[gpaw-users] convergence issues oxides
Lars Grabow
grabow at uh.edu
Sun Dec 25 19:29:29 CET 2011
Hi Monica,
have you tried the Davidson eigensolver (eigensolver='dav')? That one worked well for me for [4Fe-4S] cubane clusters that wouldn't converge with any standard settings either. For the mixer i used MixerSum(beta=0.05, nmaxold=5, weight=50). Also, I would increase maxiter a bit. It seems that your system is slowly converging and even though it's not very efficient, you may be able to get the first iteration done and the next ones might be faster.
Merry Christmas!
Lars
On Dec 25, 2011, at 5:27 PM, Monica Garcia Mota wrote:
> 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
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
-------------------------------------------------------------------------------------------------------------
Lars C. Grabow
Assistant Professor of Chemical and Biomolecular Engineering
University of Houston
S341 Engineering Building 1
Houston, TX 77204-4004
email: grabow at uh.edu web: http://www.chee.uh.edu/faculty/grabow
phone: (+1) 713-743-9899 fax: (+1) 713-743-4323
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