[DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge
Stefan Boresch
stefan at mdy.univie.ac.at
Tue May 30 10:57:26 CEST 2017
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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