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naromero

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#1914495 ·published 2010-08-10 15:49 UTC
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  ___ ___ ___ _ _ _   |   |   |_  | | | |  | | | | | . | | | |  |__ |  _|___|_____|  0.7.6276M |___|_|             User: ???@ion-R40-1Date: Tue Aug 10 07:02:03 2010Arch: BGPPid:  100Dir:  /gpaw/lib/python2.6/site-packages/gpawase:   /gpaw/lib/python2.6/site-packages/ase  version:  3.5.0.1592numpy: /gpaw/lib/python2.6/site-packages/numpyunits: Angstrom and eVExtra parameters: {'blacs': 1}**NOTE**: please start using occupations=FermiDirac(width).Memory estimate---------------Calculator  451.54 MiB    Initial overhead  379.71 MiB    Density  17.83 MiB        Arrays  4.55 MiB        Localized functions  7.02 MiB        Mixer  1.40 MiB        Interpolator  4.86 MiB    Hamiltonian  32.88 MiB        Arrays  2.98 MiB        Restrictor  3.15 MiB        XC 3D grid  13.07 MiB        Poisson  13.15 MiB        vbar  0.54 MiB    Wavefunctions  21.11 MiB        Arrays psit_nG  11.21 MiB        Eigensolver  0.89 MiB        Projectors  1.22 MiB        Overlap op  7.48 MiB        Kinetic operator  0.31 MiBPositions:  0 Ag   15.6126   10.3674   19.7231  1 Ag   18.3721   10.3336   19.7315  2 Ag   21.1155   10.3298   19.7106  3 Ag   23.8869   10.3666   19.7482  4 Ag   14.1959   12.7301   19.7566  5 Ag   16.9632   12.7142   19.7298  6 Ag   19.7439   12.7492   19.7609  7 Ag   22.5474   12.7307   19.7621  8 Ag   25.2894   12.7261   19.7578  9 Ag   12.8205   15.0871   19.7753 10 Ag   15.5847   15.1109   19.7428 11 Ag   18.3859   15.1182   19.7405 12 Ag   21.1207   15.1139   19.7652 13 Ag   23.8976   15.1137   19.7583 14 Ag   26.6766   15.0827   19.7281 15 Ag   11.4463   17.4425   19.7369 16 Ag   14.2057   17.4572   19.7530 17 Ag   16.9917   17.4747   19.7306 18 Ag   19.7510   17.4718   19.7605 19 Ag   22.4983   17.4736   19.7683 20 Ag   25.2705   17.4474   19.7475 21 Ag   28.0578   17.4164   19.7374 22 Ag   10.0854   19.8319   19.7276 23 Ag   12.8070   19.8114   19.7745 24 Ag   15.6069   19.8247   19.7306 25 Ag   18.3869   19.8270   19.7419 26 Ag   21.1212   19.8262   19.7656 27 Ag   23.8902   19.8190   19.7640 28 Ag   26.6558   19.8088   19.7049 29 Ag   29.4407   19.8268   19.7677 30 Ag   11.4333   22.2148   19.7462 31 Ag   14.2170   22.1891   19.7745 32 Ag   16.9959   22.1684   19.7337 33 Ag   19.7466   22.1810   19.7556 34 Ag   22.4971   22.1718   19.7578 35 Ag   25.2424   22.1627   19.7527 36 Ag   28.1136   22.2402   19.7442 37 Ag   12.8156   24.5799   19.7278 38 Ag   15.5940   24.5359   19.7638 39 Ag   18.3751   24.5405   19.7489 40 Ag   21.1209   24.5344   19.7521 41 Ag   23.8745   24.5354   19.7559 42 Ag   26.7205   24.6097   19.7673 43 Ag   14.1558   26.9415   19.7575 44 Ag   16.9857   26.9216   19.7559 45 Ag   19.7455   26.9038   19.7453 46 Ag   22.5185   26.9266   19.7580 47 Ag   25.3360   26.9306   19.7609 48 Ag   15.5899   29.2818   19.7990 49 Ag   18.3653   29.3103   19.7898 50 Ag   21.1260   29.3034   19.7615 51 Ag   23.8897   29.2826   19.7292 52 Ag   16.9671   11.5348   17.0571 53 Ag   19.7472   11.4608   17.0036 54 Ag   22.5326   11.4612   17.0568 55 Ag   15.5622   13.8962   17.0268 56 Ag   18.3343   13.9316   16.9823 57 Ag   21.1459   13.9097   16.9841 58 Ag   23.9606   13.8754   17.0249 59 Ag   14.1900   16.2477   17.0300 60 Ag   16.9683   16.3006   16.9862 61 Ag   19.7255   16.2980   17.0156 62 Ag   22.5216   16.2864   16.9767 63 Ag   25.3521   16.2290   17.0279 64 Ag   12.8059   18.5783   17.0242 65 Ag   15.6104   18.6345   16.9826 66 Ag   18.3448   18.6488   17.0132 67 Ag   21.1146   18.6518   17.0054 68 Ag   23.9111   18.6406   16.9860 69 Ag   26.7221   18.5852   17.0361 70 Ag   11.4036   21.0079   17.0469 71 Ag   14.2345   20.9781   16.9823 72 Ag   16.9913   20.9947   16.9993 73 Ag   19.7285   20.9965   16.9998 74 Ag   22.5129   21.0163   17.0098 75 Ag   25.2980   20.9852   16.9822 76 Ag   28.0917   20.9910   17.0536 77 Ag   12.7680   23.4249   17.0170 78 Ag   15.6333   23.3306   17.0053 79 Ag   18.3569   23.3520   16.9975 80 Ag   21.1231   23.3740   16.9981 81 Ag   23.8853   23.3611   17.0108 82 Ag   26.7340   23.3901   17.0213 83 Ag   14.1402   25.7760   17.0231 84 Ag   16.9971   25.6769   17.0037 85 Ag   19.7491   25.7076   16.9981 86 Ag   22.4908   25.7297   17.0035 87 Ag   25.3481   25.7707   17.0187 88 Ag   15.5634   28.1539   17.0205 89 Ag   18.3934   28.2034   16.9956 90 Ag   21.1226   28.2461   16.9947 91 Ag   23.9032   28.1931   17.0190 92 Ag   18.3313   11.4912   22.4444 93 Ag   21.1418   11.4991   22.4718 94 Ag   23.8978   11.5912   22.3984 95 Ag   14.2036   13.9322   22.4064 96 Ag   16.9264   13.8434   22.5096 97 Ag   19.7386   13.9300   22.4999 98 Ag   22.5907   13.9391   22.5073 99 Ag   15.5114   16.2792   22.5080100 Ag   18.4113   16.3099   22.4944101 Ag   21.1296   16.2918   22.4967102 Ag   23.9191   16.2144   22.5096103 Ag   26.6363   16.2267   22.4242104 Ag   14.1305   18.5800   22.4814105 Ag   16.9943   18.6332   22.4904106 Ag   19.7575   18.6532   22.4944107 Ag   22.4903   18.6517   22.4921108 Ag   25.2515   18.6300   22.5275109 Ag   28.0800   18.6041   22.4419110 Ag   12.7422   21.0115   22.4656111 Ag   15.5940   21.0022   22.4978112 Ag   18.3863   21.0054   22.4955113 Ag   21.1246   20.9911   22.4985114 Ag   23.8747   21.0037   22.4912115 Ag   26.6451   21.0013   22.5233116 Ag   29.4549   21.0048   22.4349117 Ag   14.1066   23.4213   22.4891118 Ag   16.9923   23.3804   22.4942119 Ag   19.7559   23.3430   22.4979120 Ag   22.4926   23.3385   22.4991121 Ag   25.2741   23.3802   22.5126122 Ag   28.0582   23.4246   22.4869123 Ag   15.5038   25.7378   22.4986124 Ag   18.3874   25.7048   22.4912125 Ag   21.1310   25.6785   22.4934126 Ag   23.9447   25.7909   22.5030127 Ag   26.6343   25.8052   22.4734128 Ag   14.2631   28.0751   22.4728129 Ag   16.9729   28.2500   22.5080130 Ag   19.7222   28.2182   22.4994131 Ag   22.5615   28.1791   22.4985132 Ag   18.3241   12.6541   14.3140133 Ag   21.1853   12.6573   14.3013134 Ag   16.8959   15.0257   14.2895135 Ag   19.7539   15.0702   14.2391136 Ag   22.6140   15.0298   14.2584137 Ag   15.5115   17.3794   14.2881138 Ag   18.3830   17.4504   14.2661139 Ag   21.1230   17.4492   14.2373140 Ag   23.9875   17.3799   14.2640141 Ag   14.1335   19.7344   14.2736142 Ag   16.9987   19.7952   14.2961143 Ag   19.7539   19.7962   14.2406144 Ag   22.5078   19.8008   14.2473145 Ag   25.3583   19.7310   14.2655146 Ag   12.7781   22.1550   14.2961147 Ag   15.5817   22.1654   14.2457148 Ag   18.3818   22.1545   14.2691149 Ag   21.1380   22.1485   14.2416150 Ag   23.9113   22.1695   14.2191151 Ag   26.7182   22.1604   14.3119152 Ag   14.1711   24.5745   14.2833153 Ag   16.9837   24.5228   14.2372154 Ag   19.7534   24.5212   14.2529155 Ag   22.5213   24.5050   14.2156156 Ag   25.3309   24.5701   14.2796157 Ag   15.5421   26.9251   14.2982158 Ag   18.3571   26.9078   14.2341159 Ag   21.1463   26.9048   14.2455160 Ag   23.9661   26.9278   14.3032161 Ag   16.9831   29.2704   14.2559162 Ag   19.7480   29.2958   14.2376163 Ag   22.5229   29.2639   14.3035164 Ag   18.3355   12.6791   25.2063165 Ag   21.1872   12.6795   25.1892166 Ag   16.8857   15.0462   25.2464167 Ag   19.7547   15.0892   25.2564168 Ag   22.6029   15.0580   25.2108169 Ag   15.5145   17.4035   25.2376170 Ag   18.3832   17.4630   25.2625171 Ag   21.1259   17.4613   25.2359172 Ag   23.9889   17.3970   25.2037173 Ag   14.1424   19.7583   25.2222174 Ag   16.9970   19.8162   25.2572175 Ag   19.7562   19.8137   25.2501176 Ag   22.5109   19.8149   25.2206177 Ag   25.3624   19.7570   25.2263178 Ag   12.8148   22.1657   25.2168179 Ag   15.5729   22.1920   25.2693180 Ag   18.3699   22.1693   25.2524181 Ag   21.1338   22.1740   25.2326182 Ag   23.9146   22.1833   25.2508183 Ag   26.7252   22.1809   25.2078184 Ag   14.1871   24.5824   25.2362185 Ag   16.9846   24.5402   25.2671186 Ag   19.7520   24.5365   25.2408187 Ag   22.5286   24.5314   25.2585188 Ag   25.3436   24.5999   25.2083189 Ag   15.5419   26.9542   25.1960190 Ag   18.3531   26.9272   25.2520191 Ag   21.1657   26.9242   25.2572192 Ag   23.9424   26.9307   25.2358193 Ag   16.9832   29.2784   25.2140194 Ag   19.7485   29.3085   25.2822195 Ag   22.5108   29.2780   25.2685196 Ag   18.3611   13.8598   11.5673197 Ag   21.1483   13.8675   11.5693198 Ag   16.9126   16.2541   11.5440199 Ag   19.7612   16.2828   11.4471200 Ag   22.5815   16.2626   11.5419201 Ag   15.5316   18.6058   11.5344202 Ag   18.3734   18.6543   11.4820203 Ag   21.1405   18.6531   11.4853204 Ag   23.9480   18.6034   11.5419205 Ag   14.1450   21.0070   11.5950206 Ag   16.9690   21.0220   11.4751207 Ag   19.7595   21.0247   11.5075208 Ag   22.5371   21.0055   11.4950209 Ag   25.3262   21.0233   11.5560210 Ag   15.5208   23.4567   11.5406211 Ag   18.3818   23.3764   11.4868212 Ag   21.1122   23.3768   11.5047213 Ag   23.9878   23.4359   11.5211214 Ag   16.8857   25.8137   11.5130215 Ag   19.7500   25.7447   11.4937216 Ag   22.6104   25.7766   11.5120217 Ag   18.2985   28.1851   11.5516218 Ag   21.1791   28.1543   11.5544219 Ag   18.3286   13.8744   27.9332220 Ag   21.1422   13.8498   27.9336221 Ag   16.9133   16.2647   27.9584222 Ag   19.7247   16.2819   28.0535223 Ag   22.5817   16.2501   27.9640224 Ag   15.5644   18.6058   27.9606225 Ag   18.3325   18.6561   28.0209226 Ag   21.1274   18.6557   28.0156227 Ag   23.9664   18.6036   27.9580228 Ag   14.1766   21.0109   27.9083229 Ag   16.9608   21.0030   28.0141230 Ag   19.7312   21.0191   27.9942231 Ag   22.5354   21.0169   28.0066232 Ag   25.3568   21.0225   27.9403233 Ag   15.5416   23.4215   27.9690234 Ag   18.3512   23.3630   28.0089235 Ag   21.1082   23.3986   27.9924236 Ag   23.9940   23.4554   27.9775237 Ag   16.8813   25.7607   27.9855238 Ag   19.7580   25.7566   28.0025239 Ag   22.6123   25.8227   27.9882240 Ag   18.3313   28.1540   27.9409241 Ag   21.1861   28.1941   27.9451242 Ag   19.7547   15.0242    8.8311243 Ag   18.2745   17.3796    8.7534244 Ag   21.2327   17.3807    8.7810245 Ag   16.8734   19.8057    8.7535246 Ag   19.7472   19.7972    8.7908247 Ag   22.6153   19.7370    8.7729248 Ag   18.2704   22.1634    8.7422249 Ag   21.1658   22.1587    8.7588250 Ag   23.9662   22.1432    8.8021251 Ag   16.9026   24.4933    8.7920252 Ag   19.7427   24.5350    8.6978253 Ag   22.5880   24.5636    8.8066254 Ag   18.3565   26.9658    8.8211255 Ag   21.1543   26.9555    8.8070256 Ag   19.7561   15.0293   30.6771257 Ag   18.2728   17.3735   30.7155258 Ag   21.2390   17.3765   30.7473259 Ag   16.8723   19.8039   30.6992260 Ag   19.7506   19.7988   30.7139261 Ag   22.6141   19.7335   30.7580262 Ag   18.2708   22.1626   30.7352263 Ag   21.1693   22.1606   30.7597264 Ag   23.9635   22.1416   30.7234265 Ag   16.8970   24.4969   30.6925266 Ag   19.7440   24.5366   30.8041267 Ag   22.5886   24.5659   30.7104268 Ag   18.3539   26.9636   30.6985269 Ag   21.1533   26.9507   30.6813270 Ag   19.7324   16.2456    6.1213271 Ag   18.2687   18.6079    6.0808272 Ag   21.1905   18.6094    6.0748273 Ag   16.9501   20.9956    6.0801274 Ag   19.7247   21.0213    5.9938275 Ag   22.5801   21.0184    6.1125276 Ag   18.2731   23.4054    6.0826277 Ag   21.1963   23.4319    6.0698278 Ag   19.7538   25.7960    6.1370279 Ag   19.7623   16.2463   33.3738280 Ag   18.3136   18.6038   33.4184281 Ag   21.2083   18.6091   33.4222282 Ag   16.9529   21.0149   33.4187283 Ag   19.7625   21.0218   33.5084284 Ag   22.5741   21.0078   33.3869285 Ag   18.3012   23.4241   33.4163286 Ag   21.2030   23.4067   33.4327287 Ag   19.7494   25.7883   33.3663                   .------------------------------------------------------------------------------.                    /|                                                                              |                   / |                                                                              |                  /  |                                                                              |                 /   |                                                                              |                /    |                                                                              |               /     |                                                                              |              /      |                                                                              |             /       |                                                                              |            /        |                                                                              |           /         |                                                                              |          /          |                                             Ag                               |         /           |                                        Ag     Ag                             |        /            |                                   Ag     Ag     Ag                           |       /             |                                                                              |      /              |                                     Ag     AAg     Ag                        |     /               |                                       AAg Ag  Ag Ag Ag                       |    /                |                                      Ag  Ag Ag  Ag Ag                        |   *                 |                                   Ag          Ag     Ag                      |   |                 |                                 Ag  Ag Ag  Ag Ag     Ag                      |   |                 |                             Ag    Agg Ag Ag     Ag     Ag                    |   |                 |                               Ag    Agg    Ag     Ag     Ag                  |   |                 |                               Ag       Ag         Ag                         |   |                 |                          Ag     Ag    Agg    Agg    Agg    Ag                |   |                 |                            Ag     Ag     Ag    Agg    Agg    Ag              |   |                 |                              Ag     Ag     Ag     Ag    Agg    Ag            |   |                 |                              Ag     Ag     Ag     Ag                         |   |                 |                         Ag     Ag     Ag     Ag     Ag    Agg    Ag          |   |                 |                           Ag     Ag     Ag     Ag     Ag    Agg              |   |                 |                       Ag    Ag   AgAg   AgAg     Ag     Ag     Ag            |   |                 |                             Ag     Ag     Ag     Ag    Agg                   |   |                 |                  Ag    Agg    Ag     Ag     Ag     Ag     Ag     Ag          |   |                 |                    Ag     Ag    Agg    Ag     Ag     Ag     Ag               |   |                 |                                 Ag Ag  AgAg   AgAg     Ag                    |   |                 |                      Ag     Ag    Agg    Ag     Ag     Ag     Ag             |   |                 |                        Ag     Ag    Agg    Ag     Ag     Ag                  |   |                 |                          Ag     Ag    Agg Ag Ag  Ag Ag     Ag                |   |                 |                          Ag     Ag   AAg    AAg    Ag                        |   |                 |                            Ag     Ag     Ag    Ag     Ag                     |   |                 |                              Ag Ag  Ag Ag  Ag Ag  Ag Ag                      |   |                 |                             Ag Ag  Ag    Ag     Ag     Ag                    |   |                 |                                       Ag     Ag    Ag                        |   |                 |                               Ag Ag AAg Ag Ag     Ag                         |   |                 |                                 Ag    AAg     Ag    Ag                       |   |                 |                                   Ag     Ag Ag  Ag                           |   |                 |                                   Ag     Ag                                  |   |                 |                                     Ag Ag  Ag Ag                             |   |                 |                                   Ag  Ag Ag     Ag                           |   |                 |                                     Ag     Ag                                |   |                 .------------------------------------------------------------------------------.   |                /                                        Ag                                    /    |               /                                                                              /     |              /                                                                              /      |             /                                                                              /       |            /                                                                              /        |           /                                                                              /         |          /                                                                              /          |         /                                                                              /           |        /                                                                              /            |       /                                                                              /             |      /                                                                              /              |     /                                                                              /               |    /                                                                              /                |   /                                                                              /                 |  /                                                                              /                  | /                                                                              /                   |/                                                                              /                    *------------------------------------------------------------------------------*                    Unit Cell:           Periodic     X           Y           Z      Points  Spacing  --------------------------------------------------------------------  1. axis:    yes   32.000000    0.000000    0.000000   216     0.1481  2. axis:    yes    0.000000   30.000000    0.000000   200     0.1500  3. axis:    yes    0.000000    0.000000   40.000000   272     0.1471Ag-setup:  name   : Silver  id     : f953609fccf8aad4cc715c8d48b1fa33  Z      : 47  valence: 11  core   : 36  charge : 0.0  file   : /soft/apps/gpaw-setups-0.6.6300/Ag.oldPBE.gz  cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2  valence states:            energy   radius    5s(1)   -4.401   1.296    5p(0)   -0.738   1.296    4d(10)  -7.446   1.296    *s      22.811   1.296    *p      26.473   1.296    *d      19.766   1.296Using partial waves for Ag as LCAO basisUsing the oldPBE Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge:      0.000000Fermi Temperature: 0.010000Mode:              fdEigensolver:       <gpaw.eigensolvers.rmm_diis.RMM_DIIS instance at 0xa53acd28>                   (3 nearest neighbors central finite-difference stencil)Poisson Solver:    GaussSeidel                    (Mehrstellen finite-difference stencil)Interpolation:     6th OrderReference Energy:  -41644188.730508Gamma Point CalculationTotal number of cores used: 16384Domain Decomposition: 8 x 8 x 8Parallelization over states: 32Parallel eigensolver using ScaLAPACK/BLACS:  4 x 4 grid with 32 x 32 blocksize1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter:           0.15Pulay Mixing with 4 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom:           0.001 eV / atomIntegral of Absolute Density Change:    0.0001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation:         2048Bands to Converge:                      Occupied States OnlyNumber of Valence Electrons:            3168                     log10-error:    Total        Iterations:           Time      WFS    Density  Energy       Fermi  Poissoniter:   1  07:05:07  +0.1            -623.82094   3      62     iter:   2  07:06:03  -1.6            -686.57139   10            iter:   3  07:06:59  -2.1            -706.44488   5             iter:   4  07:08:10  -1.7   -1.5     -670.55831   6      22     iter:   5  07:09:28  -1.2   -1.6     -647.50032   13     42     iter:   6  07:10:48  -2.3   -1.9     -664.98879   4      49     iter:   7  07:12:09  -3.0   -1.9     -668.54951   16     51     iter:   8  07:13:29  -3.4   -1.8     -654.88028   10     48     iter:   9  07:14:45  -3.5   -2.1     -654.96811   13     37     iter:  10  07:16:00  -3.5   -2.2     -654.65100   21     34     iter:  11  07:17:19  -3.6   -2.2     -658.74920   8      43     iter:  12  07:18:38  -3.7   -2.1     -656.94129   11     46     iter:  13  07:19:56  -3.9   -2.1     -653.73167   10     42     iter:  14  07:21:10  -4.3   -2.3     -652.60660   6      33     iter:  15  07:22:23  -4.5   -2.5     -652.75969   9      27     iter:  16  07:23:38  -4.4   -2.5     -652.95410   6      32     iter:  17  07:24:54  -4.5   -2.5     -653.27815   6      36     iter:  18  07:26:10  -4.2   -2.4     -654.12541   8      38     iter:  19  07:27:26  -4.5   -2.3     -652.59492   5      35     iter:  20  07:28:37  -4.8   -2.6     -652.34235   8      23     iter:  21  07:29:48  -5.4   -2.8     -652.34010   3      22     iter:  22  07:30:59  -5.4   -2.8     -652.36014   4      25     iter:  23  07:32:12  -5.2   -2.8     -652.51612   4      26     iter:  24  07:33:25  -5.0   -2.7     -652.53588   3      29     iter:  25  07:34:37  -4.9   -2.7     -652.41583   6      24     iter:  26  07:35:48  -5.2   -2.9     -652.42298   4      23     iter:  27  07:37:00  -5.6   -2.9     -652.29768   4      24     iter:  28  07:38:07  -6.2   -3.1     -652.29248   3      12     iter:  29  07:39:16  -5.8   -3.2     -652.32740   3      17     iter:  30  07:40:25  -5.9   -3.1     -652.31436   3      17     iter:  31  07:41:34  -5.7   -3.1     -652.33738   3      18     iter:  32  07:42:46  -5.5   -3.1     -652.37896   4      23     iter:  33  07:43:55  -6.0   -3.0     -652.28687   3      19     iter:  34  07:45:02  -6.5   -3.4     -652.27574   3      10     iter:  35  07:46:07  -7.1   -3.5     -652.28222   2      5      iter:  36  07:47:12  -6.8   -3.6     -652.28953   3      7      iter:  37  07:48:20  -6.5   -3.5     -652.29358   3      13     iter:  38  07:49:28  -6.4   -3.4     -652.28905   2      14     iter:  39  07:50:34  -6.7   -3.5     -652.28914   2      8      iter:  40  07:51:39  -6.9   -3.7     -652.28326   2      7      iter:  41  07:52:44  -7.6   -3.8     -652.28051   2      4      iter:  42  07:53:48  -8.0   -4.1     -652.27975   2      2      iter:  43  07:54:53  -7.5   -4.3     -652.28480   2      5      iter:  44  07:55:56  -8.1   -4.1     -652.28283   2      1      iter:  45  07:57:00  -8.1   -4.2     -652.28063   2      3      iter:  46  07:58:03  -8.6   -4.6     -652.28246   2      1      iter:  47  07:59:08  -7.7   -4.7     -652.28469   2      5      iter:  48  08:00:13  -7.7   -3.9     -652.28022   2      5      iter:  49  08:01:17  -8.3   -4.6     -652.28086   2      2      iter:  50  08:02:20  -8.6   -4.3     -652.28061   2      1      iter:  51  08:03:24  -8.4   -4.4     -652.28393   2      3      iter:  52  08:04:28  -8.9   -4.6     -652.28325   2      1      iter:  53  08:05:31  -9.2   -4.5     -652.28270   2      1      ------------------------------------Converged After 53 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -41644188.73051)-------------------------Kinetic:       -1909.06861Potential:     +1543.86590External:        +0.00000XC:            -311.24358Entropy (-ST):   -0.03686Local:          +24.18203-------------------------Free Energy:   -652.30113Zero Kelvin:   -652.28270Fermi Level: -2.60301 Band   Eigenvalues  Occupancy   0     -9.67751     2.00000   1     -9.40314     2.00000   2     -9.23848     2.00000   3     -9.17354     2.00000   4     -9.16017     2.00000   5     -8.97514     2.00000   6     -8.92555     2.00000   7     -8.89863     2.00000   8     -8.86915     2.00000   9     -8.86608     2.00000  10     -8.86397     2.00000  11     -8.80598     2.00000  12     -8.79950     2.00000  13     -8.79499     2.00000  14     -8.79318     2.00000  15     -8.77711     2.00000  16     -8.77152     2.00000  17     -8.76666     2.00000  18     -8.76390     2.00000  19     -8.75697     2.00000  20     -8.73357     2.00000  21     -8.72719     2.00000  22     -8.71117     2.00000  23     -8.70881     2.00000  24     -8.70442     2.00000  25     -8.69766     2.00000  26     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  0.36955     0.000001752      0.39294     0.000001753      0.40070     0.000001754      0.41177     0.000001755      0.43195     0.000001756      0.45358     0.000001757      0.46723     0.000001758      0.48030     0.000001759      0.51812     0.000001760      0.52988     0.000001761      0.55709     0.000001762      0.55882     0.000001763      0.58777     0.000001764      0.61576     0.000001765      0.61701     0.000001766      0.65629     0.000001767      0.66032     0.000001768      0.67934     0.000001769      0.70613     0.000001770      0.71752     0.000001771      0.73740     0.000001772      0.73934     0.000001773      0.75927     0.000001774      0.78733     0.000001775      0.80609     0.000001776      0.82487     0.000001777      0.83160     0.000001778      0.85241     0.000001779      0.87072     0.000001780      0.89518     0.000001781      0.91159     0.000001782      0.91987     0.000001783      0.93108     0.000001784      0.94701     0.000001785      0.96277     0.000001786      0.97154     0.000001787      0.99134     0.000001788      1.00794     0.000001789      1.01841     0.000001790      1.03021     0.000001791      1.05341     0.000001792      1.05862     0.000001793      1.07305     0.000001794      1.08051     0.000001795      1.12488     0.000001796      1.12856     0.000001797      1.15295     0.000001798      1.16359     0.000001799      1.17836     0.000001800      1.18645     0.000001801      1.20856     0.000001802      1.23355     0.000001803      1.24613     0.000001804      1.25175     0.000001805      1.27296     0.000001806      1.28693     0.000001807      1.29095     0.000001808      1.33075     0.000001809      1.34206     0.000001810      1.36555     0.000001811      1.36748     0.000001812      1.37557     0.000001813      1.38072     0.000001814      1.41505     0.000001815      1.43033     0.000001816      1.44645     0.000001817      1.45711     0.000001818      1.46544     0.000001819      1.47478     0.000001820      1.47984     0.000001821      1.50352     0.000001822      1.52225     0.000001823      1.52936     0.000001824      1.53139     0.000001825      1.54945     0.000001826      1.55361     0.000001827      1.56736     0.000001828      1.58393     0.000001829      1.59898     0.000001830      1.60444     0.000001831      1.61630     0.000001832      1.61864     0.000001833      1.62663     0.000001834      1.63422     0.000001835      1.64826     0.000001836      1.66061     0.000001837      1.66264     0.000001838      1.67406     0.000001839      1.69823     0.000001840      1.70343     0.000001841      1.71913     0.000001842      1.72424     0.000001843      1.73382     0.000001844      1.74040     0.000001845      1.74560     0.000001846      1.76340     0.000001847      1.76694     0.000001848      1.78026     0.000001849      1.79646     0.000001850      1.80201     0.000001851      1.80447     0.000001852      1.81195     0.000001853      1.81761     0.000001854      1.83208     0.000001855      1.84274     0.000001856      1.84928     0.000001857      1.85683     0.000001858      1.86636     0.000001859      1.87380     0.000001860      1.88786     0.000001861      1.89819     0.000001862      1.90203     0.000001863      1.90654     0.000001864      1.92212     0.000001865      1.93442     0.000001866      1.94144     0.000001867      1.94853     0.000001868      1.95086     0.000001869      1.95740     0.000001870      1.96389     0.000001871      1.98341     0.000001872      1.98712     0.000001873      2.00270     0.000001874      2.01054     0.000001875      2.01644     0.000001876      2.04022     0.000001877      2.04801     0.000001878      2.05864     0.000001879      2.06574     0.000001880      2.07756     0.000001881      2.09626     0.000001882      2.11020     0.000001883      2.11348     0.000001884      2.13016     0.000001885      2.13127     0.000001886      2.15766     0.000001887      2.15992     0.000001888      2.17670     0.000001889      2.18027     0.000001890      2.18441     0.000001891      2.20363     0.000001892      2.20689     0.000001893      2.23863     0.000001894      2.24077     0.000001895      2.25291     0.000001896      2.26886     0.000001897      2.27106     0.000001898      2.27235     0.000001899      2.28258     0.000001900      2.30858     0.000001901      2.33060     0.000001902      2.34341     0.000001903      2.34762     0.000001904      2.37339     0.000001905      2.38175     0.000001906      2.39096     0.000001907      2.40196     0.000001908      2.41033     0.000001909      2.41297     0.000001910      2.42171     0.000001911      2.43705     0.000001912      2.47228     0.000001913      2.47522     0.000001914      2.49414     0.000001915      2.50935     0.000001916      2.51697     0.000001917      2.55965     0.000001918      2.56005     0.000001919      2.57060     0.000001920      2.57368     0.000001921      2.59037     0.000001922      2.62198     0.000001923      2.66335     0.000001924      2.66945     0.000001925      2.67145     0.000001926      2.67338     0.000001927      2.68200     0.000001928      2.68425     0.000001929      2.71828     0.000001930      2.74075     0.000001931      2.77590     0.000001932      2.77721     0.000001933      2.78339     0.000001934      2.80269     0.000001935      2.80733     0.000001936      2.82997     0.000001937      2.83055     0.000001938      2.85156     0.000001939      2.85493     0.000001940      2.86687     0.000001941      2.91885     0.000001942      2.92453     0.000001943      2.92750     0.000001944      2.93533     0.000001945      2.94868     0.000001946      2.95612     0.000001947      2.96686     0.000001948      2.97259     0.000001949      3.04235     0.000001950      3.04570     0.000001951      3.07020     0.000001952      3.08223     0.000001953      3.09780     0.000001954      3.10762     0.000001955      3.11501     0.000001956      3.12275     0.000001957      3.14629     0.000001958      3.15023     0.000001959      3.15445     0.000001960      3.16039     0.000001961      3.18165     0.000001962      3.19632     0.000001963      3.20788     0.000001964      3.20992     0.000001965      3.22163     0.000001966      3.22479     0.000001967      3.23694     0.000001968      3.26207     0.000001969      3.27356     0.000001970      3.30577     0.000001971      3.31403     0.000001972      3.32214     0.000001973      3.33284     0.000001974      3.34996     0.000001975      3.36264     0.000001976      3.36357     0.000001977      3.38557     0.000001978      3.39330     0.000001979      3.39994     0.000001980      3.41350     0.000001981      3.42649     0.000001982      3.43577     0.000001983      3.45730     0.000001984      3.48793     0.000001985      3.49926     0.000001986      3.50693     0.000001987      3.51273     0.000001988      3.51618     0.000001989      3.53475     0.000001990      3.54829     0.000001991      3.54984     0.000001992      3.56871     0.000001993      3.57524     0.000001994      3.58402     0.000001995      3.61601     0.000001996      3.62161     0.000001997      3.62613     0.000001998      3.63883     0.000001999      3.65020     0.000002000      3.66417     0.000002001      3.67148     0.000002002      3.68310     0.000002003      3.70479     0.000002004      3.73249     0.000002005      3.73741     0.000002006      3.75015     0.000002007      3.76624     0.000002008      3.77383     0.000002009      3.79530     0.000002010      3.79683     0.000002011      3.81235     0.000002012      3.82969     0.000002013      3.83375     0.000002014      3.85279     0.000002015      3.85990     0.000002016      3.87354     0.000002017      3.87445     0.000002018      3.88494     0.000002019      3.91091     0.000002020      3.93309     0.000002021      3.93766     0.000002022      3.96084     0.000002023      3.98160     0.000002024      4.01152     0.000002025      4.02232     0.000002026      4.04827     0.000002027      4.07909     0.000002028      4.07972     0.000002029      4.08348     0.000002030      4.08782     0.000002031      4.11840     0.000002032      4.13033     0.000002033      4.16674     0.000002034      4.19963     0.000002035      4.21445     0.000002036      4.22391     0.000002037      4.23100     0.000002038      4.25523     0.000002039      4.26196     0.000002040      4.27687     0.000002041      4.28627     0.000002042      4.29543     0.000002043      4.34444     0.000002044      4.39853     0.000002045      4.40183     0.000002046      4.46181     0.000002047      4.48534     0.00000Total Charge:  -0.000000 electronsDipole Moment: [  4.27573577e-01   2.66552319e+02   1.59427997e-01]Forces in eV/Ang:  0 Ag   -0.07054   -0.24610   -0.18156  1 Ag   -0.00501   -0.22795   -0.14079  2 Ag    0.04626   -0.16122   -0.18347  3 Ag    0.05099   -0.29883   -0.04656  4 Ag   -0.12263   -0.24205   -0.04081  5 Ag    0.00736   -0.00871    0.00124  6 Ag    0.08237   -0.35938    0.02863  7 Ag   -0.10065   -0.19750    0.03476  8 Ag    0.14996   -0.14708    0.04429  9 Ag   -0.17463   -0.13951    0.07375 10 Ag    0.00395   -0.18554    0.04149 11 Ag   -0.27951   -0.23214   -0.00738 12 Ag    0.16624   -0.22642   -0.04134 13 Ag    0.10432   -0.20139   -0.04797 14 Ag    0.12311   -0.23998   -0.11678 15 Ag   -0.24273   -0.09004   -0.17226 16 Ag   -0.11890   -0.00237   -0.03347 17 Ag   -0.08849   -0.09760    0.01879 18 Ag   -0.03747   -0.04645    0.01175 19 Ag    0.13344   -0.08189   -0.05849 20 Ag    0.22764   -0.06478   -0.00233 21 Ag    0.23360   -0.01333    0.05215 22 Ag   -0.20561    0.04335   -0.22785 23 Ag   -0.07862    0.05548    0.02583 24 Ag   -0.18963   -0.03764   -0.00119 25 Ag   -0.13688   -0.00737    0.03173 26 Ag    0.08072   -0.03720   -0.02131 27 Ag    0.11636   -0.15457   -0.01842 28 Ag    0.36439    0.13275   -0.06640 29 Ag    0.05001   -0.06210    0.12220 30 Ag   -0.12306    0.12598   -0.07634 31 Ag   -0.25853   -0.01631    0.08720 32 Ag   -0.13145    0.11675    0.03336 33 Ag    0.01803    0.07568    0.01287 34 Ag    0.02472    0.06007   -0.03594 35 Ag    0.51944    0.29447    0.00818 36 Ag    0.15865    0.07090    0.09672 37 Ag   -0.16377    0.12483   -0.12778 38 Ag   -0.12068    0.27947    0.07645 39 Ag   -0.19883    0.12601   -0.01148 40 Ag    0.09237    0.23959   -0.05052 41 Ag    0.27697    0.27683    0.01745 42 Ag    0.19630   -0.04646    0.08345 43 Ag   -0.08074    0.23114   -0.01844 44 Ag   -0.18503    0.16617   -0.03989 45 Ag    0.02434    0.35448   -0.01095 46 Ag    0.15455    0.15316    0.07788 47 Ag    0.03871    0.22535    0.05057 48 Ag   -0.09046    0.12330    0.13951 49 Ag   -0.02230    0.16833    0.15556 50 Ag    0.01307    0.17838    0.17839 51 Ag    0.07529    0.19606   -0.00983 52 Ag   -0.03839   -0.36113    0.27160 53 Ag   -0.03126   -0.15485    0.07607 54 Ag    0.01421   -0.13398    0.32425 55 Ag   -0.17344   -0.30350    0.14420 56 Ag    0.10911   -0.40263   -0.07744 57 Ag    0.08600   -0.31115   -0.03125 58 Ag    0.02717   -0.25741    0.18042 59 Ag   -0.20369   -0.15791    0.17772 60 Ag   -0.23622   -0.29291   -0.08031 61 Ag    0.17781   -0.24402    0.05579 62 Ag    0.23198   -0.21022   -0.10667 63 Ag    0.05457   -0.17374    0.15867 64 Ag   -0.26980    0.08262    0.15127 65 Ag   -0.47673   -0.15216   -0.09068 66 Ag    0.14665   -0.05862    0.06139 67 Ag    0.16311   -0.07296    0.01835 68 Ag    0.19780   -0.20737   -0.07362 69 Ag    0.22188   -0.07211    0.15610 70 Ag   -0.05673   -0.04123    0.23868 71 Ag   -0.60797    0.09202   -0.05647 72 Ag   -0.13933   -0.02098   -0.01114 73 Ag    0.23958    0.07304   -0.01065 74 Ag    0.08392   -0.10881    0.02338 75 Ag    0.28388    0.08774   -0.09246 76 Ag    0.20673   -0.01045    0.29593 77 Ag   -0.18401   -0.13628    0.04983 78 Ag   -0.62617    0.30858    0.04956 79 Ag    0.20986    0.02629   -0.00787 80 Ag    0.01094   -0.09302   -0.03175 81 Ag    0.39964    0.18447    0.01157 82 Ag    0.16352    0.15233    0.12836 83 Ag   -0.00659    0.21748    0.10139 84 Ag   -0.28044    0.80486    0.03006 85 Ag   -0.05677    0.65309   -0.01956 86 Ag    0.28148    0.48854    0.01081 87 Ag    0.04785    0.22280    0.09333 88 Ag    0.10701    0.12342    0.12531 89 Ag   -0.26163    0.19499   -0.04898 90 Ag    0.09559    0.17200   -0.08964 91 Ag    0.11326    0.08715    0.04056 92 Ag    0.08266   -0.19033   -0.28844 93 Ag   -0.02833   -0.14335   -0.18399 94 Ag    0.19400   -0.21909   -0.48635 95 Ag   -0.32502   -0.18209   -0.44083 96 Ag   -0.00198    0.05736    0.05355 97 Ag   -0.02258   -0.49411    0.01623 98 Ag   -0.24999   -0.45823    0.00104 99 Ag    0.25541   -0.16980    0.02912100 Ag   -0.57396   -0.36942   -0.02009101 Ag    0.25687   -0.22792   -0.00533102 Ag    0.16426    0.17379    0.06544103 Ag    0.24741   -0.06233   -0.39382104 Ag   -0.26572    0.23059   -0.07801105 Ag   -0.35020   -0.07338   -0.03771106 Ag   -0.12718    0.01168   -0.00805107 Ag    0.26165   -0.24467   -0.03903108 Ag    0.32242   -0.22515    0.07377109 Ag    0.07201   -0.04844   -0.35785110 Ag   -0.18649    0.02507   -0.15923111 Ag   -0.34919    0.02906    0.01310112 Ag   -0.33253   -0.00831   -0.02260113 Ag    0.02251    0.04331    0.00508114 Ag    0.23311    0.04110   -0.02875115 Ag    0.40034   -0.04490    0.03156116 Ag   -0.06085    0.10296   -0.32966117 Ag   -0.29831   -0.06283   -0.04671118 Ag   -0.43678    0.01144   -0.03452119 Ag   -0.13828    0.02393   -0.00806120 Ag    0.35202    0.28570    0.01559121 Ag    0.20038    0.20218    0.02649122 Ag    0.10183    0.00095   -0.10995123 Ag    0.18445    0.01187   -0.02234124 Ag   -0.28033    0.66317   -0.00868125 Ag    0.19697    0.79076    0.00833126 Ag   -0.19193    0.30262   -0.03009127 Ag    0.20641    0.17543   -0.14203128 Ag   -0.25862    0.38524   -0.10460129 Ag    0.03053    0.11338   -0.07959130 Ag    0.21042    0.20699   -0.02829131 Ag   -0.03487    0.29349   -0.02010132 Ag    0.02051   -0.25153    0.31176133 Ag   -0.01102   -0.24588    0.30081134 Ag   -0.04175   -0.28928    0.07886135 Ag   -0.04033   -0.52089   -0.04284136 Ag    0.05016   -0.36752    0.12362137 Ag   -0.13609   -0.22811    0.10687138 Ag   -0.43570   -0.46742   -0.04634139 Ag    0.40038   -0.48270    0.00751140 Ag    0.13437   -0.24766    0.16514141 Ag   -0.23712   -0.10076    0.14460142 Ag   -0.47558   -0.23785    0.02529143 Ag   -0.01996   -0.08720   -0.06326144 Ag    0.44927   -0.32583    0.07200145 Ag    0.22924   -0.08007    0.11470146 Ag   -0.16122   -0.06821    0.33361147 Ag   -0.38943   -0.18614   -0.08109148 Ag   -0.17636   -0.07833   -0.03394149 Ag    0.08923   -0.02194    0.02606150 Ag    0.48999   -0.16124   -0.08544151 Ag    0.13693   -0.07892    0.31484152 Ag   -0.23889   -0.07868    0.21609153 Ag   -0.22574    0.12566   -0.10203154 Ag   -0.02939    0.14477    0.00225155 Ag    0.24266    0.29372   -0.10289156 Ag    0.21671   -0.09563    0.19487157 Ag   -0.09424    0.13080    0.30840158 Ag   -0.08351    0.10361    0.01681159 Ag    0.13783    0.08760    0.01523160 Ag    0.12085    0.07332    0.27284161 Ag   -0.07850    0.08201    0.17676162 Ag    0.02266    0.11846   -0.05267163 Ag    0.04582    0.10773    0.20714164 Ag    0.05604   -0.11313   -0.32870165 Ag    0.02394   -0.14637   -0.32521166 Ag   -0.05758   -0.22022   -0.13262167 Ag   -0.05810   -0.44330    0.10518168 Ag    0.04608   -0.24744   -0.05671169 Ag   -0.14521   -0.10942   -0.12218170 Ag   -0.42106   -0.35028    0.01093171 Ag    0.39134   -0.34358    0.05405172 Ag    0.16325   -0.07862   -0.11997173 Ag   -0.16491   -0.00873   -0.17365174 Ag   -0.48127   -0.17803   -0.10559175 Ag    0.00397   -0.01681    0.04192176 Ag    0.43480   -0.18964   -0.01443177 Ag    0.24443    0.04383   -0.03771178 Ag   -0.13611    0.06300   -0.14843179 Ag   -0.23728   -0.15533    0.01407180 Ag   -0.15819    0.04474   -0.03556181 Ag    0.09114    0.07977    0.01066182 Ag    0.47977   -0.01820    0.08341183 Ag    0.16619    0.07545   -0.21921184 Ag   -0.19400    0.09194   -0.10139185 Ag   -0.20902    0.23254    0.04411186 Ag   -0.00290    0.28722   -0.00689187 Ag    0.22579    0.22991    0.12028188 Ag    0.27215    0.03764   -0.21669189 Ag   -0.13613    0.17973   -0.28103190 Ag    0.01554    0.09699    0.02185191 Ag   -0.01190    0.09585   -0.02686192 Ag    0.11856    0.21781   -0.11606193 Ag   -0.06201    0.21304    0.01486194 Ag   -0.01057    0.18738    0.17919195 Ag    0.05905    0.24057   -0.02166196 Ag   -0.00848   -0.02016    0.40296197 Ag    0.05996   -0.09139    0.40734198 Ag    0.03318   -0.14805    0.28695199 Ag   -0.11242   -0.27282   -0.16225200 Ag    0.01368   -0.23671    0.24962201 Ag   -0.07539    0.11220    0.23182202 Ag   -0.38570   -0.11012   -0.11194203 Ag    0.23141   -0.10487   -0.10761204 Ag    0.22427    0.09922    0.24144205 Ag   -0.03082    0.11920    0.51568206 Ag   -0.40512    0.06559   -0.06318207 Ag   -0.05469   -0.04159    0.02531208 Ag    0.40154    0.21289   -0.03003209 Ag    0.17501    0.07790    0.32013210 Ag   -0.12196    0.01824    0.24758211 Ag   -0.53557    0.34654   -0.06534212 Ag    0.48530    0.39558    0.01110213 Ag    0.21859    0.13054    0.09601214 Ag   -0.03597    0.22293    0.05836215 Ag   -0.05546    0.60314   -0.08251216 Ag    0.03494    0.41421    0.08467217 Ag    0.08879    0.24874    0.28090218 Ag   -0.02201    0.24023    0.29306219 Ag    0.07693   -0.12027   -0.36899220 Ag   -0.05577    0.03270   -0.37651221 Ag   -0.06704   -0.23753   -0.25752222 Ag    0.11862   -0.27619    0.19572223 Ag   -0.08287   -0.14812   -0.24632224 Ag   -0.36337    0.11368   -0.20348225 Ag    0.02039   -0.16859    0.12267226 Ag    0.24358   -0.17515    0.09220227 Ag    0.09806    0.11915   -0.26609228 Ag   -0.23566    0.04622   -0.50160229 Ag   -0.39935    0.19511    0.03546230 Ag    0.19974    0.04418   -0.00258231 Ag    0.40487    0.16701    0.04244232 Ag    0.02660    0.13990   -0.34467233 Ag   -0.29576    0.08849   -0.15177234 Ag   -0.23024    0.47229    0.05357235 Ag    0.43379    0.21333   -0.00723236 Ag    0.16014    0.09160   -0.12600237 Ag    0.01343    0.51803   -0.06480238 Ag   -0.05504    0.53813    0.05851239 Ag    0.08806    0.21720   -0.05195240 Ag   -0.04330    0.20437   -0.28624241 Ag   -0.02706    0.21149   -0.28177242 Ag    0.00088   -0.24547    0.34387243 Ag   -0.01882   -0.17080    0.16187244 Ag   -0.05000   -0.30634    0.08944245 Ag   -0.20453   -0.27466    0.18440246 Ag   -0.06554   -0.33989    0.12129247 Ag    0.19225   -0.17834    0.07073248 Ag   -0.04485   -0.16230    0.04332249 Ag    0.11084   -0.09691   -0.02455250 Ag    0.16022   -0.10513    0.26220251 Ag   -0.13089    0.19932    0.33237252 Ag   -0.08105    0.06316   -0.11854253 Ag    0.08937    0.06350    0.28458254 Ag   -0.01243   -0.07229    0.39218255 Ag   -0.01892    0.01847    0.37482256 Ag    0.02040   -0.27593   -0.36218257 Ag   -0.02462   -0.17242   -0.10205258 Ag   -0.05039   -0.32499   -0.12306259 Ag   -0.19395   -0.27895   -0.11582260 Ag   -0.06840   -0.36494   -0.15109261 Ag    0.20397   -0.18491   -0.12850262 Ag   -0.04869   -0.16855    0.02502263 Ag    0.12480   -0.10564   -0.06215264 Ag    0.14599   -0.10866   -0.26237265 Ag   -0.13120    0.18946   -0.31030266 Ag   -0.08908    0.07023    0.08742267 Ag    0.09214    0.07473   -0.31373268 Ag   -0.01976   -0.05777   -0.35604269 Ag   -0.02123    0.05533   -0.40448270 Ag    0.01165    0.01232    0.64899271 Ag    0.16357   -0.07961    0.45988272 Ag   -0.08199    0.06297    0.47768273 Ag   -0.09564    0.10912    0.41133274 Ag    0.22789    0.03785    0.03826275 Ag   -0.00466    0.03571    0.60337276 Ag    0.09981    0.28662    0.45082277 Ag   -0.07745    0.06102    0.40051278 Ag    0.00059    0.20623    0.57316279 Ag   -0.00305   -0.02883   -0.66973280 Ag   -0.00277    0.02802   -0.46446281 Ag   -0.00855    0.00233   -0.43892282 Ag    0.08157    0.00380   -0.44090283 Ag   -0.01263    0.01120   -0.03826284 Ag    0.11220    0.08640   -0.57435285 Ag    0.00804    0.11081   -0.45438286 Ag   -0.03682    0.21637   -0.37518287 Ag    0.04300    0.25825   -0.56864Positions:  0 Ag   15.6055   10.3428   19.7049  1 Ag   18.3716   10.3108   19.7174  2 Ag   21.1201   10.3137   19.6923  3 Ag   23.8920   10.3367   19.7435  4 Ag   14.1836   12.7059   19.7525  5 Ag   16.9639   12.7133   19.7299  6 Ag   19.7521   12.7133   19.7638  7 Ag   22.5373   12.7109   19.7656  8 Ag   25.3044   12.7114   19.7622  9 Ag   12.8030   15.0731   19.7827 10 Ag   15.5851   15.0923   19.7469 11 Ag   18.3579   15.0950   19.7398 12 Ag   21.1373   15.0913   19.7611 13 Ag   23.9080   15.0936   19.7535 14 Ag   26.6889   15.0587   19.7164 15 Ag   11.4220   17.4335   19.7197 16 Ag   14.1938   17.4570   19.7497 17 Ag   16.9829   17.4649   19.7325 18 Ag   19.7473   17.4672   19.7617 19 Ag   22.5116   17.4654   19.7625 20 Ag   25.2933   17.4409   19.7473 21 Ag   28.0812   17.4151   19.7426 22 Ag   10.0648   19.8362   19.7048 23 Ag   12.7991   19.8169   19.7771 24 Ag   15.5879   19.8209   19.7305 25 Ag   18.3732   19.8263   19.7451 26 Ag   21.1293   19.8225   19.7635 27 Ag   23.9018   19.8035   19.7622 28 Ag   26.6922   19.8221   19.6983 29 Ag   29.4457   19.8206   19.7799 30 Ag   11.4210   22.2274   19.7386 31 Ag   14.1911   22.1875   19.7832 32 Ag   16.9828   22.1801   19.7370 33 Ag   19.7484   22.1886   19.7569 34 Ag   22.4996   22.1778   19.7542 35 Ag   25.2943   22.1921   19.7535 36 Ag   28.1295   22.2473   19.7539 37 Ag   12.7992   24.5924   19.7150 38 Ag   15.5819   24.5638   19.7714 39 Ag   18.3552   24.5531   19.7478 40 Ag   21.1301   24.5584   19.7470 41 Ag   23.9022   24.5631   19.7576 42 Ag   26.7401   24.6051   19.7756 43 Ag   14.1477   26.9646   19.7557 44 Ag   16.9672   26.9382   19.7519 45 Ag   19.7479   26.9392   19.7442 46 Ag   22.5340   26.9419   19.7658 47 Ag   25.3399   26.9531   19.7660 48 Ag   15.5809   29.2941   19.8130 49 Ag   18.3631   29.3271   19.8054 50 Ag   21.1273   29.3212   19.7793 51 Ag   23.8972   29.3022   19.7282 52 Ag   16.9633   11.4987   17.0843 53 Ag   19.7441   11.4453   17.0112 54 Ag   22.5340   11.4478   17.0892 55 Ag   15.5449   13.8659   17.0412 56 Ag   18.3452   13.8913   16.9746 57 Ag   21.1545   13.8786   16.9810 58 Ag   23.9633   13.8497   17.0429 59 Ag   14.1696   16.2319   17.0478 60 Ag   16.9447   16.2713   16.9782 61 Ag   19.7433   16.2736   17.0212 62 Ag   22.5448   16.2654   16.9660 63 Ag   25.3576   16.2116   17.0438 64 Ag   12.7789   18.5866   17.0393 65 Ag   15.5627   18.6193   16.9735 66 Ag   18.3595   18.6429   17.0193 67 Ag   21.1309   18.6445   17.0072 68 Ag   23.9309   18.6199   16.9786 69 Ag   26.7443   18.5780   17.0517 70 Ag   11.3979   21.0038   17.0708 71 Ag   14.1737   20.9873   16.9767 72 Ag   16.9774   20.9926   16.9982 73 Ag   19.7525   21.0038   16.9987 74 Ag   22.5213   21.0054   17.0121 75 Ag   25.3264   20.9940   16.9730 76 Ag   28.1124   20.9900   17.0832 77 Ag   12.7496   23.4113   17.0220 78 Ag   15.5707   23.3615   17.0103 79 Ag   18.3779   23.3546   16.9967 80 Ag   21.1242   23.3647   16.9949 81 Ag   23.9253   23.3795   17.0120 82 Ag   26.7504   23.4053   17.0341 83 Ag   14.1395   25.7977   17.0332 84 Ag   16.9691   25.7574   17.0067 85 Ag   19.7434   25.7729   16.9961 86 Ag   22.5189   25.7786   17.0046 87 Ag   25.3529   25.7930   17.0280 88 Ag   15.5741   28.1662   17.0330 89 Ag   18.3672   28.2229   16.9907 90 Ag   21.1322   28.2633   16.9857 91 Ag   23.9145   28.2018   17.0231 92 Ag   18.3396   11.4722   22.4156 93 Ag   21.1390   11.4848   22.4534 94 Ag   23.9172   11.5693   22.3498 95 Ag   14.1711   13.9140   22.3623 96 Ag   16.9262   13.8491   22.5150 97 Ag   19.7363   13.8806   22.5015 98 Ag   22.5657   13.8933   22.5074 99 Ag   15.5369   16.2622   22.5109100 Ag   18.3539   16.2730   22.4924101 Ag   21.1553   16.2690   22.4962102 Ag   23.9355   16.2318   22.5161103 Ag   26.6610   16.2205   22.3848104 Ag   14.1039   18.6031   22.4736105 Ag   16.9593   18.6259   22.4866106 Ag   19.7448   18.6544   22.4936107 Ag   22.5165   18.6272   22.4882108 Ag   25.2837   18.6075   22.5349109 Ag   28.0872   18.5993   22.4061110 Ag   12.7236   21.0140   22.4497111 Ag   15.5591   21.0051   22.4991112 Ag   18.3530   21.0046   22.4932113 Ag   21.1269   20.9954   22.4990114 Ag   23.8980   21.0078   22.4883115 Ag   26.6851   20.9968   22.5265116 Ag   29.4488   21.0151   22.4019117 Ag   14.0768   23.4150   22.4844118 Ag   16.9486   23.3815   22.4907119 Ag   19.7421   23.3454   22.4971120 Ag   22.5278   23.3671   22.5007121 Ag   25.2941   23.4004   22.5152122 Ag   28.0684   23.4247   22.4759123 Ag   15.5222   25.7390   22.4964124 Ag   18.3594   25.7711   22.4903125 Ag   21.1507   25.7576   22.4942126 Ag   23.9255   25.8212   22.5000127 Ag   26.6549   25.8227   22.4592128 Ag   14.2372   28.1136   22.4623129 Ag   16.9760   28.2613   22.5000130 Ag   19.7432   28.2389   22.4966131 Ag   22.5580   28.2084   22.4965132 Ag   18.3262   12.6289   14.3452133 Ag   21.1842   12.6327   14.3314134 Ag   16.8917   14.9968   14.2974135 Ag   19.7499   15.0181   14.2348136 Ag   22.6190   14.9930   14.2708137 Ag   15.4979   17.3566   14.2988138 Ag   18.3394   17.4037   14.2615139 Ag   21.1630   17.4009   14.2381140 Ag   24.0009   17.3551   14.2805141 Ag   14.1098   19.7243   14.2881142 Ag   16.9511   19.7714   14.2986143 Ag   19.7519   19.7875   14.2343144 Ag   22.5527   19.7682   14.2545145 Ag   25.3812   19.7230   14.2770146 Ag   12.7620   22.1482   14.3295147 Ag   15.5428   22.1468   14.2376148 Ag   18.3642   22.1467   14.2657149 Ag   21.1469   22.1463   14.2442150 Ag   23.9603   22.1534   14.2106151 Ag   26.7319   22.1525   14.3434152 Ag   14.1472   24.5666   14.3049153 Ag   16.9611   24.5354   14.2270154 Ag   19.7505   24.5357   14.2531155 Ag   22.5456   24.5344   14.2053156 Ag   25.3526   24.5605   14.2991157 Ag   15.5327   26.9382   14.3290158 Ag   18.3487   26.9182   14.2358159 Ag   21.1601   26.9136   14.2470160 Ag   23.9782   26.9351   14.3305161 Ag   16.9753   29.2786   14.2736162 Ag   19.7503   29.3076   14.2323163 Ag   22.5275   29.2747   14.3242164 Ag   18.3411   12.6678   25.1734165 Ag   21.1896   12.6649   25.1567166 Ag   16.8799   15.0242   25.2331167 Ag   19.7489   15.0449   25.2669168 Ag   22.6075   15.0333   25.2051169 Ag   15.5000   17.3926   25.2254170 Ag   18.3411   17.4280   25.2636171 Ag   21.1650   17.4269   25.2413172 Ag   24.0052   17.3891   25.1917173 Ag   14.1259   19.7574   25.2048174 Ag   16.9489   19.7984   25.2466175 Ag   19.7566   19.8120   25.2543176 Ag   22.5544   19.7959   25.2192177 Ag   25.3868   19.7614   25.2225178 Ag   12.8012   22.1720   25.2020179 Ag   15.5492   22.1765   25.2707180 Ag   18.3541   22.1738   25.2488181 Ag   21.1429   22.1820   25.2337182 Ag   23.9626   22.1815   25.2591183 Ag   26.7418   22.1884   25.1859184 Ag   14.1677   24.5916   25.2261185 Ag   16.9637   24.5635   25.2715186 Ag   19.7517   24.5652   25.2401187 Ag   22.5512   24.5544   25.2705188 Ag   25.3708   24.6037   25.1866189 Ag   15.5283   26.9722   25.1679190 Ag   18.3547   26.9369   25.2542191 Ag   21.1645   26.9338   25.2545192 Ag   23.9543   26.9525   25.2242193 Ag   16.9770   29.2997   25.2155194 Ag   19.7474   29.3272   25.3001195 Ag   22.5167   29.3021   25.2663196 Ag   18.3603   13.8578   11.6076197 Ag   21.1543   13.8584   11.6100198 Ag   16.9159   16.2393   11.5727199 Ag   19.7500   16.2555   11.4309200 Ag   22.5829   16.2389   11.5669201 Ag   15.5241   18.6170   11.5576202 Ag   18.3348   18.6433   11.4708203 Ag   21.1636   18.6426   11.4745204 Ag   23.9704   18.6133   11.5660205 Ag   14.1419   21.0189   11.6466206 Ag   16.9285   21.0286   11.4688207 Ag   19.7540   21.0205   11.5100208 Ag   22.5773   21.0268   11.4920209 Ag   25.3437   21.0311   11.5880210 Ag   15.5086   23.4585   11.5654211 Ag   18.3282   23.4111   11.4803212 Ag   21.1607   23.4164   11.5058213 Ag   24.0097   23.4490   11.5307214 Ag   16.8821   25.8360   11.5188215 Ag   19.7445   25.8050   11.4854216 Ag   22.6139   25.8180   11.5205217 Ag   18.3074   28.2100   11.5797218 Ag   21.1769   28.1783   11.5837219 Ag   18.3363   13.8624   27.8963220 Ag   21.1366   13.8531   27.8959221 Ag   16.9066   16.2409   27.9326222 Ag   19.7366   16.2543   28.0731223 Ag   22.5734   16.2353   27.9394224 Ag   15.5281   18.6172   27.9403225 Ag   18.3345   18.6392   28.0332226 Ag   21.1518   18.6382   28.0248227 Ag   23.9762   18.6155   27.9314228 Ag   14.1530   21.0155   27.8581229 Ag   16.9209   21.0225   28.0176230 Ag   19.7512   21.0235   27.9939231 Ag   22.5759   21.0336   28.0108232 Ag   25.3595   21.0365   27.9058233 Ag   15.5120   23.4303   27.9538234 Ag   18.3282   23.4102   28.0143235 Ag   21.1516   23.4199   27.9917236 Ag   24.0100   23.4646   27.9649237 Ag   16.8826   25.8125   27.9790238 Ag   19.7525   25.8104   28.0084239 Ag   22.6211   25.8444   27.9830240 Ag   18.3270   28.1744   27.9123241 Ag   21.1834   28.2152   27.9169242 Ag   19.7548   14.9997    8.8655243 Ag   18.2726   17.3625    8.7696244 Ag   21.2277   17.3501    8.7899245 Ag   16.8529   19.7782    8.7719246 Ag   19.7406   19.7632    8.8029247 Ag   22.6345   19.7192    8.7800248 Ag   18.2659   22.1472    8.7465249 Ag   21.1769   22.1490    8.7563250 Ag   23.9822   22.1327    8.8283251 Ag   16.8895   24.5132    8.8252252 Ag   19.7346   24.5413    8.6859253 Ag   22.5969   24.5700    8.8351254 Ag   18.3553   26.9586    8.8603255 Ag   21.1524   26.9573    8.8445256 Ag   19.7581   15.0017   30.6409257 Ag   18.2703   17.3563   30.7053258 Ag   21.2340   17.3440   30.7350259 Ag   16.8529   19.7760   30.6876260 Ag   19.7438   19.7623   30.6988261 Ag   22.6345   19.7150   30.7452262 Ag   18.2659   22.1457   30.7377263 Ag   21.1818   22.1500   30.7535264 Ag   23.9781   22.1307   30.6972265 Ag   16.8839   24.5158   30.6615266 Ag   19.7351   24.5436   30.8128267 Ag   22.5978   24.5734   30.6790268 Ag   18.3519   26.9578   30.6629269 Ag   21.1512   26.9562   30.6409270 Ag   19.7336   16.2468    6.1862271 Ag   18.2851   18.5999    6.1268272 Ag   21.1823   18.6157    6.1226273 Ag   16.9405   21.0065    6.1212274 Ag   19.7475   21.0251    5.9976275 Ag   22.5796   21.0220    6.1728276 Ag   18.2831   23.4341    6.1277277 Ag   21.1886   23.4380    6.1099278 Ag   19.7539   25.8166    6.1943279 Ag   19.7620   16.2434   33.3068280 Ag   18.3133   18.6066   33.3720281 Ag   21.2074   18.6093   33.3783282 Ag   16.9611   21.0153   33.3746283 Ag   19.7612   21.0229   33.5046284 Ag   22.5853   21.0164   33.3295285 Ag   18.3020   23.4352   33.3709286 Ag   21.1993   23.4283   33.3952287 Ag   19.7537   25.8141   33.3094                   .------------------------------------------------------------------------------.                    /|                                                                              |                   / |                                                                              |                  /  |                                                                              |                 /   |                                                                              |                /    |                                                                              |               /     |                                                                              |              /      |                                                                              |             /       |                                                                              |            /        |                                                                              |           /         |                                                                              |          /          |                                             Ag                               |         /           |                                        Ag     Ag                             |        /            |                                          Ag     Ag                           |       /             |                                   Ag            Ag                           |      /              |                                     Ag     AAg     Ag                        |     /               |                                       AAg Ag  Ag Ag Ag                       |    /                |                                      Ag     Ag     Ag                        |   *                 |                                  Ag      Ag   AgAg   Ag                      |   |                 |                                 Ag  Ag Ag  Ag Ag     Ag                      |   |                 |                             Ag    Agg Ag Ag     Ag     Ag                    |   |                 |                               Ag    Agg    Agg    Ag     Ag                  |   |                 |                               Ag       Ag     Ag  Ag                         |   |                 |                          Ag    Agg    Agg    Agg    Agg    Ag                |   |                 |                            Ag     Ag     Ag     Ag     Ag    Ag              |   |                 |                              Ag   AgAg  Ag Ag     Ag    Agg    Ag            |   |                 |                              Ag     Ag     Ag     Ag                         |   |                 |                         Ag     Ag     Ag     Ag     Ag    Agg    Ag          |   |                 |                           Ag     Ag     Ag     Ag     Ag    Agg              |   |                 |                       Ag    Ag   AgAg   AgAg     Ag     Ag     Ag            |   |                 |                             Ag     Ag     Ag     Ag     Ag                   |   |                 |                  Ag    Ag     Ag     Ag     Ag     Ag     Ag     Ag          |   |                 |                    Ag     Ag    Ag     Ag     Ag     Ag     Ag               |   |                 |                      Ag         Ag Ag  AgAg   AgAg     Ag     Ag             |   |                 |                      Ag     Ag    Agg    Ag     Ag     Ag                    |   |                 |                        Ag     Ag    Agg    Ag     Ag     Ag                  |   |                 |                          Ag     Ag     Ag Ag Ag  Ag Ag     Ag                |   |                 |                          Ag     Ag   AAg    AAg    Ag                        |   |                 |                            Ag     Ag     Ag    Agg    Ag                     |   |                 |                              Ag Ag  Ag Ag Agg Ag  Ag Ag                      |   |                 |                             Ag Ag Ag     Ag     Ag     Ag                    |   |                 |                                     AgAg     Ag    Ag                        |   |                 |                              Ag  Ag Ag  Ag Ag     Ag                         |   |                 |                                 Ag    AAg    Agg    Ag                       |   |                 |                                  AAg     Ag Ag  Ag                           |   |                 |                                        Ag     Ag                             |   |                 |                                     Ag     Ag                                |   |                 |                                   Ag  Ag Ag     Ag                           |   |                 |                                     Ag     Ag                                |   |                 .------------------------------------------------------------------------------.   |                /                                        Ag                                    /    |               /                                                                              /     |              /                                                                              /      |             /                                                                              /       |            /                                                                              /        |           /                                                                              /         |          /                                                                              /          |         /                                                                              /           |        /                                                                              /            |       /                                                                              /             |      /                                                                              /              |     /                                                                              /               |    /                                                                              /                |   /                                                                              /                 |  /                                                                              /                  | /                                                                              /                   |/                                                                              /                    *------------------------------------------------------------------------------*                    Unit Cell:           Periodic     X           Y           Z      Points  Spacing  --------------------------------------------------------------------  1. axis:    yes   32.000000    0.000000    0.000000   216     0.1481  2. axis:    yes    0.000000   30.000000    0.000000   200     0.1500  3. axis:    yes    0.000000    0.000000   40.000000   272     0.1471Ag-setup:  name   : Silver  id     : f953609fccf8aad4cc715c8d48b1fa33  Z      : 47  valence: 11  core   : 36  charge : 0.0  file   : /soft/apps/gpaw-setups-0.6.6300/Ag.oldPBE.gz  cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2  valence states:            energy   radius    5s(1)   -4.401   1.296    5p(0)   -0.738   1.296    4d(10)  -7.446   1.296    *s      22.811   1.296    *p      26.473   1.296    *d      19.766   1.296Using partial waves for Ag as LCAO basisUsing the oldPBE Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge:      0.000000Fermi Temperature: 0.010000Mode:              fdEigensolver:       <gpaw.eigensolvers.rmm_diis.RMM_DIIS instance at 0xa53acd28>                   (3 nearest neighbors central finite-difference stencil)Poisson Solver:    GaussSeidel                    (Mehrstellen finite-difference stencil)Interpolation:     6th OrderReference Energy:  -41644188.730508Gamma Point CalculationTotal number of cores used: 16384Domain Decomposition: 8 x 8 x 8Parallelization over states: 32Parallel eigensolver using ScaLAPACK/BLACS:  4 x 4 grid with 32 x 32 blocksize1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter:           0.15Pulay Mixing with 4 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom:           0.001 eV / atomIntegral of Absolute Density Change:    0.0001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation:         2048Bands to Converge:                      Occupied States OnlyNumber of Valence Electrons:            3168                     log10-error:    Total        Iterations:           Time      WFS    Density  Energy       Fermi  Poissoniter:   1  08:07:37  -0.6            -731.25225   131    51     iter:   2  08:08:57  +0.0   -1.2     -2769.14701  212    51     iter:   3  08:10:21  -0.6   -1.0     -2056.67583  45     61     iter:   4  08:11:45  -1.1   -1.1     -1174.95485  36     62     iter:   5  08:13:07  -1.4   -1.3     -996.89135   48     58     iter:   6  08:14:31  -1.1   -1.3     -1410.27120  338    61     iter:   7  08:15:56  -0.9   -1.0     -1183.90609  263    64     iter:   8  08:17:17  -1.5   -1.2     -890.24885   87     55     iter:   9  08:18:39  -2.0   -1.4     -794.54946   16     54     iter:  10  08:20:01  -2.2   -1.5     -791.51751   35     57     iter:  11  08:21:25  -1.7   -1.5     -924.73126   162    61     iter:  12  08:22:47  -1.9   -1.2     -704.49658   111    58     iter:  13  08:24:05  -2.8   -1.7     -671.73396   5      44     iter:  14  08:25:17  -2.6   -1.9     -667.63673   23     29     iter:  15  08:26:32  -2.4   -1.8     -664.77491   25     36     iter:  16  08:27:48  -3.0   -1.9     -661.13105   25     40     iter:  17  08:29:08  -2.7   -2.0     -685.42373   20     49     iter:  18  08:30:28  -2.9   -1.7     -661.69044   4      52     iter:  19  08:31:47  -3.2   -2.0     -664.26600   23     47     iter:  20  08:33:06  -3.4   -2.0     -661.32239   22     47     iter:  21  08:34:21  -3.8   -2.1     -657.02543   7      37     iter:  22  08:35:35  -4.3   -2.3     -655.83690   6      34     iter:  23  08:36:50  -4.5   -2.4     -656.07464   4      36     iter:  24  08:38:04  -4.5   -2.4     -655.97480   3      34     iter:  25  08:39:16  -4.5   -2.5     -655.64656   8      29     iter:  26  08:40:28  -4.2   -2.6     -656.89187   9      28     iter:  27  08:41:42  -4.4   -2.4     -655.95492   4      33     iter:  28  08:42:56  -4.8   -2.5     -655.60016   5      33     iter:  29  08:44:07  -5.3   -2.6     -655.36245   3      25     iter:  30  08:45:15  -5.4   -2.8     -655.34520   4      17     iter:  31  08:46:23  -5.3   -2.9     -655.42947   4      18     iter:  32  08:47:35  -5.0   -2.9     -655.72624   3      26     iter:  33  08:48:49  -4.8   -2.6     -655.86721   5      33     iter:  34  08:50:01  -5.1   -2.6     -655.39110   3      29     iter:  35  08:51:09  -5.5   -3.0     -655.31865   4      16     iter:  36  08:52:14  -6.3   -3.2     -655.31427   2      10     iter:  37  08:53:21  -6.1   -3.2     -655.32814   3      14     iter:  38  08:54:31  -5.9   -3.2     -655.38786   3      21     iter:  39  08:55:40  -5.8   -3.0     -655.34962   3      22     iter:  40  08:56:48  -5.6   -3.1     -655.35133   3      16     iter:  41  08:57:55  -5.9   -3.1     -655.32322   3      15     iter:  42  08:59:01  -6.6   -3.4     -655.30640   3      10     iter:  43  09:00:05  -7.2   -3.5     -655.30503   2      6      iter:  44  09:01:11  -6.7   -3.6     -655.31830   2      10     iter:  45  09:02:16  -6.5   -3.5     -655.31796   2      10     iter:  46  09:03:22  -6.4   -3.5     -655.30857   3      10     iter:  47  09:04:28  -6.3   -3.5     -655.32337   3      12     iter:  48  09:05:33  -6.8   -3.4     -655.31050   3      10     iter:  49  09:06:37  -7.7   -3.9     -655.30831   2      4      iter:  50  09:07:40  -8.1   -4.0     -655.29959   2      2      iter:  51  09:08:43  -7.7   -4.1     -655.31183   2      3      iter:  52  09:09:46  -7.8   -4.1     -655.30278   2      3      iter:  53  09:10:49  -7.5   -4.2     -655.30712   2      5      iter:  54  09:11:52  -8.0   -4.1     -655.30519   2      2      iter:  55  09:12:55  -8.6   -4.4     -655.30864   2      2      iter:  56  09:13:57  -9.1   -4.9     -655.30989   2      1      ------------------------------------Converged After 56 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -41644188.73051)-------------------------Kinetic:       -1964.08961Potential:     +1589.65261External:        +0.00000XC:            -304.94361Entropy (-ST):   -0.03778Local:          +24.08961-------------------------Free Energy:   -655.32878Zero Kelvin:   -655.30989Fermi Level: -2.60149 Band   Eigenvalues  Occupancy   0     -9.60669     2.00000   1     -9.32074     2.00000   2     -9.19213     2.00000   3     -9.13156     2.00000   4     -9.09473     2.00000   5     -8.90587     2.00000   6     -8.85227     2.00000   7     -8.84188     2.00000   8     -8.80045     2.00000   9     -8.79615     2.00000  10     -8.79451     2.00000  11     -8.77039     2.00000  12     -8.76076     2.00000  13     -8.71531     2.00000  14     -8.71084     2.00000  15     -8.70329     2.00000  16     -8.70242     2.00000  17     -8.68205     2.00000  18     -8.67476     2.00000  19     -8.66754     2.00000  20     -8.66722     2.00000  21     -8.65993     2.00000  22     -8.64445     2.00000  23     -8.63318     2.00000  24     -8.62337     2.00000  25     -8.61824     2.00000  26     -8.60742     2.00000  27     -8.60642     2.00000  28     -8.60312     2.00000  29     -8.60043     2.00000  30     -8.59885     2.00000  31     -8.59112     2.00000  32     -8.56590     2.00000  33     -8.53836     2.00000  34     -8.52225     2.00000  35     -8.51567     2.00000  36     -8.50804     2.00000  37     -8.50455     2.00000  38     -8.49658     2.00000  39     -8.49196     2.00000  40     -8.48754     2.00000  41     -8.47987     2.00000  42     -8.47345     2.00000  43     -8.46728     2.00000  44     -8.46330     2.00000  45     -8.46060     2.00000  46     -8.45984     2.00000  47     -8.45742     2.00000  48     -8.45469     2.00000  49     -8.45247     2.00000  50     -8.44982     2.00000  51     -8.44243     2.00000  52     -8.43154     2.00000  53     -8.42323     2.00000  54     -8.41718     2.00000  55     -8.41559     2.00000  56     -8.41226     2.00000  57     -8.40510     2.00000  58     -8.40200     2.00000  59     -8.39998     2.00000  60     -8.38917     2.00000  61     -8.38651     2.00000  62     -8.38292     2.00000  63     -8.37611     2.00000  64     -8.37268     2.00000  65     -8.36857     2.00000  66     -8.35927     2.00000  67     -8.35298     2.00000  68     -8.34840     2.00000  69     -8.33938     2.00000  70     -8.33556     2.00000  71     -8.32946     2.00000  72     -8.32174     2.00000  73     -8.31783     2.00000  74     -8.31590     2.00000  75     -8.31363     2.00000  76     -8.31057     2.00000  77     -8.29785     2.00000  78     -8.29586     2.00000  79     -8.28830     2.00000  80     -8.28380     2.00000  81     -8.28083     2.00000  82     -8.27742     2.00000  83     -8.26359     2.00000  84     -8.25702     2.00000  85     -8.25222     2.00000  86     -8.24755     2.00000  87     -8.24089     2.00000  88     -8.23502     2.00000  89     -8.23466     2.00000  90     -8.23169     2.00000  91     -8.22919     2.00000  92     -8.22650     2.00000  93     -8.22009     2.00000  94     -8.21546     2.00000  95     -8.20697     2.00000  96     -8.20344     2.00000  97     -8.20305     2.00000  98     -8.19964     2.00000  99     -8.19876     2.00000 100     -8.19741     2.00000 101     -8.19376     2.00000 102     -8.19093     2.00000 103     -8.18880     2.00000 104     -8.18601     2.00000 105     -8.18374     2.00000 106     -8.18107     2.00000 107     -8.17577     2.00000 108     -8.16892     2.00000 109     -8.16138     2.00000 110     -8.15592     2.00000 111     -8.15435     2.00000 112     -8.15004     2.00000 113     -8.14825     2.00000 114     -8.14429     2.00000 115     -8.14206     2.00000 116     -8.13888     2.00000 117     -8.13823     2.00000 118     -8.13594     2.00000 119     -8.13249     2.00000 120     -8.12990     2.00000 121     -8.12830     2.00000 122     -8.12354     2.00000 123     -8.11922     2.00000 124     -8.11845     2.00000 125     -8.11463     2.00000 126     -8.11315     2.00000 127     -8.10943     2.00000 128     -8.10822     2.00000 129     -8.10271     2.00000 130     -8.09866     2.00000 131     -8.09615     2.00000 132     -8.08912     2.00000 133     -8.08800     2.00000 134     -8.07969     2.00000 135     -8.07795     2.00000 136     -8.07580     2.00000 137     -8.07373     2.00000 138     -8.07024     2.00000 139     -8.06559     2.00000 140     -8.06472     2.00000 141     -8.06168     2.00000 142     -8.05917     2.00000 143     -8.05747     2.00000 144     -8.05280     2.00000 145     -8.05208     2.00000 146     -8.04769     2.00000 147     -8.04687     2.00000 148     -8.04185     2.00000 149     -8.04008     2.00000 150     -8.03738     2.00000 151     -8.03336     2.00000 152     -8.02457     2.00000 153     -8.02299     2.00000 154     -8.02127     2.00000 155     -8.01277     2.00000 156     -8.01109     2.00000 157     -8.01027     2.00000 158     -8.00601     2.00000 159     -8.00425     2.00000 160     -8.00090     2.00000 161     -7.99920     2.00000 162     -7.99889     2.00000 163     -7.99543     2.00000 164     -7.99241     2.00000 165     -7.99011     2.00000 166     -7.98861     2.00000 167     -7.98538     2.00000 168     -7.98424     2.00000 169     -7.97989     2.00000 170     -7.97721     2.00000 171     -7.97472     2.00000 172     -7.97421     2.00000 173     -7.97198     2.00000 174     -7.97039     2.00000 175     -7.96885     2.00000 176     -7.96549     2.00000 177     -7.96235     2.00000 178     -7.96041     2.00000 179     -7.95762     2.00000 180     -7.95515     2.00000 181     -7.95350     2.00000 182     -7.95010     2.00000 183     -7.94629     2.00000 184     -7.94489     2.00000 185     -7.94281     2.00000 186     -7.94095     2.00000 187     -7.93653     2.00000 188     -7.93470     2.00000 189     -7.92930     2.00000 190     -7.92869     2.00000 191     -7.92734     2.00000 192     -7.92633     2.00000 193     -7.92265     2.00000 194     -7.92105     2.00000 195     -7.92069     2.00000 196     -7.91854     2.00000 197     -7.91639     2.00000 198     -7.91181     2.00000 199     -7.90745     2.00000 200     -7.90580     2.00000 201     -7.90336     2.00000 202     -7.90179     2.00000 203     -7.89974     2.00000 204     -7.89650     2.00000 205     -7.89619     2.00000 206     -7.89170     2.00000 207     -7.89034     2.00000 208     -7.88789     2.00000 209     -7.88515     2.00000 210     -7.88117     2.00000 211     -7.87840     2.00000 212     -7.87587     2.00000 213     -7.87375     2.00000 214     -7.87334     2.00000 215     -7.86976     2.00000 216     -7.86863     2.00000 217     -7.86711     2.00000 218     -7.86590     2.00000 219     -7.86265     2.00000 220     -7.86032     2.00000 221     -7.85632     2.00000 222     -7.85439     2.00000 223     -7.85228     2.00000 224     -7.85110     2.00000 225     -7.84752     2.00000 226     -7.84298     2.00000 227     -7.84173     2.00000 228     -7.83977     2.00000 229     -7.83701     2.00000 230     -7.83574     2.00000 231     -7.83225     2.00000 232     -7.82887     2.00000 233     -7.82522     2.00000 234     -7.82451     2.00000 235     -7.82018     2.00000 236     -7.81870     2.00000 237     -7.81632     2.00000 238     -7.81330     2.00000 239     -7.80970     2.00000 240     -7.80658     2.00000 241     -7.80445     2.00000 242     -7.80230     2.00000 243     -7.79973     2.00000 244     -7.79805     2.00000 245     -7.79638     2.00000 246     -7.79548     2.00000 247     -7.79166     2.00000 248     -7.79129     2.00000 249     -7.78883     2.00000 250     -7.78553     2.00000 251     -7.78448     2.00000 252     -7.78194     2.00000 253     -7.77865     2.00000 254     -7.77649     2.00000 255     -7.77455     2.00000 256     -7.77259     2.00000 257     -7.77119     2.00000 258     -7.76636     2.00000 259     -7.76333     2.00000 260     -7.76255     2.00000 261     -7.76110     2.00000 262     -7.75878     2.00000 263     -7.75724     2.00000 264     -7.75384     2.00000 265     -7.75090     2.00000 266     -7.74955     2.00000 267     -7.74784     2.00000 268     -7.74693     2.00000 269     -7.74153     2.00000 270     -7.74059     2.00000 271     -7.73475     2.00000 272     -7.73437     2.00000 273     -7.73275     2.00000 274     -7.73090     2.00000 275     -7.73023     2.00000 276     -7.72798     2.00000 277     -7.72559     2.00000 278     -7.72325     2.00000 279     -7.72264     2.00000 280     -7.71946     2.00000 281     -7.71940     2.00000 282     -7.71684     2.00000 283     -7.71460     2.00000 284     -7.71431     2.00000 285     -7.71150     2.00000 286     -7.70639     2.00000 287     -7.70412     2.00000 288     -7.70284     2.00000 289     -7.70133     2.00000 290     -7.69778     2.00000 291     -7.69732     2.00000 292     -7.69449     2.00000 293     -7.69105     2.00000 294     -7.68870     2.00000 295     -7.68614     2.00000 296     -7.68502     2.00000 297     -7.68273     2.00000 298     -7.67918     2.00000 299     -7.67775     2.00000 300     -7.67587     2.00000 301     -7.67480     2.00000 302     -7.67017     2.00000 303     -7.66930     2.00000 304     -7.66626     2.00000 305     -7.66514     2.00000 306     -7.66259     2.00000 307     -7.66132     2.00000 308     -7.65720     2.00000 309     -7.65600     2.00000 310     -7.65434     2.00000 311     -7.65296     2.00000 312     -7.64949     2.00000 313     -7.64770     2.00000 314     -7.64495     2.00000 315     -7.64340     2.00000 316     -7.64081     2.00000 317     -7.64034     2.00000 318     -7.63806     2.00000 319     -7.63542     2.00000 320     -7.63361     2.00000 321     -7.63053     2.00000 322     -7.62710     2.00000 323     -7.62639     2.00000 324     -7.62513     2.00000 325     -7.62247     2.00000 326     -7.62036     2.00000 327     -7.61901     2.00000 328     -7.61668     2.00000 329     -7.61537     2.00000 330     -7.61239     2.00000 331     -7.61064     2.00000 332     -7.60913     2.00000 333     -7.60719     2.00000 334     -7.60490     2.00000 335     -7.60247     2.00000 336     -7.59886     2.00000 337     -7.59778     2.00000 338     -7.59687     2.00000 339     -7.59620     2.00000 340     -7.59473     2.00000 341     -7.59379     2.00000 342     -7.59191     2.00000 343     -7.58981     2.00000 344     -7.58771     2.00000 345     -7.58539     2.00000 346     -7.58192     2.00000 347     -7.58103     2.00000 348     -7.57810     2.00000 349     -7.57491     2.00000 350     -7.57453     2.00000 351     -7.57155     2.00000 352     -7.57048     2.00000 353     -7.56863     2.00000 354     -7.56699     2.00000 355     -7.56618     2.00000 356     -7.56252     2.00000 357     -7.56125     2.00000 358     -7.55849     2.00000 359     -7.55645     2.00000 360     -7.55431     2.00000 361     -7.55141     2.00000 362     -7.55121     2.00000 363     -7.54899     2.00000 364     -7.54844     2.00000 365     -7.54472     2.00000 366     -7.54391     2.00000 367     -7.53884     2.00000 368     -7.53713     2.00000 369     -7.53407     2.00000 370     -7.53136     2.00000 371     -7.53049     2.00000 372     -7.52755     2.00000 373     -7.52541     2.00000 374     -7.52217     2.00000 375     -7.52011     2.00000 376     -7.51559     2.00000 377     -7.51336     2.00000 378     -7.51131     2.00000 379     -7.51009     2.00000 380     -7.50660     2.00000 381     -7.50212     2.00000 382     -7.49856     2.00000 383     -7.49725     2.00000 384     -7.49610     2.00000 385     -7.49475     2.00000 386     -7.49288     2.00000 387     -7.49040     2.00000 388     -7.48779     2.00000 389     -7.48469     2.00000 390     -7.48180     2.00000 391     -7.48076     2.00000 392     -7.47603     2.00000 393     -7.47393     2.00000 394     -7.47220     2.00000 395     -7.47066     2.00000 396     -7.46860     2.00000 397     -7.46684     2.00000 398     -7.46534     2.00000 399     -7.46028     2.00000 400     -7.45833     2.00000 401     -7.45692     2.00000 402     -7.45482     2.00000 403     -7.45392     2.00000 404     -7.45129     2.00000 405     -7.44965     2.00000 406     -7.44775     2.00000 407     -7.44608     2.00000 408     -7.44310     2.00000 409     -7.44116     2.00000 410     -7.43683     2.00000 411     -7.43498     2.00000 412     -7.43276     2.00000 413     -7.43165     2.00000 414     -7.42967     2.00000 415     -7.42765     2.00000 416     -7.42607     2.00000 417     -7.42315     2.00000 418     -7.42168     2.00000 419     -7.41753     2.00000 420     -7.41640     2.00000 421     -7.41491     2.00000 422     -7.41276     2.00000 423     -7.40890     2.00000 424     -7.40818     2.00000 425     -7.40735     2.00000 426     -7.40664     2.00000 427     -7.40212     2.00000 428     -7.39982     2.00000 429     -7.39792     2.00000 430     -7.39511     2.00000 431     -7.39140     2.00000 432     -7.38995     2.00000 433     -7.38738     2.00000 434     -7.38512     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 -0.25554     0.000001712     -0.23052     0.000001713     -0.20723     0.000001714     -0.19843     0.000001715     -0.18498     0.000001716     -0.16740     0.000001717     -0.16415     0.000001718     -0.14222     0.000001719     -0.10341     0.000001720     -0.08172     0.000001721     -0.07661     0.000001722     -0.07081     0.000001723     -0.06023     0.000001724     -0.04311     0.000001725     -0.01651     0.000001726      0.00654     0.000001727      0.03386     0.000001728      0.04345     0.000001729      0.07707     0.000001730      0.08146     0.000001731      0.09536     0.000001732      0.10323     0.000001733      0.13253     0.000001734      0.14589     0.000001735      0.14952     0.000001736      0.17757     0.000001737      0.18510     0.000001738      0.20630     0.000001739      0.22192     0.000001740      0.23637     0.000001741      0.25246     0.000001742      0.26966     0.000001743      0.28075     0.000001744      0.29568     0.000001745      0.29910     0.000001746      0.30841     0.000001747      0.32901     0.000001748      0.33702     0.000001749      0.34359     0.000001750      0.36387     0.000001751      0.37343     0.000001752      0.39741     0.000001753      0.40349     0.000001754      0.41837     0.000001755      0.44658     0.000001756      0.45658     0.000001757      0.47731     0.000001758      0.49121     0.000001759      0.52100     0.000001760      0.54071     0.000001761      0.55769     0.000001762      0.56194     0.000001763      0.59147     0.000001764      0.62132     0.000001765      0.62982     0.000001766      0.66211     0.000001767      0.66977     0.000001768      0.69236     0.000001769      0.70922     0.000001770      0.72182     0.000001771      0.74034     0.000001772      0.74915     0.000001773      0.76408     0.000001774      0.79021     0.000001775      0.80796     0.000001776      0.82350     0.000001777      0.83973     0.000001778      0.86236     0.000001779      0.87788     0.000001780      0.89526     0.000001781      0.91354     0.000001782      0.92021     0.000001783      0.93109     0.000001784      0.94549     0.000001785      0.96624     0.000001786      0.97529     0.000001787      0.99537     0.000001788      1.00905     0.000001789      1.02225     0.000001790      1.03290     0.000001791      1.05279     0.000001792      1.07289     0.000001793      1.07506     0.000001794      1.08141     0.000001795      1.12284     0.000001796      1.13609     0.000001797      1.14501     0.000001798      1.16915     0.000001799      1.17740     0.000001800      1.19235     0.000001801      1.21026     0.000001802      1.24106     0.000001803      1.24332     0.000001804      1.25624     0.000001805      1.27855     0.000001806      1.28874     0.000001807      1.29739     0.000001808      1.32799     0.000001809      1.34002     0.000001810      1.36489     0.000001811      1.36606     0.000001812      1.37192     0.000001813      1.38865     0.000001814      1.40597     0.000001815      1.41966     0.000001816      1.43310     0.000001817      1.44871     0.000001818      1.45466     0.000001819      1.46577     0.000001820      1.47313     0.000001821      1.48846     0.000001822      1.50470     0.000001823      1.50671     0.000001824      1.52132     0.000001825      1.53459     0.000001826      1.53567     0.000001827      1.54879     0.000001828      1.56855     0.000001829      1.57977     0.000001830      1.58309     0.000001831      1.59792     0.000001832      1.59947     0.000001833      1.61353     0.000001834      1.61443     0.000001835      1.62181     0.000001836      1.62729     0.000001837      1.64525     0.000001838      1.65905     0.000001839      1.66125     0.000001840      1.67353     0.000001841      1.68232     0.000001842      1.68783     0.000001843      1.69517     0.000001844      1.70434     0.000001845      1.72008     0.000001846      1.72788     0.000001847      1.73226     0.000001848      1.74664     0.000001849      1.75501     0.000001850      1.77033     0.000001851      1.78094     0.000001852      1.78439     0.000001853      1.79082     0.000001854      1.80291     0.000001855      1.81304     0.000001856      1.82108     0.000001857      1.83032     0.000001858      1.83251     0.000001859      1.84195     0.000001860      1.85196     0.000001861      1.85995     0.000001862      1.86573     0.000001863      1.86878     0.000001864      1.87570     0.000001865      1.89274     0.000001866      1.89570     0.000001867      1.90004     0.000001868      1.91045     0.000001869      1.92130     0.000001870      1.93104     0.000001871      1.93351     0.000001872      1.94613     0.000001873      1.94657     0.000001874      1.95539     0.000001875      1.97456     0.000001876      1.98549     0.000001877      1.99179     0.000001878      1.99622     0.000001879      2.00530     0.000001880      2.01319     0.000001881      2.02159     0.000001882      2.02356     0.000001883      2.03745     0.000001884      2.05351     0.000001885      2.06453     0.000001886      2.07449     0.000001887      2.08638     0.000001888      2.10499     0.000001889      2.11302     0.000001890      2.11498     0.000001891      2.11601     0.000001892      2.12915     0.000001893      2.13450     0.000001894      2.14769     0.000001895      2.15322     0.000001896      2.16250     0.000001897      2.16695     0.000001898      2.18060     0.000001899      2.19464     0.000001900      2.19966     0.000001901      2.20766     0.000001902      2.22591     0.000001903      2.23510     0.000001904      2.24252     0.000001905      2.25362     0.000001906      2.26861     0.000001907      2.27584     0.000001908      2.27862     0.000001909      2.28786     0.000001910      2.29451     0.000001911      2.30193     0.000001912      2.30274     0.000001913      2.32547     0.000001914      2.33670     0.000001915      2.34177     0.000001916      2.35088     0.000001917      2.35407     0.000001918      2.36622     0.000001919      2.37557     0.000001920      2.39558     0.000001921      2.39602     0.000001922      2.41373     0.000001923      2.41459     0.000001924      2.42635     0.000001925      2.44073     0.000001926      2.44428     0.000001927      2.44790     0.000001928      2.45454     0.000001929      2.47995     0.000001930      2.48820     0.000001931      2.49090     0.000001932      2.50747     0.000001933      2.50748     0.000001934      2.52585     0.000001935      2.53418     0.000001936      2.53981     0.000001937      2.54647     0.000001938      2.55245     0.000001939      2.55943     0.000001940      2.57050     0.000001941      2.57387     0.000001942      2.60446     0.000001943      2.61277     0.000001944      2.61606     0.000001945      2.63517     0.000001946      2.63766     0.000001947      2.65637     0.000001948      2.68113     0.000001949      2.68284     0.000001950      2.69216     0.000001951      2.70749     0.000001952      2.71382     0.000001953      2.72373     0.000001954      2.72801     0.000001955      2.74536     0.000001956      2.75071     0.000001957      2.75725     0.000001958      2.76744     0.000001959      2.78519     0.000001960      2.79034     0.000001961      2.80427     0.000001962      2.80916     0.000001963      2.84019     0.000001964      2.85330     0.000001965      2.85650     0.000001966      2.86078     0.000001967      2.86726     0.000001968      2.88226     0.000001969      2.90093     0.000001970      2.90460     0.000001971      2.91082     0.000001972      2.92648     0.000001973      2.93532     0.000001974      2.93674     0.000001975      2.95361     0.000001976      2.96127     0.000001977      2.97540     0.000001978      2.99593     0.000001979      3.01133     0.000001980      3.01592     0.000001981      3.01938     0.000001982      3.03158     0.000001983      3.04509     0.000001984      3.05398     0.000001985      3.06717     0.000001986      3.07435     0.000001987      3.10163     0.000001988      3.10695     0.000001989      3.12035     0.000001990      3.12255     0.000001991      3.13321     0.000001992      3.14319     0.000001993      3.15020     0.000001994      3.16508     0.000001995      3.17191     0.000001996      3.19955     0.000001997      3.20653     0.000001998      3.21154     0.000001999      3.23397     0.000002000      3.25329     0.000002001      3.27706     0.000002002      3.27955     0.000002003      3.28214     0.000002004      3.29075     0.000002005      3.30619     0.000002006      3.33131     0.000002007      3.33811     0.000002008      3.35378     0.000002009      3.36897     0.000002010      3.37178     0.000002011      3.39347     0.000002012      3.40080     0.000002013      3.41717     0.000002014      3.43094     0.000002015      3.43221     0.000002016      3.44492     0.000002017      3.45443     0.000002018      3.46965     0.000002019      3.48356     0.000002020      3.49870     0.000002021      3.51086     0.000002022      3.52572     0.000002023      3.54215     0.000002024      3.54404     0.000002025      3.56505     0.000002026      3.60190     0.000002027      3.60539     0.000002028      3.63037     0.000002029      3.64774     0.000002030      3.65867     0.000002031      3.68658     0.000002032      3.70910     0.000002033      3.71272     0.000002034      3.73288     0.000002035      3.73948     0.000002036      3.77013     0.000002037      3.79489     0.000002038      3.82673     0.000002039      3.82887     0.000002040      3.83175     0.000002041      3.83998     0.000002042      3.88185     0.000002043      3.89369     0.000002044      3.90478     0.000002045      3.94198     0.000002046      4.00203     0.000002047      4.05113     0.00000Total Charge:  0.000000 electronsDipole Moment: [  4.22911084e-01   2.75556494e+02   1.70252615e-01]Forces in eV/Ang:  0 Ag   -0.01540   -0.14327   -0.19513  1 Ag   -0.04972   -0.22340   -0.16922  2 Ag    0.03917   -0.23275   -0.19429  3 Ag    0.06015   -0.19749   -0.08710  4 Ag   -0.06802   -0.21462   -0.08605  5 Ag   -0.04527   -0.22726    0.02028  6 Ag   -0.03765   -0.14844    0.03414  7 Ag    0.07450   -0.23257    0.05076  8 Ag    0.06548   -0.23610    0.04364  9 Ag   -0.10172   -0.11474    0.07837 10 Ag   -0.20500   -0.11188    0.03360 11 Ag    0.08921   -0.15840   -0.03708 12 Ag   -0.04640   -0.13654   -0.04013 13 Ag    0.11872   -0.13740   -0.02882 14 Ag    0.13658   -0.10426   -0.13178 15 Ag   -0.17390   -0.01007   -0.17817 16 Ag   -0.14225   -0.10773   -0.01921 17 Ag   -0.08722   -0.05973   -0.00760 18 Ag   -0.00723   -0.16520    0.01781 19 Ag    0.05743   -0.13556   -0.06764 20 Ag    0.23301   -0.06046    0.01406 21 Ag    0.13181   -0.12674    0.01934 22 Ag   -0.11428    0.05366   -0.22183 23 Ag   -0.20501   -0.04864    0.02678 24 Ag   -0.09605    0.02310   -0.02608 25 Ag   -0.07695    0.03014    0.02147 26 Ag    0.00811   -0.00931    0.00152 27 Ag    0.24693    0.12278   -0.01836 28 Ag    0.15423    0.04877   -0.05697 29 Ag    0.15208   -0.02785    0.06623 30 Ag   -0.18929    0.10661   -0.06310 31 Ag   -0.12428    0.11975    0.07314 32 Ag   -0.15912    0.07224    0.01757 33 Ag   -0.01116    0.09404    0.01647 34 Ag    0.21128    0.10029   -0.02592 35 Ag    0.11186    0.02785    0.00404 36 Ag    0.27775    0.07953    0.09335 37 Ag   -0.10885    0.14751   -0.13852 38 Ag   -0.17248    0.10277    0.07884 39 Ag    0.00933    0.17129    0.00481 40 Ag   -0.00215    0.18761   -0.03563 41 Ag    0.18434    0.14146    0.03343 42 Ag    0.16622    0.16170    0.08016 43 Ag   -0.15160    0.20087   -0.00378 44 Ag   -0.06613    0.20103   -0.02641 45 Ag   -0.03032    0.13871   -0.02590 46 Ag    0.05971    0.18193    0.08695 47 Ag    0.14669    0.15091    0.07625 48 Ag   -0.09177    0.20346    0.16992 49 Ag   -0.05485    0.16650    0.16166 50 Ag    0.06349    0.20892    0.16744 51 Ag    0.03785    0.22922   -0.01489 52 Ag   -0.05831   -0.31493    0.26660 53 Ag    0.00441   -0.23925    0.05547 54 Ag    0.02345   -0.19725    0.28737 55 Ag   -0.08747   -0.25243    0.14388 56 Ag    0.01918   -0.22352   -0.03897 57 Ag    0.10239   -0.20812   -0.00501 58 Ag    0.06740   -0.21475    0.16794 59 Ag   -0.27029   -0.19289    0.17636 60 Ag   -0.05027   -0.18145   -0.05678 61 Ag    0.02652   -0.17283    0.06172 62 Ag    0.10042   -0.18404   -0.10001 63 Ag    0.14263   -0.17570    0.15651 64 Ag   -0.27634   -0.09549    0.16418 65 Ag   -0.16769    0.01012   -0.06561 66 Ag   -0.07892   -0.12172    0.04539 67 Ag    0.12150   -0.14824   -0.00456 68 Ag    0.21355   -0.05588   -0.04526 69 Ag    0.15917   -0.09326    0.15675 70 Ag   -0.25365   -0.05294    0.25295 71 Ag   -0.22321    0.05040   -0.04307 72 Ag   -0.20991    0.07911   -0.00956 73 Ag    0.03166   -0.08443   -0.02883 74 Ag    0.27403    0.01251    0.02164 75 Ag    0.17866   -0.01279   -0.07445 76 Ag    0.18475    0.00644    0.28566 77 Ag   -0.23214    0.10386    0.06720 78 Ag   -0.08547    0.17492    0.02171 79 Ag   -0.23368    0.32781   -0.01716 80 Ag    0.21376    0.32856   -0.01953 81 Ag    0.11686    0.12186    0.00922 82 Ag    0.19024    0.12718    0.13378 83 Ag   -0.17275    0.13651    0.08742 84 Ag   -0.04881    0.15635   -0.00519 85 Ag    0.05577    0.24887   -0.04765 86 Ag    0.02473    0.10713   -0.01429 87 Ag    0.15086    0.19428    0.08163 88 Ag   -0.06250    0.29900    0.14081 89 Ag   -0.07935    0.33976   -0.03718 90 Ag    0.00892    0.26702   -0.06782 91 Ag    0.13470    0.19680    0.05507 92 Ag   -0.02456   -0.19444   -0.31016 93 Ag    0.06148   -0.27852   -0.19663 94 Ag    0.15473   -0.18760   -0.45626 95 Ag   -0.18753   -0.06688   -0.41425 96 Ag   -0.09584   -0.18110    0.02308 97 Ag   -0.08689   -0.15306    0.02425 98 Ag   -0.01693   -0.13136    0.00278 99 Ag   -0.12629   -0.05884    0.01693100 Ag    0.04514   -0.14459   -0.01811101 Ag   -0.14254   -0.17373   -0.01675102 Ag    0.03494   -0.28495    0.01767103 Ag    0.24657   -0.10839   -0.39266104 Ag   -0.17390   -0.06290   -0.10823105 Ag   -0.19803   -0.01948   -0.05149106 Ag   -0.09365   -0.19521    0.00791107 Ag    0.04913    0.03717   -0.03750108 Ag    0.22479    0.02738    0.08902109 Ag    0.14675   -0.03994   -0.29605110 Ag   -0.27452    0.03328   -0.13713111 Ag   -0.27700    0.02280    0.00755112 Ag   -0.24131    0.00757   -0.00921113 Ag    0.08101    0.03198    0.01606114 Ag    0.18956   -0.02231   -0.03377115 Ag    0.14666   -0.01730    0.02586116 Ag    0.08674    0.07271   -0.27143117 Ag   -0.27096    0.11075   -0.04372118 Ag   -0.12714    0.10955   -0.01991119 Ag   -0.04728    0.33777    0.00947120 Ag   -0.02606    0.20164    0.01334121 Ag    0.17988    0.13557    0.00115122 Ag    0.10514    0.09499   -0.09395123 Ag   -0.09176    0.18455   -0.01286124 Ag   -0.00682    0.13122   -0.03100125 Ag   -0.08476    0.20767   -0.01531126 Ag    0.13130    0.22385   -0.03322127 Ag    0.09048    0.16646   -0.13086128 Ag   -0.08289    0.21833   -0.08689129 Ag   -0.05662    0.20320   -0.05068130 Ag    0.06846    0.29555   -0.00785131 Ag    0.06671    0.39816   -0.01703132 Ag   -0.04068   -0.34758    0.28098133 Ag    0.01475   -0.33932    0.29361134 Ag   -0.09016   -0.35132    0.09960135 Ag    0.01780   -0.28674   -0.06176136 Ag    0.09196   -0.34595    0.11634137 Ag   -0.20354   -0.24262    0.10060138 Ag   -0.02499   -0.24864   -0.03466139 Ag   -0.02360   -0.26213   -0.01015140 Ag    0.21487   -0.27407    0.13200141 Ag   -0.28442   -0.19229    0.16008142 Ag   -0.15178   -0.16497    0.02934143 Ag   -0.00250   -0.32619   -0.05709144 Ag    0.16125   -0.15548    0.06510145 Ag    0.24975   -0.18186    0.10965146 Ag   -0.23453   -0.06942    0.32176147 Ag   -0.18008   -0.07155   -0.03206148 Ag   -0.13854   -0.04406   -0.03317149 Ag    0.20028   -0.04513    0.00145150 Ag    0.14692   -0.05274   -0.07229151 Ag    0.23169   -0.07340    0.30730152 Ag   -0.16206    0.01288    0.22660153 Ag   -0.19800   -0.00359   -0.06016154 Ag   -0.01155    0.01192    0.00025155 Ag    0.15816   -0.05189   -0.08198156 Ag    0.17598    0.00312    0.20119157 Ag   -0.13428    0.05575    0.30506158 Ag   -0.01805    0.06790    0.03120159 Ag    0.04061    0.09803    0.02673160 Ag    0.16967    0.07839    0.27186161 Ag   -0.05076    0.10702    0.18119162 Ag   -0.00252    0.09777   -0.05258163 Ag    0.05398    0.11360    0.20628164 Ag    0.00535   -0.18529   -0.33395165 Ag    0.05100   -0.18387   -0.30633166 Ag   -0.12026   -0.23052   -0.12503167 Ag   -0.00121   -0.15230    0.10319168 Ag    0.07883   -0.23601   -0.06521169 Ag   -0.20504   -0.13839   -0.09601170 Ag   -0.00563   -0.17468    0.00532171 Ag   -0.01444   -0.17507    0.04173172 Ag    0.22110   -0.12407   -0.08733173 Ag   -0.23644   -0.07634   -0.17968174 Ag   -0.10423   -0.08615   -0.08131175 Ag   -0.01412   -0.21243    0.04261176 Ag    0.20541   -0.03001   -0.01386177 Ag    0.28486   -0.02147   -0.06367178 Ag   -0.15422    0.05553   -0.14549179 Ag   -0.14511    0.02958    0.02618180 Ag   -0.11619    0.04718   -0.02344181 Ag    0.14041    0.03727    0.00383182 Ag    0.16137    0.04656    0.06538183 Ag    0.23803    0.05327   -0.20015184 Ag   -0.14826    0.08136   -0.09732185 Ag   -0.17757    0.09465    0.02920186 Ag    0.01733    0.07005   -0.02796187 Ag    0.17971    0.05229    0.10687188 Ag    0.22307    0.14300   -0.18884189 Ag   -0.12737    0.20182   -0.28490190 Ag   -0.06522    0.16819    0.00296191 Ag    0.07048    0.17507   -0.02950192 Ag    0.12300    0.20292   -0.10968193 Ag   -0.02811    0.16377   -0.00173194 Ag   -0.00910    0.13888    0.15802195 Ag    0.01552    0.18809   -0.01314196 Ag   -0.01674   -0.11213    0.39606197 Ag    0.03996   -0.12287    0.39368198 Ag   -0.05802   -0.07361    0.27627199 Ag   -0.01797   -0.01811   -0.09528200 Ag    0.06460   -0.10844    0.24954201 Ag   -0.11002   -0.01611    0.22366202 Ag   -0.07284   -0.03097   -0.07807203 Ag    0.06337   -0.02239   -0.07713204 Ag    0.14786   -0.01726    0.23921205 Ag   -0.13807    0.09614    0.52218206 Ag   -0.12064    0.08832   -0.06498207 Ag   -0.01001    0.18117    0.02213208 Ag    0.13275    0.09262   -0.02270209 Ag    0.23650    0.10360    0.32007210 Ag   -0.17190    0.15345    0.24256211 Ag   -0.01297    0.20936   -0.05736212 Ag   -0.02956    0.21834    0.01040213 Ag    0.21148    0.25114    0.09236214 Ag   -0.08790    0.25510    0.06229215 Ag   -0.00441    0.21598   -0.06859216 Ag    0.10339    0.28473    0.07989217 Ag    0.00388    0.26549    0.26551218 Ag    0.02153    0.34913    0.28494219 Ag    0.02398   -0.13525   -0.35340220 Ag   -0.00274   -0.10223   -0.37399221 Ag   -0.07811   -0.04805   -0.24017222 Ag    0.00631   -0.04552    0.12450223 Ag    0.04342   -0.05857   -0.23921224 Ag   -0.15964   -0.02223   -0.21778225 Ag   -0.07057    0.00176    0.07058226 Ag    0.13363   -0.00560    0.07014227 Ag    0.08788    0.02405   -0.27008228 Ag   -0.27395    0.06353   -0.46394229 Ag   -0.03270    0.08331    0.02866230 Ag    0.03115    0.13211    0.00596231 Ag    0.15975    0.02853    0.03796232 Ag    0.12175    0.12138   -0.31940233 Ag   -0.19741    0.25681   -0.16172234 Ag   -0.01886    0.20955    0.04551235 Ag    0.05041    0.23036   -0.00768236 Ag    0.17139    0.18111   -0.10936237 Ag   -0.13456    0.32147   -0.05765238 Ag    0.07513    0.18413    0.06541239 Ag    0.10623    0.24760   -0.06488240 Ag   -0.07959    0.37467   -0.27260241 Ag    0.01714    0.28715   -0.28741242 Ag    0.00352   -0.27168    0.30787243 Ag   -0.04815   -0.23767    0.16690244 Ag   -0.02568   -0.27357    0.12816245 Ag   -0.15309   -0.21623    0.15987246 Ag   -0.02886   -0.19063    0.14482247 Ag    0.13032   -0.21264    0.12582248 Ag   -0.07680   -0.11097    0.07014249 Ag    0.04628   -0.11607    0.03440250 Ag    0.10810   -0.06959    0.25260251 Ag   -0.05486    0.04191    0.31220252 Ag   -0.02799   -0.10415    0.00839253 Ag    0.04724   -0.00713    0.30041254 Ag   -0.02211    0.00553    0.37381255 Ag   -0.01418    0.02779    0.34927256 Ag    0.00951   -0.28162   -0.28723257 Ag   -0.04750   -0.25404   -0.10153258 Ag   -0.01957   -0.27489   -0.12878259 Ag   -0.15469   -0.21317   -0.14551260 Ag   -0.01417   -0.19265   -0.14200261 Ag    0.12100   -0.21235   -0.15063262 Ag   -0.07820   -0.12808   -0.03359263 Ag    0.03044   -0.11842   -0.08343264 Ag    0.11228   -0.07334   -0.25200265 Ag   -0.05451    0.04175   -0.32446266 Ag   -0.03040   -0.08908   -0.01184267 Ag    0.04554    0.03129   -0.30442268 Ag   -0.04043    0.01298   -0.35633269 Ag   -0.01375    0.05353   -0.37872270 Ag    0.02840   -0.01509    0.62627271 Ag    0.06318    0.08426    0.40597272 Ag   -0.02666    0.04352    0.44944273 Ag    0.05804    0.07755    0.38524274 Ag    0.03804    0.05646    0.04979275 Ag    0.04344    0.08051    0.56584276 Ag    0.03753    0.12114    0.40029277 Ag   -0.03489    0.10726    0.36454278 Ag    0.01747    0.25590    0.48413279 Ag   -0.00546   -0.04863   -0.64555280 Ag    0.01545    0.01466   -0.45819281 Ag    0.02407    0.05291   -0.42868282 Ag    0.02659    0.04469   -0.44628283 Ag    0.05744    0.04965   -0.05084284 Ag    0.06228    0.09071   -0.55508285 Ag    0.01776    0.13023   -0.42982286 Ag   -0.03774    0.16533   -0.37055287 Ag    0.03029    0.25260   -0.47470Positions:  0 Ag   15.5899   10.2638   19.6222  1 Ag   18.3572   10.2128   19.6484  2 Ag   21.1383   10.2240   19.6095  3 Ag   23.9167   10.2344   19.7122  4 Ag   14.1452   12.6081   19.7224  5 Ag   16.9528   12.6498   19.7357  6 Ag   19.7552   12.6145   19.7777  7 Ag   22.5414   12.6154   19.7851  8 Ag   25.3466   12.6231   19.7813  9 Ag   12.7470   15.0192   19.8160 10 Ag   15.5297   15.0317   19.7628 11 Ag   18.3371   15.0141   19.7284 12 Ag   21.1516   15.0173   19.7434 13 Ag   23.9574   15.0234   19.7379 14 Ag   26.7462   14.9914   19.6615 15 Ag   11.3352   17.4162   19.6431 16 Ag   14.1357   17.4271   19.7390 17 Ag   16.9447   17.4328   19.7334 18 Ag   19.7392   17.4145   19.7684 19 Ag   22.5489   17.4151   19.7345 20 Ag   25.3938   17.4139   19.7507 21 Ag   28.1550   17.3783   19.7563 22 Ag   10.0003   19.8579   19.6073 23 Ag   12.7304   19.8126   19.7886 24 Ag   15.5310   19.8212   19.7232 25 Ag   18.3300   19.8333   19.7561 26 Ag   21.1446   19.8139   19.7604 27 Ag   23.9882   19.8121   19.7542 28 Ag   26.7934   19.8569   19.6719 29 Ag   29.4954   19.8029   19.8178 30 Ag   11.3493   22.2769   19.7090 31 Ag   14.1153   22.2176   19.8173 32 Ag   16.9180   22.2187   19.7472 33 Ag   19.7483   22.2265   19.7635 34 Ag   22.5613   22.2149   19.7413 35 Ag   25.4090   22.2474   19.7559 36 Ag   28.2311   22.2805   19.7950 37 Ag   12.7430   24.6529   19.6565 38 Ag   15.5153   24.6372   19.8054 39 Ag   18.3256   24.6203   19.7472 40 Ag   21.1445   24.6484   19.7291 41 Ag   23.9974   24.6466   19.7696 42 Ag   26.8173   24.6417   19.8111 43 Ag   14.0932   27.0569   19.7516 44 Ag   16.9192   27.0201   19.7382 45 Ag   19.7436   27.0345   19.7354 46 Ag   22.5753   27.0164   19.8022 47 Ag   25.3862   27.0309   19.7950 48 Ag   15.5411   29.3697   19.8820 49 Ag   18.3445   29.3999   19.8747 50 Ag   21.1468   29.4072   19.8540 51 Ag   23.9198   29.3966   19.7226 52 Ag   16.9411   11.3542   17.2011 53 Ag   19.7402   11.3549   17.0387 54 Ag   22.5427   11.3722   17.2203 55 Ag   15.4929   13.7477   17.1039 56 Ag   18.3681   13.7651   16.9514 57 Ag   21.1964   13.7713   16.9745 58 Ag   23.9861   13.7493   17.1180 59 Ag   14.0628   16.1536   17.1247 60 Ag   16.8927   16.1743   16.9497 61 Ag   19.7793   16.1869   17.0471 62 Ag   22.6098   16.1811   16.9214 63 Ag   25.4054   16.1355   17.1122 64 Ag   12.6597   18.5738   17.1087 65 Ag   15.4397   18.5974   16.9409 66 Ag   18.3616   18.6002   17.0417 67 Ag   21.1905   18.5922   17.0090 68 Ag   24.0213   18.5710   16.9543 69 Ag   26.8237   18.5408   17.1198 70 Ag   11.3194   20.9826   17.1785 71 Ag   14.0143   21.0160   16.9557 72 Ag   16.8974   21.0108   16.9938 73 Ag   19.7999   20.9926   16.9891 74 Ag   22.6098   20.9912   17.0218 75 Ag   25.4212   21.0047   16.9376 76 Ag   28.1963   20.9900   17.2092 77 Ag   12.6564   23.4176   17.0484 78 Ag   15.4460   23.4592   17.0242 79 Ag   18.3480   23.4485   16.9908 80 Ag   21.1844   23.4394   16.9844 81 Ag   24.0219   23.4427   17.0163 82 Ag   26.8288   23.4648   17.0915 83 Ag   14.0913   25.8703   17.0735 84 Ag   16.9103   25.9304   17.0102 85 Ag   19.7495   25.9466   16.9800 86 Ag   22.5713   25.8869   17.0024 87 Ag   25.4019   25.8821   17.0654 88 Ag   15.5743   28.2679   17.0918 89 Ag   18.3032   28.3473   16.9726 90 Ag   21.1501   28.3641   16.9527 91 Ag   23.9697   28.2697   17.0447 92 Ag   18.3462   11.3882   22.2841 93 Ag   21.1512   11.3854   22.3699 94 Ag   23.9909   11.4826   22.1463 95 Ag   14.0672   13.8662   22.1777 96 Ag   16.8997   13.8089   22.5299 97 Ag   19.7089   13.7588   22.5108 98 Ag   22.5206   13.7832   22.5083 99 Ag   15.5438   16.2187   22.5203100 Ag   18.2733   16.1736   22.4842101 Ag   21.1579   16.1846   22.4907102 Ag   23.9717   16.1820   22.5316103 Ag   26.7685   16.1808   22.2138104 Ag   14.0134   18.6232   22.4314105 Ag   16.8485   18.6087   22.4665106 Ag   19.6986   18.6029   22.4945107 Ag   22.5722   18.5978   22.4716108 Ag   25.3974   18.5785   22.5711109 Ag   28.1390   18.5805   22.2673110 Ag   12.6183   21.0272   22.3864111 Ag   15.4269   21.0160   22.5033112 Ag   18.2333   21.0053   22.4871113 Ag   21.1526   21.0112   22.5042114 Ag   23.9876   21.0084   22.4744115 Ag   26.7900   20.9848   22.5386116 Ag   29.4627   21.0516   22.2744117 Ag   13.9544   23.4351   22.4649118 Ag   16.8432   23.4133   22.4797119 Ag   19.7068   23.4416   22.4984120 Ag   22.5777   23.4684   22.5068121 Ag   25.3757   23.4702   22.5199122 Ag   28.1136   23.4508   22.4324123 Ag   15.5270   25.7913   22.4892124 Ag   18.3121   25.9143   22.4805125 Ag   21.1594   25.9423   22.4914126 Ag   23.9303   25.9313   22.4860127 Ag   26.7131   25.8966   22.4004128 Ag   14.1727   28.2357   22.4217129 Ag   16.9654   28.3352   22.4733130 Ag   19.7960   28.3532   22.4898131 Ag   22.5706   28.3648   22.4886132 Ag   18.3184   12.4932   14.4724133 Ag   21.1864   12.5002   14.4603134 Ag   16.8603   14.8539   14.3374135 Ag   19.7482   14.8554   14.2110136 Ag   22.6523   14.8390   14.3226137 Ag   15.4202   17.2534   14.3436138 Ag   18.2621   17.2600   14.2445139 Ag   21.2214   17.2512   14.2365140 Ag   24.0814   17.2401   14.3433141 Ag   13.9937   19.6555   14.3552142 Ag   16.8327   19.6878   14.3107143 Ag   19.7480   19.6842   14.2084144 Ag   22.6695   19.6730   14.2839145 Ag   25.4866   19.6603   14.3255146 Ag   12.6718   22.1182   14.4714147 Ag   15.4305   22.0971   14.2157148 Ag   18.2978   22.1219   14.2511149 Ag   21.2161   22.1304   14.2488150 Ag   24.0798   22.1129   14.1770151 Ag   26.8174   22.1197   14.4783152 Ag   14.0642   24.5574   14.4018153 Ag   16.8705   24.5547   14.1940154 Ag   19.7425   24.5624   14.2536155 Ag   22.6281   24.5677   14.1662156 Ag   25.4357   24.5459   14.3856157 Ag   15.4807   26.9746   14.4623158 Ag   18.3303   26.9535   14.2470159 Ag   21.1935   26.9545   14.2568160 Ag   24.0441   26.9684   14.4489161 Ag   16.9487   29.3211   14.3517162 Ag   19.7532   29.3535   14.2094163 Ag   22.5497   29.3232   14.4141164 Ag   18.3516   12.5988   25.0290165 Ag   21.2074   12.5909   25.0203166 Ag   16.8378   14.9255   25.1775167 Ag   19.7392   14.9315   25.3121168 Ag   22.6365   14.9287   25.1781169 Ag   15.4204   17.3370   25.1794170 Ag   18.2714   17.3235   25.2668171 Ag   21.2244   17.3235   25.2615172 Ag   24.0921   17.3425   25.1484173 Ag   14.0346   19.7352   25.1276174 Ag   16.8425   19.7460   25.2073175 Ag   19.7534   19.7512   25.2727176 Ag   22.6809   19.7570   25.2130177 Ag   25.5043   19.7626   25.1990178 Ag   12.7370   22.1974   25.1382179 Ag   15.4711   22.1594   25.2801180 Ag   18.2967   22.1939   25.2367181 Ag   21.1960   22.2051   25.2364182 Ag   24.0843   22.1913   25.2905183 Ag   26.8338   22.2152   25.0957184 Ag   14.0958   24.6287   25.1831185 Ag   16.8813   24.6270   25.2866186 Ag   19.7560   24.6309   25.2314187 Ag   22.6368   24.6059   25.3192188 Ag   25.4758   24.6488   25.0999189 Ag   15.4714   27.0564   25.0445190 Ag   18.3393   26.9986   25.2585191 Ag   21.1818   26.9971   25.2421192 Ag   24.0071   27.0432   25.1754193 Ag   16.9593   29.3789   25.2174194 Ag   19.7432   29.3955   25.3723195 Ag   22.5305   29.3924   25.2592196 Ag   18.3543   13.8239   11.7811197 Ag   21.1749   13.8100   11.7836198 Ag   16.9054   16.1952   11.6947199 Ag   19.7268   16.2064   11.3786200 Ag   22.6027   16.1710   11.6755201 Ag   15.4818   18.6308   11.6562202 Ag   18.2525   18.6170   11.4314203 Ag   21.2184   18.6195   11.4360204 Ag   24.0471   18.6247   11.6705205 Ag   14.0992   21.0645   11.8728206 Ag   16.8299   21.0633   11.4408207 Ag   19.7424   21.0633   11.5202208 Ag   22.6785   21.0866   11.4809209 Ag   25.4367   21.0720   11.7273210 Ag   15.4419   23.5034   11.6717211 Ag   18.2380   23.5244   11.4540212 Ag   21.2312   23.5401   11.5104213 Ag   24.1028   23.5387   11.5715214 Ag   16.8523   25.9418   11.5453215 Ag   19.7343   25.9617   11.4533216 Ag   22.6478   25.9629   11.5560217 Ag   18.3228   28.3228   11.6977218 Ag   21.1792   28.3126   11.7090219 Ag   18.3553   13.8059   27.7400220 Ag   21.1268   13.8304   27.7328221 Ag   16.8744   16.1894   27.8253222 Ag   19.7575   16.1971   28.1388223 Ag   22.5719   16.1953   27.8341224 Ag   15.4256   18.6295   27.8478225 Ag   18.3186   18.6124   28.0723226 Ag   21.2277   18.6083   28.0589227 Ag   24.0161   18.6414   27.8145228 Ag   14.0400   21.0404   27.6502229 Ag   16.8473   21.0769   28.0312230 Ag   19.7920   21.0668   27.9952231 Ag   22.6851   21.0684   28.0281232 Ag   25.3970   21.0923   27.7627233 Ag   15.4102   23.5149   27.8851234 Ag   18.2858   23.5439   28.0354235 Ag   21.2356   23.5174   27.9884236 Ag   24.0828   23.5289   27.9146237 Ag   16.8480   25.9842   27.9528238 Ag   19.7641   25.9478   28.0357239 Ag   22.6644   25.9472   27.9569240 Ag   18.2982   28.3099   27.7914241 Ag   21.1837   28.3280   27.7928242 Ag   19.7559   14.8857    9.0053243 Ag   18.2564   17.2699    8.8414244 Ag   21.2126   17.2257    8.8394245 Ag   16.7780   19.6747    8.8455246 Ag   19.7222   19.6561    8.8621247 Ag   22.7013   19.6322    8.8258248 Ag   18.2377   22.0906    8.7727249 Ag   21.2075   22.1016    8.7618250 Ag   24.0377   22.0967    8.9398251 Ag   16.8533   24.5570    8.9644252 Ag   19.7138   24.5231    8.6691253 Ag   22.6243   24.5783    8.9632254 Ag   18.3472   26.9484    9.0260255 Ag   21.1455   26.9679    9.0006256 Ag   19.7640   14.8801   30.5038257 Ag   18.2534   17.2589   30.6610258 Ag   21.2205   17.2163   30.6799259 Ag   16.7792   19.6726   30.6291260 Ag   19.7288   19.6506   30.6355261 Ag   22.7006   19.6270   30.6832262 Ag   18.2367   22.0835   30.7326263 Ag   21.2103   22.1006   30.7206264 Ag   24.0324   22.0931   30.5858265 Ag   16.8477   24.5579   30.5226266 Ag   19.7124   24.5306   30.8238267 Ag   22.6252   24.5940   30.5450268 Ag   18.3377   26.9520   30.5079269 Ag   21.1440   26.9798   30.4719270 Ag   19.7432   16.2447    6.4624271 Ag   18.3288   18.6101    6.3122272 Ag   21.1617   18.6378    6.3227273 Ag   16.9409   21.0454    6.2931274 Ag   19.7948   21.0466    6.0174275 Ag   22.5908   21.0498    6.4252276 Ag   18.3095   23.5136    6.3101277 Ag   21.1665   23.4772    6.2743278 Ag   19.7587   25.9199    6.4194279 Ag   19.7600   16.2255   33.0220280 Ag   18.3171   18.6151   33.1715281 Ag   21.2126   18.6242   33.1901282 Ag   16.9815   21.0281   33.1813283 Ag   19.7749   21.0383   33.4845284 Ag   22.6205   21.0552   33.0848285 Ag   18.3082   23.4887   33.1798286 Ag   21.1830   23.5085   33.2332287 Ag   19.7689   25.9250   33.0877                   .------------------------------------------------------------------------------.                    /|                                                                              |                   / |                                                                              |                  /  |                                                                              |                 /   |                                              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Ag           Ag                           |      /              |                                     Ag     AAg     Ag                        |     /               |                                       Ag  Ag  Ag Ag  Ag                      |    /                |                                      AgAg   Ag      Ag                       |   *                 |                                  Ag    AAg    AgAg   Ag                      |   |                 |                                 Ag Ag  Ag  Ag  Ag     Ag                     |   |                 |                                   Ag     AAg    AAg    Ag                    |   |                 |                            Ag Ag    AgAg    Ag     Ag     Ag                 |   |                 |                              Ag        Ag     Ag  Ag Ag                      |   |                 |                          Ag    Agg    Ag     Agg     Ag     Ag               |   |                 |                           Ag     Agg     Ag     Ag     Ag    Ag              |   |                 |                              Ag   AgAg  Ag Ag     Ag     Ag    Ag            |   |                 |                             Ag      Ag     Ag     Ag                         |   |                 |                         Ag     Ag     Ag     Ag     Ag     Ag    Ag          |   |                 |                           Ag     Ag     Ag     Ag     Ag     Ag              |   |                 |                      Ag     Ag   AgAg   AgAg     Ag     Ag   AgAg            |   |                 |                             Ag     Ag     Ag     Ag     Ag                   |   |                 |                  Ag    Ag     Ag     Ag     Ag     Ag     Ag     Ag          |   |                 |                   Ag   AgAg     Ag     Ag     Ag     Ag     Ag               |   |                 |                      Ag         AgAg   AgAg   AgAg      Ag    Ag             |   |                 |                     Ag     Ag     Ag     Ag     Ag     Ag                    |   |                 |                       Ag     Ag     Ag     Ag     Agg    Agg                 |   |                 |                         Agg    Ag     AAg Ag  Ag Ag Agg    Ag                |   |                 |                          Ag    Ag    AAg    AAgg   Ag                        |   |                 |                           Ag     AAg     Ag    Agg     Ag                    |   |                 |                             AAg Ag AAg Ag Agg  Ag Ag  Ag                     |   |                 |                            Ag     Ag     Ag     AAg    Ag                    |   |                 |                                Ag   AgAg     Ag    Ag                        |   |                 |                              Ag  Ag Ag  Ag AAg     Ag                        |   |                 |                                Ag     Ag      Ag     Ag                      |   |                 |                                  AAg    AAg Ag  Ag                           |   |                 |                                        Ag     Ag                             |   |                 |                                    Ag      Ag   Ag                           |   |                 |                                   Ag  Ag Ag                                  |   |                 |                                     Ag     Ag                                |   |                 .---------------------------------------Ag-------------------------------------.   |                /                                                                              /    |               /                                                                              /     |              /                                                                              /      |             /                                                                              /       |            /     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                                                                        /                  | /                                                                              /                   |/                                                                              /                    *------------------------------------------------------------------------------*                    Unit Cell:           Periodic     X           Y           Z      Points  Spacing  --------------------------------------------------------------------  1. axis:    yes   32.000000    0.000000    0.000000   216     0.1481  2. axis:    yes    0.000000   30.000000    0.000000   200     0.1500  3. axis:    yes    0.000000    0.000000   40.000000   272     0.1471Ag-setup:  name   : Silver  id     : f953609fccf8aad4cc715c8d48b1fa33  Z      : 47  valence: 11  core   : 36  charge : 0.0  file   : /soft/apps/gpaw-setups-0.6.6300/Ag.oldPBE.gz  cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2  valence states:            energy   radius    5s(1)   -4.401   1.296    5p(0)   -0.738   1.296    4d(10)  -7.446   1.296    *s      22.811   1.296    *p      26.473   1.296    *d      19.766   1.296Using partial waves for Ag as LCAO basisUsing the oldPBE Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge:      0.000000Fermi Temperature: 0.010000Mode:              fdEigensolver:       <gpaw.eigensolvers.rmm_diis.RMM_DIIS instance at 0xa53acd28>                   (3 nearest neighbors central finite-difference stencil)Poisson Solver:    GaussSeidel                    (Mehrstellen finite-difference stencil)Interpolation:     6th OrderReference Energy:  -41644188.730508Gamma Point CalculationTotal number of cores used: 16384Domain Decomposition: 8 x 8 x 8Parallelization over states: 32Parallel eigensolver using ScaLAPACK/BLACS:  4 x 4 grid with 32 x 32 blocksize1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter:           0.15Pulay Mixing with 4 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom:           0.001 eV / atomIntegral of Absolute Density Change:    0.0001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation:         2048Bands to Converge:                      Occupied States OnlyNumber of Valence Electrons:            3168                     log10-error:    Total        Iterations:           Time      WFS    Density  Energy       Fermi  Poissoniter:   1  09:16:49  +0.7            -3479.35689  705    66     iter:   2  09:18:14  +1.2   -0.6     -14742.59094 993    65     iter:   3  09:19:42  +0.8   -0.8     -9685.69847  370    76     iter:   4  09:21:08  +0.5   -0.8     -6364.85519  118    70     iter:   5  09:22:29  +0.2   -0.9     -5219.72846  174    55     iter:   6  09:23:49  -0.1   -0.9     -3333.03093  206    51     iter:   7  09:25:14  -0.3   -0.9     -2664.45688  313    69     iter:   8  09:26:40  -0.2   -0.9     -2949.34977  37     67