rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 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 -8.69232 2.00000 27 -8.67829 2.00000 28 -8.66701 2.00000 29 -8.66150 2.00000 30 -8.65397 2.00000 31 -8.64457 2.00000 32 -8.62911 2.00000 33 -8.62556 2.00000 34 -8.58747 2.00000 35 -8.57694 2.00000 36 -8.57050 2.00000 37 -8.56295 2.00000 38 -8.55915 2.00000 39 -8.55587 2.00000 40 -8.55381 2.00000 41 -8.55150 2.00000 42 -8.54202 2.00000 43 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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 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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 .------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | Ag | / | Ag Ag | / | Ag Ag | / | 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-------------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------------------------------------* 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