[gpaw-users] problem of electronic convergence
Vladislav Ivanistsev
olunet at gmail.com
Thu Jan 17 15:57:42 CET 2013
yes, here is the output
On Thu, Jan 17, 2013 at 2:35 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:
> Dear Vladislav
>
> Can you send a text output file showing it not converging?
>
> Regards
> Ask
>
> 2013/1/17 Vladislav Ivanistsev <olunet at gmail.com>:
> > Dear Ask,
> > a while ago you have "magically" resolved a problem of electronic
> > convergence in BN or Graphene slab. I'm also having a problem with
> > convergence for several systems. One is attached. Could you please take a
> > look and provide some explanation on how to converge similar
> calculations.
> > I'm using GPAW 0.9
> >
> > Many thanks,
> > Vladislav
>
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cores: 24
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
iter: 4 12:10:27 +3.3 -0.7 593.116215 28 167
iter: 5 12:16:13 +3.5 -0.8 -620.885833 7 189
iter: 6 12:21:45 +4.1 -0.9 -4152.744141 31 200
iter: 7 12:27:19 +4.0 -1.0 -5087.702212 106 170
iter: 8 12:32:59 +3.9 -0.7 -5013.659343 82 172
iter: 9 12:38:35 +3.8 -0.5 -5280.469143 150 136
iter: 10 12:44:20 +3.6 -0.4 -4046.945751 35 173
iter: 11 12:50:03 +3.6 -0.3 -5416.635511 57 176
iter: 12 12:55:48 +3.6 -0.3 -6800.244708 68 177
iter: 13 13:01:39 +3.4 -0.2 -3197.854429 133 195
iter: 14 13:07:31 +3.3 -0.2 899.839398 204 203
iter: 15 13:13:16 +3.3 -0.3 1083.363026 20 197
iter: 16 13:19:08 +3.5 -0.4 -2328.848545 104 214
iter: 17 13:24:48 +3.4 -0.3 -417.784506 73 197
iter: 18 13:30:23 +3.4 -0.3 442.837208 70 164
iter: 19 13:36:05 +3.1 -0.3 743.492471 65 198
iter: 20 13:41:50 +3.6 -0.4 -3461.507162 10 214
iter: 21 13:47:31 +4.4 -0.3 -22064.396389 316 222
iter: 22 13:53:19 +4.1 -0.1 -10600.579725 226 239
iter: 23 13:59:01 +3.9 -0.1 -9548.622897 21 196
iter: 24 14:04:43 +3.9 -0.0 -15930.953088 240 192
iter: 25 14:10:30 +4.2 +0.0 -35156.510660 4 215
iter: 26 14:16:09 +4.2 +0.1 -42123.004503 203 186
iter: 27 14:21:56 +4.5 +0.1 -73815.314101 573 207
iter: 28 14:27:41 +3.5 +0.2 -6276.066347 157 227
iter: 29 14:33:28 +4.0 +0.1 1300.429570 415 213
iter: 30 14:39:09 +3.3 -0.1 1122.221721 52 187
iter: 31 14:44:51 +3.3 -0.2 -1237.841629 204 189
iter: 32 14:50:35 +3.4 -0.2 997.101068 324 208
iter: 33 14:56:05 +4.2 -0.3 -10616.096694 138 223
iter: 34 15:01:48 +3.7 -0.2 -4946.304627 6 206
iter: 35 15:07:33 +3.8 -0.1 -11200.304196 180 206
iter: 36 15:13:16 +3.5 -0.1 -6984.893920 116 202
iter: 37 15:18:53 +3.5 -0.1 -8118.830881 21 172
iter: 38 15:24:43 +3.8 -0.1 -21782.429185 377 221
iter: 39 15:30:27 +3.9 -0.0 -20898.964990 156 197
iter: 40 15:36:08 +4.0 -0.0 -25342.643988 10 198
iter: 41 15:41:55 +3.7 -0.0 -17203.969562 178 210
iter: 42 15:47:40 +3.6 +0.0 -23554.575866 257 202
iter: 43 15:53:28 +3.5 +0.0 -14057.228383 197 214
iter: 44 15:59:15 +3.4 +0.0 -6682.048160 244 208
iter: 45 16:04:58 +3.4 +0.0 -5085.541604 12 195
iter: 46 16:10:28 +3.4 -0.0 -4407.027801 13 138
iter: 47 16:16:10 +3.5 -0.0 -12828.036448 201 227
iter: 48 16:22:00 +3.5 -0.0 -4067.412732 209 222
iter: 49 16:27:37 +3.2 -0.0 -2218.953433 11 169
iter: 50 16:33:21 +3.4 -0.1 -3780.705683 4 197
iter: 51 16:39:08 +3.2 -0.1 -1578.123241 28 215
iter: 52 16:44:38 +3.7 -0.2 -7800.740717 155 216
iter: 53 16:50:16 +3.6 -0.1 -4867.753494 11 193
iter: 54 16:56:02 +3.4 -0.2 -2860.750447 55 206
iter: 55 17:01:49 +3.4 -0.2 -792.067347 107 210
iter: 56 17:07:33 +3.3 -0.2 -2004.973347 73 196
iter: 57 17:13:13 +3.2 -0.2 -1673.304130 6 185
iter: 58 17:18:45 +3.1 -0.2 -1767.301787 37 144
iter: 59 17:24:23 +3.1 -0.2 -1293.913967 24 171
iter: 60 17:29:52 +3.1 -0.2 -1309.144771 13 134
iter: 61 17:35:28 +3.1 -0.2 -1846.287240 12 165
iter: 62 17:41:10 +3.0 -0.2 -614.114912 8 188
iter: 63 17:46:49 +3.0 -0.2 -254.867465 23 177
iter: 64 17:52:30 +3.0 -0.3 -40.452871 5 183
iter: 65 17:58:09 +3.1 -0.3 -247.741204 3 182
iter: 66 18:03:44 +3.2 -0.4 -488.043247 45 165
iter: 67 18:09:22 +3.3 -0.4 -1312.226795 12 176
iter: 68 18:14:49 +3.3 -0.3 -1600.650373 36 132
iter: 69 18:20:24 +3.2 -0.3 -1441.778179 5 158
iter: 70 18:26:01 +3.2 -0.3 -1091.400632 17 171
iter: 71 18:31:35 +3.1 -0.3 -1259.417291 15 154
iter: 72 18:37:13 +3.2 -0.3 -1815.671266 5 172
iter: 73 18:42:47 +3.2 -0.3 -1680.250148 6 152
iter: 74 18:48:29 +3.1 -0.3 -687.700911 13 187
iter: 75 18:53:58 +3.1 -0.3 -781.243980 5 134
iter: 76 18:59:38 +3.2 -0.3 -287.315654 19 177
iter: 77 19:05:18 +3.2 -0.3 37.526004 40 178
iter: 78 19:10:57 +3.2 -0.4 -71.141737 58 181
iter: 79 19:16:35 +3.3 -0.6 -553.159247 27 171
iter: 80 19:22:00 +3.2 -0.6 -777.714248 12 117
iter: 81 19:27:35 +3.2 -0.6 -805.189118 11 157
iter: 82 19:33:06 +3.2 -0.6 -866.221799 8 142
iter: 83 19:38:33 +3.2 -0.6 -909.555780 6 122
iter: 84 19:43:50 +3.2 -0.5 -955.767796 6 82
iter: 85 19:49:20 +3.2 -0.5 -985.672535 6 134
iter: 86 19:54:54 +3.2 -0.5 -846.863891 6 157
iter: 87 20:00:14 +3.2 -0.5 -861.710315 3 93
iter: 88 20:05:30 +3.2 -0.5 -845.798964 4 78
iter: 89 20:11:00 +3.2 -0.5 -786.940181 3 137
iter: 90 20:16:37 +3.2 -0.5 -641.695296 6 164
iter: 91 20:22:16 +3.2 -0.5 -517.858959 7 176
iter: 92 20:27:55 +3.3 -0.5 -590.770581 4 177
iter: 93 20:33:37 +3.4 -0.6 -1207.674805 70 188
iter: 94 20:39:16 +3.5 -0.6 -2307.667111 97 187
iter: 95 20:44:52 +3.5 -0.8 -1731.579193 10 174
iter: 96 20:50:23 +3.5 -0.6 -2156.742513 8 143
iter: 97 20:55:54 +3.4 -0.5 -2188.063889 15 141
iter: 98 21:01:28 +3.5 -0.5 -2549.605286 7 156
iter: 99 21:06:49 +3.4 -0.4 -2620.900033 3 100
iter: 100 21:12:29 +3.4 -0.4 -2003.308202 10 179
iter: 101 21:18:05 +3.4 -0.4 -2441.255496 8 163
iter: 102 21:23:34 +3.5 -0.4 -2517.396918 13 134
iter: 103 21:29:04 +3.5 -0.4 -2627.324143 12 137
iter: 104 21:34:41 +3.5 -0.4 -2287.544443 6 166
iter: 105 21:40:17 +3.5 -0.4 -1986.065262 8 166
iter: 106 21:45:58 +3.4 -0.4 -1279.500269 14 182
iter: 107 21:51:38 +3.5 -0.4 -829.165989 38 178
iter: 108 21:57:24 +3.6 -0.5 -1602.385126 11 206
iter: 109 22:03:06 +3.3 -0.7 -644.663688 46 187
iter: 110 22:08:41 +3.3 -0.8 -1193.314368 14 161
iter: 111 22:14:09 +3.3 -0.7 -1570.714071 6 126
iter: 112 22:19:30 +3.3 -0.6 -1803.716751 3 100
iter: 113 22:24:57 +3.3 -0.6 -2049.451257 9 125
iter: 114 22:30:35 +3.3 -0.5 -1737.030260 3 171
iter: 115 22:36:03 +3.3 -0.5 -1755.809570 4 129
iter: 116 22:41:27 +3.4 -0.5 -1783.991369 5 114
iter: 117 22:46:56 +3.4 -0.5 -1764.055297 5 134
iter: 118 22:52:34 +3.4 -0.5 -1461.833166 14 172
iter: 119 22:58:15 +3.4 -0.6 -1177.300913 43 182
iter: 120 23:03:51 +3.4 -0.6 -1171.693811 20 167
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