___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.12.0.13153M |___|_| User: askhl@g035.dcsc.fysik.dtu.dk Date: Wed Sep 16 02:58:53 2015 Arch: x86_64 Pid: 22177 gpaw: /home/niflheim/askhl/src/gpaw/gpaw _gpaw: /home/niflheim/askhl/src/gpaw/build/bin.linux-x86_64-sl230s-2.6/gpaw-python ase: /home/niflheim/askhl/src/ase/ase (version 3.10.0) numpy: /home/opt/el6/sl230s/numpy-1.7.1-sl230s-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/sl230s/scipy-0.12.0-sl230s-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 32 Memory estimate --------------- Process memory now: 75.49 MiB Calculator 161.91 MiB Density 73.10 MiB Arrays 51.19 MiB Localized functions 2.22 MiB Mixer 19.69 MiB Hamiltonian 71.89 MiB Arrays 33.47 MiB XC 0.00 MiB Poisson 38.25 MiB vbar 0.18 MiB Wavefunctions 16.92 MiB C [qnM] 7.65 MiB S, T [2 x qmm] 3.12 MiB P [aqMi] 0.19 MiB TCI 0.00 MiB BasisFunctions 5.95 MiB Eigensolver 0.00 MiB Positions: 0 C 48.6702 13.5925 14.9023 1 N 47.1938 13.6481 14.9315 2 C 46.8966 13.0786 16.2389 3 C 46.5965 12.8471 13.8435 4 H 46.8393 13.3063 12.8620 5 H 45.4905 12.8289 13.9370 6 H 46.9673 11.8031 13.8284 7 C 45.4100 13.1760 16.6754 8 C 44.7307 14.4489 16.6530 9 C 43.3991 14.6040 17.1658 10 C 42.7777 13.4428 17.6760 11 C 43.4254 12.2017 17.6673 12 C 44.7257 12.0686 17.1798 13 H 45.1931 11.1027 17.2215 14 H 41.7744 13.4881 18.0769 15 H 42.9167 11.3321 18.0638 16 H 45.2707 15.3154 16.2985 17 C 40.9490 17.7412 20.1507 18 C 41.7911 16.9904 21.2112 19 C 41.9243 16.2188 18.3980 20 N 41.1893 17.4314 18.7567 21 C 42.6474 15.9659 17.2517 22 C 42.7333 16.9899 16.1538 23 C 43.4005 16.8337 14.9519 24 C 43.1761 17.9777 14.2280 25 C 42.3639 18.7923 15.0013 26 N 42.0961 18.1894 16.1725 27 C 41.8447 20.1555 14.5620 28 C 40.8094 21.0002 15.3041 29 C 41.0328 22.2717 15.8027 30 C 39.8665 22.6635 16.4453 31 C 38.9617 21.6233 16.3014 32 N 39.5441 20.6138 15.6001 33 C 37.6123 21.4923 17.0213 34 C 38.0229 20.8939 18.3858 35 C 37.6404 21.3625 19.6182 36 C 38.2980 20.5944 20.5538 37 C 39.0859 19.6629 19.8717 38 N 38.9130 19.8462 18.5349 39 C 40.0203 18.6848 20.6222 40 H 40.8015 18.0566 18.0461 41 H 43.9743 15.9864 14.6086 42 H 43.5512 18.1798 13.2334 43 H 41.9526 22.8384 15.7357 44 H 39.7157 23.5843 16.9931 45 H 39.1189 19.6853 15.3832 46 H 36.9744 22.1884 19.8258 47 H 38.2227 20.7278 21.6247 48 C 42.5872 20.7352 13.3820 49 C 41.9704 20.7772 12.1132 50 C 42.7067 21.2050 10.9964 51 C 44.0489 21.5853 11.1292 52 C 44.6561 21.5581 12.3870 53 C 43.9450 21.1373 13.5173 54 H 42.2411 21.2207 10.0188 55 H 45.6960 21.8509 12.4854 56 C 39.9154 18.7875 22.1267 57 C 38.8663 18.1054 22.7375 58 C 38.6223 18.1179 24.2268 59 C 41.1816 19.7904 24.1476 60 C 40.9912 19.6583 22.8164 61 C 36.5057 22.6616 16.8794 62 C 36.6972 23.7744 16.0274 63 C 35.6857 24.7630 15.8255 64 C 34.4089 24.7206 16.4639 65 C 34.2130 23.6168 17.3408 66 C 35.2349 22.6083 17.5347 67 H 37.6234 23.8772 15.4808 68 H 35.9083 25.5699 15.1396 69 H 33.2706 23.5088 17.8596 70 H 35.0205 21.7753 18.1913 71 C 44.6766 21.1131 14.8392 72 H 45.0492 22.1326 15.0731 73 H 45.5449 20.4233 14.7710 74 H 44.0501 20.7902 15.6928 75 C 40.5450 20.3270 11.9376 76 H 40.4460 19.2681 12.2587 77 H 40.2175 20.3991 10.8794 78 H 39.8732 20.9604 12.5532 79 C 44.8509 22.0041 9.9320 80 H 44.2486 21.9661 9.0000 81 H 45.7184 21.3196 9.8121 82 H 45.2251 23.0394 10.0726 83 C 41.9662 20.4563 21.9629 84 H 41.8756 21.5360 22.2076 85 H 41.8180 20.3609 20.8721 86 H 43.0068 20.1319 22.1832 87 C 37.8424 17.2957 21.9200 88 C 38.3699 15.9720 21.3580 89 C 33.3467 25.8488 16.1170 90 O 33.6934 26.6550 15.2711 91 N 32.0680 25.9945 16.6921 92 C 31.0162 27.0084 16.3362 93 H 31.8244 25.3341 17.4438 94 C 31.0853 27.8786 15.2122 95 C 30.0348 28.7930 14.8942 96 C 28.8482 28.9202 15.6662 97 C 28.7655 28.0718 16.8000 98 C 29.8216 27.1348 17.1210 99 H 31.9239 27.8632 14.5416 100 H 30.1524 29.4100 14.0121 101 H 29.6982 26.5005 17.9894 102 H 27.8851 28.1107 17.4286 103 C 27.7531 29.9336 15.1665 104 C 26.5166 30.3517 15.6762 105 C 25.5834 31.3515 14.8397 106 C 24.2932 32.0748 15.4440 107 C 23.5012 32.9596 14.6948 108 C 22.2279 33.7369 15.1704 109 C 21.3658 34.5179 14.3667 110 C 20.1513 35.3092 14.9480 111 C 19.2627 36.0817 14.1925 112 C 18.0909 36.8970 14.7769 113 C 17.2081 37.6584 14.0087 114 C 16.0277 38.5307 14.5344 115 C 15.1858 39.2320 13.6679 116 C 14.0144 40.1236 14.1328 117 C 13.1601 40.8229 13.2987 118 C 11.9870 41.7209 13.7699 119 C 11.1544 42.3557 12.8646 120 C 9.9684 43.2511 13.3415 121 C 8.9843 44.2077 12.5789 122 C 8.0958 45.1317 13.4796 123 H 28.0112 30.3907 14.2165 124 H 26.1691 29.9722 16.6311 125 H 24.0172 31.8695 16.4730 126 H 23.8188 33.1258 13.6807 127 H 21.9949 33.6758 16.2290 128 H 19.9957 35.2693 16.0217 129 H 19.3968 36.1368 13.1184 130 H 17.9782 36.8668 15.8496 131 H 17.3572 37.6536 12.9328 132 H 15.3598 39.1546 12.5988 133 H 13.8610 40.1979 15.1927 134 H 13.3157 40.7362 12.2273 135 H 11.3479 42.2103 11.8154 136 H 9.3238 42.6039 13.9668 137 C 25.1768 30.6237 13.5456 138 H 26.0597 30.2120 13.0177 139 H 24.6845 31.3052 12.8251 140 H 24.4801 29.7917 13.7816 141 C 21.5759 34.6313 12.8715 142 H 22.4171 34.0536 12.4621 143 H 21.7374 35.6957 12.6005 144 H 20.6650 34.2636 12.3523 145 C 15.7703 38.6518 16.0224 146 H 16.4704 38.0866 16.6549 147 H 14.7478 38.2847 16.2559 148 H 15.8526 39.7176 16.3268 149 C 11.7102 41.9478 15.2480 150 H 12.4064 41.4564 15.9412 151 H 10.6941 41.5804 15.5043 152 H 11.7598 43.0367 15.4680 153 C 7.3923 46.2724 12.6795 154 C 6.7299 45.7292 11.4392 155 C 7.8166 45.1765 10.5238 156 C 8.8508 44.2754 11.2066 157 C 8.9578 45.8445 14.5442 158 H 9.7362 46.4726 14.0601 159 H 9.4588 45.1160 15.2140 160 H 8.3275 46.5063 15.1808 161 C 7.0293 44.2802 14.2129 162 H 6.3835 43.7257 13.5028 163 H 6.3730 44.9279 14.8365 164 H 7.4936 43.5384 14.8916 165 H 8.3712 46.0121 10.0430 166 H 7.2816 44.6215 9.7221 167 C 9.7084 43.4750 10.2752 168 H 10.7669 43.7799 10.3918 169 H 9.4330 43.6711 9.2159 170 H 9.5537 42.3929 10.4597 171 H 39.1373 16.1018 20.5825 172 H 37.5358 15.4211 20.8752 173 H 38.7786 15.3422 22.1769 174 H 42.5946 16.3342 20.8414 175 H 41.1489 16.3864 21.8832 176 H 42.3666 17.7096 21.8225 177 H 41.9550 15.4340 19.1371 178 H 39.4537 17.5946 24.7426 179 H 37.7169 17.5480 24.5178 180 H 38.4643 19.1560 24.5845 181 H 40.6245 19.3108 24.9176 182 H 41.9806 20.4313 24.5124 183 H 37.3972 17.9167 21.1169 184 H 36.9933 16.9983 22.5694 185 H 6.0000 44.9402 11.7105 186 H 6.1649 46.5250 10.9031 187 H 6.6454 46.7963 13.3194 188 H 8.1289 47.0399 12.3478 189 C 51.0427 6.3999 15.7409 190 C 51.8447 6.1541 16.8767 191 C 51.4453 7.3509 14.8057 192 C 53.0369 6.8672 17.0503 193 C 52.6484 8.0669 14.9907 194 C 53.4349 7.8310 16.0970 195 C 49.6533 6.4901 15.8689 196 C 51.2536 6.0000 18.1309 197 C 50.3129 8.0185 14.3563 198 C 53.1816 7.1458 18.4004 199 C 52.7188 9.4295 14.7084 200 C 49.2058 7.4933 15.0083 201 C 53.9931 9.0529 16.4897 202 C 52.0811 6.6088 19.0753 203 C 49.0503 6.3397 17.1352 204 C 49.8412 6.0932 18.2611 205 C 53.6288 10.0462 15.5729 206 C 50.3734 9.3968 14.0993 207 C 51.5607 10.0971 14.2723 208 C 53.7269 8.3867 18.7999 209 C 54.1419 9.3331 17.8536 210 C 48.1469 8.3565 15.3940 211 C 48.0091 7.1956 17.5130 212 C 51.5176 7.3122 20.1631 213 C 49.2846 6.7912 19.3348 214 C 49.3226 10.2288 14.4711 215 C 53.5246 11.5420 15.9235 216 C 47.5570 8.2118 16.6297 217 C 51.2331 11.3574 14.7493 218 C 53.1796 9.0705 19.8665 219 C 48.1886 9.7249 15.1022 220 C 50.1281 7.4014 20.2941 221 C 53.9383 10.6172 18.3596 222 C 48.1496 7.4700 18.8674 223 C 52.0675 8.5347 20.5591 224 C 52.1077 12.0579 15.6111 225 C 49.8267 11.4525 14.8307 226 C 53.7000 11.8542 17.4663 227 C 53.2604 10.4331 19.5763 228 C 47.2309 9.4943 17.0977 229 C 47.5343 10.4689 16.1057 230 C 49.8245 8.6758 20.7731 231 C 47.8438 8.7613 19.3494 232 C 51.0268 9.3734 20.9415 233 C 51.5216 12.6457 16.7175 234 C 49.1061 12.3974 15.7646 235 C 52.3614 12.4866 17.8252 236 C 47.3925 9.7650 18.4692 237 C 52.2031 11.2776 19.9549 238 C 48.6771 9.3547 20.2938 239 C 47.9570 11.9327 16.4623 240 C 51.0939 10.7501 20.6342 241 C 50.0966 12.7830 16.8422 242 C 51.7370 12.2441 19.0683 243 C 47.9571 10.9636 18.8707 244 C 48.7512 10.7069 19.9925 245 C 48.3179 11.9604 17.9259 246 C 49.9611 11.3974 20.1615 247 C 49.5523 12.5529 18.0820 248 C 50.3614 12.2938 19.1941 249 H 47.2715 13.8852 16.9224 250 H 49.0936 14.5397 15.3035 251 H 49.0193 13.5394 13.8425 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C CC C H HH C | | | C C H C CC H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C H | | | H H C C C C CHCC H | | | H CH CHC CHN H H H C CH C | | | H C C C CCHC C HC C H | | | H H H O HCCC N | | | CH C N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N C H C H CCC C / | / H H CC HCCC CC C C / | / C C C H CC C CC C / | / H HC CC C C H C C CC / | / C H CCCC H C C C / | / H C C NH CC CC C / | / H H CCC C HC CC / | / H C CH CC C CC / | / HC C C C CC / | / C CCC / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 02:59:26 -1205.591002 1 10 iter: 2 02:59:53 -0.83 -1181.077519 145 11 iter: 3 03:00:19 -0.97 -1264.034521 49 14 iter: 4 03:00:46 -0.92 -1183.870116 170 14 iter: 5 03:01:12 -1.19 -1167.871806 46 12 iter: 6 03:01:36 -1.41 -1162.059266 2 10 iter: 7 03:01:59 -1.63 -1161.590897 4 8 iter: 8 03:02:23 -1.75 -1160.135844 14 7 iter: 9 03:02:45 -1.99 -1160.350933 9 6 iter: 10 03:03:08 -2.09 -1159.765093 9 6 iter: 11 03:03:32 -2.34 -1159.694874 7 6 iter: 12 03:03:55 -2.39 -1159.692722 2 5 iter: 13 03:04:16 -2.62 -1159.663044 5 4 iter: 14 03:04:37 -2.75 -1159.664973 3 3 iter: 15 03:04:57 -2.75 -1159.659851 4 4 iter: 16 03:05:20 -2.53 -1159.659974 2 5 iter: 17 03:05:41 -3.05 -1159.656924 2 3 iter: 18 03:06:02 -3.22 -1159.655655 2 3 iter: 19 03:06:21 -3.26 -1159.653264 2 3 iter: 20 03:06:42 -3.35 -1159.649534 2 3 iter: 21 03:07:05 -3.43 -1159.833016 3 6 iter: 22 03:07:27 -2.29 -1159.644976 3 5 iter: 23 03:07:47 -3.58 -1159.645166 1 2 iter: 24 03:08:08 -3.59 -1159.643201 2 2 iter: 25 03:08:28 -3.84 -1159.641583 2 2 iter: 26 03:08:48 -4.56 -1159.640511 2 2 ------------------------------------ Converged After 26 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +1286.475864 Potential: -1397.231452 External: +0.000000 XC: -1091.478211 Entropy (-ST): -0.011430 Local: +42.599003 ------------------------- Free Energy: -1159.646226 Zero Kelvin: -1159.640511 Fermi Level: -3.87288 Band Eigenvalues Occupancy 0 -25.91691 2.00000 1 -24.69608 2.00000 2 -24.27939 2.00000 3 -24.04233 2.00000 4 -23.80306 2.00000 5 -23.60338 2.00000 6 -23.43982 2.00000 7 -23.35825 2.00000 8 -23.21131 2.00000 9 -22.99339 2.00000 10 -22.82944 2.00000 11 -22.80776 2.00000 12 -22.77330 2.00000 13 -22.70867 2.00000 14 -22.63792 2.00000 15 -22.45110 2.00000 16 -21.94453 2.00000 17 -21.92914 2.00000 18 -21.55241 2.00000 19 -21.25162 2.00000 20 -21.10108 2.00000 21 -21.08161 2.00000 22 -20.97568 2.00000 23 -20.87258 2.00000 24 -20.62393 2.00000 25 -20.58995 2.00000 26 -20.51889 2.00000 27 -20.40950 2.00000 28 -20.31972 2.00000 29 -20.31098 2.00000 30 -20.13434 2.00000 31 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43.5574 18.1875 13.2051 43 H 41.9841 22.8469 15.7273 44 H 39.7082 23.6133 17.0162 45 H 39.1299 19.7124 15.3896 46 H 36.9480 22.2185 19.8363 47 H 38.2285 20.7358 21.6578 48 C 42.5879 20.7328 13.4125 49 C 41.9549 20.7814 12.1012 50 C 42.7175 21.2009 11.0301 51 C 44.0513 21.5917 11.1149 52 C 44.6279 21.5494 12.3881 53 C 43.9432 21.1300 13.5350 54 H 42.2213 21.2262 9.9895 55 H 45.7294 21.8589 12.4904 56 C 39.9228 18.8029 22.1506 57 C 38.8712 18.1147 22.7194 58 C 38.6195 18.1068 24.2141 59 C 41.1884 19.7936 24.1360 60 C 40.9529 19.6287 22.7835 61 C 36.5512 22.5871 16.8996 62 C 36.6466 23.7949 16.0316 63 C 35.6871 24.7280 15.8500 64 C 34.3866 24.7141 16.4810 65 C 34.2785 23.5947 17.3201 66 C 35.2178 22.6581 17.5129 67 H 37.6622 23.8770 15.4621 68 H 35.9066 25.6001 15.1152 69 H 33.2436 23.4964 17.8781 70 H 35.0141 21.7437 18.2139 71 C 44.6718 21.1167 14.8385 72 H 45.0579 22.1366 15.0750 73 H 45.5483 20.4197 14.7767 74 H 44.0422 20.7814 15.7017 75 C 40.5494 20.3248 11.9353 76 H 40.4425 19.2553 12.2675 77 H 40.2197 20.4052 10.8772 78 H 39.8647 20.9622 12.5568 79 C 44.8466 22.0016 9.9315 80 H 44.2414 21.9665 8.9977 81 H 45.7321 21.3226 9.8127 82 H 45.2333 23.0422 10.0684 83 C 41.9609 20.4556 21.9560 84 H 41.8776 21.5394 22.2068 85 H 41.8115 20.3554 20.8669 86 H 43.0164 20.1354 22.1872 87 C 37.8597 17.2962 21.9277 88 C 38.3620 15.9712 21.3568 89 C 33.3581 25.8232 16.1354 90 O 33.7214 26.6997 15.2215 91 N 32.0314 26.0517 16.7167 92 C 31.0380 26.9839 16.3462 93 H 31.8122 25.3351 17.4503 94 C 31.0431 27.8935 15.2217 95 C 30.0438 28.7518 14.9353 96 C 28.7936 28.9690 15.6440 97 C 28.8310 28.0376 16.7895 98 C 29.8093 27.1735 17.0822 99 H 31.9591 27.8621 14.5221 100 H 30.1542 29.4325 13.9818 101 H 29.6867 26.4749 18.0154 102 H 27.8619 28.1102 17.4537 103 C 27.7572 29.8873 15.2272 104 C 26.5208 30.4188 15.5987 105 C 25.4908 31.2833 14.9231 106 C 24.3946 32.0512 15.3738 107 C 23.4116 32.9923 14.7691 108 C 22.3007 33.7013 15.1024 109 C 21.3245 34.5412 14.4007 110 C 20.2141 35.2757 14.8741 111 C 19.2038 36.1169 14.2702 112 C 18.1534 36.8587 14.6945 113 C 17.1462 37.7008 14.0800 114 C 16.0951 38.4806 14.5076 115 C 15.1154 39.2826 13.7250 116 C 14.0961 40.0638 14.0651 117 C 13.0806 40.8815 13.3560 118 C 12.0650 41.6514 13.7768 119 C 11.0554 42.4433 12.9068 120 C 9.9716 43.2038 13.2319 121 C 9.0394 44.1836 12.6042 122 C 8.0983 45.1311 13.4964 123 H 28.0296 30.3990 14.1792 124 H 26.1502 29.9745 16.6756 125 H 24.0202 31.8753 16.5131 126 H 23.8233 33.1335 13.6381 127 H 21.9948 33.6716 16.2608 128 H 19.9999 35.2604 16.0596 129 H 19.4022 36.1461 13.0846 130 H 17.9768 36.8673 15.8907 131 H 17.3530 37.6583 12.8926 132 H 15.3576 39.1483 12.5639 133 H 13.8565 40.1990 15.2411 134 H 13.3192 40.7405 12.1858 135 H 11.3604 42.2189 11.7737 136 H 9.3349 42.6135 14.0172 137 C 25.2177 30.6712 13.5311 138 H 26.0626 30.2075 13.0127 139 H 24.6756 31.3128 12.8154 140 H 24.4774 29.7820 13.7863 141 C 21.5590 34.6402 12.8842 142 H 22.4270 34.0396 12.4619 143 H 21.7369 35.7045 12.5930 144 H 20.6550 34.2702 12.3405 145 C 15.7735 38.6531 16.0122 146 H 16.4876 38.0714 16.6616 147 H 14.7402 38.2901 16.2621 148 H 15.8471 39.7252 16.3278 149 C 11.7150 41.9512 15.2316 150 H 12.4205 41.4471 15.9507 151 H 10.6864 41.5872 15.5036 152 H 11.7562 43.0428 15.4745 153 C 7.3966 46.2577 12.6797 154 C 6.7343 45.7376 11.4317 155 C 7.8120 45.1523 10.5380 156 C 8.8332 44.2913 11.2120 157 C 8.9613 45.8351 14.5402 158 H 9.7391 46.4735 14.0617 159 H 9.4643 45.1123 15.2225 160 H 8.3205 46.5032 15.1778 161 C 7.0303 44.2874 14.2110 162 H 6.3828 43.7262 13.4914 163 H 6.3752 44.9330 14.8388 164 H 7.4962 43.5266 14.8980 165 H 8.3812 46.0167 10.0378 166 H 7.2918 44.6080 9.7052 167 C 9.7009 43.4835 10.2625 168 H 10.7776 43.7652 10.3983 169 H 9.4340 43.6682 9.2163 170 H 9.5692 42.3828 10.4568 171 H 39.1582 16.1077 20.5661 172 H 37.5284 15.4188 20.8799 173 H 38.7857 15.3335 22.1847 174 H 42.5918 16.3223 20.8149 175 H 41.1478 16.3892 21.8860 176 H 42.3544 17.7236 21.8418 177 H 41.9530 15.4206 19.1756 178 H 39.4631 17.6006 24.7591 179 H 37.7097 17.5484 24.5142 180 H 38.4782 19.1596 24.5925 181 H 40.5870 19.2856 24.9492 182 H 42.0075 20.4481 24.5216 183 H 37.4006 17.9295 21.1076 184 H 36.9843 17.0052 22.5792 185 H 5.9956 44.9275 11.7122 186 H 6.1607 46.5268 10.8974 187 H 6.6440 46.8015 13.3330 188 H 8.1441 47.0486 12.3489 189 C 51.1031 6.3273 15.7866 190 C 51.8175 6.1133 16.7798 191 C 51.5483 7.3609 14.7629 192 C 53.1003 6.8866 16.9535 193 C 52.5933 7.9965 14.9161 194 C 53.4646 7.7277 16.1539 195 C 49.5926 6.4301 15.9203 196 C 51.1497 5.9437 18.1531 197 C 50.3257 8.1022 14.2652 198 C 53.2627 7.1984 18.4663 199 C 52.6834 9.4913 14.6164 200 C 49.0786 7.5137 15.0040 201 C 54.0762 9.0824 16.5544 202 C 52.0752 6.6083 19.1794 203 C 49.0484 6.2972 17.0461 204 C 49.9375 6.0225 18.2631 205 C 53.6588 10.2462 15.5910 206 C 50.3715 9.2864 14.0438 207 C 51.6617 10.0580 14.2336 208 C 53.7476 8.2748 18.7858 209 C 54.2130 9.3219 17.7649 210 C 48.1847 8.2675 15.3212 211 C 47.9295 7.2239 17.4432 212 C 51.5724 7.2309 20.1378 213 C 49.3122 6.7942 19.4437 214 C 49.2583 10.2642 14.4361 215 C 53.4436 11.4356 16.0049 216 C 47.5239 8.1140 16.6951 217 C 51.2882 11.4634 14.7611 218 C 53.1484 9.0378 19.9644 219 C 48.1477 9.7931 15.0859 220 C 50.0575 7.3174 20.2792 221 C 53.9477 10.7959 18.2612 222 C 48.0878 7.5171 18.9352 223 C 52.1669 8.5473 20.5692 224 C 52.2115 11.9979 15.5210 225 C 49.8032 11.5019 14.8776 226 C 53.6117 11.7271 17.4425 227 C 53.2413 10.5277 19.6388 228 C 47.1851 9.5385 17.1606 229 C 47.5518 10.5280 16.0966 230 C 49.7257 8.7161 20.8028 231 C 47.8037 8.6649 19.3381 232 C 51.0341 9.4713 20.9853 233 C 51.4344 12.7303 16.7336 234 C 49.2709 12.4473 15.6565 235 C 52.4461 12.4737 17.8760 236 C 47.3073 9.7166 18.3987 237 C 52.3026 11.2513 19.9800 238 C 48.7250 9.2939 20.3856 239 C 47.7605 11.8104 16.5367 240 C 51.1034 10.6776 20.7168 241 C 50.2015 12.7930 16.7845 242 C 51.8108 12.3162 19.0181 243 C 47.9476 11.1092 18.8242 244 C 48.7918 10.7975 20.0332 245 C 48.2451 11.8802 17.9753 246 C 49.8656 11.3904 20.2135 247 C 49.5616 12.6012 18.1314 248 C 50.3216 12.3739 19.1602 249 H 47.2934 13.8928 16.9274 250 H 49.0926 14.5407 15.3123 251 H 49.0255 13.5372 13.8436 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C C C C H HH C | | | C C H C C C H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C H | | | CH H C C C C CHCC H | | | H H C C CHNH H H CCH C | | | H C H CHC CCHC C C C H | | | H H H O HCCCH N | | | HC N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N CN H C H C CCC C / | / H H CC HC C C CC C / | / C C CC H CC C C CC / | / H HC CC C CC H C C C / | / C HH CCCC H C C C / | / H C C NH CC C C / | / H H C C C HC CC / | / H C CH C C CC / | / HC C C C C / | / C CCC C / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:09:32 -1146.185395 4 10 iter: 2 03:09:56 -1.47 -1139.755228 14 11 iter: 3 03:10:19 -1.68 -1138.805993 32 10 iter: 4 03:10:42 -1.81 -1137.517699 6 10 iter: 5 03:11:04 -2.02 -1137.181163 9 7 iter: 6 03:11:25 -2.22 -1137.109478 0 6 iter: 7 03:11:44 -2.49 -1137.090970 0 4 iter: 8 03:12:04 -2.77 -1137.077319 0 4 iter: 9 03:12:23 -3.08 -1137.071472 0 4 iter: 10 03:12:43 -3.31 -1137.069060 0 4 iter: 11 03:13:02 -3.57 -1137.068417 0 3 iter: 12 03:13:21 -3.83 -1137.068673 0 3 iter: 13 03:13:40 -4.06 -1137.068852 0 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +1244.245578 Potential: -1357.239136 External: +0.000000 XC: -1065.708590 Entropy (-ST): -0.000000 Local: +41.633295 ------------------------- Free Energy: -1137.068852 Zero Kelvin: -1137.068852 Fermi Level: -3.84811 Band Eigenvalues Occupancy 0 -25.08856 2.00000 1 -24.78649 2.00000 2 -24.15281 2.00000 3 -23.95914 2.00000 4 -23.58617 2.00000 5 -23.56934 2.00000 6 -23.44016 2.00000 7 -23.21168 2.00000 8 -22.89916 2.00000 9 -22.72031 2.00000 10 -22.61961 2.00000 11 -22.56531 2.00000 12 -22.52662 2.00000 13 -22.48245 2.00000 14 -22.32914 2.00000 15 -22.09289 2.00000 16 -21.66757 2.00000 17 -21.52085 2.00000 18 -21.39820 2.00000 19 -21.38794 2.00000 20 -21.33967 2.00000 21 -21.31854 2.00000 22 -21.26481 2.00000 23 -21.01311 2.00000 24 -20.95095 2.00000 25 -20.92403 2.00000 26 -20.91931 2.00000 27 -20.86877 2.00000 28 -20.81333 2.00000 29 -20.55882 2.00000 30 -20.27609 2.00000 31 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20.7873 15.6958 75 C 40.5464 20.3263 11.9368 76 H 40.4448 19.2638 12.2616 77 H 40.2182 20.4011 10.8787 78 H 39.8704 20.9610 12.5544 79 C 44.8494 22.0033 9.9318 80 H 44.2462 21.9662 8.9992 81 H 45.7229 21.3206 9.8123 82 H 45.2278 23.0403 10.0712 83 C 41.9644 20.4561 21.9606 84 H 41.8763 21.5371 22.2074 85 H 41.8159 20.3591 20.8704 86 H 43.0100 20.1331 22.1845 87 C 37.8481 17.2959 21.9225 88 C 38.3673 15.9718 21.3576 89 C 33.3505 25.8403 16.1231 90 O 33.7027 26.6698 15.2546 91 N 32.0559 26.0135 16.7003 92 C 31.0234 27.0003 16.3395 93 H 31.8204 25.3345 17.4460 94 C 31.0713 27.8836 15.2154 95 C 30.0378 28.7793 14.9078 96 C 28.8301 28.9364 15.6588 97 C 28.7872 28.0605 16.7965 98 C 29.8176 27.1477 17.1081 99 H 31.9355 27.8628 14.5352 100 H 30.1530 29.4174 14.0020 101 H 29.6944 26.4920 17.9980 102 H 27.8774 28.1105 17.4369 103 C 27.7545 29.9182 15.1867 104 C 26.5180 30.3740 15.6505 105 C 25.5527 31.3289 14.8673 106 C 24.3269 32.0670 15.4207 107 C 23.4715 32.9704 14.7195 108 C 22.2520 33.7251 15.1479 109 C 21.3521 34.5257 14.3780 110 C 20.1721 35.2981 14.9235 111 C 19.2432 36.0934 14.2183 112 C 18.1116 36.8843 14.7495 113 C 17.1876 37.6725 14.0324 114 C 16.0501 38.5141 14.5255 115 C 15.1624 39.2488 13.6869 116 C 14.0415 40.1038 14.1104 117 C 13.1337 40.8423 13.3177 118 C 12.0129 41.6979 13.7721 119 C 11.1215 42.3848 12.8786 120 C 9.9695 43.2354 13.3051 121 C 9.0026 44.1997 12.5873 122 C 8.0966 45.1315 13.4852 123 H 28.0173 30.3934 14.2041 124 H 26.1628 29.9730 16.6458 125 H 24.0182 31.8714 16.4863 126 H 23.8203 33.1284 13.6666 127 H 21.9949 33.6744 16.2395 128 H 19.9971 35.2664 16.0343 129 H 19.3986 36.1399 13.1072 130 H 17.9777 36.8670 15.8632 131 H 17.3558 37.6552 12.9195 132 H 15.3591 39.1525 12.5872 133 H 13.8595 40.1983 15.2087 134 H 13.3169 40.7376 12.2135 135 H 11.3520 42.2132 11.8016 136 H 9.3275 42.6071 13.9835 137 C 25.1903 30.6394 13.5408 138 H 26.0607 30.2105 13.0161 139 H 24.6815 31.3077 12.8219 140 H 24.4792 29.7885 13.7831 141 C 21.5703 34.6343 12.8757 142 H 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48.1595 8.3270 15.3698 211 C 47.9827 7.2050 17.4899 212 C 51.5358 7.2852 20.1547 213 C 49.2938 6.7922 19.3709 214 C 49.3013 10.2405 14.4595 215 C 53.4977 11.5067 15.9505 216 C 47.5460 8.1794 16.6514 217 C 51.2514 11.3926 14.7532 218 C 53.1692 9.0597 19.8990 219 C 48.1750 9.7475 15.0968 220 C 50.1046 7.3735 20.2892 221 C 53.9414 10.6765 18.3269 222 C 48.1291 7.4856 18.8899 223 C 52.1005 8.5389 20.5625 224 C 52.1422 12.0380 15.5812 225 C 49.8189 11.4689 14.8463 226 C 53.6707 11.8121 17.4584 227 C 53.2541 10.4645 19.5971 228 C 47.2157 9.5090 17.1186 229 C 47.5401 10.4885 16.1027 230 C 49.7917 8.6892 20.7830 231 C 47.8305 8.7294 19.3456 232 C 51.0293 9.4059 20.9560 233 C 51.4927 12.6737 16.7228 234 C 49.1608 12.4139 15.7287 235 C 52.3895 12.4823 17.8421 236 C 47.3643 9.7489 18.4458 237 C 52.2361 11.2689 19.9632 238 C 48.6930 9.3346 20.3243 239 C 47.8918 11.8922 16.4870 240 C 51.0970 10.7261 20.6616 241 C 50.1314 12.7863 16.8230 242 C 51.7614 12.2680 19.0517 243 C 47.9539 11.0119 18.8553 244 C 48.7647 10.7370 20.0060 245 C 48.2937 11.9338 17.9423 246 C 49.9294 11.3951 20.1787 247 C 49.5554 12.5690 18.0984 248 C 50.3482 12.3204 19.1829 249 H 47.2788 13.8877 16.9241 250 H 49.0933 14.5400 15.3064 251 H 49.0213 13.5387 13.8429 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C C C C H HH C | | | C C H C C C H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C H | | | H H C C C C CHCC H | | | H CH C C CHNH H H C CH C | | | H C H CHC CCHC C C C H | | | H H H O HCCCH N | | | H C N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N C H C H CCC C / | / H H CC HCCC C CC C / | / C C C H CC C C CC / | / H HC CC C C H C C C / | / C H CCCC H C C C / | / H C C NH CC CC C / | / H H CCC C HC CC / | / H C CH C C CC / | / HC C C C CC / | / C CCC / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:14:22 -1175.944631 60 10 iter: 2 03:14:46 -1.56 -1184.150615 101 12 iter: 3 03:15:09 -1.49 -1169.578697 87 12 iter: 4 03:15:32 -1.86 -1167.263453 26 10 iter: 5 03:15:53 -2.05 -1166.865043 4 6 iter: 6 03:16:13 -2.22 -1166.750987 15 6 iter: 7 03:16:33 -2.46 -1166.784296 6 4 iter: 8 03:16:54 -2.51 -1166.713283 2 5 iter: 9 03:17:14 -2.69 -1166.692329 3 5 iter: 10 03:17:33 -3.03 -1166.683028 3 5 iter: 11 03:17:52 -3.18 -1166.686759 2 3 iter: 12 03:18:11 -3.37 -1166.684366 3 3 iter: 13 03:18:30 -3.66 -1166.683232 3 3 iter: 14 03:18:49 -3.74 -1166.683315 2 2 iter: 15 03:19:08 -3.88 -1166.683711 2 2 iter: 16 03:19:27 -4.14 -1166.683771 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +1196.126392 Potential: -1331.537449 External: +0.000000 XC: -1073.152911 Entropy (-ST): -0.003982 Local: +41.882187 ------------------------- Free Energy: -1166.685762 Zero Kelvin: -1166.683771 Fermi Level: -3.82049 Band Eigenvalues Occupancy 0 -25.46771 2.00000 1 -24.23360 2.00000 2 -24.07470 2.00000 3 -24.00865 2.00000 4 -23.73285 2.00000 5 -23.73213 2.00000 6 -23.55372 2.00000 7 -23.43878 2.00000 8 -22.88507 2.00000 9 -22.77783 2.00000 10 -22.74349 2.00000 11 -22.70759 2.00000 12 -22.64770 2.00000 13 -22.62021 2.00000 14 -22.56547 2.00000 15 -22.41670 2.00000 16 -21.56535 2.00000 17 -21.52887 2.00000 18 -21.40319 2.00000 19 -21.31470 2.00000 20 -21.24235 2.00000 21 -21.15279 2.00000 22 -20.90267 2.00000 23 -20.89597 2.00000 24 -20.86161 2.00000 25 -20.83898 2.00000 26 -20.78034 2.00000 27 -20.73228 2.00000 28 -20.72287 2.00000 29 -20.21225 2.00000 30 -20.04732 2.00000 31 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7.0902 17.5521 212 C 51.5390 7.2501 20.2759 213 C 49.2198 6.6800 19.3878 214 C 49.2774 10.3477 14.3373 215 C 53.2970 11.3032 16.1461 216 C 47.4245 8.1901 16.5838 217 C 51.3401 11.4377 14.6429 218 C 53.3110 9.0906 19.9283 219 C 48.0518 9.7954 15.0713 220 C 50.1260 7.3505 20.4253 221 C 53.9534 10.8615 18.2133 222 C 48.0600 7.3616 18.9119 223 C 52.0965 8.4939 20.6897 224 C 52.3135 12.0719 15.5653 225 C 49.8845 11.4815 14.8568 226 C 53.4393 11.5479 17.3776 227 C 53.4219 10.5000 19.6039 228 C 47.1106 9.4811 17.0490 229 C 47.5074 10.5196 16.1330 230 C 49.8180 8.6292 20.9141 231 C 47.7351 8.7486 19.4233 232 C 51.0322 9.3405 21.0761 233 C 51.6483 12.7798 16.6772 234 C 49.2631 12.5044 15.6660 235 C 52.5071 12.5172 17.8037 236 C 47.2517 9.7828 18.5345 237 C 52.2114 11.3753 20.0700 238 C 48.5658 9.3850 20.3750 239 C 47.6694 11.8169 16.5392 240 C 51.1201 10.8282 20.7492 241 C 50.1743 12.8207 16.7976 242 C 51.8519 12.3557 19.1091 243 C 47.8335 10.9972 18.9554 244 C 48.6371 10.7524 20.0582 245 C 48.2661 11.9741 17.8957 246 C 49.9865 11.5165 20.2774 247 C 49.4644 12.6997 18.0235 248 C 50.3802 12.4455 19.2592 249 H 47.3519 13.9330 16.9568 250 H 49.0913 14.5641 15.3337 251 H 49.0395 13.5476 13.8204 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C C C C C H HH C | | | C H H C C C H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C | | | CH H C C C C CHCC HH | | | H H C C CHNH H H CCH C | | | H C H CHC CCHC C C C H | | | H H H O HCCCH N | | | HC N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N CN H C HC CCCC C / | / H H CC C C C C C / | / C C CC H CC C CC C / | / H HC CC C CC H C C CCC / | / C HH C C H C C / | / HC C CC NH CC CC C / | / H H C C C HC CC / | / H CC H C C C C / | / CH C C C C / | / C CCC C / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:20:11 -1205.143657 61 12 iter: 2 03:20:37 -1.11 -2499.553246 281 15 iter: 3 03:21:03 -0.37 -1214.383300 296 16 iter: 4 03:21:27 -1.11 -1147.332714 29 11 iter: 5 03:21:49 -1.46 -1137.663849 9 9 iter: 6 03:22:09 -1.68 -1136.064798 6 5 iter: 7 03:22:30 -1.79 -1135.220445 18 6 iter: 8 03:22:51 -1.98 -1135.070192 17 7 iter: 9 03:23:11 -2.18 -1134.989479 0 5 iter: 10 03:23:31 -2.44 -1134.962512 4 4 iter: 11 03:23:51 -2.80 -1134.933412 0 5 iter: 12 03:24:11 -3.02 -1134.917965 5 5 iter: 13 03:24:31 -3.21 -1134.912167 4 4 iter: 14 03:24:51 -3.41 -1134.910897 3 3 iter: 15 03:25:10 -3.60 -1134.910547 2 3 iter: 16 03:25:29 -3.80 -1134.910521 2 3 iter: 17 03:25:48 -4.00 -1134.910579 2 2 iter: 18 03:26:06 -4.19 -1134.910815 1 2 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +1055.675447 Potential: -1211.894400 External: +0.000000 XC: -1020.171143 Entropy (-ST): -0.000022 Local: +41.479292 ------------------------- Free Energy: -1134.910826 Zero Kelvin: -1134.910815 Fermi Level: -4.40943 Band Eigenvalues Occupancy 0 -27.56519 2.00000 1 -24.89603 2.00000 2 -24.51325 2.00000 3 -24.07027 2.00000 4 -23.83450 2.00000 5 -23.66545 2.00000 6 -23.29829 2.00000 7 -23.26799 2.00000 8 -23.17302 2.00000 9 -22.79552 2.00000 10 -22.60368 2.00000 11 -22.55485 2.00000 12 -22.50970 2.00000 13 -22.41597 2.00000 14 -22.38337 2.00000 15 -22.10042 2.00000 16 -22.03246 2.00000 17 -21.89875 2.00000 18 -21.67157 2.00000 19 -21.46269 2.00000 20 -21.31149 2.00000 21 -21.16457 2.00000 22 -20.84599 2.00000 23 -20.83417 2.00000 24 -20.76533 2.00000 25 -20.70542 2.00000 26 -20.50964 2.00000 27 -20.46641 2.00000 28 -20.42234 2.00000 29 -20.34035 2.00000 30 -20.24170 2.00000 31 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15.3694 211 C 47.9691 7.1785 17.5042 212 C 51.5365 7.2771 20.1827 213 C 49.2767 6.7663 19.3748 214 C 49.2958 10.2653 14.4313 215 C 53.4514 11.4597 15.9957 216 C 47.5180 8.1818 16.6358 217 C 51.2718 11.4030 14.7277 218 C 53.2020 9.0668 19.9058 219 C 48.1466 9.7586 15.0909 220 C 50.1096 7.3682 20.3206 221 C 53.9442 10.7192 18.3007 222 C 48.1131 7.4570 18.8950 223 C 52.0995 8.5285 20.5918 224 C 52.1817 12.0458 15.5775 225 C 49.8340 11.4718 14.8487 226 C 53.6173 11.7511 17.4397 227 C 53.2928 10.4727 19.5986 228 C 47.1914 9.5025 17.1025 229 C 47.5326 10.4957 16.1097 230 C 49.7978 8.6753 20.8132 231 C 47.8084 8.7338 19.3635 232 C 51.0299 9.3908 20.9837 233 C 51.5286 12.6982 16.7123 234 C 49.1844 12.4348 15.7143 235 C 52.4167 12.4904 17.8332 236 C 47.3383 9.7567 18.4663 237 C 52.2304 11.2935 19.9879 238 C 48.6636 9.3462 20.3360 239 C 47.8405 11.8748 16.4991 240 C 51.1024 10.7497 20.6818 241 C 50.1413 12.7943 16.8172 242 C 51.7823 12.2883 19.0649 243 C 47.9261 11.0085 18.8784 244 C 48.7352 10.7405 20.0180 245 C 48.2873 11.9431 17.9316 246 C 49.9426 11.4231 20.2015 247 C 49.5344 12.5991 18.0811 248 C 50.3556 12.3493 19.2005 249 H 47.2957 13.8982 16.9316 250 H 49.0928 14.5456 15.3127 251 H 49.0256 13.5407 13.8377 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C C C C H HH C | | | C C H C C C H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C H | | | H H C C C C CHCC H | | | H CH C C CHNH H H CCH C | | | H C H CHC CCHC C C C H | | | H H H O HCCCH N | | | H C N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N C H C H CCC C / | / H H CC HCCC C CC C / | / C C C H CC C CC C / | / H HC CC C C H C C C / | / C HH CCC H C CC / | / H C C NH CC CC C / | / H H CCC C HC CC / | / H C CH C C CC / | / HC C C C CC / | / C CCC / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:26:49 -1210.579523 135 13 iter: 2 03:27:14 -1.27 -1386.879800 137 15 iter: 3 03:27:39 -0.85 -1194.568103 138 15 iter: 4 03:28:03 -1.40 -1173.708343 80 12 iter: 5 03:28:25 -1.76 -1171.041649 2 8 iter: 6 03:28:47 -1.89 -1170.629768 5 8 iter: 7 03:29:08 -2.04 -1170.297713 7 5 iter: 8 03:29:29 -2.19 -1169.979583 8 8 iter: 9 03:29:51 -2.44 -1169.816453 0 7 iter: 10 03:30:12 -2.71 -1169.774887 10 7 iter: 11 03:30:32 -2.90 -1169.764839 6 5 iter: 12 03:30:52 -3.11 -1169.761169 4 4 iter: 13 03:31:11 -3.36 -1169.761271 3 3 iter: 14 03:31:30 -3.67 -1169.761300 2 3 iter: 15 03:31:48 -3.95 -1169.761171 2 2 iter: 16 03:32:07 -4.20 -1169.761228 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +1115.339442 Potential: -1270.816674 External: +0.000000 XC: -1055.568414 Entropy (-ST): -0.001585 Local: +41.285211 ------------------------- Free Energy: -1169.762020 Zero Kelvin: -1169.761228 Fermi Level: -3.98277 Band Eigenvalues Occupancy 0 -25.88374 2.00000 1 -24.18003 2.00000 2 -24.01836 2.00000 3 -23.99090 2.00000 4 -23.96995 2.00000 5 -23.63783 2.00000 6 -23.56326 2.00000 7 -23.44143 2.00000 8 -22.86460 2.00000 9 -22.70288 2.00000 10 -22.67032 2.00000 11 -22.64273 2.00000 12 -22.62703 2.00000 13 -22.61510 2.00000 14 -22.57867 2.00000 15 -22.49942 2.00000 16 -21.67798 2.00000 17 -21.64584 2.00000 18 -21.58287 2.00000 19 -21.34433 2.00000 20 -21.24634 2.00000 21 -21.14477 2.00000 22 -20.83824 2.00000 23 -20.77550 2.00000 24 -20.75580 2.00000 25 -20.73940 2.00000 26 -20.70647 2.00000 27 -20.68271 2.00000 28 -20.63294 2.00000 29 -20.12820 2.00000 30 -20.10424 2.00000 31 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7.1053 17.5014 212 C 51.5745 7.2005 20.2831 213 C 49.2351 6.6764 19.4754 214 C 49.2173 10.3303 14.3175 215 C 53.2570 11.3765 16.1781 216 C 47.3899 8.1079 16.6328 217 C 51.4022 11.4744 14.6238 218 C 53.3112 9.1104 19.9851 219 C 48.0822 9.8184 14.9943 220 C 50.0774 7.2804 20.4200 221 C 54.0031 10.6326 18.3777 222 C 48.0062 7.3847 18.9678 223 C 52.1768 8.5177 20.6985 224 C 52.2114 12.1178 15.5328 225 C 49.9491 11.5192 14.8306 226 C 53.3639 11.6162 17.3235 227 C 53.3750 10.6259 19.6439 228 C 47.0606 9.4866 17.1512 229 C 47.4339 10.4462 16.1410 230 C 49.7280 8.6702 20.9425 231 C 47.7010 8.6914 19.4372 232 C 51.0454 9.4062 21.1213 233 C 51.7129 12.8132 16.6496 234 C 49.1388 12.5082 15.6971 235 C 52.4380 12.5679 17.8339 236 C 47.1896 9.7629 18.4848 237 C 52.3586 11.3408 20.0662 238 C 48.6006 9.3418 20.4442 239 C 47.7541 11.9950 16.4765 240 C 51.1086 10.7883 20.8162 241 C 50.2178 12.8545 16.7874 242 C 51.8403 12.4086 19.1262 243 C 47.7917 11.0564 18.9392 244 C 48.7125 10.8222 20.1297 245 C 48.2144 11.9368 17.9541 246 C 49.8911 11.5351 20.2835 247 C 49.5181 12.7312 18.0795 248 C 50.3620 12.5257 19.2148 249 H 47.3840 13.9726 16.9790 250 H 49.0907 14.6073 15.3494 251 H 49.0510 13.5697 13.7815 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CCH H C H | / | H H HH CH | / | C CC C C H H H | * | HH C C C H HH C | | | C C H H C C C H H C H | | | H C H H C C C H H C C H | | | H H H C C C H H H H C C | | | H H C C C C CHCC H | | | H CH C C CHN H H H C CH C | | | H C H C C CCHC C C C H | | | H H H O HCCCH N | | | H C N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N C H C H C CCC C / | / H H CC C C CC C / | / C C CC H CHC C CC C / | / H H CC C CC H C C CCC / | / C HH CCC H C C / | / HC C C NH CC C C / | / H H CCC C HC C / | / H HCC H C CC CC / | / CH C C C C / | / C CCC C / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:32:53 -1234.594304 91 13 iter: 2 03:33:20 -1.06 -3504.385522 430 17 iter: 3 03:33:46 -0.25 -1184.798358 2 17 iter: 4 03:34:10 -1.32 -1161.665981 20 11 iter: 5 03:34:34 -1.57 -1155.473215 21 11 iter: 6 03:34:56 -1.67 -1153.775160 2 8 iter: 7 03:35:17 -1.76 -1152.511540 45 8 iter: 8 03:35:40 -1.97 -1152.257854 3 9 iter: 9 03:36:00 -2.17 -1152.076888 17 6 iter: 10 03:36:21 -2.50 -1152.016725 0 6 iter: 11 03:36:42 -2.74 -1151.983690 0 6 iter: 12 03:37:02 -2.92 -1151.969425 6 5 iter: 13 03:37:21 -3.15 -1151.963693 5 5 iter: 14 03:37:40 -3.38 -1151.962628 3 4 iter: 15 03:37:59 -3.61 -1151.962564 2 3 iter: 16 03:38:18 -3.79 -1151.962644 1 3 iter: 17 03:38:37 -4.07 -1151.962600 2 2 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -165467.183596) ------------------------- Kinetic: +891.229000 Potential: -1088.321185 External: +0.000000 XC: -995.707746 Entropy (-ST): -0.000010 Local: +40.837337 ------------------------- Free Energy: -1151.962605 Zero Kelvin: -1151.962600 Fermi Level: -4.11395 Band Eigenvalues Occupancy 0 -24.77626 2.00000 1 -24.73674 2.00000 2 -23.96494 2.00000 3 -23.81039 2.00000 4 -23.75086 2.00000 5 -23.21205 2.00000 6 -23.07343 2.00000 7 -23.04861 2.00000 8 -23.02641 2.00000 9 -22.77721 2.00000 10 -22.74936 2.00000 11 -22.29204 2.00000 12 -22.07286 2.00000 13 -21.99881 2.00000 14 -21.74694 2.00000 15 -21.61397 2.00000 16 -21.20466 2.00000 17 -21.17941 2.00000 18 -21.11820 2.00000 19 -20.88067 2.00000 20 -20.85281 2.00000 21 -20.76695 2.00000 22 -20.76591 2.00000 23 -20.72174 2.00000 24 -20.68432 2.00000 25 -20.44710 2.00000 26 -20.30771 2.00000 27 -20.26894 2.00000 28 -20.10904 2.00000 29 -20.05755 2.00000 30 -19.93238 2.00000 31 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11.9403 76 H 40.4402 19.2530 12.2735 77 H 40.2216 20.4089 10.8761 78 H 39.8628 20.9584 12.5551 79 C 44.8539 22.0037 9.9245 80 H 44.2372 21.9663 8.9974 81 H 45.7390 21.3298 9.8133 82 H 45.2403 23.0397 10.0641 83 C 41.9571 20.4488 21.9535 84 H 41.8764 21.5371 22.2048 85 H 41.8057 20.3503 20.8598 86 H 43.0138 20.1409 22.1882 87 C 37.8527 17.3020 21.9225 88 C 38.3777 15.9679 21.3512 89 C 33.3500 25.8657 16.1132 90 O 33.7222 26.6793 15.2378 91 N 32.0437 26.0428 16.7205 92 C 31.0279 26.9969 16.3399 93 H 31.7948 25.3503 17.4493 94 C 31.0777 27.8771 15.2117 95 C 30.0155 28.7893 14.9072 96 C 28.8053 28.9490 15.6649 97 C 28.7799 28.0650 16.7911 98 C 29.8265 27.1374 17.1090 99 H 31.9522 27.8654 14.5368 100 H 30.1521 29.4169 13.9942 101 H 29.6789 26.4825 17.9972 102 H 27.8917 28.1031 17.4521 103 C 27.7361 29.9286 15.1770 104 C 26.5004 30.4020 15.6663 105 C 25.4366 31.2393 14.9249 106 C 24.3874 32.0477 15.4415 107 C 23.4381 32.9805 14.7022 108 C 22.2922 33.6945 15.1625 109 C 21.3184 34.5525 14.3799 110 C 20.2245 35.2628 14.9337 111 C 19.2168 36.1167 14.2090 112 C 18.1461 36.8604 14.7592 113 C 17.1522 37.7057 14.0207 114 C 16.0898 38.4841 14.5327 115 C 15.1381 39.2681 13.6717 116 C 14.0729 40.0842 14.1267 117 C 13.0985 40.8645 13.3082 118 C 12.0189 41.6684 13.7789 119 C 11.0884 42.4284 12.8588 120 C 9.9304 43.1488 13.2149 121 C 9.0378 44.1875 12.5777 122 C 8.1160 45.1154 13.4965 123 H 28.0332 30.3745 14.2012 124 H 26.1561 30.0089 16.6487 125 H 24.0578 31.8977 16.4924 126 H 23.7908 33.1335 13.6653 127 H 22.0137 33.6644 16.2321 128 H 20.0233 35.2448 16.0320 129 H 19.3911 36.1576 13.1176 130 H 17.9919 36.8621 15.8542 131 H 17.3285 37.6719 12.9207 132 H 15.3375 39.1526 12.5853 133 H 13.8749 40.1856 15.2140 134 H 13.2986 40.7609 12.2130 135 H 11.3589 42.2533 11.8058 136 H 9.3701 42.6560 14.0521 137 C 25.2067 30.6678 13.5302 138 H 26.0770 30.2095 13.0087 139 H 24.6701 31.3229 12.8061 140 H 24.5038 29.8063 13.7739 141 C 21.5554 34.6418 12.8759 142 H 22.4156 34.0423 12.4755 143 H 21.7360 35.7052 12.5853 144 H 20.6486 34.2776 12.3298 145 C 15.7921 38.6383 16.0134 146 H 16.4915 38.0689 16.6614 147 H 14.7449 38.2966 16.2616 148 H 15.8423 39.7223 16.3209 149 C 11.7309 41.9369 15.2415 150 H 12.4200 41.4457 15.9540 151 H 10.6889 41.5964 15.4968 152 H 11.7554 43.0397 15.4721 153 C 7.4042 46.2644 12.6835 154 C 6.7259 45.7292 11.4341 155 C 7.8126 45.1594 10.5298 156 C 8.8445 44.2812 11.2239 157 C 8.9663 45.8341 14.5496 158 H 9.7405 46.4719 14.0637 159 H 9.4669 45.1105 15.2302 160 H 8.3173 46.4962 15.1723 161 C 7.0320 44.2787 14.2149 162 H 6.3870 43.7316 13.4868 163 H 6.3780 44.9358 14.8409 164 H 7.4925 43.5234 14.8959 165 H 8.3799 46.0030 10.0423 166 H 7.3079 44.5942 9.7003 167 C 9.6998 43.4832 10.2712 168 H 10.7762 43.7513 10.4027 169 H 9.4324 43.6680 9.2073 170 H 9.5808 42.3836 10.4516 171 H 39.1620 16.1103 20.5655 172 H 37.5242 15.4184 20.8845 173 H 38.7895 15.3330 22.1821 174 H 42.5795 16.3205 20.7918 175 H 41.1497 16.3963 21.8797 176 H 42.3355 17.7245 21.8441 177 H 41.9528 15.4535 19.1599 178 H 39.4648 17.6076 24.7694 179 H 37.7037 17.5495 24.5083 180 H 38.4892 19.1514 24.5944 181 H 40.5833 19.2834 24.9371 182 H 42.0052 20.4416 24.5179 183 H 37.4095 17.9311 21.1101 184 H 36.9868 17.0148 22.5796 185 H 5.9979 44.9285 11.7107 186 H 6.1593 46.5287 10.8935 187 H 6.6527 46.7984 13.3400 188 H 8.1503 47.0452 12.3547 189 C 51.0618 6.3315 15.7150 190 C 51.8565 6.0845 16.8406 191 C 51.4893 7.3156 14.7374 192 C 53.0950 6.8310 17.0201 193 C 52.6851 8.0474 14.9231 194 C 53.5000 7.7922 16.0807 195 C 49.6185 6.4297 15.8524 196 C 51.2369 5.9293 18.1469 197 C 50.3098 8.0183 14.2663 198 C 53.2454 7.1245 18.4332 199 C 52.7627 9.4816 14.6349 200 C 49.1423 7.4691 14.9612 201 C 54.0878 9.0883 16.4836 202 C 52.1039 6.5574 19.1286 203 C 49.0155 6.2743 17.1116 204 C 49.8482 6.0200 18.2763 205 C 53.6598 10.1237 15.5666 206 C 50.3647 9.3765 14.0092 207 C 51.6130 10.1079 14.1950 208 C 53.7933 8.3615 18.8155 209 C 54.2373 9.3650 17.8243 210 C 48.1027 8.3257 15.3502 211 C 47.9424 7.1614 17.5036 212 C 51.5454 7.2592 20.2062 213 C 49.2670 6.7453 19.3983 214 C 49.2774 10.2805 14.4046 215 C 53.4059 11.4402 16.0384 216 C 47.4880 8.1645 16.6351 217 C 51.3024 11.4197 14.7034 218 C 53.2276 9.0770 19.9244 219 C 48.1315 9.7726 15.0683 220 C 50.1021 7.3477 20.3439 221 C 53.9580 10.6989 18.3187 222 C 48.0881 7.4401 18.9120 223 C 52.1176 8.5260 20.6168 224 C 52.1887 12.0627 15.5671 225 C 49.8610 11.4829 14.8445 226 C 53.5580 11.7195 17.4125 227 C 53.3121 10.5086 19.6092 228 C 47.1608 9.4988 17.1139 229 C 47.5095 10.4841 16.1170 230 C 49.7815 8.6741 20.8435 231 C 47.7833 8.7239 19.3808 232 C 51.0335 9.3944 21.0159 233 C 51.5718 12.7252 16.6976 234 C 49.1737 12.4520 15.7103 235 C 52.4217 12.5085 17.8333 236 C 47.3035 9.7582 18.4706 237 C 52.2604 11.3045 20.0062 238 C 48.6489 9.3452 20.3613 239 C 47.8203 11.9029 16.4938 240 C 51.1038 10.7587 20.7133 241 C 50.1592 12.8084 16.8102 242 C 51.7959 12.3164 19.0793 243 C 47.8947 11.0197 18.8926 244 C 48.7299 10.7596 20.0442 245 C 48.2703 11.9416 17.9368 246 C 49.9305 11.4493 20.2207 247 C 49.5306 12.6300 18.0807 248 C 50.3571 12.3906 19.2039 249 H 47.3164 13.9156 16.9427 250 H 49.0923 14.5600 15.3213 251 H 49.0315 13.5475 13.8245 .---------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | H | / | H | / | HHH H H | / | C CH H C H | / | H C H HH CH | / | C CC C H H H | * | HH C C C C H HH C | | | C C H C C C H H C H | | | H C H H H C C C H H C C H | | | H H H C C C H H H H C C | | | H H C C C C CHCC HH | | | H CH C C CHNH H H C CH C | | | H C H CHC CCHC C C C H | | | H H H O HCCCH N | | | H C N H | | .-------------------------------------------------------------------------------H-C-----------------------------------------------------------------. | / N C H C H C CCC C / | / H H CC HC C C CC C / | / C C CC H CC C CC C / | / H HC CC C CC H C C CC / | / C HH CCC H C C / | / HC C C NH CC CC C / | / H H CCC C HC CC / | / H C CH C C C C / | / HC C C C C / | / C CCC C / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 60.141860 0.000000 0.000000 256 0.2349 2. axis: yes 0.000000 53.039900 0.000000 224 0.2368 3. axis: yes 0.000000 0.000000 33.917570 144 0.2355 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 8 x 4 grid with 64 x 64 blocksize Atomic Correction: distributed and block-sparse Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 512*448*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 6 multi-grid levels Coarsest grid: 16 x 14 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -165467.183596 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 252 Number of Atomic Orbitals: 2508 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 728 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 03:39:18 -1211.531001 147 13