numerical issues
:WARNING Sum of forces not small, possible numerical issues
:WARNING Sum of forces not small, possible numerical issues
:WARNING Sum of forces not small, possible numerical issues >>> FGL
forces are mentioned at the end of this email.
--------------------------------------------------------------
My queries are:
As QTL-B is not occurring after the first cycle, what about I should worry?
:FOR command is not giving anything in output.
-----------------------------------------------------
:ENE
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.23075973
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.14726532
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.11826684
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.03718321
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141316.82361906
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141316.63199146
:DIS
:DIS : CHARGE DISTANCE ( 0.641253 for atom 36 spin 1)
0.204548
:DIS : CHARGE DISTANCE ( 0.635240 for atom 34 spin 1)
0.198777
:DIS : CHARGE DISTANCE ( 0.577491 for atom 36 spin 1)
0.189881
:DIS : CHARGE DISTANCE ( 0.525253 for atom 34 spin 1)
0.179297
:DIS : CHARGE DISTANCE ( 0.382213 for atom 13 spin 1)
0.146385
:DIS : CHARGE DISTANCE ( 0.238821 for atom 15 spin 1)
0.107937
below is constructive output from six scf cycles:
:DIRT : |MSR1a|= 1.528E-01 |PRATT|= 9.673E+00 ANGLE= 3.1 DEGREES
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.14726532
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.1272770189
:DIS : CHARGE DISTANCE ( 0.577491 for atom 36 spin 1)
0.189881
:PLANE: INTERSTITIAL TOTAL 4.53645 RMS 8.221E+01 , 2.804E+01 %
:CHARG: CLM CHARGE /ATOM 27.43229 RMS 2.659E+00 , 6.171E-01 %
:ADIST Largest Distance 1.71E+02 mau for atom 18
:RANK : ACTIVE 2.00/2 = 99.94 %
:DIRM : MEMORY 2/12 RESCALES 5.15 1.12 RED 0.97 PRED 1.00 NEXT
0.97
:DIRA : |MSR1a|= 5.941E-02 |PRATT|= 2.815E+00 ANGLE= 0.7 DEGREES
:DIRP : |MSR1a|= 1.294E-01 |PRATT|= 6.546E+00 ANGLE= 20.4 DEGREES
:DIRQ : |MSR1a|= 1.296E-01 |PRATT|= 6.094E+00 ANGLE= 3.9 DEGREES
:DIRT : |MSR1a|= 1.925E-01 |PRATT|= 9.376E+00 ANGLE= 14.3 DEGREES
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.11826684
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.1257022001
:DIS : CHARGE DISTANCE ( 0.525253 for atom 34 spin 1)
0.179297
:PLANE: INTERSTITIAL TOTAL 4.52382 RMS 8.031E+01 , 2.750E+01 %
:CHARG: CLM CHARGE /ATOM 27.43228 RMS 2.507E+00 , 5.819E-01 %
:ADIST Largest Distance 1.67E+02 mau for atom 32
:RANK : ACTIVE 3.00/3 = 99.98 %
:DIRM : MEMORY 3/12 RESCALES 5.04 1.13 RED 0.94 PRED 0.97 NEXT
0.99
:DIRA : |MSR1a|= 1.765E-01 |PRATT|= 2.608E+00 ANGLE= 0.5 DEGREES
:DIRP : |MSR1a|= 4.183E-01 |PRATT|= 6.269E+00 ANGLE= 8.1 DEGREES
:DIRQ : |MSR1a|= 3.882E-01 |PRATT|= 5.746E+00 ANGLE= 2.7 DEGREES
:DIRT : |MSR1a|= 5.974E-01 |PRATT|= 8.895E+00 ANGLE= 6.0 DEGREES
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.03718321
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.1208993370
:DIS : CHARGE DISTANCE ( 0.382213 for atom 13 spin 1)
0.146385
:PLANE: INTERSTITIAL TOTAL 4.48006 RMS 7.607E+01 , 2.638E+01 %
:CHARG: CLM CHARGE /ATOM 27.43218 RMS 2.059E+00 , 4.777E-01 %
:ADIST Largest Distance 1.20E+02 mau for atom 32
:RANK : ACTIVE 4.00/4 = 99.98 %
:DIRM : MEMORY 4/12 RESCALES 4.84 1.16 RED 0.84 PRED 0.99 NEXT
0.60
:DIRA : |MSR1a|= 2.508E-01 |PRATT|= 1.991E+00 ANGLE= 0.9 DEGREES
:DIRP : |MSR1a|= 7.533E-01 |PRATT|= 5.715E+00 ANGLE= 2.0 DEGREES
:DIRQ : |MSR1a|= 5.981E-01 |PRATT|= 4.718E+00 ANGLE= 3.4 DEGREES
:DIRT : |MSR1a|= 9.940E-01 |PRATT|= 7.673E+00 ANGLE= 2.8 DEGREES
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141316.82361906
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.1150312568
:DIS : CHARGE DISTANCE ( 0.238821 for atom 15 spin 1)
0.107937
:PLANE: INTERSTITIAL TOTAL 4.39709 RMS 6.898E+01 , 2.447E+01 %
:CHARG: CLM CHARGE /ATOM 27.43198 RMS 1.485E+00 , 3.444E-01 %
:ADIST Largest Distance 5.87E+01 mau for atom 32
:RANK : ACTIVE 4.94/5 = 98.71 %
:DIRM : MEMORY 5/12 RESCALES 4.52 1.22 RED 0.77 PRED 0.60 NEXT
0.55
:DIRA : |MSR1a|= 2.637E-01 |PRATT|= 1.172E+00 ANGLE= 4.0 DEGREES
:DIRP : |MSR1a|= 9.956E-01 |PRATT|= 4.863E+00 ANGLE= 10.2 DEGREES
:DIRQ : |MSR1a|= 7.110E-01 |PRATT|= 3.401E+00 ANGLE= 5.3 DEGREES
:DIRT : |MSR1a|= 1.252E+00 |PRATT|= 6.049E+00 ANGLE= 8.8 DEGREES
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141316.63199146
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM 0.571294427 -0.984395898
-10.156208280 total forces
:FGL002: 2.ATOM 1.343645319 0.091427999
-10.261172923 total forces
:FGL003: 3.ATOM -1.285390107 -1.903206462
-9.764614672 total forces
:FGL004: 4.ATOM -21.041996528 17.357877607
0.427363571 total forces
:FGL005: 5.ATOM -18.604832579 -37.384671309
-2.411184844 total forces
:FGL006: 6.ATOM 39.143682535 16.539145810
-3.750206793 total forces
:FGL007: 7.ATOM -15.676184785 24.497070389
-1.206071928 total forces
:FGL008: 8.ATOM -13.768870206 -39.803728095
-3.694209515 total forces
:FGL009: 9.ATOM 35.314925201 14.961915477
-2.607881426 total forces
:FGL010: 10.ATOM -17.529305313 21.247241665
-0.259819059 total forces
:FGL011: 11.ATOM -15.806428886 -37.411247682
-1.990532754 total forces
:FGL012: 12.ATOM 39.515957536 16.971075693
-4.163396944 total forces
:FGL013: 13.ATOM 17.036126682 30.955115897
50.007968183 total forces
:FGL014: 14.ATOM -27.381314606 15.197774473
50.627297378 total forces
:FGL015: 15.ATOM -27.171090470 15.309775324
50.678251826 total forces
:FGL016: 16.ATOM -59.416593432 126.064160541
51.099204694 total forces
:FGL017: 17.ATOM 146.172448197 225.245325043
-100.156043401 total forces
:FGL018: 18.ATOM -228.797027515 -110.869626478
-69.426077373 total forces
:FGL019: 19.ATOM 73.272838167 -128.381818870
-39.564568505 total forces
:FGL020: 20.ATOM 187.496164199 85.129581199
45.883190907 total forces
:FGL021: 21.ATOM 186.781832051 94.129704150
85.662229642 total forces
:FGL022: 22.ATOM -130.761418027 -183.213519011
67.710470188 total forces
:FGL023: 23.ATOM -80.621948916 105.787918775
34.000048113 total forces
:FGL024: 24.ATOM 160.278146800 222.343005595
-80.389974363 total forces
:FGL025: 25.ATOM -226.720800060 -116.863011011
-103.374227364 total forces
:FGL026: 26.ATOM 85.838198132 -113.446334524
-30.995964330 total forces
:FGL027: 27.ATOM -110.313416958 -185.124670171
87.710943005 total forces
:FGL028: 28.ATOM 186.785307061 94.210187204
85.794580642 total forces
:FGL029: 29.ATOM -130.737727764 -183.326349898
67.616110857 total forces
:FGL030: 30.ATOM -80.610399226 105.940364776
34.065809549 total forces
:FGL031: 31.ATOM 160.346586523 222.211490035
-80.421260714 total forces
:FGL032: 32.ATOM -226.976448646 -116.960741470
-103.268914927 total forces
:FGL033: 33.ATOM 85.748222061 -113.173598661
-30.857799152 total forces
:FGL034: 34.ATOM 15.742345561 -7.390585563
-21.137999944 total forces
:FGL035: 35.ATOM -6.064680531 -16.016974778
-18.722699858 total forces
:FGL036: 36.ATOM 16.182253482 -7.265497659
-20.910887856 total forces
:FCHECK: Sum of forces -1.715900623 54.670180112
-38.208248369
regards
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180406/debbf6b8/attachment-0001.html>
More information about the Wien
mailing list