[gpaw-users] Cu2O dipole corrections - convergence problems
Isabela Man
isabelac.man at gmail.com
Fri Feb 17 14:52:02 CET 2012
Dear all,
I am trying to do some calculations on different Cu2O surfaces (100, 110,
111 surfaces and for each different surface terminations).
For all cases I encounter the same problem. When I do not apply dipole
corrections , everything is fine and I get the convergence. When I apply
it, depending on surface after none, one or two steps the energy become
positive.
mixer=Mixer(0.1, 5, weight=100.0)
calc = GPAW(h=0.2,
xc='RPBE',
txt=outid,
kpts=(2,2,1),
#eigensolver='cg',
width=0.10,
#verbose=True,
mixer=mixer,
nbands = -30,
spinpol = False,
usesymm = False)
poissonsolver = PoissonSolver()
correction = DipoleCorrection(poissonsolver, 2) # 2 == z-axis
calc = GPAW(poissonsolver=correction)
calc.attach(calc.write,1,gpwdat)
slab.set_calculator(calc)
I have attached also a part of the output file and the corresponding
structure.
I haven't tried yet to run first in the LCAO mode and than to continue this
way.
Thank you
Isabela Man
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1st step: approximatelly good one
Gamma Point Calculation
Total number of cores used: 16
Domain Decomposition: 2 x 2 x 4
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
-
Symmetries present: 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: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 1e-09
Number of Bands in Calculation: 424
Bands to Converge: Occupied States Only
1347,3 34%
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:03:27 +0.3 -295.09647 0 208
iter: 2 00:03:43 -1.3 -308.95382 0
iter: 3 00:03:59 -1.9 -313.92710 0
iter: 4 00:04:23 -1.1 -1.3 -281.56646 0 86
iter: 5 00:04:50 -1.2 -1.4 -408.58314 0 120
iter: 6 00:05:16 -1.1 -1.0 -277.79094 0 106
iter: 7 00:05:44 -1.8 -1.5 -275.99856 0 131
iter: 8 00:06:06 -2.4 -1.6 -275.78940 0 67
iter: 9 00:06:30 -1.5 -1.6 -288.36729 0 85
iter: 10 00:06:54 -2.4 -1.4 -268.22952 0 85
iter: 11 00:07:19 -2.8 -1.8 -267.23842 0 87
iter: 12 00:07:44 -2.8 -2.0 -266.83552 0 93
iter: 13 00:08:07 -3.3 -2.1 -267.15375 0 77
iter: 14 00:08:32 -3.2 -2.1 -269.71521 0 90
iter: 15 00:08:56 -3.4 -1.8 -267.57050 0 72
iter: 16 00:09:17 -3.4 -2.1 -266.72915 0 42
iter: 17 00:09:37 -4.5 -2.7 -266.81804 0 30
iter: 18 00:09:57 -4.3 -2.4 -267.03768 0 43
iter: 19 00:10:19 -4.7 -2.3 -266.89059 0 49
iter: 20 00:10:39 -4.7 -2.4 -266.73324 0 29
iter: 21 00:10:58 -5.4 -3.0 -266.72924 0 27
iter: 22 00:11:18 -5.4 -3.4 -266.72902 0 27
iter: 23 00:11:38 -5.8 -3.2 -266.72912 0 27
iter: 24 00:11:57 -6.0 -3.6 -266.73011 0 25
iter: 25 00:12:16 -6.1 -3.5 -266.73031 0 25
iter: 26 00:12:36 -6.3 -3.7 -266.73054 0 25
iter: 27 00:12:55 -6.4 -3.8 -266.73070 0 25
iter: 28 00:13:15 -6.6 -3.7 -266.73069 0 25
iter: 29 00:13:34 -6.7 -3.9 -266.73072 0 25
iter: 30 00:13:54 -6.8 -3.9 -266.73065 0 25
iter: 31 00:14:13 -7.0 -4.1 -266.73069 0 25
iter: 32 00:14:33 -7.1 -4.1 -266.73082 0 25
iter: 33 00:14:52 -7.2 -4.0 -266.73091 0 25
iter: 34 00:15:12 -7.3 -4.2 -266.73098 0 25
iter: 35 00:15:31 -7.4 -4.4 -266.73105 0 25
iter: 36 00:15:50 -7.6 -4.5 -266.73109 0 25
iter: 37 00:16:10 -7.7 -4.3 -266.73107 0 25
iter: 38 00:16:30 -7.8 -4.4 -266.73110 0 25
iter: 39 00:16:49 -7.9 -4.6 -266.73111 0 25
iter: 40 00:17:08 -8.0 -4.7 -266.73109 0 25
iter: 41 00:17:28 -8.1 -4.8 -266.73109 0 25
iter: 42 00:17:47 -8.2 -4.4 -266.73103 0 25
iter: 43 00:18:06 -8.3 -4.8 -266.73102 0 25
iter: 43 00:18:06 -8.3 -4.8 -266.73102 0 25
iter: 44 00:18:26 -8.4 -4.9 -266.73101 0 25
iter: 45 00:18:45 -8.5 -4.9 -266.73101 0 25
iter: 46 00:19:04 -8.6 -4.6 -266.73101 0 25
iter: 47 00:19:24 -8.7 -5.1 -266.73101 0 25
iter: 48 00:19:43 -8.8 -5.2 -266.73101 0 25
iter: 49 00:20:03 -8.9 -5.2 -266.73101 0 25
iter: 50 00:20:22 -9.0 -4.7 -266.73101 0 25
------------------------------------
Converged After 50 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -1830491.05907)
-------------------------
Kinetic: -226.32660
Potential: +111.49142
External: +0.00000
XC: -157.36513
Entropy (-ST): +0.00000
Local: +5.46930
-------------------------
Free Energy: -266.73101
2nd step: the nonconvergent one:
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:07:18 +0.2 -1699.10755 0 211
iter: 2 01:07:52 +1.6 -0.5 -1723.96915 0 202
iter: 3 01:08:23 +1.0 -0.5 1529.54077 0 175
iter: 4 01:08:53 +1.1 -0.8 2409.26870 0 158
iter: 5 01:09:20 +1.1 -0.8 3225.81878 0 125
iter: 6 01:09:52 +1.3 -0.9 4253.34627 0 177
iter: 7 01:10:24 +1.3 -0.8 5514.15952 0 185
iter: 8 01:10:52 +1.3 -1.1 5783.78779 0 132
iter: 9 01:11:20 +1.7 -1.1 5757.12129 0 143
iter: 10 01:11:49 +1.2 -1.1 5720.80026 0 141
iter: 11 01:12:12 +1.6 -1.1 5189.28508 0 86
iter: 12 01:12:34 +1.1 -1.0 5342.69883 0 70
iter: 13 01:13:00 +1.4 -0.9 4839.77503 0 113
iter: 14 01:13:27 +0.9 -0.9 5119.76004 0 126
iter: 15 01:13:56 +1.2 -1.0 4594.31941 0 153
iter: 16 01:14:24 +0.8 -1.0 4851.62145 0 134
iter: 17 01:14:50 +1.0 -1.0 4446.74945 0 120
iter: 18 01:15:19 +0.7 -0.9 4574.65163 0 148
iter: 19 01:15:41 +1.0 -0.9 4213.98381 0 62
iter: 20 01:16:08 +0.7 -0.9 4339.30046 0 133
iter: 21 01:16:41 +1.0 -0.8 4085.68704 0 183
iter: 22 01:17:08 +0.8 -0.8 4203.25507 0 129
iter: 23 01:17:36 +1.2 -0.9 3900.57622 0 137
iter: 24 01:17:57 +0.7 -0.9 4301.15558 0 52
iter: 25 01:18:24 +1.0 -0.9 3760.69916 0 125
iter: 26 01:18:57 +0.6 -0.8 3579.38359 0 183
iter: 27 01:19:19 +0.9 -0.8 3442.11563 0 65
iter: 28 01:19:53 +0.8 -0.8 3669.15152 0 200
iter: 29 01:20:26 +0.9 -0.8 3682.00754 0 184
iter: 30 01:20:59 +0.6 -0.9 3759.06318 0 188
iter: 31 01:21:24 +1.3 -0.9 3514.69286 0 98
iter: 32 01:21:56 +0.5 -0.9 3597.08529 0 184
iter: 33 01:22:29 +0.8 -0.8 3027.87895 0 184
iter: 34 01:23:01 +0.5 -0.7 3121.01737 0 181
iter: 35 01:23:33 +0.9 -0.8 2964.81539 0 174
iter: 36 01:24:03 +0.6 -0.8 2906.55141 0 148
iter: 37 01:24:36 +0.8 -0.8 2410.85417 0 202
iter: 38 01:25:10 +0.6 -0.6 2915.75604 0 196
iter: 39 01:25:41 +0.8 -0.8 3085.51529 0 162
iter: 40 01:26:08 +0.7 -0.9 3088.22147 0 122
iter: 41 01:26:39 +1.0 -0.9 2707.74301 0 165
iter: 42 01:27:03 +0.8 -0.8 2706.40469 0 83
iter: 43 01:27:35 +1.0 -0.8 2457.48835 0 184
iter: 44 01:28:04 +0.8 -0.8 2966.68635 0 140
iter: 45 01:28:31 +1.2 -0.9 2673.54259 0 121
iter: 46 01:28:56 +0.9 -0.8 2493.41160 0 95
iter: 47 01:29:21 +1.3 -0.8 2190.11843 0 105
iter: 48 01:29:53 +0.9 -0.9 1742.62610 0 175
iter: 49 01:30:25 +1.1 -0.8 1018.39866 0 178
iter: 50 01:30:57 +1.0 -0.9 1627.73681 0 177
iter: 51 01:31:26 +1.0 -0.9 1635.07900 0 148
iter: 52 01:31:52 +1.0 -1.0 2040.47674 0 100
iter: 53 01:32:21 +1.1 -1.0 1326.35692 0 149
iter: 54 01:32:52 +1.0 -0.9 1584.76314 0 168
iter: 55 01:33:24 +1.1 -0.9 1700.71067 0 179
iter: 56 01:33:59 +1.1 -0.9 501.23143 0 204
iter: 57 01:34:34 +1.1 -0.8 909.15079 0 216
iter: 58 01:35:05 +1.1 -0.8 1207.08002 0 169
iter: 59 01:35:36 +1.3 -0.8 1560.43312 0 168
iter: 60 01:36:06 +1.1 -0.9 394.78106 0 140
iter: 61 01:36:36 +1.3 -0.7 -1022.53618 0 170
iter: 62 01:37:11 +1.2 -0.8 -907.31391 0 207
iter: 63 01:37:41 +1.2 -0.8 -537.86392 0 169
iter: 64 01:38:10 +1.0 -1.0 -6.60791 0 151
iter: 65 01:38:37 +1.1 -1.0 -510.15884 0 122
iter: 66 01:39:08 +1.0 -0.9 138.84813 0 173
iter: 67 01:39:38 +1.1 -1.0 228.42010 0 160
iter: 68 01:40:09 +1.0 -1.0 -648.82812 0 167
iter: 69 01:40:41 +1.0 -0.9 223.84011 0 185
iter: 70 01:41:13 +1.2 -1.0 -519.28305 0 185
iter: 71 01:41:42 +1.1 -0.9 -472.30700 0 148
iter: 72 01:42:12 +1.1 -1.0 -62.75528 0 160
iter: 73 01:42:41 +1.0 -1.0 255.72458 0 155
iter: 74 01:43:09 +0.9 -1.1 21.60386 0 134
iter: 75 01:43:37 +1.0 -1.0 384.48362 0 136
iter: 76 01:44:03 +0.9 -1.1 582.80076 0 123
iter: 77 01:44:26 +1.0 -1.2 450.93165 0 80
iter: 78 01:44:54 +0.9 -1.2 676.05491 0 134
iter: 79 01:45:17 +1.1 -1.2 337.18270 0 81
iter: 80 01:45:43 +0.7 -1.2 491.74791 0 117
iter: 81 01:46:11 +0.8 -1.1 321.08131 0 136
iter: 82 01:46:41 +0.7 -1.1 253.16950 0 161
iter: 83 01:47:09 +0.9 -1.0 293.63973 0 146
iter: 84 01:47:34 +0.7 -1.1 436.27093 0 97
iter: 85 01:47:59 +0.7 -1.2 313.37449 0 106
iter: 86 01:48:28 +0.5 -1.2 379.21146 0 144
iter: 87 01:48:58 +0.6 -1.2 267.61193 0 160
iter: 88 01:49:26 +0.4 -1.2 245.35297 0 142
iter: 89 01:49:51 +0.5 -1.4 238.50423 0 109
iter: 90 01:50:14 +0.5 -1.4 242.01852 0 81
iter: 92 01:51:02 +0.5 -1.5 259.42057 0 95
iter: 93 01:51:24 +0.5 -1.6 306.37266 0 65
iter: 94 01:51:44 +0.4 -1.6 254.87331 0 53
iter: 95 01:52:05 +0.4 -1.4 240.44145 0 61
iter: 96 01:52:29 +0.4 -1.5 244.12894 0 86
iter: 97 01:52:50 +0.4 -1.5 202.96456 0 55
iter: 98 01:53:10 +0.3 -1.4 200.69263 0 50
iter: 99 01:53:33 +0.3 -1.5 199.17461 0 82
iter: 100 01:53:57 +0.3 -1.5 138.18497 0 98
iter: 101 01:54:23 +0.3 -1.3 226.69012 0 111
iter: 102 01:54:50 +0.3 -1.5 168.66909 0 131
iter: 103 01:55:13 +0.3 -1.5 186.06717 0 83
iter: 104 01:55:39 +0.3 -1.5 165.98376 0 112
iter: 105 01:56:01 +0.3 -1.4 209.40828 0 62
iter: 106 01:56:25 +0.3 -1.5 134.37146 0 94
iter: 107 01:56:45 +0.3 -1.5 82.89759 0 51
iter: 108 01:57:11 +0.3 -1.3 43.68306 0 111
iter: 109 01:57:37 +0.3 -1.5 83.28557 0 115
iter: 110 01:57:57 +0.3 -1.5 81.48861 0 45
iter: 111 01:58:21 +0.3 -1.5 84.55554 0 99
iter: 112 01:58:44 +0.3 -1.6 152.15795 0 80
iter: 113 01:59:06 +0.4 -1.6 101.44003 0 74
iter: 114 01:59:29 +0.3 -1.5 144.76996 0 77
iter: 115 01:59:52 +0.4 -1.5 112.97508 0 77
iter: 116 02:00:17 +0.4 -1.6 131.64190 0 106
iter: 117 02:00:43 +0.5 -1.5 85.61774 0 110
iter: 118 02:01:04 +0.3 -1.4 109.19716 0 63
iter: 119 02:01:25 +0.4 -1.6 81.63470 0 54
iter: 120 02:01:48 +0.2 -1.6 70.18741 0 81
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