[gpaw-users] Re: Convergence error
Vincent Davesne
vida at fysik.dtu.dk
Mon Apr 19 13:38:48 CEST 2010
Hi!
Ask Hjorth Larsen wrote:
> Hi Vincent
>
> On Fri, 16 Apr 2010, Vincent Davesne wrote:
>
>> Hi!
>>
>> I have a problem with the code I used.
>>
>> from ase import *
>> from ase.lattice.surface import *
>> from gpaw import GPAW
>>
>> slab = fcc111('Ag', size=(3,3,3), vacuum=5.0)
>>
>> calc = GPAW(mode='lcao',basis='dzp',h=0.2,nbands=-10,xc='RPBE',
>> txt='Ag111.out')
>>
>> slab.set_calculator(calc)
>>
>> constraint = FixAtoms(mask=[a.get_tag() != 1 for a in slab])
>> slab.set_constraint(constraint)
>>
>> dyn = QuasiNewton(slab, trajectory='Ag111_f.traj')
>> dyn.run(fmax=0.05)
>>
>> gives back:
>> gpaw.KohnShamConvergenceError: Did not converge!
>>
>> It's just a relaxation of an Ag fcc 111 terrace surface. How can I
>> solve this issue?
>> Thanks a lot,
>> Vincent
>
> Increasing the electronic temperature probably works. Also, you could
> try changing the mixer or adding some k-points. Does the basis you
> are using correspond to RPBE? Attaching the calculation log is
> generally a good idea.
I tried to increase the electronic temperature, but
calc = GPAW(mode='lcao',basis='dzp',h=0.2,nbands=-10,xc='RPBE',
txt='Ag111_2.out', occupations=FermiDirac(0.1))
gives back immediately
NameError: name 'FermiDirac' is not defined
So I tried to increase the number of k points, by specifying
calc = GPAW(mode='lcao',basis='dzp',h=0.2,nbands=-10,xc='RPBE',
txt='Ag111_2.out',kpts=(4,4,1))
gives back after the run
NotImplementedError
I'm joining the first calculation report (Ag111) for the previous issue
and the new one (Ag111_2)
Best regards,
Vincent
> I'm CC'ing this to the gpaw-users mailing list.
>
> Best regards
> Ask
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| | | | | . | | | |
|__ | _|___|_____| 0.6.5147
|___|_|
User: vida at thul.fysik.dtu.dk
Date: Fri Apr 16 15:50:12 2010
Arch: x86_64
Pid: 12005
Dir: /opt/campos-gpaw/0.6.5147/1.el5.fys.gfortran43.4.3.2.python2.4.without_ase.openmpi.1.3.3.acml.4.3.0.acml.4.3.0/lib64/python2.4/site-packages/gpaw
ase: /home/camp/vida/ase/ase version: 3.3.1
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
units: Angstrom and eV
Positions:
0 Ag 1.4460 0.8349 5.0000
1 Ag 4.3381 0.8349 5.0000
2 Ag 7.2302 0.8349 5.0000
3 Ag 2.8921 3.3395 5.0000
4 Ag 5.7841 3.3395 5.0000
5 Ag 8.6762 3.3395 5.0000
6 Ag 4.3381 5.8441 5.0000
7 Ag 7.2302 5.8441 5.0000
8 Ag 10.1222 5.8441 5.0000
9 Ag 0.0000 1.6697 7.3614
10 Ag 2.8921 1.6697 7.3614
11 Ag 5.7841 1.6697 7.3614
12 Ag 1.4460 4.1743 7.3614
13 Ag 4.3381 4.1743 7.3614
14 Ag 7.2302 4.1743 7.3614
15 Ag 2.8921 6.6789 7.3614
16 Ag 5.7841 6.6789 7.3614
17 Ag 8.6762 6.6789 7.3614
18 Ag 0.0000 0.0000 9.7227
19 Ag 2.8921 0.0000 9.7227
20 Ag 5.7841 0.0000 9.7227
21 Ag 1.4460 2.5046 9.7227
22 Ag 4.3381 2.5046 9.7227
23 Ag 7.2302 2.5046 9.7227
24 Ag 2.8921 5.0092 9.7227
25 Ag 5.7841 5.0092 9.7227
26 Ag 8.6762 5.0092 9.7227
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 8.676200 0.000000 0.000000 40 0.2169
2. axis: yes 4.338100 7.513810 0.000000 40 0.2169
3. axis: no 0.000000 0.000000 14.722725 72 0.2045
Ag-setup:
name : Silver
id : 62f507b65bc9ac25968dcd12adf23f32
Z : 47
valence: 11
core : 36
charge : 0.0
file : /opt/campos-gpaw-setups/0.5.3574-1.el5.fys/Ag.RPBE.gz
cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2
valence states:
energy radius
5s(1) -4.277 1.296
5p(0) -0.755 1.296
4d(10) -7.386 1.296
*s 22.934 1.296
*p 26.456 1.296
*d 19.825 1.296
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.000000
Mode: lcao
Eigen Solver: lcao (direct)
Diagonalizer: Lapack
Inverse Cholesky: Lapack
Poisson Solver: Jacobi
(2 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -3904372.421883
Gamma Point Calculation
Total number of cores used: 1
1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)
Linear Mixing Parameter: 0.1
Pulay Mixing with 3 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change per Atom: 0.001 eV / atom
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 1e-09
Number of Bands in Calculation: 158
Bands to Converge: Occupied States Only
Number of Valence Electrons: 297
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 15:50:40 -52.55853 39
iter: 2 15:50:56 -1.4 -49.42641 20
iter: 3 15:51:12 -1.5 -46.78143 19
iter: 4 15:51:29 -1.6 -44.99758 20
iter: 5 15:51:44 -2.0 -44.83096 13
iter: 6 15:51:58 -2.0 -44.78946 7
iter: 7 15:52:13 -2.1 -44.79966 9
iter: 8 15:52:27 -2.1 -44.75736 9
iter: 9 15:52:41 -2.1 -44.75625 6
iter: 10 15:52:55 -2.1 -44.77723 7
iter: 11 15:53:08 -2.1 -44.74648 5
iter: 12 15:53:22 -2.1 -44.74100 6
iter: 13 15:53:36 -2.1 -44.76217 6
iter: 14 15:53:49 -2.1 -44.74551 6
iter: 15 15:54:03 -2.2 -44.74770 5
iter: 16 15:54:16 -2.1 -44.75707 6
iter: 17 15:54:30 -2.2 -44.73344 5
iter: 18 15:54:43 -2.2 -44.74899 5
iter: 19 15:54:56 -2.2 -44.73118 5
iter: 20 15:55:09 -2.2 -44.73390 5
iter: 21 15:55:23 -2.2 -44.76153 6
iter: 22 15:55:36 -2.1 -44.73149 5
iter: 23 15:55:50 -2.2 -44.74203 5
iter: 24 15:56:03 -2.2 -44.75719 6
iter: 25 15:56:16 -2.1 -44.72288 5
iter: 26 15:56:30 -2.2 -44.73973 5
iter: 27 15:56:43 -2.2 -44.73907 5
iter: 28 15:56:56 -2.2 -44.72708 5
iter: 29 15:57:09 -2.1 -44.73804 5
iter: 30 15:57:23 -2.2 -44.73528 5
iter: 31 15:57:36 -2.2 -44.73016 5
iter: 32 15:57:49 -2.2 -44.74205 5
iter: 33 15:58:03 -2.2 -44.73305 5
iter: 34 15:58:16 -2.2 -44.72804 5
iter: 35 15:58:30 -2.2 -44.74018 5
iter: 36 15:58:43 -2.2 -44.73629 5
iter: 37 15:58:56 -2.2 -44.73220 5
iter: 38 15:59:09 -2.2 -44.73300 5
iter: 39 15:59:23 -2.2 -44.72891 5
iter: 40 15:59:36 -2.2 -44.73569 5
iter: 41 15:59:50 -2.2 -44.73445 5
iter: 42 16:00:03 -2.2 -44.73118 5
iter: 43 16:00:16 -2.2 -44.73802 5
iter: 44 16:00:30 -2.2 -44.73541 5
iter: 45 16:00:43 -2.2 -44.72733 5
iter: 46 16:00:56 -2.2 -44.73241 5
iter: 47 16:01:09 -2.2 -44.72921 5
iter: 48 16:01:23 -2.2 -44.73344 5
iter: 49 16:01:36 -2.2 -44.73467 5
iter: 50 16:01:50 -2.2 -44.73001 5
iter: 51 16:02:03 -2.2 -44.73671 5
iter: 52 16:02:17 -2.2 -44.73469 5
iter: 53 16:02:30 -2.2 -44.72713 5
iter: 54 16:02:44 -2.2 -44.73218 5
iter: 55 16:02:57 -2.2 -44.72917 5
iter: 56 16:03:10 -2.2 -44.73223 5
iter: 57 16:03:24 -2.2 -44.73445 5
iter: 58 16:03:37 -2.2 -44.73063 5
iter: 59 16:03:50 -2.2 -44.73596 5
iter: 60 16:04:03 -2.2 -44.73407 5
iter: 61 16:04:17 -2.2 -44.72754 5
iter: 62 16:04:30 -2.2 -44.73147 5
iter: 63 16:04:43 -2.2 -44.73005 5
iter: 64 16:04:56 -2.2 -44.73138 5
iter: 65 16:05:10 -2.2 -44.73426 5
iter: 66 16:05:23 -2.2 -44.73069 5
iter: 67 16:05:36 -2.2 -44.73533 5
iter: 68 16:05:49 -2.2 -44.73382 5
iter: 69 16:06:03 -2.2 -44.72804 5
iter: 70 16:06:16 -2.2 -44.73113 5
iter: 71 16:06:29 -2.2 -44.73083 5
iter: 72 16:06:42 -2.2 -44.73072 5
iter: 73 16:06:56 -2.2 -44.73413 5
iter: 74 16:07:09 -2.2 -44.73072 5
iter: 75 16:07:22 -2.2 -44.73467 5
iter: 76 16:07:35 -2.2 -44.73360 5
iter: 77 16:07:49 -2.2 -44.72880 5
iter: 78 16:08:02 -2.2 -44.73095 5
iter: 79 16:08:16 -2.2 -44.73154 5
iter: 80 16:08:29 -2.2 -44.73035 5
iter: 81 16:08:42 -2.2 -44.73391 5
iter: 82 16:08:56 -2.2 -44.73078 5
iter: 83 16:09:09 -2.2 -44.73391 5
iter: 84 16:09:22 -2.2 -44.73334 5
iter: 85 16:09:35 -2.2 -44.72976 5
iter: 86 16:09:49 -2.2 -44.73082 5
iter: 87 16:10:02 -2.2 -44.73220 5
iter: 88 16:10:15 -2.2 -44.73031 5
iter: 89 16:10:28 -2.2 -44.73354 5
iter: 90 16:10:42 -2.2 -44.73102 5
iter: 91 16:10:55 -2.2 -44.73298 5
iter: 92 16:11:08 -2.2 -44.73288 5
iter: 93 16:11:22 -2.2 -44.73098 5
iter: 94 16:11:35 -2.2 -44.73068 5
iter: 95 16:11:48 -2.2 -44.73282 5
iter: 96 16:12:02 -2.1 -44.73078 5
iter: 97 16:12:15 -2.2 -44.73300 5
iter: 98 16:12:29 -2.2 -44.73120 5
iter: 99 16:12:42 -2.2 -44.73246 5
iter: 100 16:12:55 -2.1 -44.73219 5
iter: 101 16:13:09 -2.2 -44.73192 5
iter: 102 16:13:22 -2.2 -44.73079 5
iter: 103 16:13:35 -2.2 -44.73314 5
iter: 104 16:13:49 -2.1 -44.73139 5
iter: 105 16:14:02 -2.2 -44.73238 5
iter: 106 16:14:15 -2.2 -44.73121 5
iter: 107 16:14:29 -2.2 -44.73259 5
iter: 108 16:14:42 -2.1 -44.73154 5
iter: 109 16:14:56 -2.2 -44.73233 5
iter: 110 16:15:09 -2.2 -44.73106 5
iter: 111 16:15:22 -2.2 -44.73299 5
iter: 112 16:15:36 -2.1 -44.73158 5
iter: 113 16:15:49 -2.2 -44.73215 5
iter: 114 16:16:03 -2.2 -44.73123 5
iter: 115 16:16:16 -2.2 -44.73287 5
iter: 116 16:16:29 -2.1 -44.73139 5
iter: 117 16:16:43 -2.2 -44.73233 5
iter: 118 16:16:56 -2.2 -44.73124 5
iter: 119 16:17:10 -2.2 -44.73284 5
iter: 120 16:17:23 -2.1 -44.73150 5
-------------- next part --------------
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.6.5147
|___|_|
User: vida at thul.fysik.dtu.dk
Date: Mon Apr 19 11:43:37 2010
Arch: x86_64
Pid: 25521
Dir: /opt/campos-gpaw/0.6.5147/1.el5.fys.gfortran43.4.3.2.python2.4.without_ase.openmpi.1.3.3.acml.4.3.0.acml.4.3.0/lib64/python2.4/site-packages/gpaw
ase: /home/camp/vida/ase/ase version: 3.3.1
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
units: Angstrom and eV
Positions:
0 Ag 1.4460 0.8349 5.0000
1 Ag 4.3381 0.8349 5.0000
2 Ag 7.2302 0.8349 5.0000
3 Ag 2.8921 3.3395 5.0000
4 Ag 5.7841 3.3395 5.0000
5 Ag 8.6762 3.3395 5.0000
6 Ag 4.3381 5.8441 5.0000
7 Ag 7.2302 5.8441 5.0000
8 Ag 10.1222 5.8441 5.0000
9 Ag 0.0000 1.6697 7.3614
10 Ag 2.8921 1.6697 7.3614
11 Ag 5.7841 1.6697 7.3614
12 Ag 1.4460 4.1743 7.3614
13 Ag 4.3381 4.1743 7.3614
14 Ag 7.2302 4.1743 7.3614
15 Ag 2.8921 6.6789 7.3614
16 Ag 5.7841 6.6789 7.3614
17 Ag 8.6762 6.6789 7.3614
18 Ag 0.0000 0.0000 9.7227
19 Ag 2.8921 0.0000 9.7227
20 Ag 5.7841 0.0000 9.7227
21 Ag 1.4460 2.5046 9.7227
22 Ag 4.3381 2.5046 9.7227
23 Ag 7.2302 2.5046 9.7227
24 Ag 2.8921 5.0092 9.7227
25 Ag 5.7841 5.0092 9.7227
26 Ag 8.6762 5.0092 9.7227
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 8.676200 0.000000 0.000000 40 0.2169
2. axis: yes 4.338100 7.513810 0.000000 40 0.2169
3. axis: no 0.000000 0.000000 14.722725 72 0.2045
Ag-setup:
name : Silver
id : 62f507b65bc9ac25968dcd12adf23f32
Z : 47
valence: 11
core : 36
charge : 0.0
file : /opt/campos-gpaw-setups/0.5.3574-1.el5.fys/Ag.RPBE.gz
cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2
valence states:
energy radius
5s(1) -4.277 1.296
5p(0) -0.755 1.296
4d(10) -7.386 1.296
*s 22.934 1.296
*p 26.456 1.296
*d 19.825 1.296
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Mode: lcao
Eigen Solver: lcao (direct)
Diagonalizer: Lapack
Inverse Cholesky: Lapack
Poisson Solver: Jacobi
(2 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -3904372.421883
Total number of cores used: 1
Symmetries present: 1
Orthogonal symmetry operations:
XYZ
8 k-points in the Irreducible Part of the Brillouin Zone (total: 16)
Linear Mixing Parameter: 0.1
Pulay Mixing with 3 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change per Atom: 0.001 eV / atom
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 1e-09
Number of Bands in Calculation: 158
Bands to Converge: Occupied States Only
Number of Valence Electrons: 297
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:44:49 -49.42670 4 39
iter: 2 11:46:08 -1.4 -46.09945 7 22
iter: 3 11:47:30 -1.5 -41.76742 13 26
iter: 4 11:48:47 -2.0 -41.63583 3 17
iter: 5 11:50:04 -2.3 -41.57112 4 16
iter: 6 11:51:19 -2.4 -41.53796 3 11
iter: 7 11:52:37 -2.5 -41.53734 3 11
iter: 8 11:53:54 -2.7 -41.53409 3 8
iter: 9 11:55:10 -2.9 -41.52693 3 11
iter: 10 11:56:25 -3.3 -41.52373 2 5
iter: 11 11:57:39 -3.4 -41.51980 2 5
iter: 12 11:58:53 -3.6 -41.51962 2 5
iter: 13 12:00:07 -3.7 -41.52058 2 5
iter: 14 12:01:22 -3.7 -41.52180 2 4
iter: 15 12:02:36 -3.8 -41.52335 2 4
iter: 16 12:03:50 -3.9 -41.52392 2 4
iter: 17 12:05:04 -4.1 -41.52363 2 3
------------------------------------
Converged After 17 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -3904372.42188)
-------------------------
Kinetic: -179.19390
Potential: +166.66156
External: +0.00000
XC: -30.62365
Entropy (-ST): -0.20939
Local: +1.73706
-------------------------
Free Energy: -41.62832
Zero Kelvin: -41.52363
Fermi Level: -3.94538177605
Total Charge: -0.000000 electrons
Dipole Moment: [ -1.45692289e+00 -1.45692290e+00 7.90294627e-07]
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