[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 27, Issue 7
Dave Schall
schall2 at oakland.edu
Fri Mar 19 18:23:31 CET 2010
Okay, I am running "dftb+_s081217.i686-linux", I turned the scc back on, and
I still don't get convergence. (and the system looks like it exploded).
Would that hint at a bad initial coordinate input? How quickly did your's
converge? Why would they be different?
Thanks!
Here is the end result of 100 cg steps and 100 scc steps:
95 -0.72192733E+02 0.21030738E-02 0.16794511E-01
96 -0.72194720E+02 -0.19864693E-02 0.13569232E-01
97 -0.72195137E+02 -0.41683246E-03 0.14380645E-01
98 -0.72192421E+02 0.27155471E-02 0.25102920E-01
99 -0.72192982E+02 -0.56062346E-03 0.16674836E-01
100 -0.72191969E+02 0.10125796E-02 0.17576861E-01
Total Energy: -70.920240
Total Mermin free energy: -70.920240
WARNING!
-> SCC is NOT converged, maximal iterations exceeded
Maximal force component: 0.051841
>> Charges saved for restart in charges.bin
WARNING!
-> !!! Geometry did NOT converge!
!!! Geometry did NOT converge!
Here's the input:
#3x3 unit cell: Does not converge!
Geometry = GenFormat {
72 S
C H
1 1 -3.7979 -0.2582 -6.5783
2 1 -2.5319 0.2584 -5.8473
3 1 -2.5319 -0.2582 -4.3855
4 1 -3.7979 0.2584 -3.6545
5 2 -3.7979 -1.3798 -6.5783
6 2 -2.5319 1.3800 -5.8473
7 2 -2.5319 -1.3798 -4.3855
8 2 -3.7979 1.3800 -3.6545
9 1 -1.2659 -0.2582 -6.5783
10 1 0.0001 0.2584 -5.8473
11 1 0.0001 -0.2582 -4.3855
12 1 -1.2659 0.2584 -3.6545
13 2 -1.2659 -1.3798 -6.5783
14 2 0.0001 1.3800 -5.8473
15 2 0.0001 -1.3798 -4.3855
16 2 -1.2659 1.3800 -3.6545
17 1 1.2661 -0.2582 -6.5783
18 1 2.5321 0.2584 -5.8473
19 1 2.5321 -0.2582 -4.3855
20 1 1.2661 0.2584 -3.6545
21 2 1.2661 -1.3798 -6.5783
22 2 2.5321 1.3800 -5.8473
23 2 2.5321 -1.3798 -4.3855
24 2 1.2661 1.3800 -3.6545
25 1 -3.7979 -0.2582 -2.1927
26 1 -2.5319 0.2584 -1.4617
27 1 -2.5319 -0.2582 0.0001
28 1 -3.7979 0.2584 0.7310
29 2 -3.7979 -1.3798 -2.1927
30 2 -2.5319 1.3800 -1.4617
31 2 -2.5319 -1.3798 0.0001
32 2 -3.7979 1.3800 0.7310
33 1 -1.2659 -0.2582 -2.1927
34 1 0.0001 0.2584 -1.4617
35 1 0.0001 -0.2582 0.0001
36 1 -1.2659 0.2584 0.7310
37 2 -1.2659 -1.3798 -2.1927
38 2 0.0001 1.3800 -1.4617
39 2 0.0001 -1.3798 0.0001
40 2 -1.2659 1.3800 0.7310
41 1 1.2661 -0.2582 -2.1927
42 1 2.5321 0.2584 -1.4617
43 1 2.5321 -0.2582 0.0001
44 1 1.2661 0.2584 0.7310
45 2 1.2661 -1.3798 -2.1927
46 2 2.5321 1.3800 -1.4617
47 2 2.5321 -1.3798 0.0001
48 2 1.2661 1.3800 0.7310
49 1 -3.7979 -0.2582 2.1929
50 1 -2.5319 0.2584 2.9238
51 1 -2.5319 -0.2582 4.3857
52 1 -3.7979 0.2584 5.1166
53 2 -3.7979 -1.3798 2.1929
54 2 -2.5319 1.3800 2.9238
55 2 -2.5319 -1.3798 4.3857
56 2 -3.7979 1.3800 5.1166
57 1 -1.2659 -0.2582 2.1929
58 1 0.0001 0.2584 2.9238
59 1 0.0001 -0.2582 4.3857
60 1 -1.2659 0.2584 5.1166
61 2 -1.2659 -1.3798 2.1929
62 2 0.0001 1.3800 2.9238
63 2 0.0001 -1.3798 4.3857
64 2 -1.2659 1.3800 5.1166
65 1 1.2661 -0.2582 2.1929
66 1 2.5321 0.2584 2.9238
67 1 2.5321 -0.2582 4.3857
68 1 1.2661 0.2584 5.1166
69 2 1.2661 -1.3798 2.1929
70 2 2.5321 1.3800 2.9238
71 2 2.5321 -1.3798 4.3857
72 2 1.2661 1.3800 5.1166
0.0 0.0 0.0
7.5960000000000001 0.0 0.0
0.0 20.000000000000000 0.0
0.0 0.0 13.156727759999999
}
Driver = ConjugateGradient {
MovedAtoms = Range { 1 -1 }
MaxForceComponent [eV/AA] = 1.0e-2
MaxSteps = 100
# StepSize = 0.1
OutputPrefix = "geo_end"
}
Hamiltonian = DFTB {
SCC = Yes
MaxAngularMomentum = {
C = "p"
H = "s"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/schall2/Research/splines/slako/pbc-0-2/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = SupercellFolding {
2 0 0
0 2 0
0 0 2
0.5 0.5 0.5
}
Eigensolver = Standard{}
}
On Fri, Mar 19, 2010 at 11:59 AM, <dftb-plus-user-request at dftb-plus.info>wrote:
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> Today's Topics:
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> 1. Convergence issues? (Dave Schall)
> 2. Re: Convergence issues? (B?lint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 19 Mar 2010 11:39:36 -0400
> From: Dave Schall <schall2 at oakland.edu>
> Subject: [DFTB-Plus-User] Convergence issues?
> To: dftb-plus-user at dftb-plus.info
> Message-ID:
> <29919bb41003190839i1bd64f03r1263b15dc75723ea at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello,
> I'm trying to do an energy minimization of slab-like planar structure and I
> cannot get convergence of steepest descents or cg method. In a separate,
> but
> possibly related issue, I can't get the scc calculation to converge either.
> I started with a 1x1 unit cell "slab" of the material, then a 2x2 unit cell
> slab. These both converge in around 8 iterations. If I scale up to 3x3
> cells
> or greater, I do not achieve convergence and the energy oscilates or
> actually goes up. Any suggestions for achieving convergence for energy
> minimization and / or scc? Ideally I'd like to scale up to a 10x5 unit cell
> slab for my calculations.
>
> Attached are the input files for a 2x2 and 3x3 unit cell energy
> minimization
> calculations with scc off.
>
> Thanks in advance for your assistance!
>
> Dave Schall
>
> #2x2 unit cell: Converges just fine.
> Geometry = GenFormat {
> 32 S
> C H
> 1 1 -2.5319 -0.2582 -4.3855
> 2 1 -1.2659 0.2584 -3.6545
> 3 1 -1.2659 -0.2582 -2.1927
> 4 1 -2.5319 0.2584 -1.4617
> 5 2 -2.5319 -1.3798 -4.3855
> 6 2 -1.2659 1.3800 -3.6545
> 7 2 -1.2659 -1.3798 -2.1927
> 8 2 -2.5319 1.3800 -1.4617
> 9 1 0.0001 -0.2582 -4.3855
> 10 1 1.2661 0.2584 -3.6545
> 11 1 1.2661 -0.2582 -2.1927
> 12 1 0.0001 0.2584 -1.4617
> 13 2 0.0001 -1.3798 -4.3855
> 14 2 1.2661 1.3800 -3.6545
> 15 2 1.2661 -1.3798 -2.1927
> 16 2 0.0001 1.3800 -1.4617
> 17 1 -2.5319 -0.2582 0.0001
> 18 1 -1.2659 0.2584 0.7310
> 19 1 -1.2659 -0.2582 2.1929
> 20 1 -2.5319 0.2584 2.9238
> 21 2 -2.5319 -1.3798 0.0001
> 22 2 -1.2659 1.3800 0.7310
> 23 2 -1.2659 -1.3798 2.1929
> 24 2 -2.5319 1.3800 2.9238
> 25 1 0.0001 -0.2582 0.0001
> 26 1 1.2661 0.2584 0.7310
> 27 1 1.2661 -0.2582 2.1929
> 28 1 0.0001 0.2584 2.9238
> 29 2 0.0001 -1.3798 0.0001
> 30 2 1.2661 1.3800 0.7310
> 31 2 1.2661 -1.3798 2.1929
> 32 2 0.0001 1.3800 2.9238
> 0.0 0.0 0.0
> 5.0640000000000001 0.0 0.0
> 0.0 20.000000000000000 0.0
> 0.0 0.0 8.7711518399999999
> }
> Driver = ConjugateGradient {
> MovedAtoms = Range { 1 -1 }
> MaxForceComponent [eV/AA] = 1.0e-2
> MaxSteps = 100
> # StepSize = 0.1
> OutputPrefix = "geo_end"
> }
> Hamiltonian = DFTB {
> SCC = No
> MaxAngularMomentum = {
> C = "p"
> H = "s"
> # Eigensolver = Standard{}
> }
> SlaterKosterFiles = Type2FileNames {
> Prefix = "/home/schall2/Research/
> splines/slako/pbc-0-2/"
> Separator = "-"
> Suffix = ".skf"
> }
> KPointsAndWeights = SupercellFolding {
> 2 0 0
> 0 2 0
> 0 0 2
> 0.5 0.5 0.5
> }
> Eigensolver = Standard{}
> }
>
> #3x3 unit cell: Does not converge!
> Geometry = GenFormat {
> 72 S
> C H
> 1 1 -3.7979 -0.2582 -6.5783
> 2 1 -2.5319 0.2584 -5.8473
> 3 1 -2.5319 -0.2582 -4.3855
> 4 1 -3.7979 0.2584 -3.6545
> 5 2 -3.7979 -1.3798 -6.5783
> 6 2 -2.5319 1.3800 -5.8473
> 7 2 -2.5319 -1.3798 -4.3855
> 8 2 -3.7979 1.3800 -3.6545
> 9 1 -1.2659 -0.2582 -6.5783
> 10 1 0.0001 0.2584 -5.8473
> 11 1 0.0001 -0.2582 -4.3855
> 12 1 -1.2659 0.2584 -3.6545
> 13 2 -1.2659 -1.3798 -6.5783
> 14 2 0.0001 1.3800 -5.8473
> 15 2 0.0001 -1.3798 -4.3855
> 16 2 -1.2659 1.3800 -3.6545
> 17 1 1.2661 -0.2582 -6.5783
> 18 1 2.5321 0.2584 -5.8473
> 19 1 2.5321 -0.2582 -4.3855
> 20 1 1.2661 0.2584 -3.6545
> 21 2 1.2661 -1.3798 -6.5783
> 22 2 2.5321 1.3800 -5.8473
> 23 2 2.5321 -1.3798 -4.3855
> 24 2 1.2661 1.3800 -3.6545
> 25 1 -3.7979 -0.2582 -2.1927
> 26 1 -2.5319 0.2584 -1.4617
> 27 1 -2.5319 -0.2582 0.0001
> 28 1 -3.7979 0.2584 0.7310
> 29 2 -3.7979 -1.3798 -2.1927
> 30 2 -2.5319 1.3800 -1.4617
> 31 2 -2.5319 -1.3798 0.0001
> 32 2 -3.7979 1.3800 0.7310
> 33 1 -1.2659 -0.2582 -2.1927
> 34 1 0.0001 0.2584 -1.4617
> 35 1 0.0001 -0.2582 0.0001
> 36 1 -1.2659 0.2584 0.7310
> 37 2 -1.2659 -1.3798 -2.1927
> 38 2 0.0001 1.3800 -1.4617
> 39 2 0.0001 -1.3798 0.0001
> 40 2 -1.2659 1.3800 0.7310
> 41 1 1.2661 -0.2582 -2.1927
> 42 1 2.5321 0.2584 -1.4617
> 43 1 2.5321 -0.2582 0.0001
> 44 1 1.2661 0.2584 0.7310
> 45 2 1.2661 -1.3798 -2.1927
> 46 2 2.5321 1.3800 -1.4617
> 47 2 2.5321 -1.3798 0.0001
> 48 2 1.2661 1.3800 0.7310
> 49 1 -3.7979 -0.2582 2.1929
> 50 1 -2.5319 0.2584 2.9238
> 51 1 -2.5319 -0.2582 4.3857
> 52 1 -3.7979 0.2584 5.1166
> 53 2 -3.7979 -1.3798 2.1929
> 54 2 -2.5319 1.3800 2.9238
> 55 2 -2.5319 -1.3798 4.3857
> 56 2 -3.7979 1.3800 5.1166
> 57 1 -1.2659 -0.2582 2.1929
> 58 1 0.0001 0.2584 2.9238
> 59 1 0.0001 -0.2582 4.3857
> 60 1 -1.2659 0.2584 5.1166
> 61 2 -1.2659 -1.3798 2.1929
> 62 2 0.0001 1.3800 2.9238
> 63 2 0.0001 -1.3798 4.3857
> 64 2 -1.2659 1.3800 5.1166
> 65 1 1.2661 -0.2582 2.1929
> 66 1 2.5321 0.2584 2.9238
> 67 1 2.5321 -0.2582 4.3857
> 68 1 1.2661 0.2584 5.1166
> 69 2 1.2661 -1.3798 2.1929
> 70 2 2.5321 1.3800 2.9238
> 71 2 2.5321 -1.3798 4.3857
> 72 2 1.2661 1.3800 5.1166
> 0.0 0.0 0.0
> 7.5960000000000001 0.0 0.0
> 0.0 20.000000000000000 0.0
> 0.0 0.0 13.156727759999999
> }
> Driver = ConjugateGradient {
> MovedAtoms = Range { 1 -1 }
> MaxForceComponent [eV/AA] = 1.0e-2
> MaxSteps = 100
> # StepSize = 0.1
> OutputPrefix = "geo_end"
> }
> Hamiltonian = DFTB {
> SCC = No
> MaxAngularMomentum = {
> C = "p"
> H = "s"
> # Eigensolver = Standard{}
> }
> SlaterKosterFiles = Type2FileNames {
> Prefix = "/home/schall2/Research/splines/slako/pbc-0-2/"
> Separator = "-"
> Suffix = ".skf"
> }
> KPointsAndWeights = SupercellFolding {
> 2 0 0
> 0 2 0
> 0 0 2
> 0.5 0.5 0.5
> }
> Eigensolver = Standard{}
> }
>
>
> --
> J. David Schall, Assistant Professor
> Dept. of Mechanical Engineering, Oakland University
> 130 DHE, Rochester, MI 48309
> 248-370-2870
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> ------------------------------
>
> Message: 2
> Date: Fri, 19 Mar 2010 16:59:11 +0100
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Convergence issues?
> To: User list for DFTB+ related questions
> <dftb-plus-user at dftb-plus.info>
> Message-ID: <4BA39F4F.8000706 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Dave Schall,
>
> > I'm trying to do an energy minimization of slab-like planar structure and
> I
> > cannot get convergence of steepest descents or cg method. In a separate,
> but
> > possibly related issue, I can't get the scc calculation to converge
> either.
> > I started with a 1x1 unit cell "slab" of the material, then a 2x2 unit
> cell
> > slab. These both converge in around 8 iterations. If I scale up to 3x3
> cells
> > or greater, I do not achieve convergence and the energy oscilates or
> > actually goes up. Any suggestions for achieving convergence for energy
> > minimization and / or scc? Ideally I'd like to scale up to a 10x5 unit
> cell
> > slab for my calculations.
> >
> > Attached are the input files for a 2x2 and 3x3 unit cell energy
> minimization
> > calculations with scc off.
>
> Actually I could not reproduce your problem. I took the 3x3 unit cell
> you sent, turned SCC on (which you should, as the pbc set is for SCC
> calculations) and got a converged geometry. (See attached input/output).
> I used dftb+_s081217, which I recommend to use.
>
> Best regards,
>
> B?lint
>
> --
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
>
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> End of DFTB-Plus-User Digest, Vol 27, Issue 7
> *********************************************
>
--
J. David Schall, Assistant Professor
Dept. of Mechanical Engineering, Oakland University
130 DHE, Rochester, MI 48309
248-370-2870
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