[DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Tue May 30 11:32:26 CEST 2017
Hello Stefan,
that sounds like a problem with the compiled binary (your input ran OK
for me using the standard mio-1-1 SK files). Could you check what is in
the failed non-scc/Si_216 test output? Depending on compiler, it will be
somewhere like
src/prg_dftb/_obj_*/_autotest/non-scc/Si_216/
with output and stderror.log being the most relevant.
If there is something wrong with the SK files, that could also cause
converge failure. The initial SCC cycle I get is
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
1 -0.39511797E+01 0.00000000E+00 0.88081627E+00
2 -0.39705438E+01 -0.19364070E-01 0.55742893E+00
3 -0.39841371E+01 -0.13593374E-01 0.32497352E-01
4 -0.39841854E+01 -0.48242063E-04 0.19288772E-02
5 -0.39841856E+01 -0.17020682E-06 0.87062163E-05
and the first energy at step 1 is different from your first energy,
which could be the code or SK data.
Regards
Ben
On 30/05/17 09:57, Stefan Boresch wrote:
> Hi,
>
> I just downloaded the binary for dftb+ and wanted to work my way
> through the 'Basic usage/first calculation with dftb+' example from
> the www.dftb-plus.info webpage.
>
> Unfortunately, even the first energy / force evaluations fails to
> converge within 100 steps. The SK files are taken from the 3ob-3-1 set.
>
> I ran the autotest suite on the downloaded binary to check for
> problems, but with the exception of non-scc/Si_216 ('Incomplete') all
> tests 'match'. Thus, I am most likely doing something (extremely) stupid --
> hints appreciated.
>
> Thanks in advance,
>
> Stefan
>
> PS: I am attaching the input, output and content of 'detailed out'; as
> mentioned, the SK files are the most recent 3ob params.
>
> ** 1) dftb_in.hsd:
>
> Geometry = GenFormat {
> 3 C
> O H
>
> 1 1 0.00000000000E+00 -0.10000000000E+01 0.00000000000E+00
> 2 2 0.00000000000E+00 0.00000000000E+00 0.78306400000E+00
> 3 2 0.00000000000E+00 0.00000000000E+00 -0.78306400000E+00
> }
>
> Driver = ConjugateGradient {
> MovedAtoms = 1:-1
> MaxForceComponent = 1E-4
> MaxSteps = 100
> OutputPrefix = "geom.out"
> }
>
> Hamiltonian = DFTB {
> SCC = Yes
> SlaterKosterFiles {
> O-O = "O-O.skf"
> O-H = "O-H.skf"
> H-O = "O-H.skf"
> H-H = "H-H.skf"
> }
> MaxAngularMomentum {
> O = "p"
> H = "s"
> }
> Filling = Fermi {
> Temperature [Kelvin] = 0.0
> }
> }
>
> Options {}
>
> ParserOptions {
> ParserVersion = 5
> }
>
> ** 2) Output from program:
>
> ================================================================================
> ==
> == Density Functional based Tight Binding with a lot of extensions (DFTB+)
> ==
> == Release: 1.3 (p1)
> ==
> == (ParserVersion = 5)
> ==
> ================================================================================
>
>
> ********************************************************************************
> ** Parsing and initializing
> ********************************************************************************
>
> Interpreting input file 'dftb_in.hsd'
> --------------------------------------------------------------------------------
> Reading SK-files:
> O-O.skf
> O-H.skf
> O-H.skf
> H-H.skf
> Done.
>
>
> Processed input in HSD format written to 'dftb_pin.hsd'
>
> Starting initialization...
> --------------------------------------------------------------------------------
> Mode: Conjugate gradient relaxation
> Self consistent charges: Yes
> SCC-tolerance: 0.100000E-04
> Max. scc iterations: 100
> Ewald alpha parameter: 0.000000E+00
> Spin polarisation: No
> Nr. of up electrons: 4.000000
> Nr. of down electrons: 4.000000
> Periodic boundaries: No
> Diagonalizer: Relatively robust (version 1)
> Mixer: Broyden mixer
> Mixing parameter: 0.200000
> Maximal SCC-cycles: 100
> Nr. of chrg. vec. in memory: 0
> Nr. of moved atoms: 3
> Max. nr. of geometry steps: 100
> Force tolerance: 0.100000E-03
> Force evaluation method: Traditional
> Electronic temperature: 0.100000E-07
> Initial charges: Set automatically (system chrg: 0.000E+00)
> Included shells: O: s, p
> H: s
> Extra options:
> Mulliken analysis
> Force type original
> --------------------------------------------------------------------------------
>
>
> ********************************************************************************
> ** Geometry step: 0
> ********************************************************************************
>
> iSCC Total electronic Diff electronic SCC error
> 1 -0.34480923E+01 0.00000000E+00 0.18835515E+01
> 2 -0.34591081E+01 -0.11015815E-01 0.14708349E+01
> 3 -0.26918007E+01 0.76730741E+00 0.37191216E+01
> 4 -0.34350913E+01 -0.74329058E+00 0.23761539E+01
> 5 -0.34697282E+01 -0.34636952E-01 0.10495393E+01
> 6 -0.26918007E+01 0.77792753E+00 0.33923312E+01
> 7 -0.34377745E+01 -0.74597375E+00 0.22727131E+01
> 8 -0.34692689E+01 -0.31494478E-01 0.10688840E+01
> 9 -0.26918007E+01 0.77746823E+00 0.33159765E+01
> 10 -0.34390387E+01 -0.74723801E+00 0.22243772E+01
> 11 -0.34691304E+01 -0.30091719E-01 0.10746876E+01
> 12 -0.26918007E+01 0.77732973E+00 0.32824439E+01
> 13 -0.34397792E+01 -0.74797845E+00 0.21961765E+01
> 14 -0.34690531E+01 -0.29273985E-01 0.10779214E+01
> 15 -0.26918007E+01 0.77725243E+00 0.32630568E+01
> 16 -0.34402645E+01 -0.74846374E+00 0.21777336E+01
> 17 -0.34689974E+01 -0.28732893E-01 0.10802529E+01
> 18 -0.26918007E+01 0.77719664E+00 0.32501935E+01
> 19 -0.34406087E+01 -0.74880800E+00 0.21646694E+01
> 20 -0.34689536E+01 -0.28344928E-01 0.10820779E+01
> 21 -0.26918007E+01 0.77715293E+00 0.32409445E+01
> 22 -0.34408671E+01 -0.74906635E+00 0.21548752E+01
> 23 -0.34689181E+01 -0.28051055E-01 0.10835604E+01
> 24 -0.26918007E+01 0.77711740E+00 0.32339316E+01
> 25 -0.34410691E+01 -0.74926834E+00 0.21472230E+01
> 26 -0.34688885E+01 -0.27819480E-01 0.10847940E+01
> 27 -0.26918007E+01 0.77708782E+00 0.32284078E+01
> 28 -0.34412320E+01 -0.74943124E+00 0.21410555E+01
> 29 -0.34688635E+01 -0.27631496E-01 0.10858396E+01
> 30 -0.26918007E+01 0.77706274E+00 0.32239299E+01
> 31 -0.34413665E+01 -0.74956581E+00 0.21359631E+01
> 32 -0.34688419E+01 -0.27475335E-01 0.10867394E+01
> 33 -0.26918007E+01 0.77704115E+00 0.32202171E+01
> 34 -0.34414798E+01 -0.74967913E+00 0.21316763E+01
> 35 -0.34688230E+01 -0.27343192E-01 0.10875235E+01
> 36 -0.26918007E+01 0.77702232E+00 0.32170825E+01
> 37 -0.34415768E+01 -0.74977607E+00 0.21280105E+01
> 38 -0.34688065E+01 -0.27229670E-01 0.10882141E+01
> 39 -0.26918007E+01 0.77700574E+00 0.32143961E+01
> 40 -0.34416608E+01 -0.74986009E+00 0.21248342E+01
> 41 -0.34687917E+01 -0.27130911E-01 0.10888280E+01
> 42 -0.26918007E+01 0.77699100E+00 0.32120650E+01
> 43 -0.34417344E+01 -0.74993371E+00 0.21220514E+01
> 44 -0.34687785E+01 -0.27044075E-01 0.10893779E+01
> 45 -0.26918007E+01 0.77697779E+00 0.32100205E+01
> 46 -0.34417996E+01 -0.74999884E+00 0.21195902E+01
> 47 -0.34687666E+01 -0.26967023E-01 0.10898741E+01
> 48 -0.26918007E+01 0.77696587E+00 0.32082109E+01
> 49 -0.34418577E+01 -0.75005694E+00 0.21173954E+01
> 50 -0.34687558E+01 -0.26898108E-01 0.10903244E+01
> 51 -0.26918007E+01 0.77695505E+00 0.32065964E+01
> 52 -0.34419098E+01 -0.75010912E+00 0.21154240E+01
> 53 -0.34687459E+01 -0.26836044E-01 0.10907354E+01
> 54 -0.26918007E+01 0.77694517E+00 0.32051460E+01
> 55 -0.34419570E+01 -0.75015630E+00 0.21136421E+01
> 56 -0.34687368E+01 -0.26779807E-01 0.10911123E+01
> 57 -0.26918007E+01 0.77693611E+00 0.32038349E+01
> 58 -0.34419999E+01 -0.75019919E+00 0.21120224E+01
> 59 -0.34687285E+01 -0.26728571E-01 0.10914594E+01
> 60 -0.26918007E+01 0.77692776E+00 0.32026432E+01
> 61 -0.34420391E+01 -0.75023838E+00 0.21105426E+01
> 62 -0.34687208E+01 -0.26681666E-01 0.10917804E+01
> 63 -0.26918007E+01 0.77692004E+00 0.32015546E+01
> 64 -0.34420751E+01 -0.75027435E+00 0.21091846E+01
> 65 -0.34687136E+01 -0.26638535E-01 0.10920783E+01
> 66 -0.26918007E+01 0.77691288E+00 0.32005558E+01
> 67 -0.34421082E+01 -0.75030749E+00 0.21079332E+01
> 68 -0.34687069E+01 -0.26598718E-01 0.10923556E+01
> 69 -0.26918007E+01 0.77690621E+00 0.31996358E+01
> 70 -0.34421389E+01 -0.75033815E+00 0.21067758E+01
> 71 -0.34687007E+01 -0.26561828E-01 0.10926146E+01
> 72 -0.26918007E+01 0.77689998E+00 0.31987851E+01
> 73 -0.34421673E+01 -0.75036661E+00 0.21057017E+01
> 74 -0.34686949E+01 -0.26527537E-01 0.10928571E+01
> 75 -0.26918007E+01 0.77689415E+00 0.31979959E+01
> 76 -0.34421938E+01 -0.75039310E+00 0.21047017E+01
> 77 -0.34686894E+01 -0.26495565E-01 0.10930848E+01
> 78 -0.26918007E+01 0.77688867E+00 0.31972616E+01
> 79 -0.34422186E+01 -0.75041784E+00 0.21037681E+01
> 80 -0.34686842E+01 -0.26465673E-01 0.10932990E+01
> 81 -0.26918007E+01 0.77688352E+00 0.31965763E+01
> 82 -0.34422417E+01 -0.75044100E+00 0.21028941E+01
> 83 -0.34686794E+01 -0.26437653E-01 0.10935011E+01
> 84 -0.26918007E+01 0.77687865E+00 0.31959351E+01
> 85 -0.34422634E+01 -0.75046273E+00 0.21020741E+01
> 86 -0.34686748E+01 -0.26411326E-01 0.10936920E+01
> 87 -0.26918007E+01 0.77687406E+00 0.31953337E+01
> 88 -0.34422839E+01 -0.75048317E+00 0.21013027E+01
> 89 -0.34686704E+01 -0.26386535E-01 0.10938727E+01
> 90 -0.26918007E+01 0.77686971E+00 0.31947683E+01
> 91 -0.34423032E+01 -0.75050244E+00 0.21005758E+01
> 92 -0.34686663E+01 -0.26363143E-01 0.10940441E+01
> 93 -0.26918007E+01 0.77686558E+00 0.31942358E+01
> 94 -0.34423214E+01 -0.75052064E+00 0.20998893E+01
> 95 -0.34686624E+01 -0.26341027E-01 0.10942070E+01
> 96 -0.26918007E+01 0.77686167E+00 0.31937331E+01
> 97 -0.34423386E+01 -0.75053785E+00 0.20992397E+01
> 98 -0.34686587E+01 -0.26320081E-01 0.10943619E+01
> 99 -0.26918007E+01 0.77685794E+00 0.31932578E+01
> 100 -0.34423549E+01 -0.75055417E+00 0.20986242E+01
>
> Total Energy: -3.4440687861 H -93.7179 eV
> Total Mermin free energy: -3.4440687861 H -93.7179 eV
> ERROR!
> -> SCC is NOT converged, maximal SCC iterations exceeded
>
> ** 3) detailed.out:
>
> Fermi distribution function
>
> Geometry optimization step: 0
>
>
> ********************************************************************************
> iSCC Total electronic Diff electronic SCC error
> 100 -0.34423549E+01 -0.75055417E+00 0.20986242E+01
> ********************************************************************************
>
> Coordinates of moved atoms (au):
> 1 0.00000000 -1.88972599 0.00000000
> 2 0.00000000 0.00000000 1.47977639
> 3 0.00000000 0.00000000 -1.47977639
>
>
> Net atomic charges (e)
> Atom Net charge
> 1 -1.89929105
> 2 0.94964552
> 3 0.94964552
>
> COMPONENT = q
>
> Eigenvalues /H
> -0.92065565
> -0.36456365
> -0.36456365
> -0.36456365
> -0.15764483
> -0.14297262
>
> Eigenvalues /eV
> -25.05231481
> -9.92028166
> -9.92028166
> -9.92028166
> -4.28973406
> -3.89048286
>
> Fillings
> 2.00000
> 2.00000
> 2.00000
> 2.00000
> 0.00000
> 0.00000
>
> Nr. of electrons (up): 8.00000000
> Atom populations (up)
> Atom Population
> 1 7.89929105
> 2 0.05035448
> 3 0.05035448
>
> l-shell populations (up)
> Atom Sh. l Population
> 1 1 0 1.89929105
> 1 2 1 6.00000000
> 2 1 0 0.05035448
> 3 1 0 0.05035448
>
> Orbital populations (up)
> Atom Sh. l m Population
> 1 1 0 0 1.89929105
> 1 2 1 -1 2.00000000
> 1 2 1 0 2.00000000
> 1 2 1 1 2.00000000
> 2 1 0 0 0.05035448
> 3 1 0 0 0.05035448
>
> Fermi level: -0.2611042398 H -7.1050 eV
> Band energy: -4.0286931970 H -109.6263 eV
> TS: 0.0000000000 H 0.0000 eV
> Band free energy (E-TS): -4.0286931970 H -109.6263 eV
> Extrapolated E(0K): -4.0286931970 H -109.6263 eV
> Input/Output electrons (q): 8.00000000 8.00000000
>
> Energy H0: -3.7729164994 H -102.6663 eV
> Energy SCC: 0.3305616122 H 8.9950 eV
> Total Electronic energy: -3.4423548872 H -93.6712 eV
> Repulsive energy: -0.0017138989 H -0.0466 eV
> Total energy: -3.4440687861 H -93.7179 eV
> Total Mermin free energy: -3.4440687861 H -93.7179 eV
>
> SCC is NOT converged, maximal SCC iterations exceeded
>
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--
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
2013/14 THE Awards Entrepreneurial University of the Year
2012/13 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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