[gpaw-users] convergence issues oxides
Monica Garcia Mota
monicag2 at stanford.edu
Sun Dec 25 17:27:38 CET 2011
Dear GPAW users,
I am trying to converge spin polarized calculations for oxides but the SCF fails to converge in most of the cases.
I have tried the suggestions listed in the GPAW documentation, specially playing with initial magnetic moments and with mixing parameters. Unfortunately, nothing helps to solve the convergence issues.
One the calculations is an oxygen atom adsorbed on Co3O4(001) surface.
These are the parameters used for the calculator
p = PoissonSolver()
mixer=MixerSum(0.05, 5, weight=100.0)
calc = GPAW(
h=0.18,
kpts=(3, 3, 1),
xc = 'RPBE',
eigensolver='cg',
mixer=mixer,
occupations=FermiDirac(0.10),
maxiter=180,
spinpol=True,
poissonsolver=DipoleCorrectionPoissonSolver(p,2))
Convergence Criteria:
iter: 1 21:05:57 +0.8 -412.15579 3 112 +18.9067
iter: 2 21:18:00 -1.2 -414.89851 2 +18.9255
iter: 3 21:36:47 -2.3 -415.77571 2 +18.9271
iter: 4 21:52:14 -2.2 -1.0 -405.08209 3 68 +30.8926
iter: 5 22:06:01 -1.7 -1.1 -545.39393 5 58 +7.8315
iter: 6 22:20:15 -1.7 -1.0 -398.51539 10 105 +4.8696
iter: 7 22:34:40 -1.8 -1.2 -404.89895 8 72 +12.8912
iter: 8 22:49:28 -2.1 -1.2 -384.40070 4 96 +12.5838
iter: 9 23:07:15 -2.6 -1.4 -392.18051 6 89 +12.0381
iter: 10 23:20:52 -2.3 -1.3 -382.28936 4 73 +11.9194
iter: 11 23:34:05 -2.5 -1.4 -382.27407 3 88 +11.7761
iter: 12 23:48:12 -2.8 -1.5 -388.40949 5 87 +15.7232
iter: 13 00:01:07 -2.1 -1.4 -386.69261 10 93 +10.6513
iter: 14 00:14:17 -2.5 -1.6 -385.32001 2 92 +13.8186
iter: 15 00:27:40 -2.2 -1.6 -388.07456 4 87 +8.4996
iter: 16 00:42:03 -2.6 -1.6 -385.38859 5 86 +8.4281
iter: 17 00:55:30 -2.5 -1.7 -385.77968 5 90 +11.5292
iter: 18 01:09:18 -3.0 -1.7 -385.10106 2 91 +11.0917
iter: 19 01:23:51 -3.6 -1.8 -385.32951 3 89 +10.6944
iter: 20 01:39:24 -3.5 -1.8 -386.12687 3 89 +8.9473
iter: 21 01:55:10 -3.1 -1.8 -389.47061 3 89 +3.6117
iter: 22 02:08:05 -2.7 -1.7 -385.07253 3 79 +3.0955
iter: 23 02:21:20 -3.1 -1.9 -384.69207 3 87 +6.4811
iter: 24 02:34:52 -3.3 -2.0 -385.24754 3 88 +7.6241
iter: 25 02:50:57 -3.7 -2.0 -385.26475 3 88 +7.0205
iter: 26 03:07:41 -3.7 -2.0 -385.66489 2 87 +3.0610
iter: 27 03:21:46 -3.2 -2.0 -389.62171 4 85 +0.9680
iter: 28 03:34:30 -3.1 -1.8 -386.12423 4 81 +1.0143
iter: 29 03:48:47 -3.5 -2.0 -385.38057 2 85 +5.8926
iter: 30 04:02:11 -2.8 -2.0 -385.85517 3 89 +4.5831
iter: 31 04:15:21 -3.2 -2.1 -385.58585 3 84 +3.0330
iter: 32 04:28:26 -3.7 -2.3 -385.91024 3 87 +1.3142
iter: 33 04:43:05 -3.9 -2.2 -385.85257 2 86 +2.4404
iter: 34 04:57:37 -4.0 -2.2 -385.66139 3 86 +3.5700
iter: 35 05:09:57 -4.0 -2.2 -385.67805 3 87 +3.9093
iter: 36 05:24:19 -4.0 -2.3 -386.09941 3 87 +2.0787
iter: 37 05:37:53 -3.7 -2.3 -386.00383 3 85 +1.3486
iter: 38 05:53:08 -4.0 -2.3 -386.39601 3 87 +0.5122
iter: 39 06:06:55 -4.3 -2.3 -386.27124 3 86 +0.0745
iter: 40 06:21:55 -4.0 -2.3 -386.87299 3 87 +0.5788
iter: 41 06:36:27 -3.3 -2.1 -387.60792 3 84 +6.4104
iter: 42 06:49:09 -2.7 -1.9 -386.38840 4 90 +3.4684
iter: 43 07:01:22 -3.2 -2.3 -386.04822 2 87 +2.8532
iter: 44 07:15:12 -4.2 -2.4 -386.09195 3 86 +2.2431
iter: 45 07:30:59 -4.4 -2.5 -386.18305 3 86 +1.5041
iter: 46 07:46:12 -4.2 -2.5 -386.24793 3 87 +0.4291
iter: 47 08:00:42 -4.3 -2.5 -386.48612 3 86 +0.3694
iter: 48 08:14:57 -4.1 -2.3 -386.39305 2 88 -0.1998
iter: 49 08:26:40 -4.1 -2.4 -386.35993 3 86 -0.2232
iter: 50 08:41:13 -4.5 -2.4 -386.61815 3 86 -0.2249
iter: 51 08:56:46 -4.1 -2.3 -386.60128 3 86 -0.4814
iter: 52 09:10:02 -3.7 -2.3 -387.17938 3 87 +1.4696
iter: 53 09:24:09 -3.2 -2.1 -389.07504 3 85 +4.4734
iter: 54 09:37:12 -2.8 -1.8 -386.03719 4 91 +2.5933
iter: 55 09:48:21 -3.3 -2.4 -386.33233 3 86 +0.7041
iter: 56 10:02:52 -4.1 -2.5 -386.46749 3 86 -0.1252
iter: 57 10:17:04 -4.4 -2.4 -386.53925 3 86 -0.5424
iter: 58 10:32:46 -4.8 -2.4 -386.62660 3 86 -0.7501
iter: 59 10:47:49 -4.4 -2.4 -386.74976 2 86 -0.5536
iter: 60 11:01:48 -3.7 -2.2 -386.53254 3 88 -0.2473
iter: 61 11:15:21 -4.0 -2.4 -386.59474 2 87 +0.2267
iter: 62 11:29:28 -3.9 -2.4 -386.63889 3 87 +0.6455
iter: 63 11:43:19 -3.7 -2.4 -386.69679 3 86 +0.4081
iter: 64 11:57:11 -3.8 -2.4 -386.55470 3 87 +0.2749
iter: 65 12:09:57 -4.4 -2.5 -386.59329 2 87 -0.7122
iter: 66 12:22:11 -4.6 -2.5 -386.63551 3 86 -0.8611
iter: 67 12:37:11 -5.4 -2.5 -386.62811 2 87 -0.9584
iter: 68 12:51:48 -4.8 -2.5 -386.69655 3 87 -1.1008
iter: 69 13:05:08 -4.4 -2.5 -386.71227 3 86 -1.2879
iter: 70 13:19:11 -4.3 -2.5 -387.44246 3 87 -0.0521
iter: 71 13:32:33 -3.6 -2.1 -386.64776 2 89 -0.7978
iter: 72 13:44:36 -3.6 -2.5 -386.82121 2 86 -0.4918
iter: 73 13:59:04 -4.1 -2.4 -386.87175 2 86 -1.3233
iter: 74 14:14:09 -4.7 -2.4 -386.92243 3 86 -1.7228
iter: 75 14:28:34 -4.7 -2.4 -386.88163 3 86 -1.3311
iter: 76 14:43:06 -4.0 -2.4 -388.29090 3 86 +0.8665
iter: 77 14:56:16 -3.2 -1.9 -386.63091 2 90 -0.4516
iter: 78 15:07:41 -3.5 -2.5 -386.82234 3 86 -1.1222
iter: 79 15:22:12 -4.3 -2.5 -386.94937 3 86 -1.8089
iter: 80 15:37:26 -4.8 -2.4 -387.07385 3 86 -2.3407
iter: 81 15:52:01 -4.8 -2.4 -387.04163 3 86 -2.3219
iter: 82 16:06:55 -4.8 -2.4 -387.03830 3 86 -1.9251
iter: 83 16:20:15 -4.1 -2.4 -386.95442 3 88 -2.5346
iter: 84 16:32:41 -4.3 -2.5 -386.98947 3 86 -2.0633
iter: 85 16:46:15 -3.9 -2.4 -387.06997 3 86 -0.4980
iter: 86 16:59:01 -3.6 -2.4 -386.94441 3 88 -1.0915
iter: 87 17:12:54 -4.2 -2.6 -386.98158 3 87 -1.7153
iter: 88 17:26:16 -4.6 -2.6 -387.01926 2 86 -2.0380
iter: 89 17:41:04 -4.9 -2.6 -387.08347 3 87 -2.7291
iter: 90 17:54:02 -4.8 -2.5 -387.08954 2 86 -2.6663
iter: 91 18:08:16 -5.1 -2.6 -387.11956 3 87 -2.8966
iter: 92 18:23:28 -4.9 -2.5 -387.13521 2 87 -3.2360
iter: 93 18:36:02 -4.7 -2.5 -387.21655 3 86 -3.2253
iter: 94 18:50:58 -4.6 -2.4 -387.34437 2 86 -2.8082
iter: 95 19:04:50 -3.9 -2.3 -387.19091 3 88 -3.0073
iter: 96 19:17:41 -4.0 -2.6 -387.38319 3 86 -2.4719
iter: 97 19:32:08 -4.2 -2.5 -387.34047 3 87 -2.8436
iter: 98 19:46:43 -4.8 -2.6 -387.39270 2 87 -3.3716
iter: 99 20:01:44 -4.8 -2.6 -387.34310 2 87 -2.9814
iter: 100 20:13:26 -4.5 -2.6 -387.41077 3 87 -3.5709
iter: 101 20:26:22 -5.0 -2.7 -387.44504 3 87 -3.4402
iter: 102 20:39:10 -4.6 -2.7 -387.64532 2 87 -3.8268
iter: 103 20:51:43 -4.4 -2.6 -387.51613 2 87 -3.6762
iter: 104 21:03:31 -5.0 -2.7 -387.54301 2 87 -3.7342
iter: 105 21:16:01 -4.1 -2.7 -387.86687 2 87 -5.0638
iter: 106 21:31:41 -4.0 -2.7 -388.27367 3 87 -6.1391
iter: 107 21:44:43 -4.2 -2.8 -388.23793 2 87 -6.0004
iter: 108 21:57:11 -4.0 -2.9 -388.40683 2 87 -6.6934
iter: 109 22:08:48 -4.4 -3.0 -388.38514 2 87 -6.6476
iter: 110 22:23:42 -5.4 -3.1 -388.36850 2 87 -6.6317
iter: 111 22:37:06 -5.5 -3.1 -388.39089 2 87 -6.6596
iter: 112 22:50:02 -5.8 -3.1 -388.38463 2 87 -6.6597
iter: 113 23:01:49 -5.2 -3.1 -388.42354 2 87 -6.7322
iter: 114 23:16:46 -5.5 -3.1 -388.44094 3 87 -6.8405
iter: 115 23:28:39 -5.4 -3.1 -388.41845 2 87 -6.7703
iter: 116 23:40:17 -5.6 -3.2 -388.42832 2 87 -6.7989
iter: 117 23:53:47 -5.8 -3.2 -388.45256 2 87 -6.9023
iter: 118 00:08:37 -5.7 -3.2 -388.48027 3 87 -6.9703
iter: 119 00:21:24 -5.1 -3.1 -388.52383 2 87 -7.1725
iter: 120 00:36:49 -5.8 -3.2 -388.53603 2 87 -7.2362
iter: 121 00:48:28 -5.3 -3.3 -388.51165 2 87 -7.1469
iter: 122 01:00:02 -5.9 -3.2 -388.51219 2 87 -7.1588
iter: 123 01:11:03 -5.3 -3.2 -388.54448 2 87 -7.2845
iter: 124 01:24:51 -5.1 -3.2 -388.58774 2 87 -7.5164
iter: 125 01:38:22 -5.5 -3.3 -388.59147 2 87 -7.5289
iter: 126 01:53:02 -5.8 -3.2 -388.59952 2 87 -7.5933
iter: 127 02:04:29 -5.4 -3.3 -388.58404 2 87 -7.5291
iter: 128 02:16:05 -5.1 -3.4 -388.60573 2 87 -7.6768
iter: 129 02:27:47 -5.4 -3.4 -388.59560 2 87 -7.6186
iter: 130 02:39:38 -5.2 -3.4 -388.61521 2 87 -7.7066
iter: 131 02:55:27 -5.7 -3.4 -388.63135 3 87 -7.8201
iter: 132 03:06:52 -5.2 -3.2 -388.61627 2 87 -7.8168
iter: 133 03:18:46 -4.7 -3.4 -388.63960 2 87 -8.0639
iter: 134 03:34:40 -5.7 -3.6 -388.64568 2 87 -8.1604
iter: 135 03:46:28 -5.8 -3.6 -388.64505 2 87 -8.1193
iter: 136 03:58:57 -5.3 -3.6 -388.64965 2 87 -8.2198
iter: 137 04:11:13 -5.7 -3.6 -388.64957 2 87 -8.2011
iter: 138 04:25:24 -6.4 -3.5 -388.64915 2 86 -8.1996
iter: 139 04:37:43 -6.1 -3.6 -388.65104 2 87 -8.2695
iter: 140 04:53:20 -6.9 -3.6 -388.65208 2 87 -8.2909
iter: 141 05:08:37 -7.1 -3.6 -388.65255 2 87 -8.2805
iter: 142 05:24:10 -7.1 -3.6 -388.65308 2 87 -8.3033
iter: 143 05:35:59 -6.0 -3.7 -388.65577 2 87 -8.3856
iter: 144 05:47:43 -6.1 -3.7 -388.65782 2 87 -8.3872
iter: 145 06:02:25 -6.1 -3.6 -388.65993 2 87 -8.4564
iter: 146 06:14:06 -6.2 -3.9 -388.65924 2 87 -8.4188
iter: 147 06:26:01 -6.3 -3.7 -388.66091 2 87 -8.4411
iter: 148 06:42:10 -7.0 -3.8 -388.66199 2 87 -8.4779
iter: 149 07:02:01 -7.7 -3.9 -388.66239 2 87 -8.4933
iter: 150 07:16:02 -7.1 -3.9 -388.66287 1 87 -8.5287
iter: 151 07:28:31 -6.8 -3.9 -388.66236 2 86 -8.5292
iter: 152 07:40:55 -6.5 -3.9 -388.66072 2 87 -8.4858
iter: 153 07:51:39 -6.8 -3.9 -388.66107 1 87 -8.4954
iter: 154 08:03:07 -6.3 -3.9 -388.66335 2 87 -8.5255
iter: 155 08:14:46 -6.7 -4.0 -388.66334 2 87 -8.5333
iter: 156 08:28:14 -6.5 -3.9 -388.66480 2 87 -8.5764
iter: 157 08:40:32 -6.6 -3.8 -388.66489 2 86 -8.5471
iter: 158 08:53:13 -7.0 -3.9 -388.66527 2 87 -8.5585
iter: 159 09:07:37 -7.7 -3.9 -388.66529 2 87 -8.5549
iter: 160 09:20:24 -7.0 -3.9 -388.66591 2 87 -8.5805
iter: 161 09:32:21 -6.9 -3.9 -388.66552 2 87 -8.5551
iter: 162 09:46:33 -6.9 -3.9 -388.66579 2 87 -8.5713
iter: 163 10:00:20 -6.6 -3.8 -388.66618 2 86 -8.5721
iter: 164 10:11:40 -6.7 -4.0 -388.66645 2 87 -8.5781
iter: 165 10:25:57 -7.3 -4.0 -388.66633 2 87 -8.5810
iter: 166 10:38:23 -7.0 -4.1 -388.66682 2 87 -8.5842
iter: 167 10:49:55 -6.9 -4.0 -388.66651 2 87 -8.5830
iter: 168 11:01:23 -6.4 -4.1 -388.66700 2 87 -8.5813
iter: 169 11:12:45 -6.8 -4.1 -388.66710 2 86 -8.5899
iter: 170 11:25:29 -7.3 -4.2 -388.66718 2 87 -8.5994
iter: 171 11:38:56 -7.1 -4.3 -388.66752 2 87 -8.6028
iter: 172 11:54:14 -7.5 -4.3 -388.66763 2 87 -8.6038
iter: 173 12:05:59 -7.4 -4.2 -388.66753 2 87 -8.6044
iter: 174 12:20:18 -7.6 -4.3 -388.66728 2 87 -8.6024
iter: 175 12:33:31 -7.1 -4.1 -388.66753 2 86 -8.6009
iter: 176 12:44:35 -7.4 -4.3 -388.66773 2 87 -8.6107
iter: 177 12:57:34 -7.3 -4.3 -388.66806 2 87 -8.6217
iter: 178 13:13:04 -7.7 -4.3 -388.66822 2 87 -8.6237
iter: 179 13:24:25 -6.9 -4.2 -388.66790 2 87 -8.6155
iter: 180 13:39:58 -7.6 -4.3 -388.66747 2 87 -8.6139
gpaw.KohnShamConvergenceError: Did not converge!
I have also tried to converge the geometry of the same system but performing in first place a non spin polarized calculation.
In this case, the first ionic step converges after 130 interactions (It took almost 24h running on 32 CPUs).
Convergence Criteria:
iter: 1 11:53:55 +0.5 -401.49173 2 112
iter: 2 12:02:31 -1.2 -404.13792 2
iter: 3 12:16:23 -2.3 -404.98226 2
iter: 4 12:29:50 -2.3 -1.1 -452.20549 6 68
iter: 5 12:39:30 -2.4 -1.0 -396.41631 6 87
iter: 6 12:49:39 -2.0 -1.1 -402.49196 5 80
iter: 7 13:00:23 -2.2 -1.2 -397.33731 4 74
iter: 8 13:10:23 -2.5 -1.3 -389.39388 4 92
iter: 9 13:20:58 -2.7 -1.4 -386.93514 4 90
iter: 10 13:31:31 -2.5 -1.4 -437.53281 7 89
iter: 11 13:41:14 -2.3 -1.1 -384.86658 3 77
iter: 12 13:52:48 -2.9 -1.4 -385.02532 4 88
iter: 13 14:02:54 -3.0 -1.4 -384.26966 5 90
iter: 14 14:14:15 -3.3 -1.4 -383.80769 4 85
iter: 15 14:24:01 -3.0 -1.5 -384.32591 3 89
iter: 16 14:34:05 -2.4 -1.5 -400.37065 11 88
iter: 17 14:43:01 -2.1 -1.4 -384.33043 10 77
iter: 18 14:52:57 -3.0 -1.5 -383.98406 5 89
iter: 19 15:03:40 -3.3 -1.6 -387.49996 4 90
iter: 20 15:13:19 -3.2 -1.6 -384.05321 3 92
iter: 21 15:22:48 -3.3 -1.6 -384.33716 3 86
iter: 22 15:32:52 -2.9 -1.7 -388.63727 6 90
iter: 23 15:42:25 -2.4 -1.6 -383.54855 5 85
iter: 24 15:52:18 -3.5 -1.7 -383.26005 2 88
iter: 25 16:02:20 -3.8 -1.8 -382.85249 3 89
iter: 26 16:12:32 -3.7 -1.8 -383.96824 3 87
iter: 27 16:22:31 -3.6 -1.8 -383.39559 3 89
iter: 28 16:33:00 -3.2 -1.8 -391.21544 4 86
iter: 29 16:42:14 -2.8 -1.5 -383.64863 5 77
iter: 30 16:51:51 -3.7 -1.9 -382.82633 3 89
iter: 31 17:02:27 -3.9 -2.0 -382.88472 2 87
iter: 32 17:12:03 -4.2 -2.0 -382.46906 2 88
iter: 33 17:22:35 -4.6 -2.1 -382.49241 3 86
iter: 34 17:33:26 -3.7 -2.1 -383.39515 3 87
iter: 35 17:43:08 -3.3 -1.9 -382.41116 3 84
iter: 36 17:53:10 -4.0 -2.1 -382.24963 3 85
iter: 37 18:03:57 -4.4 -2.2 -382.27782 3 86
iter: 38 18:14:08 -4.4 -2.2 -382.07065 3 87
iter: 39 18:23:23 -4.6 -2.3 -382.00718 3 85
iter: 40 18:33:41 -4.3 -2.4 -381.85837 3 86
iter: 41 18:42:05 -4.4 -2.4 -381.88572 2 85
iter: 42 18:50:37 -4.8 -2.5 -381.88115 3 85
iter: 43 19:01:28 -4.6 -2.5 -381.83757 3 85
iter: 44 19:11:44 -4.4 -2.5 -381.94834 3 86
iter: 45 19:20:39 -4.8 -2.4 -381.85895 3 86
iter: 46 19:31:48 -5.5 -2.5 -381.83853 3 85
iter: 47 19:41:55 -5.1 -2.6 -381.83655 3 85
iter: 48 19:51:09 -5.0 -2.6 -381.81200 2 86
iter: 49 20:00:53 -5.5 -2.6 -381.81353 2 85
iter: 50 20:11:03 -5.2 -2.7 -381.84787 3 86
iter: 51 20:20:34 -5.3 -2.5 -381.81959 2 85
iter: 52 20:30:01 -5.5 -2.7 -381.80532 2 86
iter: 53 20:39:42 -5.6 -2.8 -381.81287 2 86
iter: 54 20:49:34 -5.1 -2.7 -381.85278 2 86
iter: 55 20:59:12 -5.1 -2.7 -381.81662 2 86
iter: 56 21:08:31 -5.8 -2.7 -381.80444 2 86
iter: 57 21:18:15 -5.8 -2.8 -381.81229 2 86
iter: 58 21:27:18 -5.7 -2.8 -381.80687 2 86
iter: 59 21:38:50 -6.6 -2.8 -381.80909 2 86
iter: 60 21:49:15 -5.9 -2.8 -381.80790 2 86
iter: 61 21:58:51 -5.2 -2.8 -381.83169 2 86
iter: 62 22:08:11 -5.2 -2.8 -381.81354 2 86
iter: 63 22:17:52 -5.6 -2.9 -381.81136 2 86
iter: 64 22:27:00 -5.8 -2.7 -381.80416 2 86
iter: 65 22:36:35 -5.8 -2.8 -381.80332 2 86
iter: 66 22:45:54 -6.3 -2.9 -381.80329 2 86
iter: 67 22:56:09 -6.0 -2.9 -381.81283 2 86
iter: 68 23:05:24 -5.7 -2.8 -381.80365 2 86
iter: 69 23:15:31 -5.9 -2.9 -381.81251 2 86
iter: 70 23:25:33 -5.5 -2.8 -381.81965 2 86
iter: 71 23:35:43 -5.2 -2.9 -381.81423 2 86
iter: 72 23:45:12 -5.3 -2.9 -381.82415 2 86
iter: 73 23:54:38 -5.3 -2.9 -381.80435 2 86
iter: 74 00:04:04 -5.5 -2.8 -381.80692 2 86
iter: 75 00:13:30 -6.1 -3.0 -381.80594 2 86
iter: 76 00:23:09 -5.9 -3.0 -381.81008 2 86
iter: 77 00:32:47 -5.7 -3.0 -381.80298 2 86
iter: 78 00:42:07 -6.2 -3.0 -381.80246 2 86
iter: 79 00:51:53 -6.1 -3.0 -381.81368 2 86
iter: 80 01:00:58 -5.9 -3.1 -381.80082 2 86
iter: 81 01:11:04 -6.3 -3.1 -381.80731 2 86
iter: 82 01:20:33 -6.1 -3.0 -381.80307 2 86
iter: 83 01:29:57 -6.0 -3.0 -381.81113 2 86
iter: 84 01:39:35 -5.7 -3.1 -381.80445 2 86
iter: 85 01:49:45 -6.0 -3.1 -381.80334 2 86
iter: 86 01:59:33 -5.7 -3.0 -381.81704 3 86
iter: 87 02:09:20 -5.6 -3.0 -381.80543 2 86
iter: 88 02:19:15 -5.8 -3.1 -381.80909 2 86
iter: 89 02:28:23 -6.2 -3.1 -381.80571 2 86
iter: 90 02:37:34 -6.1 -3.1 -381.80372 2 86
iter: 91 02:47:13 -6.5 -3.2 -381.80294 2 86
iter: 92 02:57:32 -6.7 -3.2 -381.81011 2 86
iter: 93 03:06:53 -6.2 -3.2 -381.80131 2 86
iter: 94 03:17:10 -6.3 -3.2 -381.80241 2 86
iter: 95 03:27:15 -5.8 -3.1 -381.80713 2 86
iter: 96 03:37:08 -5.7 -3.1 -381.80819 2 86
iter: 97 03:46:40 -5.7 -3.1 -381.81400 2 86
iter: 98 03:56:33 -5.6 -3.0 -381.83192 2 86
iter: 99 04:06:01 -5.6 -3.0 -381.80209 2 86
iter: 100 04:15:42 -7.1 -3.4 -381.80297 2 86
iter: 101 04:26:51 -7.4 -3.5 -381.80246 2 86
iter: 102 04:36:49 -7.3 -3.5 -381.80333 2 86
iter: 103 04:47:30 -6.7 -3.6 -381.80522 2 86
iter: 104 04:57:32 -6.7 -3.2 -381.80286 2 86
iter: 105 05:07:27 -6.1 -3.8 -381.81816 2 86
iter: 106 05:16:44 -6.0 -3.3 -381.80398 2 86
iter: 107 05:26:54 -7.0 -3.7 -381.80468 2 86
iter: 108 05:36:54 -7.3 -3.9 -381.80405 2 86
iter: 109 05:48:08 -8.3 -4.0 -381.80431 2 86
iter: 110 05:59:26 -8.7 -4.1 -381.80453 2 86
iter: 111 06:09:28 -7.5 -4.2 -381.80552 2 86
iter: 112 06:19:06 -7.3 -4.0 -381.80406 2 86
iter: 113 06:28:25 -7.8 -4.0 -381.80385 2 86
iter: 114 06:38:23 -8.3 -4.1 -381.80481 2 86
iter: 115 06:47:45 -8.5 -4.1 -381.80455 2 86
iter: 116 06:57:28 -8.5 -4.2 -381.80465 2 86
iter: 117 07:07:12 -7.9 -4.2 -381.80487 2 86
iter: 118 07:16:36 -8.0 -4.1 -381.80465 2 86
iter: 119 07:26:33 -8.6 -4.2 -381.80468 2 86
iter: 120 07:36:41 -8.3 -4.2 -381.80396 2 86
iter: 121 07:45:58 -8.4 -4.1 -381.80435 2 86
iter: 122 07:55:44 -8.0 -4.2 -381.80516 2 86
iter: 123 08:05:06 -7.8 -4.0 -381.80462 2 86
iter: 124 08:14:26 -8.5 -4.2 -381.80453 2 86
iter: 125 08:24:27 -8.2 -4.3 -381.80440 2 86
iter: 126 08:33:26 -8.6 -4.2 -381.80450 2 86
iter: 127 08:43:06 -8.7 -4.3 -381.80495 2 86
iter: 128 08:53:05 -8.1 -4.3 -381.80412 2 86
iter: 129 09:02:55 -8.1 -4.2 -381.80510 2 86
iter: 130 09:12:09 -8.1 -3.9 -381.80441 2 86
iter: 131 09:21:45 -9.1 -4.2 -381.80456 2 86
Please, I would appreciate any advice on how to improve convergence in my systems. I have found
similar convergence issues in other oxides as MnxOy or Ti2O3.
Thanks in advance,
Monica
More information about the gpaw-users
mailing list