[gpaw-users] problem of electronic convergence
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Wed Jan 30 16:25:24 CET 2013
Hi,
this is due to scalapack.
I took the structure from
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2013-January/001939.html
and getting
(Just attaching it for reference if someone wants to run it):
On entry to PDORMTR parameter number 16 had an illegal value
Do you see that in your error file too?
After disabling scalapack convergence looks better,
but i was not able to converge the systems even with dzp/cg and few
different mixers.
Recently i had few similarly difficult cases, and it turned out that the
geometry structure (it was a molecule adsorbed on a surface)
was too far from the one that the given functional prefers. After a lot
of attempts with different mixing parameters
the calculations started to converge and the molecule dissociated.
I would recommend you to continue the initial checking using lcao (that
seems converging as i understood?)
Best regards,
Marcin
On 01/29/13 14:43, Vladislav Ivanistsev wrote:
> Hello,
> Application of LCAO was successful. However, when restarting from .gpw
> file (h=0.16)
> sys,calc = restart('biemimbf4-LDA.gpw',
> h=0.16,
> mode='fd',
> txt=biemimbf4.txt',
> parallel={'sl_auto':True},
> nbands=272, #Number of Valence Electrons: 436
> basis={'H': 'dzp', 'B': 'dzp', 'C': 'dzp', 'N': 'dzp',
> 'F': 'dzp'},
> occupations=FermiDirac(0.1),
> poissonsolver=PoissonSolver(eps=1e-12),
> eigensolver='cg',
> xc='LDA',
> )
> in fd-mode the energy lowers unreasonably:
> log10-error: Total Iterations:
> Time WFS Density Energy Fermi Poisson
> iter: 1 08:58:26 +2.8 -231.571270 2 208
> iter: 2 09:12:53 +2.8 -230.877292 2
> iter: 3 09:27:21 +2.9 -230.751393 2
> iter: 4 09:42:47 +2.9 -0.9 -233.512597 8 98
> iter: 5 09:58:11 +3.0 -0.9 -237.222281 4 95
> iter: 6 10:13:25 +3.0 -0.9 -238.529457 2 72
> iter: 7 10:28:45 +3.0 -0.9 -240.845417 3 80
> iter: 8 10:44:02 +3.0 -0.9 -240.093878 3 67
> iter: 9 10:59:36 +3.0 -0.9 -255.309288 5 96
> iter: 10 11:15:08 +3.0 -0.9 -273.295907 3 93
> iter: 11 11:30:49 +3.1 -0.9 -339.679072 3 114
> iter: 12 11:46:34 +3.1 -1.0 -531.732518 10 117
> iter: 13 12:02:17 +3.2 -1.0 -918.309682 11 118
> iter: 14 12:18:05 +3.3 -1.1 -1522.414840 19 123
> iter: 15 12:33:42 +3.4 -1.2 -1863.915047 15 113
>
> I'm asking for an advice
> Many thanks,
> Vladislav
>
>
> On Mon, Jan 28, 2013 at 5:17 PM, Ask Hjorth Larsen
> <asklarsen at gmail.com <mailto:asklarsen at gmail.com>> wrote:
>
> Hi
>
> 2013/1/28 Vladislav Ivanistsev <olunet at gmail.com
> <mailto:olunet at gmail.com>>:
> > Dear Ask,
> > Is there a way to restart with a .gpw and change grid spacing
> from 0.24 to
> > some other value?
> > I've tried to, but GPAW stops notifying about mismatched gpts.
> > Many thanks
>
> I'm afraid that would throw away the wavefunctions and density
> entirely. In LCAO mode one could save/reload the coefficients by
> doing some code light/moderate hacking, depending on how important it
> is, but it tends to be less important in LCAO calculations as they
> don't last that long, so probably it isn't worth it.
>
> Regards
> Ask
>
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
--
***********************************
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk
***********************************
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.9759:9853M
|___|_|
User: dulak at n098.dcsc.fysik.dtu.dk
Date: Fri Jan 25 14:04:36 2013
Arch: x86_64
Pid: 21631
Dir: /home/niflheim/dulak/fedora16/gpaw/gpaw
ase: /home/niflheim/dulak/fedora16/ase/ase (version 3.6.1.2771:2810M)
numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy (version 1.3.0)
units: Angstrom and eV
cores: 4
Extra parameters: {'fprojectors': 1}
Memory estimate
---------------
Process memory now: 52.03 MiB
Calculator 627.55 MiB
Density 35.20 MiB
Arrays 18.35 MiB
Localized functions 10.01 MiB
Mixer 6.84 MiB
Hamiltonian 26.47 MiB
Arrays 12.01 MiB
XC 0.00 MiB
Poisson 13.71 MiB
vbar 0.75 MiB
Wavefunctions 565.88 MiB
Arrays psit_nG 186.10 MiB
Eigensolver 190.89 MiB
Projectors 1.63 MiB
Overlap op 187.27 MiB
Positions:
0 Bi 11.8100 14.1741 6.5900
1 Bi 16.3500 14.1741 6.5900
2 Bi 7.2700 14.1741 6.5900
3 Bi 14.0800 18.1058 6.5900
4 Bi 9.5400 18.1058 6.5900
5 Bi 14.0800 10.2423 6.5900
6 Bi 9.5400 10.2423 6.5900
7 Bi 18.6200 10.2423 6.5900
8 Bi 5.0000 10.2423 6.5900
9 Bi 11.8100 6.3106 6.5900
10 Bi 16.3500 6.3106 6.5900
11 Bi 7.2700 6.3106 6.5900
12 Bi 11.8100 8.9317 5.0000
13 Bi 16.3500 8.9317 5.0000
14 Bi 7.2700 8.9317 5.0000
15 Bi 14.0800 5.0000 5.0000
16 Bi 9.5400 5.0000 5.0000
17 Bi 14.0800 12.8635 5.0000
18 Bi 9.5400 12.8635 5.0000
19 Bi 18.6200 12.8635 5.0000
20 Bi 5.0000 12.8635 5.0000
21 Bi 11.8100 16.7952 5.0000
22 Bi 16.3500 16.7952 5.0000
23 Bi 7.2700 16.7952 5.0000
24 B 10.8438 12.1633 9.6639
25 F 11.5917 11.6701 8.5070
26 F 10.5711 11.0490 10.4741
27 F 11.6970 13.0558 10.3363
28 F 9.6891 12.7822 9.2129
29 C 13.8625 10.7888 10.3503
30 N 14.9500 11.3643 10.8720
31 N 13.7146 9.5783 10.8965
32 C 15.5190 10.4895 11.7786
33 C 14.7475 9.3689 11.7905
34 H 13.2000 11.2278 9.6216
35 C 15.4205 12.7289 10.5534
36 C 12.6583 8.6222 10.5375
37 H 16.4110 10.7347 12.3283
38 H 14.8439 8.4539 12.3485
39 C 14.7806 13.7946 11.4367
40 H 16.5071 12.7131 10.6517
41 H 15.1958 12.9026 9.5007
42 H 11.7588 9.1807 10.2851
43 H 12.4606 7.9843 11.3974
44 H 12.9835 8.0138 9.6919
45 H 13.6977 13.8061 11.3057
46 H 15.1752 14.7717 11.1478
47 H 15.0141 13.6312 12.4918
.---------------------------------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | H |
/ | H CH |
* | H |
| | F H C C H |
| | FFBH N C HBi |
| | H C H |
| | F |
| | BiBi HBii Bii |
| | |
| .---BiBi--------Bii--------Bii--------BiBi----------------.
| / /
| / Bi Bi Bi /
| / Bi Bi Bi /
| / /
| / Bi Bi /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*---------------------------------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 23.620000 0.000000 0.000000 148 0.1596
2. axis: no 0.000000 23.105800 0.000000 144 0.1605
3. axis: no 0.000000 0.000000 17.491785 108 0.1620
Bi-setup:
name : Bismuth
id : 310b14fa21bbc5db6855c438301d06aa
Z : 83
valence: 15
core : 68
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/Bi.RPBE.gz
cutoffs: 1.16(comp), 2.23(filt), 2.33(core), lmax=2
valence states:
energy radius
6s(2) -14.318 1.164
6p(3) -4.518 1.270
5d(10) -27.109 1.164
*s 12.893 1.164
*p 22.693 1.270
*d 0.102 1.164
Using partial waves for Bi as LCAO basis
B-setup:
name : Boron
id : 4c085ebb9e6144015c26e053032a3a9b
Z : 5
valence: 3
core : 2
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/B.RPBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.38(core), lmax=2
valence states:
energy radius
2s(2) -9.489 0.635
2p(1) -3.587 0.635
*s 17.723 0.635
*p 23.625 0.635
*d 0.000 0.635
Using partial waves for B as LCAO basis
F-setup:
name : Fluorine
id : 96d5c0c6d5d6dd1db009b0a4cc47c564
Z : 9
valence: 7
core : 2
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/F.RPBE.gz
cutoffs: 0.64(comp), 1.14(filt), 0.74(core), lmax=2
valence states:
energy radius
2s(2) -29.979 0.635
2p(5) -11.057 0.635
*s -2.768 0.635
*p 16.154 0.635
*d 0.000 0.635
Using partial waves for F as LCAO basis
C-setup:
name : Carbon
id : 5e1162da8ccece2d28d8b78a977ec463
Z : 6
valence: 4
core : 2
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/C.RPBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.815 0.635
2p(2) -5.254 0.635
*s 13.396 0.635
*p 21.957 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
N-setup:
name : Nitrogen
id : b7ab9cfe07f82faf48b1d9b642f2a371
Z : 7
valence: 5
core : 2
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/N.RPBE.gz
cutoffs: 0.58(comp), 1.03(filt), 0.96(core), lmax=2
valence states:
energy radius
2s(2) -18.658 0.582
2p(3) -7.050 0.582
*s 8.553 0.582
*p 20.161 0.582
*d 0.000 0.582
LCAO basis set for N:
Name: dzp
Basis set was loaded from file /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/N.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.7969 Bohr: 2s-sz confined orbital
l=1, rc=6.2344 Bohr: 2p-sz confined orbital
l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
l=1, rc=3.3594 Bohr: 2p-dz split-valence wave
l=2, rc=6.2344 Bohr: d-type Gaussian polarization
H-setup:
name : Hydrogen
id : ea3f9156a1dc40d47a60fdce8f8bd75d
Z : 1
valence: 1
core : 0
charge : 0.0
file : /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/H.RPBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.572 0.476
*s 20.639 0.476
*p 0.000 0.476
LCAO basis set for H:
Name: dzp
Basis set was loaded from file /opt/gridware/apps/gcc/gpaw/scalapack/0.9.0+openmpi-1.6.2/share/setups/H.dzp.basis.gz
Number of radial functions: 3
Number of spherical harmonics: 5
l=0, rc=6.4219 Bohr: 1s-sz confined orbital
l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
l=1, rc=6.4219 Bohr: p-type Gaussian polarization
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 1.000000
Fermi Temperature: 0.050000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: cg
XC and Coulomb potentials evaluated on a 296*288*216 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -14057566.064888
Total number of cores used: 24
Domain Decomposition: 4 x 3 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: BLACS 3 x 8 grid with 64 x 64 blocksize
Orthonormalizer layout: BLACS 3 x 8 grid with 64 x 64 blocksize
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
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: 48
Number of Atomic Orbitals: 395
Number of Bands in Calculation: 272
Bands to Converge: Occupied States Only
Number of Valence Electrons: 435
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:54:03 +3.2 793.493507 3 219
iter: 2 11:59:18 +3.2 694.983740 16
iter: 3 12:04:34 +3.2 608.411794 12
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