[gpaw-users] Convergence using GLLBSC
Hongliang Xin
hongliang06 at gmail.com
Mon Jul 21 00:35:36 CEST 2014
Thanks for reply. I was using gpaw 0.10.0.9447 with gpaw-setups-0.8.7929. I
tried to converge only the occupied band but still have the problem. I
attached here the python script with output file.
Thanks,
Hongliang
On Mon, Jul 14, 2014 at 1:48 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
wrote:
> Hi,
>
>
> On 07/14/2014 08:02 AM, Hongliang Xin wrote:
>
> Dear All,
>
> I am testing a small Ag cluster with 56 atoms using GLLBSC for better
> description of electronic structure. The convergence is really bad. I am
> just wondering anyone has some tips for using GLLBSC functional in general.
> I paste here the calculator and convergence.
>
> please provide a full script.
> Which version of GPAW and setups are you using?
>
>
> Thanks,
> Hongliang
>
> Here is calculator:
> calc = GPAW(mode = 'fd',
> basis = 'dzp',
> nbands = -int(len(atoms)*5*0.15),
> xc = 'GLLBSC',
> kpts = (1,1,1),
> #poissonsolver=PoissonSolver(relax='GS', eps=1e-10, nn='M'),
> occupations=FermiDirac(0.01),
> convergence={#'energy': 1.0e-3,
> #'density': 1.0e-4,
> #'eigenstates': 1.0e-8,
> 'bands': -30},
>
> if you are converging unoccupied bands then you need
> eigensolver=Davidson(N)
> or eigensolver=CG(N), with N being ~3. Davidson is few times faster but
> may perform more steps.
> Do not decrease convergence thresholds, and start with defaults
> (i have put a # mark for things to be commented out).
>
> Best regards,
>
> Marcin
>
> #mixer=Mixer(beta=0.005,nmaxold=7,weight=50.0),
>
> spinpol = False,
> usesymm = False,
> maxiter = 1000,
> gpts=h2gpts(0.18, atoms.get_cell(), idiv=8),
> txt='out.txt',
> verbose=False)
>
> Here is the convergence:
> iter: 988 19:29:53 -2.9 -2.3 -133.856014 2 5
> iter: 989 19:30:22 -2.7 -2.2 -133.543733 3 8
> iter: 990 19:30:50 -3.1 -2.6 -133.450748 2 3
> iter: 991 19:31:17 -3.3 -2.7 -133.489621 3 2
> iter: 992 19:31:46 -3.2 -2.5 -133.613931 3 4
> iter: 993 19:32:14 -3.2 -2.4 -133.650107 3 4
> iter: 994 19:32:42 -3.2 -2.3 -133.608913 2 4
> iter: 995 19:33:12 -3.4 -2.3 -133.687230 3 5
> iter: 996 19:33:40 -3.7 -2.2 -133.720904 2 3
> iter: 997 19:34:08 -3.4 -2.2 -133.658227 3 5
> iter: 998 19:34:37 -3.4 -2.3 -133.594052 2 5
> iter: 999 19:35:07 -3.1 -2.3 -133.577819 3 5
> iter: 1000 19:35:36 -3.1 -2.4 -133.606794 3 5
>
>
> --
> Hongliang Xin
> Postdoc
> SUNCAT
> SLAC National Accelerator Laboratory
> Stanford University
> Phone: (734) 474-3629
> E-mail: hxin at slac.stanford.edu <hxin at umich.edu>
> hongliang06 at gmail.com
>
>
> _______________________________________________
> gpaw-users mailing listgpaw-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
>
--
Hongliang Xin
Postdoc
SUNCAT
SLAC National Accelerator Laboratory
Stanford University
Phone: (734) 474-3629
E-mail: hxin at slac.stanford.edu <hxin at umich.edu>
hongliang06 at gmail.com
<hxin at umich.edu>
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.10.0.9447
|___|_|
User: hxin at suncat1009
Date: Fri Jul 18 21:43:34 2014
Arch: x86_64
Pid: 19010
Dir: /nfs/slac/g/suncatfs/hxin/usr/gpaw-9447/gpaw
ase: /nfs/slac/g/suncatfs/hxin/usr/ase-2819/ase (version 3.6.1)
numpy: /nfs/slac/g/suncatfs/sw/external/numpy/1.4.1/install/lib64/python2.4/site-packages/numpy (version 1.4.1)
units: Angstrom and eV
cores: 48
Memory estimate
---------------
Process memory now: 32.13 MiB
Calculator 312.51 MiB
Density 22.73 MiB
Arrays 9.99 MiB
Localized functions 7.50 MiB
Mixer 5.23 MiB
Hamiltonian 14.60 MiB
Arrays 6.54 MiB
XC 0.00 MiB
Poisson 7.48 MiB
vbar 0.58 MiB
Wavefunctions 275.18 MiB
Arrays psit_nG 130.86 MiB
Eigensolver 142.08 MiB
Projectors 1.30 MiB
Overlap op 0.93 MiB
Positions:
0 Ag 7.5767 7.5622 17.6135
1 Ag 7.4877 9.5345 15.6435
2 Ag 7.5199 11.5604 13.6174
3 Ag 7.5197 13.6172 11.5607
4 Ag 7.4878 15.6432 9.5347
5 Ag 7.5760 17.6130 7.5629
6 Ag 9.5364 7.4876 15.6413
7 Ag 11.5620 7.5192 13.6162
8 Ag 9.5255 11.5671 11.5672
9 Ag 11.5671 9.5256 11.5672
10 Ag 11.5671 11.5671 9.5257
11 Ag 9.4682 9.4683 13.6162
12 Ag 9.4667 11.5630 15.7110
13 Ag 11.5625 9.4679 15.7099
14 Ag 11.5494 11.5491 13.6289
15 Ag 9.5360 9.5362 17.6901
16 Ag 11.5617 11.5614 17.6582
17 Ag 9.5364 15.6412 7.4877
18 Ag 11.5620 13.6160 7.5192
19 Ag 9.4685 13.6163 9.4687
20 Ag 9.4667 15.7109 11.5633
21 Ag 11.5496 13.6285 11.5495
22 Ag 11.5620 15.7092 9.4686
23 Ag 9.5254 13.6105 13.6106
24 Ag 11.5672 13.6107 15.6521
25 Ag 11.5672 15.6520 13.6108
26 Ag 9.5360 17.6900 9.5364
27 Ag 11.5617 17.6582 11.5616
28 Ag 13.6173 7.5203 11.5612
29 Ag 15.6422 7.4872 9.5360
30 Ag 13.6174 11.5609 7.5204
31 Ag 15.6425 9.5356 7.4873
32 Ag 13.6168 9.4683 9.4684
33 Ag 13.6313 11.5474 11.5476
34 Ag 15.7133 9.4644 11.5643
35 Ag 15.7131 11.5640 9.4647
36 Ag 13.6108 9.5256 13.6108
37 Ag 13.6110 11.5669 15.6521
38 Ag 15.6524 11.5668 13.6111
39 Ag 13.6107 13.6107 9.5258
40 Ag 13.6109 15.6520 11.5671
41 Ag 15.6524 13.6109 11.5669
42 Ag 13.6310 13.6300 13.6302
43 Ag 13.6163 15.7098 15.7099
44 Ag 15.7130 13.6135 15.7129
45 Ag 15.7127 15.7126 13.6138
46 Ag 13.6171 13.6165 17.6578
47 Ag 15.6422 15.6417 17.6903
48 Ag 13.6173 17.6576 13.6168
49 Ag 15.6424 17.6903 15.6421
50 Ag 17.6100 7.5659 7.5682
51 Ag 17.6904 9.5352 9.5354
52 Ag 17.6573 11.5604 11.5606
53 Ag 17.6580 13.6167 13.6169
54 Ag 17.6903 15.6420 15.6421
55 Ag 17.6111 17.6088 17.6112
.-------------------------------------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | Ag |
* | Ag |
| | Ag Ag |
| | Ag Ag Ag |
| | |
| | Ag Ag Ag Ag |
| | Ag Ag AgAg Ag |
| | Ag AgAg Ag Ag Ag |
| | Ag Ag AgAg AgAg |
| | |
| | AgAg Ag AgAg Ag |
| | AgAg Ag AgAg Ag |
| | AgAg Ag AgAg |
| | AgAg Ag Ag |
| | |
| | AgAg Ag |
| | Ag Ag |
| .----------------------------Ag-------------------------------.
| / Ag /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*-------------------------------------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 25.177591 0.000000 0.000000 136 0.1851
2. axis: no 0.000000 25.177487 0.000000 136 0.1851
3. axis: no 0.000000 0.000000 25.177652 136 0.1851
Ag-setup:
name : Silver
id : 907057b92c29587a3648421a832e768a
Z : 47
valence: 11
core : 36
charge : 0.0
file : /nfs/slac/g/suncatfs/sw/external/gpaw-setups-0.8.7929/Ag.GLLBSC.gz
cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2
valence states:
energy radius
5s(1) -6.187 1.296
5p(0) -1.933 1.296
4d(10) -9.899 1.296
*s 21.024 1.296
*p 25.278 1.296
*d 17.313 1.296
LCAO basis set for Ag:
Name: dzp
Basis set was loaded from file /nfs/slac/g/suncatfs/sw/external/gpaw-setups-0.8.7929/Ag.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.3125 Bohr: 5s-sz confined orbital
l=2, rc=5.5000 Bohr: 4d-sz confined orbital
l=0, rc=5.4844 Bohr: 5s-dz split-valence wave
l=2, rc=3.3594 Bohr: 4d-dz split-valence wave
l=1, rc=9.3125 Bohr: p-type Gaussian polarization
Using the GLLBSC Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.010000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: <gpaw.eigensolvers.davidson.Davidson instance at 0x2b8d0d7bfcf8>
XC and Coulomb potentials evaluated on a 272*272*272 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 5 multi-grid levels
Stencil: O(h^4) Mehrstellen Laplacian (A)
Reference Energy: -8093603.400609
Total number of cores used: 48
Domain Decomposition: 4 x 4 x 3
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.02
Pulay Mixing with 7 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 56
Number of Atomic Orbitals: 840
Number of Bands in Calculation: 350
Bands to Converge: Occupied States Only
Number of Valence Electrons: 616
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:45:32 +0.0 -148.551986 4 33
iter: 2 21:46:56 -1.4 -149.014997 4
iter: 3 21:48:20 -2.1 -149.069911 3
iter: 4 21:49:50 -0.8 -1.3 -126.250244 19 7
iter: 5 21:51:20 -2.0 -1.6 -127.869536 4 10
iter: 6 21:52:53 -1.5 -1.6 -132.824629 11 19
iter: 7 21:54:23 -2.3 -1.9 -134.940182 3 6
iter: 8 21:55:53 -2.5 -2.0 -136.366231 7 11
iter: 9 21:57:24 -2.9 -2.0 -136.838759 5 11
iter: 10 21:58:56 -2.9 -1.9 -136.160510 12 19
iter: 11 22:00:29 -2.7 -2.0 -135.241030 11 18
iter: 12 22:02:02 -2.4 -2.1 -133.454803 7 14
iter: 13 22:03:38 -2.9 -2.2 -133.790389 3 15
iter: 14 22:05:14 -3.3 -2.1 -134.045555 4 14
iter: 15 22:06:49 -3.7 -2.1 -134.094983 2 10
iter: 16 22:08:25 -3.5 -2.1 -133.967539 4 11
iter: 17 22:09:58 -4.0 -2.2 -133.856558 2 4
iter: 18 22:11:34 -3.8 -2.2 -133.952423 5 14
iter: 19 22:13:10 -3.8 -2.2 -134.128515 3 14
iter: 20 22:14:46 -3.4 -2.2 -133.988435 5 15
iter: 21 22:16:23 -3.6 -2.3 -133.986766 5 14
iter: 22 22:18:00 -3.4 -2.3 -133.844278 7 18
iter: 23 22:19:35 -3.6 -2.3 -133.978875 4 14
iter: 24 22:21:09 -3.8 -2.3 -134.216389 3 8
iter: 25 22:22:45 -3.7 -2.3 -134.338779 3 12
iter: 26 22:24:19 -4.0 -2.3 -134.376269 3 10
iter: 27 22:25:55 -4.1 -2.3 -134.145735 4 15
iter: 28 22:27:31 -3.9 -2.3 -134.055377 5 16
iter: 29 22:29:05 -4.1 -2.3 -134.008476 2 8
iter: 30 22:30:40 -4.1 -2.3 -133.947119 2 10
iter: 31 22:32:16 -4.1 -2.3 -133.881878 4 14
iter: 32 22:33:53 -3.6 -2.4 -133.571668 6 17
iter: 33 22:35:28 -3.5 -2.4 -133.483130 4 15
iter: 34 22:37:02 -3.9 -2.5 -133.387470 3 7
iter: 35 22:38:37 -4.0 -2.5 -133.414134 5 14
iter: 36 22:40:10 -4.3 -2.5 -133.480185 3 12
iter: 37 22:41:42 -4.4 -2.5 -133.343265 2 9
iter: 38 22:43:14 -4.6 -2.5 -133.399171 2 6
iter: 39 22:44:45 -4.5 -2.5 -133.531277 3 8
iter: 40 22:46:17 -4.5 -2.5 -133.657654 3 9
iter: 41 22:47:50 -4.6 -2.5 -133.667265 3 9
iter: 42 22:49:22 -4.7 -2.5 -133.602283 3 10
iter: 43 22:50:53 -4.8 -2.5 -133.525721 3 7
iter: 44 22:52:26 -3.9 -2.6 -133.386692 4 10
iter: 45 22:53:58 -4.1 -2.7 -133.374272 3 10
iter: 46 22:55:28 -3.9 -2.6 -133.418707 3 4
iter: 47 22:56:59 -4.0 -2.4 -133.415490 3 6
iter: 48 22:58:31 -4.1 -2.4 -133.439987 2 5
iter: 49 23:00:02 -4.3 -2.3 -133.585525 3 8
iter: 50 23:01:35 -4.4 -2.3 -133.729800 3 10
iter: 51 23:03:08 -4.5 -2.3 -133.768227 2 8
iter: 52 23:04:39 -4.7 -2.4 -133.764649 2 5
iter: 53 23:06:10 -4.7 -2.4 -133.781141 3 7
iter: 54 23:07:42 -4.0 -2.3 -133.665762 4 13
iter: 55 23:09:14 -3.7 -2.4 -133.312157 5 15
iter: 56 23:10:46 -3.8 -2.5 -133.241771 5 14
iter: 57 23:12:18 -3.7 -2.4 -133.278882 5 15
iter: 58 23:13:49 -3.8 -2.4 -133.448124 2 10
iter: 59 23:15:21 -3.9 -2.4 -133.519890 5 14
iter: 60 23:16:51 -4.2 -2.4 -133.512413 3 8
iter: 61 23:18:22 -4.2 -2.5 -133.521568 3 11
iter: 62 23:19:52 -4.4 -2.5 -133.518302 3 7
iter: 63 23:21:24 -4.4 -2.5 -133.386280 3 13
iter: 64 23:22:54 -4.6 -2.5 -133.378314 3 10
iter: 65 23:24:26 -4.0 -2.5 -133.496915 5 16
iter: 66 23:25:57 -4.3 -2.6 -133.409057 3 9
iter: 67 23:27:28 -4.3 -2.6 -133.435422 3 9
iter: 68 23:28:59 -4.3 -2.6 -133.462251 2 6
iter: 69 23:30:30 -4.3 -2.5 -133.516073 2 8
iter: 70 23:32:00 -4.4 -2.5 -133.553825 2 5
iter: 71 23:33:31 -4.2 -2.4 -133.354990 4 11
iter: 72 23:35:02 -4.4 -2.5 -133.301758 3 11
iter: 73 23:36:33 -4.3 -2.6 -133.307424 4 11
iter: 74 23:38:05 -4.1 -2.6 -133.185608 3 8
iter: 75 23:39:37 -4.0 -2.6 -133.199731 3 8
iter: 76 23:41:08 -4.3 -2.4 -133.193699 3 6
iter: 77 23:42:40 -3.8 -2.4 -133.307090 4 10
iter: 78 23:44:12 -3.7 -2.4 -133.343905 3 11
iter: 79 23:45:45 -3.9 -2.4 -133.350435 4 13
iter: 80 23:47:18 -4.1 -2.4 -133.347588 4 13
iter: 81 23:48:51 -4.1 -2.4 -133.339296 3 9
iter: 82 23:50:23 -3.9 -2.4 -133.392684 4 12
iter: 83 23:51:56 -3.8 -2.5 -133.231794 3 11
iter: 84 23:53:28 -4.1 -2.4 -133.413224 3 8
iter: 85 23:55:00 -4.1 -2.4 -133.642173 3 13
iter: 86 23:56:33 -3.9 -2.5 -133.487065 3 11
iter: 87 23:58:05 -3.7 -2.5 -133.382341 3 11
iter: 88 23:59:37 -4.0 -2.5 -133.417778 3 11
iter: 89 00:01:09 -3.9 -2.5 -133.435929 3 10
iter: 90 00:02:43 -4.0 -2.6 -133.397911 4 13
iter: 91 00:04:15 -4.3 -2.6 -133.359249 3 11
iter: 92 00:05:47 -4.2 -2.6 -133.375308 2 8
iter: 93 00:07:19 -4.2 -2.5 -133.468204 3 10
iter: 94 00:08:52 -4.1 -2.4 -133.345836 3 13
iter: 95 00:10:23 -4.4 -2.4 -133.342275 2 7
iter: 96 00:11:55 -4.6 -2.4 -133.344734 3 9
iter: 97 00:13:27 -4.1 -2.4 -133.410767 3 9
iter: 98 00:14:58 -4.3 -2.4 -133.423061 3 8
iter: 99 00:16:28 -4.2 -2.4 -133.523479 2 8
iter: 100 00:17:59 -3.9 -2.4 -133.731183 3 6
iter: 101 00:19:30 -3.9 -2.5 -133.729580 4 12
iter: 102 00:21:01 -3.8 -2.4 -133.429912 3 11
iter: 103 00:22:32 -4.0 -2.4 -133.460361 3 12
iter: 104 00:24:03 -4.0 -2.5 -133.542671 3 13
iter: 105 00:25:35 -4.0 -2.4 -133.620654 4 14
iter: 106 00:27:06 -3.8 -2.4 -133.461880 3 11
iter: 107 00:28:36 -3.7 -2.5 -133.529006 3 10
iter: 108 00:30:07 -3.9 -2.6 -133.478912 3 8
iter: 109 00:31:39 -3.7 -2.6 -133.200041 4 13
iter: 110 00:33:10 -4.1 -2.7 -133.150236 3 8
iter: 111 00:34:41 -4.2 -2.7 -133.245318 3 11
iter: 112 00:36:11 -4.2 -2.6 -133.299801 3 7
iter: 113 00:37:42 -4.1 -2.5 -133.341182 3 7
iter: 114 00:39:13 -4.3 -2.4 -133.398630 2 8
iter: 115 00:40:43 -4.5 -2.4 -133.448763 2 6
iter: 116 00:42:14 -4.5 -2.4 -133.453959 2 7
iter: 117 00:43:45 -4.3 -2.4 -133.466230 2 8
iter: 118 00:45:16 -4.5 -2.4 -133.444255 3 8
iter: 119 00:46:47 -4.4 -2.4 -133.489036 2 10
iter: 120 00:48:19 -3.9 -2.4 -133.441053 3 11
iter: 121 00:49:49 -3.7 -2.4 -133.397168 2 7
iter: 122 00:51:20 -3.7 -2.4 -133.439453 3 12
iter: 123 00:52:51 -3.4 -2.4 -133.379748 4 13
iter: 124 00:54:21 -3.7 -2.6 -133.323114 3 9
iter: 125 00:55:51 -3.8 -2.6 -133.300841 4 10
iter: 126 00:57:22 -4.3 -2.6 -133.316641 3 8
iter: 127 00:58:54 -3.9 -2.6 -133.457817 4 9
iter: 128 01:00:25 -3.8 -2.4 -133.472038 3 9
iter: 129 01:01:57 -3.7 -2.4 -133.416492 3 7
iter: 130 01:03:28 -3.6 -2.4 -133.463091 3 8
iter: 131 01:04:59 -3.8 -2.4 -133.438683 3 8
iter: 132 01:06:30 -3.6 -2.4 -133.365238 3 10
iter: 133 01:08:00 -3.9 -2.3 -133.366352 3 8
iter: 134 01:09:30 -4.3 -2.3 -133.328002 2 8
iter: 135 01:11:00 -3.7 -2.4 -133.350421 3 7
iter: 136 01:12:31 -3.8 -2.4 -133.419028 3 10
iter: 137 01:14:01 -3.7 -2.3 -133.379397 3 12
iter: 138 01:15:31 -3.6 -2.4 -133.452039 2 10
iter: 139 01:17:02 -3.6 -2.5 -133.493212 3 11
iter: 140 01:18:33 -3.9 -2.6 -133.515925 3 8
iter: 141 01:20:02 -4.0 -2.6 -133.569817 3 9
iter: 142 01:21:33 -4.1 -2.5 -133.599245 4 11
iter: 143 01:23:03 -4.1 -2.5 -133.560470 3 11
iter: 144 01:24:33 -4.3 -2.5 -133.557524 2 8
iter: 145 01:26:02 -4.5 -2.5 -133.558899 2 6
iter: 146 01:27:33 -4.1 -2.4 -133.568545 4 13
iter: 147 01:29:04 -4.2 -2.5 -133.557699 3 12
iter: 148 01:30:34 -4.5 -2.5 -133.577025 2 3
iter: 149 01:32:05 -4.0 -2.5 -133.738395 4 13
iter: 150 01:33:35 -4.1 -2.4 -133.769553 3 5
iter: 151 01:35:06 -3.9 -2.4 -133.528115 3 11
iter: 152 01:36:36 -4.3 -2.4 -133.529667 3 5
iter: 153 01:38:06 -4.5 -2.4 -133.514604 3 9
iter: 154 01:39:38 -3.9 -2.4 -133.454373 4 13
iter: 155 01:41:10 -3.8 -2.5 -133.410340 3 12
iter: 156 01:42:41 -3.9 -2.5 -133.453958 2 8
iter: 157 01:44:13 -3.8 -2.4 -133.302814 3 10
iter: 158 01:45:45 -4.0 -2.5 -133.327947 2 7
iter: 159 01:47:18 -4.1 -2.4 -133.409862 3 8
iter: 160 01:48:49 -4.0 -2.4 -133.516298 2 8
iter: 161 01:50:21 -4.3 -2.4 -133.526858 3 10
iter: 162 01:51:54 -3.8 -2.4 -133.511193 3 12
iter: 163 01:53:27 -3.7 -2.5 -133.510991 3 13
iter: 164 01:54:59 -3.8 -2.4 -133.450203 4 11
iter: 165 01:56:31 -3.5 -2.3 -133.518932 4 12
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