[Thu Jul 24 07:13:35 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Single point calculation 2. Density of states and optical spectra VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.463 x 0.463 x 0.463 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs (Pseudo, difference, spin) charge density is TRUE ========================================== Cell parameters: Parameter Value ---------- ------------ a 13.575977 b 13.575977 c 13.575977 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2502.149782 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Untitled_1::C1 0.9378 0.3667 0.2344 Untitled_1::C2 0.8480 0.4384 0.2185 Untitled_1::F1 0.0018 0.4090 0.2987 Untitled_1::F2 0.8998 0.2847 0.2811 Untitled_1::F3 0.7733 0.3776 0.1848 Untitled_1::F4 0.8221 0.4701 0.3103 Untitled_1::C3 -0.0020 0.3264 0.1445 Untitled_1::C4 0.9423 0.2559 0.0747 Untitled_1::F5 0.0306 0.4007 0.0866 Untitled_1::F6 0.0783 0.2804 0.1852 Untitled_1::F8 0.9455 0.1630 0.1161 Untitled_1::O1 -0.0220 0.2595 0.9777 Untitled_1::C5 0.0719 0.2328 0.9497 Untitled_1::F9 0.1430 0.2919 0.9867 Untitled_1::F10 0.0724 0.2411 0.8502 Untitled_1::F11 0.0945 0.1405 0.9755 Untitled_2::C1 0.0370 0.6012 0.1286 Untitled_2::C2 0.1087 0.6916 0.1363 Untitled_2::F1 0.0451 0.5735 0.0328 Untitled_2::F2 0.0777 0.5317 0.1880 Untitled_2::F3 0.1946 0.6492 0.1051 Untitled_2::F4 0.0827 0.7625 0.0710 Untitled_2::C3 0.9275 0.6150 0.1501 Untitled_2::C4 0.8452 0.5305 0.1450 Untitled_2::F5 0.9213 0.6592 0.2406 Untitled_2::F6 0.8996 0.6789 0.0775 Untitled_2::F8 0.8656 0.4835 0.0495 Untitled_2::O1 0.7609 0.5706 0.1510 Untitled_2::C5 0.8572 0.8640 0.1338 Untitled_2::F9 0.8169 0.8027 0.1966 Untitled_2::F10 0.8338 0.8379 0.0435 Untitled_2::F11 0.9541 0.8763 0.1433 Untitled_3::C1 0.2841 0.8369 0.3219 Untitled_3::C2 0.3979 0.8563 0.3024 Untitled_3::F1 0.2716 0.7748 0.3994 Untitled_3::F2 0.2370 0.9240 0.3339 Untitled_3::F3 0.4531 0.7844 0.3445 Untitled_3::F4 0.4061 0.8510 0.2043 Untitled_3::C3 0.2405 0.7797 0.2342 Untitled_3::C4 0.1332 0.7380 0.2399 Untitled_3::F5 0.2357 0.8417 0.1556 Untitled_3::F6 0.3068 0.7051 0.2213 Untitled_3::F8 0.0746 0.8173 0.2579 Untitled_3::O1 0.1247 0.6624 0.3077 Untitled_3::C5 0.0764 0.6642 0.3961 Untitled_3::F9 0.0377 0.7528 0.4186 Untitled_3::F10 0.1428 0.6362 0.4649 Untitled_3::F11 0.0023 0.5979 0.3961 Untitled_4::C1 0.6433 0.8993 0.2956 Untitled_4::C2 0.6513 0.0999 0.1836 Untitled_4::F1 0.6426 0.8037 0.2898 Untitled_4::F2 0.7286 0.9353 0.3215 Untitled_4::F3 0.4434 0.0140 0.2371 Untitled_4::F4 0.6439 0.1012 0.0874 Untitled_4::C3 0.5596 0.9537 0.3484 Untitled_4::C4 0.4488 0.9579 0.3193 Untitled_4::F5 0.5599 0.9119 0.4403 Untitled_4::F6 0.5895 0.0484 0.3545 Untitled_4::F8 0.4024 0.0077 0.3901 Untitled_4::O1 0.2872 0.1649 0.3326 Untitled_4::C5 0.2872 0.1458 0.2450 Untitled_4::F9 0.6055 0.1806 0.2136 Untitled_4::F10 0.3532 0.1782 0.1806 Untitled_4::F11 0.2222 0.0901 0.1985 Untitled_5::C1 0.4829 0.5945 0.9415 Untitled_5::C2 0.3557 0.7249 0.9444 Untitled_5::F1 0.4955 0.4944 0.9374 Untitled_5::F2 0.4913 0.7208 0.7775 Untitled_5::F3 0.2143 0.5361 0.9710 Untitled_5::F4 0.3317 0.7425 0.0364 Untitled_5::C3 0.5694 0.6367 -0.0253 Untitled_5::C4 0.5668 0.8286 -0.0230 Untitled_5::F5 0.5508 0.5882 0.2867 Untitled_5::F6 0.7081 0.7370 -0.0520 Untitled_5::F8 0.6217 0.9053 0.9479 Untitled_5::O1 0.7698 0.9953 0.9981 Untitled_5::C5 0.7855 0.0664 0.9539 Untitled_5::F9 0.7245 0.1111 0.8913 Untitled_5::F10 0.8291 -0.0406 0.7770 Untitled_5::F11 0.8687 0.1167 -0.0483 Untitled_6::C1 0.4928 0.7344 0.6153 Untitled_6::C2 0.6032 0.7782 0.6305 Untitled_6::F1 0.4641 0.7700 0.5276 Untitled_6::F2 0.4959 0.6358 0.6098 Untitled_6::F3 0.5886 0.8622 0.7889 Untitled_6::F4 0.6652 0.7163 0.5832 Untitled_6::C3 0.4365 0.7747 0.7105 Untitled_6::C4 0.3494 0.8008 0.7767 Untitled_6::F5 0.3053 0.8837 0.7438 Untitled_6::F6 0.2344 0.7378 0.6465 Untitled_6::F8 0.2979 0.9719 0.9006 Untitled_6::O1 0.1114 0.9494 0.9141 Untitled_6::C5 0.1332 0.8453 0.7315 Untitled_6::F9 0.1991 0.4894 0.5888 Untitled_6::F10 0.1013 0.7866 0.5727 Untitled_6::F11 -0.0270 0.7582 0.6821 Untitled_7::C1 0.2750 0.0139 0.5945 Untitled_7::C2 0.2301 0.9000 0.5743 Untitled_7::F1 0.3609 0.0041 0.5429 Untitled_7::F2 0.2123 0.0732 0.5448 Untitled_7::F3 0.1700 0.9175 0.4968 Untitled_7::F4 0.3110 0.8502 0.5436 Untitled_7::C3 0.3229 0.0860 0.6769 Untitled_7::C4 0.4288 0.0630 0.7072 Untitled_7::F5 0.3320 0.1721 0.6206 Untitled_7::F6 0.2739 0.1097 0.7581 Untitled_7::F8 0.4500 0.0837 0.7993 Untitled_7::O1 0.5056 0.0445 0.6515 Untitled_7::C5 0.5406 0.1119 0.5782 Untitled_7::F9 0.5011 0.0982 0.4906 Untitled_7::F10 0.6375 0.0990 0.5727 Untitled_7::F11 0.5150 0.2020 0.6054 Untitled_8::C1 0.0331 0.9543 0.8502 Untitled_8::C2 0.9225 0.6878 0.6332 Untitled_8::F1 0.9886 0.0427 0.8482 Untitled_8::F2 -0.0363 0.8860 0.8728 Untitled_8::F3 0.8555 0.7348 0.5771 Untitled_8::F4 -0.0189 0.6343 0.5750 Untitled_8::C3 0.0783 0.9376 0.7450 Untitled_8::C4 0.1728 0.8176 0.6351 Untitled_8::F5 0.0040 0.9436 0.6762 Untitled_8::F6 0.1355 0.0192 0.7249 Untitled_8::F8 0.1172 0.4530 0.5341 Untitled_8::O1 0.1635 0.7955 0.8100 Untitled_8::C5 0.1272 0.7067 0.8436 Untitled_8::F9 0.0336 0.7140 0.8709 Untitled_8::F10 0.1811 0.6910 0.9239 Untitled_8::F11 0.1398 0.6333 0.7782 Untitled_9::C1 0.7380 0.5213 0.7776 Untitled_9::C2 0.7326 0.4141 0.8218 Untitled_9::F1 0.6462 0.5513 0.7528 Untitled_9::F2 0.7650 0.5746 0.8575 Untitled_9::F3 0.7699 0.3428 0.7613 Untitled_9::F4 0.7867 0.4118 0.9046 Untitled_9::C3 0.8057 0.5443 0.6850 Untitled_9::C4 0.8788 0.6248 0.7174 Untitled_9::F5 0.8585 0.4660 0.6506 Untitled_9::F6 0.7515 0.5733 0.6067 Untitled_9::F8 0.8368 0.6986 0.7725 Untitled_9::O1 0.9486 0.5847 0.7804 Untitled_9::C5 0.9901 0.4922 0.7895 Untitled_9::F9 0.0410 0.4983 0.8732 Untitled_9::F10 0.0470 0.4714 0.7117 Untitled_9::F11 0.9282 0.4161 0.8024 Untitled_10::C1 0.5063 0.3129 0.9924 Untitled_10::C2 0.4732 0.3776 0.0783 Untitled_10::F1 0.5166 0.2241 0.0394 Untitled_10::F2 0.4419 0.3015 0.9198 Untitled_10::F3 0.3962 0.3509 0.1273 Untitled_10::F4 0.5309 0.4375 0.1242 Untitled_10::C3 0.6083 0.3370 0.9451 Untitled_10::C4 0.6258 0.3903 0.8466 Untitled_10::F5 0.6680 0.3672 0.0187 Untitled_10::F6 0.6404 0.2459 0.9141 Untitled_10::F8 0.6369 0.5670 -0.0049 Untitled_10::O1 0.5600 0.3871 0.7786 Untitled_10::C5 0.5885 0.3634 0.6734 Untitled_10::F9 0.6345 0.2771 0.6861 Untitled_10::F10 0.6492 0.4253 0.6288 Untitled_10::F11 0.5059 0.3597 0.6247 Untitled_11::C1 0.3598 0.8053 0.8823 Untitled_11::C2 0.3778 0.9108 0.9165 Untitled_11::F1 0.4772 0.7683 0.0964 Untitled_11::F2 0.0738 0.9595 0.0144 Untitled_11::F3 0.4623 0.8742 0.6883 Untitled_11::F4 0.3245 0.1563 0.9689 Untitled_11::C3 0.3745 0.6179 0.9181 Untitled_11::C4 0.3111 0.5260 0.9622 Untitled_11::F5 0.3469 0.6136 0.8190 Untitled_11::F6 0.4809 0.5085 0.7481 Untitled_11::F8 0.3469 0.5145 0.0569 Untitled_11::O1 0.3306 0.4410 0.9096 Untitled_11::C5 0.2779 0.4016 0.8294 Untitled_11::F9 0.3126 0.4317 0.7423 Untitled_11::F10 0.1828 0.4234 0.8330 Untitled_11::F11 0.2871 0.3036 0.8338 Untitled_12::C1 0.5011 0.8572 0.0554 Untitled_12::C2 0.4189 0.9341 0.0200 Untitled_12::F1 0.5630 0.9086 0.1228 Untitled_12::F2 0.4717 0.6045 0.2091 Untitled_12::F3 0.3443 0.9611 0.0788 Untitled_12::F4 0.4757 0.0173 0.0071 Untitled_12::C3 0.6210 0.7345 -0.0026 Untitled_12::C4 0.6443 0.8005 0.7351 Untitled_12::F5 0.8178 0.9525 0.1566 Untitled_12::F6 0.6494 0.7297 0.0955 Untitled_12::F8 0.6598 0.7164 0.7837 Untitled_12::O1 0.7363 0.8427 0.7273 Untitled_12::C5 0.7519 0.9431 0.7201 Untitled_12::F9 0.6794 0.0072 0.7459 Untitled_12::F10 0.6143 0.8670 0.5860 Untitled_12::F11 0.7737 0.9616 0.6245 H_head 0.8651 0.2791 0.0667 H_tail 0.4379 0.9381 0.8700 Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 F PAW_PBE F 08Apr2002 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the electronic energy is not met after 60 iterations! Whether the electronic energy is sufficiently converged can be assessed from VASP.out or OSZICAR.out. ========================================================= ========================================================= VASP energy: -1082.565688 eV for C60O12F120H2 cell Electronic contributions: Empirical Formula Cell C30O6F60H (C30O6F60H)2 ----------------- ----------------- VASP Energy -541.282844 -1082.565688 eV = -52225.842 -104451.685 kJ/mol Density: 2.120 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: 5.404 GPa = 54.039 kbar XX YY ZZ YZ XZ XY Stress: -3.387 -6.485 -6.340 0.836 -2.922 -0.573 GPa = -33.868 -64.847 -63.403 8.364 -29.219 -5.730 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 0.0062 0.0035 0.0218 0.0842 0.0481 0.2956 Untitled_1::C2 0.0331 -0.0009 -0.0171 0.4492 -0.0116 -0.2319 Untitled_1::F1 -0.0111 -0.0032 -0.0026 -0.1509 -0.0437 -0.0350 Untitled_1::F2 -0.0044 -0.0094 0.0030 -0.0604 -0.1273 0.0407 Untitled_1::F3 -0.0110 0.0068 0.0051 -0.1492 0.0927 0.0691 Untitled_1::F4 -0.0041 0.0006 -0.0035 -0.0556 0.0082 -0.0476 Untitled_1::C3 0.0113 -0.0001 0.0054 0.1528 -0.0012 0.0737 Untitled_1::C4 0.0066 -0.0002 -0.0011 0.0902 -0.0021 -0.0155 Untitled_1::F5 0.0029 0.0031 0.0111 0.0397 0.0418 0.1507 Untitled_1::F6 -0.0010 -0.0077 -0.0056 -0.0132 -0.1046 -0.0757 Untitled_1::F8 -0.0018 -0.0071 0.0025 -0.0245 -0.0961 0.0337 Untitled_1::O1 -0.0171 0.0083 0.0075 -0.2320 0.1122 0.1020 Untitled_1::C5 0.0459 0.0120 0.0038 0.6228 0.1628 0.0515 Untitled_1::F9 -0.0044 0.0062 -0.0011 -0.0598 0.0846 -0.0152 Untitled_1::F10 -0.0036 -0.0044 0.0006 -0.0485 -0.0600 0.0085 Untitled_1::F11 -0.0004 -0.0079 0.0109 -0.0056 -0.1074 0.1482 Untitled_2::C1 0.0158 -0.0081 0.0178 0.2138 -0.1104 0.2419 Untitled_2::C2 -0.0119 -0.0053 0.0013 -0.1620 -0.0718 0.0173 Untitled_2::F1 -0.0072 0.0005 -0.0006 -0.0979 0.0071 -0.0081 Untitled_2::F2 -0.0003 0.0029 0.0006 -0.0047 0.0397 0.0078 Untitled_2::F3 -0.0085 0.0048 0.0039 -0.1152 0.0655 0.0530 Untitled_2::F4 -0.0020 -0.0036 0.0101 -0.0278 -0.0482 0.1373 Untitled_2::C3 -0.0041 -0.0434 0.0003 -0.0559 -0.5899 0.0047 Untitled_2::C4 -0.0347 0.0150 0.0385 -0.4716 0.2036 0.5234 Untitled_2::F5 -0.0112 0.0071 -0.0065 -0.1521 0.0965 -0.0886 Untitled_2::F6 -0.0182 0.0072 0.0030 -0.2472 0.0978 0.0410 Untitled_2::F8 -0.0083 0.0099 0.0160 -0.1122 0.1346 0.2166 Untitled_2::O1 0.0726 -0.0381 -0.0069 0.9852 -0.5175 -0.0932 Untitled_2::C5 -0.0094 0.1468 -0.0014 -0.1276 1.9924 -0.0196 Untitled_2::F9 0.0006 -0.0904 0.0770 0.0083 -1.2266 1.0455 Untitled_2::F10 0.0148 -0.0142 -0.0492 0.2015 -0.1921 -0.6679 Untitled_2::F11 -0.0038 -0.0390 0.0041 -0.0516 -0.5299 0.0552 Untitled_3::C1 -0.0039 -0.0032 0.0032 -0.0534 -0.0440 0.0438 Untitled_3::C2 -0.0052 0.0215 -0.0066 -0.0708 0.2920 -0.0889 Untitled_3::F1 0.0015 0.0086 -0.0063 0.0210 0.1165 -0.0858 Untitled_3::F2 0.0017 -0.0018 -0.0072 0.0236 -0.0247 -0.0973 Untitled_3::F3 -0.0087 -0.0163 -0.0019 -0.1186 -0.2211 -0.0265 Untitled_3::F4 -0.0138 -0.0220 0.0134 -0.1869 -0.2993 0.1825 Untitled_3::C3 -0.0112 0.0099 -0.0059 -0.1527 0.1345 -0.0808 Untitled_3::C4 -0.0034 -0.0101 0.0191 -0.0465 -0.1377 0.2593 Untitled_3::F5 -0.0024 0.0014 -0.0115 -0.0331 0.0184 -0.1559 Untitled_3::F6 -0.0045 -0.0202 0.0061 -0.0615 -0.2737 0.0834 Untitled_3::F8 -0.0026 0.0019 -0.0001 -0.0352 0.0252 -0.0020 Untitled_3::O1 0.0165 0.0100 -0.0282 0.2246 0.1361 -0.3829 Untitled_3::C5 0.0243 -0.0601 0.0679 0.3303 -0.8154 0.9219 Untitled_3::F9 -0.0178 0.0080 -0.0152 -0.2416 0.1089 -0.2061 Untitled_3::F10 -0.0242 0.0231 -0.0225 -0.3291 0.3142 -0.3053 Untitled_3::F11 0.0140 -0.0005 -0.0154 0.1901 -0.0068 -0.2089 Untitled_4::C1 -0.3097 0.3229 -0.2846 -4.2044 4.3840 -3.8644 Untitled_4::C2 0.0277 0.0076 0.0037 0.3762 0.1030 0.0508 Untitled_4::F1 -0.0057 -0.1901 0.1037 -0.0774 -2.5807 1.4085 Untitled_4::F2 0.1587 0.0133 0.1581 2.1547 0.1804 2.1469 Untitled_4::F3 -0.0025 0.0208 -0.0293 -0.0341 0.2828 -0.3979 Untitled_4::F4 -0.0101 0.0123 -0.0047 -0.1366 0.1669 -0.0640 Untitled_4::C3 0.2281 -0.1810 -0.0308 3.0970 -2.4574 -0.4181 Untitled_4::C4 -0.0003 -0.0046 -0.0045 -0.0037 -0.0624 -0.0607 Untitled_4::F5 -0.0486 0.0393 0.0956 -0.6599 0.5332 1.2982 Untitled_4::F6 0.0161 -0.0083 0.0019 0.2185 -0.1129 0.0257 Untitled_4::F8 -0.0094 -0.0013 -0.0181 -0.1283 -0.0178 -0.2455 Untitled_4::O1 -0.0055 -0.0309 -0.1480 -0.0746 -0.4198 -2.0095 Untitled_4::C5 -0.0065 0.0572 0.1530 -0.0877 0.7761 2.0770 Untitled_4::F9 -0.0050 0.0198 0.0033 -0.0680 0.2686 0.0449 Untitled_4::F10 -0.0011 -0.0019 -0.0036 -0.0152 -0.0253 -0.0493 Untitled_4::F11 -0.0121 -0.0068 -0.0037 -0.1641 -0.0925 -0.0497 Untitled_5::C1 0.0407 0.0204 -0.0062 0.5519 0.2768 -0.0837 Untitled_5::C2 0.0046 0.0571 -0.0865 0.0627 0.7753 -1.1743 Untitled_5::F1 0.0115 0.0566 -0.0072 0.1560 0.7682 -0.0981 Untitled_5::F2 -0.0017 0.0089 0.0019 -0.0231 0.1210 0.0254 Untitled_5::F3 0.0152 0.0045 -0.0033 0.2062 0.0610 -0.0450 Untitled_5::F4 -0.0279 -0.0138 0.0195 -0.3787 -0.1872 0.2646 Untitled_5::C3 -0.0579 -0.0268 -0.0152 -0.7860 -0.3639 -0.2058 Untitled_5::C4 -0.1145 -0.1584 -0.0463 -1.5543 -2.1502 -0.6285 Untitled_5::F5 0.9432 -0.1925 0.9353 12.8054 -2.6138 12.6981 maximum gradient = 18.2223 Untitled_5::F6 -0.0040 -0.0089 -0.0023 -0.0549 -0.1211 -0.0308 Untitled_5::F8 0.0773 0.0438 -0.0005 1.0500 0.5950 -0.0067 Untitled_5::O1 -0.0366 -0.1147 0.0482 -0.4971 -1.5566 0.6550 Untitled_5::C5 0.0549 0.1171 -0.1215 0.7453 1.5902 -1.6492 Untitled_5::F9 -0.0044 -0.0220 -0.0152 -0.0595 -0.2981 -0.2058 Untitled_5::F10 0.0318 0.0515 0.0148 0.4322 0.6992 0.2004 Untitled_5::F11 -0.0087 0.0173 0.0070 -0.1176 0.2348 0.0946 Untitled_6::C1 -0.0062 -0.0281 -0.0015 -0.0840 -0.3814 -0.0209 Untitled_6::C2 0.0003 -0.0021 -0.0102 0.0046 -0.0283 -0.1388 Untitled_6::F1 -0.0187 -0.0129 0.0041 -0.2545 -0.1755 0.0553 Untitled_6::F2 -0.0055 0.0163 -0.0014 -0.0750 0.2217 -0.0191 Untitled_6::F3 0.0030 -0.0024 0.0134 0.0410 -0.0324 0.1818 Untitled_6::F4 -0.0322 0.0081 0.0065 -0.4378 0.1100 0.0879 Untitled_6::C3 -0.0585 0.0109 0.0597 -0.7947 0.1485 0.8100 Untitled_6::C4 0.0537 -0.0626 -0.0171 0.7296 -0.8497 -0.2321 Untitled_6::F5 0.0175 0.0291 -0.0086 0.2377 0.3954 -0.1167 Untitled_6::F6 -0.0133 0.0145 -0.0013 -0.1803 0.1972 -0.0181 Untitled_6::F8 0.0127 -0.0177 0.0241 0.1728 -0.2397 0.3276 Untitled_6::O1 0.0093 0.0056 -0.0014 0.1265 0.0760 -0.0187 Untitled_6::C5 -0.0979 0.0840 -0.0464 -1.3290 1.1406 -0.6305 Untitled_6::F9 -0.4772 -0.2449 -0.3469 -6.4791 -3.3249 -4.7100 Untitled_6::F10 0.0079 0.0087 -0.0071 0.1077 0.1179 -0.0961 Untitled_6::F11 0.0113 0.0063 -0.0024 0.1531 0.0855 -0.0331 Untitled_7::C1 -0.0036 0.0326 0.0073 -0.0487 0.4430 0.0995 Untitled_7::C2 -0.0068 0.0112 -0.0135 -0.0928 0.1525 -0.1827 Untitled_7::F1 -0.0116 0.0175 -0.0082 -0.1579 0.2380 -0.1113 Untitled_7::F2 -0.0056 -0.0033 0.0059 -0.0757 -0.0448 0.0795 Untitled_7::F3 0.0041 0.0212 -0.0059 0.0561 0.2876 -0.0804 Untitled_7::F4 0.0035 0.0121 0.0130 0.0477 0.1646 0.1770 Untitled_7::C3 0.2530 -0.0071 0.0902 3.4352 -0.0967 1.2241 Untitled_7::C4 -0.3157 -0.1390 -0.1208 -4.2854 -1.8865 -1.6405 Untitled_7::F5 -0.0608 0.0539 -0.0245 -0.8250 0.7319 -0.3324 Untitled_7::F6 0.0013 -0.0055 -0.0114 0.0177 -0.0749 -0.1552 Untitled_7::F8 0.0791 0.1034 0.1658 1.0740 1.4033 2.2508 Untitled_7::O1 0.0570 -0.0151 -0.1169 0.7742 -0.2048 -1.5865 Untitled_7::C5 -0.0225 0.0241 0.0483 -0.3050 0.3268 0.6560 Untitled_7::F9 0.0020 -0.0003 0.0241 0.0275 -0.0043 0.3275 Untitled_7::F10 0.0108 0.0136 -0.0012 0.1467 0.1842 -0.0165 Untitled_7::F11 -0.0139 -0.0316 -0.0119 -0.1889 -0.4287 -0.1618 Untitled_8::C1 0.0125 -0.0110 0.0226 0.1701 -0.1490 0.3073 Untitled_8::C2 0.0316 -0.0410 -0.0174 0.4286 -0.5564 -0.2365 Untitled_8::F1 -0.0049 0.0138 -0.0152 -0.0670 0.1867 -0.2060 Untitled_8::F2 -0.0039 -0.0024 -0.0046 -0.0533 -0.0327 -0.0618 Untitled_8::F3 -0.0087 -0.0039 -0.0056 -0.1174 -0.0535 -0.0756 Untitled_8::F4 -0.0030 -0.0004 0.0282 -0.0401 -0.0059 0.3825 Untitled_8::C3 0.0684 -0.1423 -0.0074 0.9286 -1.9323 -0.1006 Untitled_8::C4 -0.0294 0.0288 0.0925 -0.3990 0.3912 1.2552 Untitled_8::F5 -0.0227 0.0240 -0.0041 -0.3079 0.3257 -0.0554 Untitled_8::F6 -0.0200 0.0289 -0.0032 -0.2709 0.3924 -0.0433 Untitled_8::F8 0.5088 0.1859 0.3118 6.9069 2.5238 4.2334 Untitled_8::O1 0.0433 -0.0185 0.0553 0.5876 -0.2512 0.7512 Untitled_8::C5 -0.0225 -0.0078 -0.0212 -0.3060 -0.1055 -0.2876 Untitled_8::F9 -0.0072 0.0052 0.0020 -0.0979 0.0704 0.0270 Untitled_8::F10 -0.0080 0.0116 -0.0044 -0.1085 0.1574 -0.0595 Untitled_8::F11 0.0027 0.0379 0.0154 0.0363 0.5151 0.2093 Untitled_9::C1 0.0089 -0.0227 -0.0069 0.1205 -0.3080 -0.0932 Untitled_9::C2 -0.1434 -0.0286 0.0525 -1.9463 -0.3880 0.7122 Untitled_9::F1 0.0120 -0.0168 0.0095 0.1627 -0.2285 0.1288 Untitled_9::F2 0.0108 -0.0081 0.0066 0.1465 -0.1094 0.0891 Untitled_9::F3 0.0347 -0.0054 -0.0147 0.4705 -0.0740 -0.1993 Untitled_9::F4 -0.0058 -0.0167 -0.0001 -0.0783 -0.2272 -0.0007 Untitled_9::C3 0.0184 -0.0056 -0.0022 0.2501 -0.0765 -0.0305 Untitled_9::C4 0.0140 -0.0118 -0.0008 0.1906 -0.1604 -0.0114 Untitled_9::F5 -0.0130 0.0032 -0.0055 -0.1770 0.0431 -0.0751 Untitled_9::F6 -0.0101 0.0055 0.0104 -0.1372 0.0751 0.1418 Untitled_9::F8 -0.0114 -0.0093 -0.0014 -0.1554 -0.1256 -0.0190 Untitled_9::O1 -0.0216 0.0169 -0.0018 -0.2934 0.2294 -0.0244 Untitled_9::C5 0.0509 -0.0227 -0.0583 0.6914 -0.3076 -0.7918 Untitled_9::F9 -0.0027 0.0170 0.0261 -0.0369 0.2310 0.3543 Untitled_9::F10 -0.0070 0.0048 0.0193 -0.0946 0.0651 0.2617 Untitled_9::F11 -0.0136 -0.0129 0.0055 -0.1852 -0.1747 0.0753 Untitled_10::C1 -0.0475 0.1548 0.3059 -0.6454 2.1013 4.1529 Untitled_10::C2 0.0196 -0.0483 -0.5099 0.2662 -0.6559 -6.9220 Untitled_10::F1 0.0137 -0.1160 -0.0421 0.1859 -1.5753 -0.5722 Untitled_10::F2 -0.0099 -0.0241 -0.0016 -0.1348 -0.3271 -0.0220 Untitled_10::F3 -0.1059 -0.0870 0.1452 -1.4377 -1.1806 1.9714 Untitled_10::F4 0.1400 0.0946 0.1499 1.9009 1.2849 2.0349 Untitled_10::C3 0.0395 0.0321 -0.1417 0.5361 0.4358 -1.9235 Untitled_10::C4 0.1677 0.0850 0.2183 2.2769 1.1541 2.9638 Untitled_10::F5 -0.0077 0.0004 0.0050 -0.1043 0.0061 0.0673 Untitled_10::F6 0.0014 -0.0819 0.0544 0.0194 -1.1118 0.7382 Untitled_10::F8 0.0131 -0.0023 0.0063 0.1776 -0.0311 0.0851 Untitled_10::O1 0.0202 -0.0657 -0.1761 0.2741 -0.8916 -2.3902 Untitled_10::C5 -0.0389 -0.0214 0.0787 -0.5276 -0.2900 1.0678 Untitled_10::F9 0.0029 -0.0161 -0.0382 0.0391 -0.2181 -0.5183 Untitled_10::F10 -0.0122 -0.0105 0.0148 -0.1650 -0.1422 0.2008 Untitled_10::F11 -0.0130 0.0421 0.0229 -0.1770 0.5718 0.3110 Untitled_11::C1 -0.0021 -0.1046 -0.0127 -0.0290 -1.4198 -0.1721 Untitled_11::C2 -0.0236 0.0064 -0.0011 -0.3208 0.0868 -0.0149 Untitled_11::F1 0.0238 0.0126 -0.0116 0.3227 0.1714 -0.1582 Untitled_11::F2 -0.0097 -0.0016 -0.0144 -0.1314 -0.0221 -0.1962 Untitled_11::F3 0.0229 0.0232 -0.0116 0.3111 0.3155 -0.1570 Untitled_11::F4 -0.1211 -0.0194 0.0227 -1.6442 -0.2629 0.3087 Untitled_11::C3 0.0026 0.0386 -0.0162 0.0354 0.5237 -0.2205 Untitled_11::C4 -0.0031 -0.0336 -0.0246 -0.0417 -0.4562 -0.3343 Untitled_11::F5 0.0195 -0.0039 -0.0005 0.2645 -0.0525 -0.0068 Untitled_11::F6 -0.0546 0.0882 -0.0272 -0.7407 1.1976 -0.3687 Untitled_11::F8 -0.0108 0.0027 0.0029 -0.1467 0.0366 0.0388 Untitled_11::O1 0.0201 0.0333 0.0445 0.2725 0.4527 0.6040 Untitled_11::C5 -0.0272 -0.0373 -0.0713 -0.3692 -0.5060 -0.9684 Untitled_11::F9 0.0162 0.0118 0.0115 0.2203 0.1604 0.1558 Untitled_11::F10 -0.0068 0.0050 0.0100 -0.0926 0.0680 0.1360 Untitled_11::F11 0.0142 -0.0104 0.0109 0.1927 -0.1406 0.1484 Untitled_12::C1 0.1205 -0.0096 -0.0711 1.6357 -0.1304 -0.9653 Untitled_12::C2 0.0023 0.0157 -0.0017 0.0312 0.2136 -0.0229 Untitled_12::F1 -0.0495 0.0008 0.0408 -0.6714 0.0110 0.5537 Untitled_12::F2 -0.9358 0.1820 -0.9417 -12.7049 2.4713 -12.7843 Untitled_12::F3 0.0114 -0.0280 0.0123 0.1544 -0.3795 0.1676 Untitled_12::F4 0.0064 0.0169 -0.0090 0.0870 0.2288 -0.1219 Untitled_12::C3 -0.0551 0.1406 -0.0228 -0.7482 1.9084 -0.3097 Untitled_12::C4 0.0819 -0.0073 -0.0049 1.1125 -0.0984 -0.0663 Untitled_12::F5 -0.0101 0.0476 0.0223 -0.1366 0.6469 0.3029 Untitled_12::F6 0.0231 -0.0353 0.0405 0.3130 -0.4788 0.5503 Untitled_12::F8 -0.0129 0.0162 -0.0119 -0.1745 0.2197 -0.1617 Untitled_12::O1 -0.0131 0.0379 0.0130 -0.1780 0.5143 0.1771 Untitled_12::C5 -0.0068 -0.0208 -0.0777 -0.0925 -0.2824 -1.0550 Untitled_12::F9 0.0138 -0.0472 -0.0064 0.1877 -0.6409 -0.0862 Untitled_12::F10 -0.0278 0.0094 -0.0079 -0.3772 0.1276 -0.1073 Untitled_12::F11 0.0371 0.0380 0.0014 0.5036 0.5163 0.0189 H_head 0.0016 -0.0010 0.0059 0.0218 -0.0136 0.0808 H_tail 0.0058 -0.0101 -0.0233 0.0789 -0.1366 -0.3158 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.669 1.331 0.079 2.078 Untitled_1::C2 0.676 1.327 0.076 2.079 Untitled_1::F1 1.485 3.717 0.012 5.213 Untitled_1::F2 1.482 3.722 0.011 5.215 Untitled_1::F3 1.481 3.729 0.011 5.220 Untitled_1::F4 1.483 3.727 0.012 5.221 Untitled_1::C3 0.668 1.345 0.082 2.095 Untitled_1::C4 0.668 1.373 0.071 2.112 Untitled_1::F5 1.485 3.737 0.012 5.234 Untitled_1::F6 1.482 3.717 0.011 5.210 Untitled_1::F8 1.481 3.721 0.011 5.212 Untitled_1::O1 1.251 2.937 0.020 4.209 Untitled_1::C5 0.636 1.295 0.137 2.068 Untitled_1::F9 1.482 3.720 0.012 5.214 Untitled_1::F10 1.481 3.726 0.012 5.219 Untitled_1::F11 1.483 3.726 0.013 5.222 Untitled_2::C1 0.671 1.357 0.085 2.114 Untitled_2::C2 0.672 1.336 0.081 2.089 Untitled_2::F1 1.484 3.734 0.012 5.231 Untitled_2::F2 1.485 3.733 0.012 5.230 Untitled_2::F3 1.484 3.744 0.012 5.240 Untitled_2::F4 1.483 3.731 0.012 5.226 Untitled_2::C3 0.678 1.350 0.081 2.108 Untitled_2::C4 0.671 1.375 0.090 2.136 Untitled_2::F5 1.483 3.734 0.011 5.229 Untitled_2::F6 1.484 3.737 0.012 5.232 Untitled_2::F8 1.484 3.716 0.007 5.207 Untitled_2::O1 1.283 3.040 0.020 4.344 Untitled_2::C5 0.638 1.321 0.159 2.118 Untitled_2::F9 1.483 3.762 0.014 5.259 Untitled_2::F10 1.484 3.754 0.014 5.252 Untitled_2::F11 1.485 3.741 0.013 5.238 Untitled_3::C1 0.667 1.345 0.085 2.098 Untitled_3::C2 0.671 1.351 0.086 2.109 Untitled_3::F1 1.485 3.729 0.012 5.227 Untitled_3::F2 1.484 3.725 0.012 5.222 Untitled_3::F3 1.484 3.732 0.012 5.228 Untitled_3::F4 1.488 3.768 0.014 5.270 Untitled_3::C3 0.673 1.351 0.083 2.107 Untitled_3::C4 0.664 1.356 0.079 2.099 Untitled_3::F5 1.485 3.733 0.012 5.230 Untitled_3::F6 1.484 3.736 0.012 5.233 Untitled_3::F8 1.484 3.727 0.012 5.223 Untitled_3::O1 1.242 2.975 0.021 4.238 Untitled_3::C5 0.635 1.295 0.138 2.068 Untitled_3::F9 1.483 3.741 0.012 5.236 Untitled_3::F10 1.486 3.713 0.013 5.212 Untitled_3::F11 1.483 3.728 0.012 5.223 Untitled_4::C1 0.717 1.742 0.093 2.552 Untitled_4::C2 0.822 1.076 0.075 1.974 Untitled_4::F1 1.490 3.843 0.018 5.351 Untitled_4::F2 1.490 3.845 0.017 5.353 Untitled_4::F3 1.484 3.734 0.012 5.231 Untitled_4::F4 1.491 3.729 0.014 5.233 Untitled_4::C3 0.679 1.369 0.088 2.136 Untitled_4::C4 0.670 1.364 0.089 2.124 Untitled_4::F5 1.492 3.778 0.012 5.282 Untitled_4::F6 1.486 3.735 0.013 5.234 Untitled_4::F8 1.488 3.743 0.014 5.245 Untitled_4::O1 1.283 2.867 0.025 4.175 Untitled_4::C5 0.671 1.378 0.136 2.185 Untitled_4::F9 1.489 3.721 0.013 5.223 Untitled_4::F10 1.484 3.711 0.013 5.207 Untitled_4::F11 1.484 3.716 0.013 5.213 Untitled_5::C1 0.680 1.392 0.051 2.122 Untitled_5::C2 0.694 1.447 0.064 2.205 Untitled_5::F1 1.486 3.765 0.012 5.263 Untitled_5::F2 1.490 3.739 0.012 5.240 Untitled_5::F3 1.488 3.741 0.014 5.243 Untitled_5::F4 1.488 3.758 0.015 5.261 Untitled_5::C3 0.687 1.402 0.054 2.143 Untitled_5::C4 0.706 1.649 0.057 2.411 Untitled_5::F5 1.537 4.274 0.009 5.820 Untitled_5::F6 1.485 3.732 0.012 5.230 Untitled_5::F8 1.488 3.809 0.014 5.311 Untitled_5::O1 1.291 2.941 0.032 4.264 Untitled_5::C5 0.685 1.449 0.155 2.288 Untitled_5::F9 1.485 3.737 0.013 5.235 Untitled_5::F10 1.484 3.749 0.014 5.247 Untitled_5::F11 1.487 3.732 0.014 5.233 Untitled_6::C1 0.665 1.318 0.088 2.071 Untitled_6::C2 0.670 1.336 0.083 2.089 Untitled_6::F1 1.484 3.737 0.013 5.234 Untitled_6::F2 1.486 3.722 0.013 5.222 Untitled_6::F3 1.485 3.763 0.013 5.262 Untitled_6::F4 1.486 3.728 0.013 5.226 Untitled_6::C3 0.679 1.283 0.073 2.035 Untitled_6::C4 0.696 1.457 0.055 2.207 Untitled_6::F5 1.486 3.773 0.014 5.273 Untitled_6::F6 1.486 3.726 0.011 5.224 Untitled_6::F8 1.485 3.693 0.011 5.188 Untitled_6::O1 1.306 2.732 0.025 4.062 Untitled_6::C5 0.686 1.680 0.055 2.421 Untitled_6::F9 1.478 1.986 0.008 3.472 Untitled_6::F10 1.490 3.751 0.013 5.253 Untitled_6::F11 1.484 3.753 0.012 5.250 Untitled_7::C1 0.672 1.285 0.078 2.035 Untitled_7::C2 0.673 1.306 0.080 2.059 Untitled_7::F1 1.488 3.749 0.013 5.250 Untitled_7::F2 1.486 3.726 0.013 5.226 Untitled_7::F3 1.487 3.734 0.013 5.234 Untitled_7::F4 1.487 3.745 0.013 5.245 Untitled_7::C3 0.666 1.320 0.090 2.076 Untitled_7::C4 0.689 1.824 0.086 2.599 Untitled_7::F5 1.492 3.768 0.011 5.271 Untitled_7::F6 1.488 3.715 0.014 5.218 Untitled_7::F8 1.491 3.853 0.018 5.362 Untitled_7::O1 1.264 3.022 0.030 4.316 Untitled_7::C5 0.652 1.346 0.145 2.143 Untitled_7::F9 1.488 3.751 0.015 5.254 Untitled_7::F10 1.485 3.741 0.014 5.240 Untitled_7::F11 1.489 3.762 0.015 5.265 Untitled_8::C1 0.658 1.343 0.109 2.109 Untitled_8::C2 0.657 1.323 0.118 2.099 Untitled_8::F1 1.484 3.734 0.013 5.231 Untitled_8::F2 1.484 3.732 0.012 5.227 Untitled_8::F3 1.483 3.733 0.012 5.228 Untitled_8::F4 1.486 3.724 0.013 5.224 Untitled_8::C3 0.666 1.358 0.085 2.109 Untitled_8::C4 0.665 1.360 0.089 2.114 Untitled_8::F5 1.486 3.737 0.011 5.234 Untitled_8::F6 1.488 3.747 0.011 5.245 Untitled_8::F8 1.479 1.946 0.008 3.433 Untitled_8::O1 1.251 3.034 0.028 4.313 Untitled_8::C5 0.645 1.327 0.146 2.117 Untitled_8::F9 1.486 3.744 0.014 5.245 Untitled_8::F10 1.485 3.760 0.013 5.259 Untitled_8::F11 1.487 3.723 0.013 5.223 Untitled_9::C1 0.670 1.349 0.083 2.102 Untitled_9::C2 0.664 1.357 0.091 2.112 Untitled_9::F1 1.490 3.738 0.013 5.241 Untitled_9::F2 1.487 3.736 0.013 5.236 Untitled_9::F3 1.488 3.748 0.012 5.247 Untitled_9::F4 1.488 3.737 0.014 5.239 Untitled_9::C3 0.665 1.349 0.084 2.098 Untitled_9::C4 0.666 1.376 0.078 2.121 Untitled_9::F5 1.485 3.721 0.012 5.219 Untitled_9::F6 1.485 3.734 0.013 5.231 Untitled_9::F8 1.486 3.733 0.012 5.231 Untitled_9::O1 1.245 2.965 0.019 4.229 Untitled_9::C5 0.637 1.307 0.143 2.088 Untitled_9::F9 1.484 3.748 0.013 5.245 Untitled_9::F10 1.489 3.708 0.014 5.210 Untitled_9::F11 1.484 3.748 0.013 5.244 Untitled_10::C1 0.664 1.364 0.097 2.125 Untitled_10::C2 0.696 1.884 0.097 2.677 Untitled_10::F1 1.492 3.775 0.012 5.279 Untitled_10::F2 1.489 3.718 0.014 5.222 Untitled_10::F3 1.493 3.862 0.020 5.374 Untitled_10::F4 1.492 3.874 0.020 5.385 Untitled_10::C3 0.671 1.344 0.086 2.100 Untitled_10::C4 0.697 1.664 0.059 2.420 Untitled_10::F5 1.487 3.731 0.013 5.231 Untitled_10::F6 1.494 3.761 0.012 5.267 Untitled_10::F8 1.486 3.730 0.013 5.229 Untitled_10::O1 1.286 3.040 0.029 4.354 Untitled_10::C5 0.641 1.297 0.138 2.076 Untitled_10::F9 1.487 3.752 0.014 5.253 Untitled_10::F10 1.487 3.733 0.014 5.234 Untitled_10::F11 1.488 3.736 0.016 5.240 Untitled_11::C1 0.689 1.506 0.036 2.231 Untitled_11::C2 0.672 1.415 0.055 2.142 Untitled_11::F1 1.488 3.750 0.013 5.250 Untitled_11::F2 1.505 3.586 0.009 5.099 Untitled_11::F3 1.491 3.749 0.010 5.251 Untitled_11::F4 1.458 0.007 0.000 1.465 Untitled_11::C3 0.663 1.361 0.054 2.078 Untitled_11::C4 0.652 1.296 0.106 2.054 Untitled_11::F5 1.487 3.715 0.011 5.213 Untitled_11::F6 1.489 3.844 0.001 5.334 Untitled_11::F8 1.484 3.747 0.011 5.241 Untitled_11::O1 1.245 2.958 0.019 4.222 Untitled_11::C5 0.636 1.302 0.142 2.079 Untitled_11::F9 1.485 3.716 0.013 5.215 Untitled_11::F10 1.485 3.745 0.014 5.244 Untitled_11::F11 1.484 3.713 0.013 5.210 Untitled_12::C1 0.677 1.347 0.081 2.106 Untitled_12::C2 0.665 1.333 0.083 2.080 Untitled_12::F1 1.490 3.757 0.009 5.257 Untitled_12::F2 1.536 4.265 0.010 5.810 Untitled_12::F3 1.484 3.720 0.013 5.218 Untitled_12::F4 1.484 3.709 0.011 5.204 Untitled_12::C3 0.665 1.346 0.088 2.099 Untitled_12::C4 0.660 1.342 0.114 2.116 Untitled_12::F5 1.483 3.749 0.012 5.244 Untitled_12::F6 1.488 3.754 0.011 5.253 Untitled_12::F8 1.487 3.754 0.013 5.255 Untitled_12::O1 1.255 2.956 0.021 4.233 Untitled_12::C5 0.637 1.297 0.138 2.072 Untitled_12::F9 1.484 3.732 0.012 5.228 Untitled_12::F10 1.484 3.744 0.012 5.241 Untitled_12::F11 1.483 3.733 0.012 5.229 H_head 0.168 0.002 0.000 0.170 H_tail 0.169 0.002 0.000 0.171 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.068 eV. The valence band (#577) maximum is located near (0.00 0.00 0.00), at -0.023 eV with respect to the Fermi level. The conduction band (#578) minimum is located near (0.00 0.00 0.00), at 0.044 eV with respect to the Fermi level. The center of the gap is located at 0.010370 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. DENSITY OF STATES AND OPTICAL SPECTRA ===================================== The requested k-spacing is 0.25 per Angstrom, which leads to a 2x2x2 mesh for the density of states and optical spectra. This corresponds to actual k-spacings of 0.231 x 0.231 x 0.231 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges. The number of energy grid points for sampling the density of states is set to 3000 The complex shift used to smoothen the real part of the dielectric function is set to 0.1 Restarting from 1014:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 2.120 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.669 1.331 0.079 2.078 Untitled_1::C2 0.676 1.327 0.076 2.079 Untitled_1::F1 1.484 3.717 0.012 5.214 Untitled_1::F2 1.482 3.722 0.011 5.215 Untitled_1::F3 1.481 3.728 0.011 5.220 Untitled_1::F4 1.483 3.727 0.012 5.221 Untitled_1::C3 0.668 1.345 0.082 2.095 Untitled_1::C4 0.668 1.373 0.071 2.112 Untitled_1::F5 1.485 3.736 0.012 5.233 Untitled_1::F6 1.482 3.717 0.011 5.210 Untitled_1::F8 1.481 3.721 0.011 5.212 Untitled_1::O1 1.251 2.938 0.020 4.209 Untitled_1::C5 0.636 1.295 0.137 2.069 Untitled_1::F9 1.482 3.720 0.012 5.214 Untitled_1::F10 1.481 3.726 0.012 5.219 Untitled_1::F11 1.483 3.726 0.013 5.222 Untitled_2::C1 0.671 1.357 0.085 2.113 Untitled_2::C2 0.672 1.336 0.081 2.089 Untitled_2::F1 1.484 3.734 0.012 5.231 Untitled_2::F2 1.485 3.733 0.012 5.230 Untitled_2::F3 1.484 3.744 0.012 5.240 Untitled_2::F4 1.483 3.731 0.012 5.226 Untitled_2::C3 0.678 1.350 0.081 2.109 Untitled_2::C4 0.671 1.375 0.090 2.136 Untitled_2::F5 1.483 3.734 0.011 5.229 Untitled_2::F6 1.484 3.736 0.012 5.232 Untitled_2::F8 1.484 3.715 0.007 5.207 Untitled_2::O1 1.283 3.039 0.020 4.342 Untitled_2::C5 0.638 1.321 0.159 2.118 Untitled_2::F9 1.483 3.762 0.014 5.259 Untitled_2::F10 1.484 3.754 0.014 5.252 Untitled_2::F11 1.485 3.740 0.013 5.238 Untitled_3::C1 0.667 1.345 0.085 2.098 Untitled_3::C2 0.671 1.351 0.086 2.109 Untitled_3::F1 1.485 3.729 0.012 5.227 Untitled_3::F2 1.484 3.725 0.012 5.222 Untitled_3::F3 1.484 3.732 0.012 5.228 Untitled_3::F4 1.488 3.768 0.014 5.269 Untitled_3::C3 0.673 1.351 0.083 2.107 Untitled_3::C4 0.664 1.355 0.079 2.099 Untitled_3::F5 1.485 3.733 0.012 5.230 Untitled_3::F6 1.484 3.736 0.012 5.233 Untitled_3::F8 1.484 3.727 0.012 5.223 Untitled_3::O1 1.242 2.975 0.021 4.238 Untitled_3::C5 0.635 1.295 0.138 2.068 Untitled_3::F9 1.483 3.741 0.012 5.236 Untitled_3::F10 1.486 3.714 0.013 5.213 Untitled_3::F11 1.483 3.728 0.012 5.224 Untitled_4::C1 0.715 1.728 0.093 2.536 Untitled_4::C2 0.822 1.076 0.075 1.973 Untitled_4::F1 1.490 3.839 0.018 5.346 Untitled_4::F2 1.490 3.841 0.017 5.348 Untitled_4::F3 1.484 3.734 0.012 5.231 Untitled_4::F4 1.491 3.728 0.014 5.233 Untitled_4::C3 0.679 1.368 0.088 2.135 Untitled_4::C4 0.670 1.364 0.089 2.124 Untitled_4::F5 1.492 3.776 0.012 5.280 Untitled_4::F6 1.486 3.735 0.013 5.233 Untitled_4::F8 1.488 3.743 0.014 5.245 Untitled_4::O1 1.283 2.867 0.025 4.175 Untitled_4::C5 0.671 1.378 0.136 2.185 Untitled_4::F9 1.489 3.721 0.013 5.223 Untitled_4::F10 1.484 3.711 0.013 5.207 Untitled_4::F11 1.484 3.716 0.013 5.213 Untitled_5::C1 0.679 1.391 0.051 2.121 Untitled_5::C2 0.694 1.435 0.064 2.193 Untitled_5::F1 1.486 3.767 0.012 5.265 Untitled_5::F2 1.490 3.737 0.012 5.239 Untitled_5::F3 1.488 3.741 0.014 5.243 Untitled_5::F4 1.488 3.753 0.015 5.256 Untitled_5::C3 0.687 1.402 0.054 2.144 Untitled_5::C4 0.705 1.635 0.057 2.397 Untitled_5::F5 1.537 4.273 0.009 5.819 Untitled_5::F6 1.485 3.732 0.012 5.230 Untitled_5::F8 1.488 3.804 0.014 5.306 Untitled_5::O1 1.291 2.941 0.032 4.264 Untitled_5::C5 0.685 1.449 0.155 2.289 Untitled_5::F9 1.485 3.737 0.013 5.235 Untitled_5::F10 1.484 3.749 0.014 5.247 Untitled_5::F11 1.487 3.732 0.014 5.233 Untitled_6::C1 0.665 1.318 0.088 2.070 Untitled_6::C2 0.670 1.336 0.083 2.089 Untitled_6::F1 1.484 3.737 0.013 5.234 Untitled_6::F2 1.486 3.723 0.013 5.222 Untitled_6::F3 1.485 3.763 0.013 5.262 Untitled_6::F4 1.486 3.728 0.013 5.226 Untitled_6::C3 0.679 1.282 0.073 2.033 Untitled_6::C4 0.694 1.427 0.055 2.175 Untitled_6::F5 1.486 3.764 0.014 5.263 Untitled_6::F6 1.486 3.724 0.011 5.222 Untitled_6::F8 1.485 3.692 0.011 5.188 Untitled_6::O1 1.306 2.731 0.025 4.062 Untitled_6::C5 0.686 1.662 0.055 2.402 Untitled_6::F9 1.479 1.989 0.008 3.476 Untitled_6::F10 1.489 3.750 0.013 5.252 Untitled_6::F11 1.484 3.753 0.012 5.249 Untitled_7::C1 0.672 1.285 0.078 2.035 Untitled_7::C2 0.672 1.306 0.080 2.058 Untitled_7::F1 1.488 3.749 0.013 5.250 Untitled_7::F2 1.486 3.726 0.013 5.225 Untitled_7::F3 1.487 3.734 0.013 5.233 Untitled_7::F4 1.487 3.744 0.013 5.244 Untitled_7::C3 0.666 1.320 0.089 2.075 Untitled_7::C4 0.689 1.810 0.086 2.584 Untitled_7::F5 1.492 3.766 0.011 5.269 Untitled_7::F6 1.488 3.715 0.014 5.217 Untitled_7::F8 1.491 3.848 0.018 5.357 Untitled_7::O1 1.263 3.019 0.030 4.312 Untitled_7::C5 0.652 1.345 0.145 2.141 Untitled_7::F9 1.488 3.751 0.015 5.254 Untitled_7::F10 1.485 3.741 0.014 5.240 Untitled_7::F11 1.489 3.762 0.015 5.265 Untitled_8::C1 0.658 1.343 0.109 2.109 Untitled_8::C2 0.657 1.323 0.118 2.099 Untitled_8::F1 1.484 3.734 0.013 5.231 Untitled_8::F2 1.484 3.731 0.012 5.227 Untitled_8::F3 1.483 3.733 0.012 5.228 Untitled_8::F4 1.486 3.724 0.013 5.224 Untitled_8::C3 0.666 1.357 0.085 2.108 Untitled_8::C4 0.665 1.360 0.089 2.114 Untitled_8::F5 1.486 3.735 0.011 5.232 Untitled_8::F6 1.487 3.745 0.011 5.243 Untitled_8::F8 1.480 1.947 0.008 3.435 Untitled_8::O1 1.250 3.028 0.028 4.307 Untitled_8::C5 0.644 1.325 0.146 2.115 Untitled_8::F9 1.486 3.744 0.014 5.244 Untitled_8::F10 1.485 3.760 0.013 5.258 Untitled_8::F11 1.487 3.723 0.013 5.223 Untitled_9::C1 0.670 1.351 0.083 2.104 Untitled_9::C2 0.665 1.358 0.092 2.114 Untitled_9::F1 1.490 3.739 0.013 5.243 Untitled_9::F2 1.487 3.736 0.013 5.236 Untitled_9::F3 1.488 3.754 0.012 5.254 Untitled_9::F4 1.488 3.738 0.014 5.240 Untitled_9::C3 0.665 1.350 0.084 2.098 Untitled_9::C4 0.666 1.376 0.078 2.121 Untitled_9::F5 1.486 3.722 0.012 5.219 Untitled_9::F6 1.485 3.734 0.013 5.231 Untitled_9::F8 1.486 3.733 0.012 5.231 Untitled_9::O1 1.245 2.965 0.019 4.230 Untitled_9::C5 0.637 1.308 0.143 2.088 Untitled_9::F9 1.484 3.748 0.013 5.245 Untitled_9::F10 1.489 3.708 0.014 5.211 Untitled_9::F11 1.484 3.748 0.013 5.244 Untitled_10::C1 0.664 1.364 0.097 2.125 Untitled_10::C2 0.696 1.872 0.097 2.665 Untitled_10::F1 1.492 3.774 0.012 5.278 Untitled_10::F2 1.489 3.718 0.014 5.222 Untitled_10::F3 1.493 3.859 0.020 5.371 Untitled_10::F4 1.492 3.870 0.020 5.382 Untitled_10::C3 0.672 1.345 0.086 2.104 Untitled_10::C4 0.698 1.733 0.059 2.490 Untitled_10::F5 1.487 3.732 0.013 5.231 Untitled_10::F6 1.495 3.773 0.012 5.281 Untitled_10::F8 1.486 3.731 0.013 5.230 Untitled_10::O1 1.289 3.090 0.030 4.409 Untitled_10::C5 0.642 1.301 0.138 2.081 Untitled_10::F9 1.488 3.756 0.014 5.257 Untitled_10::F10 1.487 3.733 0.014 5.234 Untitled_10::F11 1.488 3.737 0.016 5.241 Untitled_11::C1 0.688 1.505 0.036 2.229 Untitled_11::C2 0.672 1.414 0.055 2.140 Untitled_11::F1 1.488 3.749 0.013 5.250 Untitled_11::F2 1.504 3.585 0.009 5.099 Untitled_11::F3 1.491 3.745 0.010 5.246 Untitled_11::F4 1.458 0.007 0.000 1.465 Untitled_11::C3 0.663 1.360 0.054 2.078 Untitled_11::C4 0.652 1.295 0.106 2.053 Untitled_11::F5 1.487 3.716 0.011 5.213 Untitled_11::F6 1.489 3.902 0.001 5.392 Untitled_11::F8 1.484 3.746 0.011 5.241 Untitled_11::O1 1.245 2.958 0.019 4.222 Untitled_11::C5 0.636 1.302 0.142 2.080 Untitled_11::F9 1.485 3.717 0.013 5.215 Untitled_11::F10 1.485 3.745 0.014 5.244 Untitled_11::F11 1.484 3.713 0.013 5.210 Untitled_12::C1 0.677 1.347 0.081 2.105 Untitled_12::C2 0.664 1.332 0.083 2.080 Untitled_12::F1 1.490 3.755 0.009 5.254 Untitled_12::F2 1.536 4.265 0.010 5.810 Untitled_12::F3 1.484 3.720 0.013 5.217 Untitled_12::F4 1.484 3.708 0.011 5.203 Untitled_12::C3 0.665 1.345 0.087 2.098 Untitled_12::C4 0.660 1.342 0.114 2.116 Untitled_12::F5 1.483 3.749 0.012 5.244 Untitled_12::F6 1.488 3.752 0.011 5.252 Untitled_12::F8 1.487 3.754 0.013 5.255 Untitled_12::O1 1.255 2.956 0.021 4.233 Untitled_12::C5 0.637 1.297 0.138 2.072 Untitled_12::F9 1.484 3.732 0.012 5.228 Untitled_12::F10 1.485 3.744 0.012 5.241 Untitled_12::F11 1.483 3.733 0.012 5.229 H_head 0.168 0.002 0.000 0.170 H_tail 0.169 0.002 0.000 0.171 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.055 eV. The valence band (#577) maximum is located near (0.50 0.50 0.50), at -0.027 eV with respect to the Fermi level. The conduction band (#578) minimum is located near (0.50 0.50 0.50), at 0.028 eV with respect to the Fermi level. The center of the gap is located at 0.000327 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. The optical spectra are calculated on a grid of 3000 energy points up to 84.3454 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.52463 0.46234 0.05808 0.07423 0.00000 0.92577 0.92577 105 1.51228 0.39405 0.04714 0.06459 0.00000 0.93541 0.93541 110 1.49425 0.39449 0.04506 0.06271 0.00000 0.93729 0.93729 115 1.51941 0.37131 0.04057 0.06286 0.00000 0.93714 0.93714 120 1.54839 0.34996 0.03664 0.06396 0.00000 0.93604 0.93604 125 1.54610 0.31249 0.03141 0.06016 0.00000 0.93984 0.93984 130 1.53175 0.32535 0.03144 0.05964 0.00000 0.94036 0.94036 135 1.61559 0.34986 0.03254 0.07199 0.00000 0.92801 0.92801 140 1.63110 0.25635 0.02299 0.06640 0.00000 0.93360 0.93360 145 1.61505 0.21931 0.01900 0.06192 0.00000 0.93808 0.93808 150 1.62241 0.18662 0.01562 0.06109 0.00000 0.93891 0.93891 155 1.59850 0.15089 0.01223 0.05623 0.00000 0.94376 0.94376 160 1.57989 0.12998 0.01020 0.05293 0.00004 0.94704 0.94704 165 1.56076 0.12439 0.00947 0.05019 0.00007 0.94973 0.94974 170 1.55028 0.11469 0.00847 0.04848 0.00020 0.95132 0.95133 175 1.53948 0.10807 0.00775 0.04686 0.00041 0.95273 0.95275 180 1.52128 0.10684 0.00745 0.04446 0.00055 0.95498 0.95501 185 1.52817 0.10915 0.00740 0.04542 0.00058 0.95399 0.95402 190 1.51949 0.09352 0.00618 0.04383 0.00197 0.95420 0.95428 195 1.49811 0.09449 0.00609 0.04113 0.00218 0.95669 0.95678 200 1.50028 0.11246 0.00706 0.04197 0.00082 0.95721 0.95724 205 1.51686 0.10891 0.00667 0.04396 0.00121 0.95483 0.95488 210 1.51384 0.08829 0.00528 0.04296 0.00489 0.95215 0.95236 215 1.50113 0.08307 0.00485 0.04120 0.00747 0.95132 0.95163 220 1.49441 0.09133 0.00522 0.04057 0.00521 0.95422 0.95443 225 1.50762 0.08837 0.00493 0.04217 0.00693 0.95090 0.95119 230 1.50671 0.07192 0.00393 0.04165 0.01884 0.93951 0.94028 235 1.49633 0.05693 0.00304 0.04003 0.04593 0.91404 0.91580 240 1.48118 0.05106 0.00267 0.03802 0.06641 0.89557 0.89793 245 1.46658 0.04911 0.00252 0.03616 0.07792 0.88592 0.88851 250 1.45244 0.04942 0.00248 0.03443 0.08053 0.88505 0.88759 255 1.43724 0.05485 0.00270 0.03267 0.06503 0.90229 0.90428 260 1.42267 0.06055 0.00292 0.03104 0.05213 0.91683 0.91836 265 1.40452 0.07182 0.00341 0.02917 0.03224 0.93859 0.93950 270 1.38424 0.10114 0.00470 0.02772 0.00885 0.96343 0.96367 275 1.38461 0.15080 0.00688 0.02989 0.00100 0.96911 0.96914 280 1.42966 0.19366 0.00869 0.03739 0.00016 0.96245 0.96246 285 1.49596 0.17422 0.00768 0.04414 0.00044 0.95542 0.95544 290 1.50298 0.12066 0.00523 0.04261 0.00514 0.95226 0.95247 295 1.47233 0.10088 0.00429 0.03810 0.01312 0.94878 0.94927 300 1.44531 0.12060 0.00504 0.03551 0.00624 0.95825 0.95847 305 1.45599 0.15916 0.00655 0.03851 0.00138 0.96012 0.96017 310 1.50695 0.16550 0.00670 0.04505 0.00118 0.95377 0.95382 315 1.53481 0.12279 0.00489 0.04675 0.00719 0.94606 0.94639 320 1.52429 0.08866 0.00348 0.04432 0.02947 0.92622 0.92748 325 1.49823 0.07028 0.00271 0.04053 0.06375 0.89572 0.89814 330 1.47576 0.06849 0.00260 0.03766 0.07126 0.89108 0.89357 335 1.45713 0.07572 0.00283 0.03553 0.05665 0.90782 0.90972 340 1.44508 0.08775 0.00324 0.03438 0.03801 0.92761 0.92887 345 1.43830 0.09638 0.00351 0.03382 0.02896 0.93721 0.93816 350 1.42439 0.10669 0.00382 0.03252 0.02117 0.94631 0.94699 355 1.40638 0.12692 0.00449 0.03121 0.01091 0.95787 0.95821 360 1.39390 0.16878 0.00589 0.03189 0.00270 0.96542 0.96550 365 1.41094 0.23022 0.00792 0.03783 0.00035 0.96183 0.96184 370 1.47617 0.27924 0.00947 0.04907 0.00007 0.95085 0.95086 375 1.56496 0.27487 0.00919 0.05932 0.00010 0.94059 0.94059 380 1.61836 0.23406 0.00774 0.06326 0.00041 0.93633 0.93636 385 1.64460 0.16876 0.00550 0.06322 0.00382 0.93295 0.93319 390 1.64124 0.12512 0.00403 0.06105 0.01668 0.92227 0.92327 395 1.62446 0.08790 0.00279 0.05767 0.05792 0.88441 0.88756 400 1.60907 0.06926 0.00217 0.05516 0.10768 0.83716 0.84245 405 1.59468 0.05699 0.00177 0.05299 0.16208 0.78494 0.79212 410 1.58210 0.04900 0.00150 0.05116 0.21191 0.73693 0.74545 415 1.57138 0.04382 0.00132 0.04965 0.25288 0.69747 0.70680 420 1.56253 0.04040 0.00121 0.04843 0.28512 0.66646 0.67627 425 1.55706 0.03849 0.00114 0.04767 0.30536 0.64697 0.65701 430 1.55105 0.03616 0.00105 0.04685 0.33197 0.62118 0.63148 435 1.54714 0.03425 0.00099 0.04631 0.35461 0.59907 0.60957 440 1.54204 0.03148 0.00090 0.04561 0.38901 0.56537 0.57608 445 1.53801 0.02952 0.00083 0.04506 0.41514 0.53979 0.55058 450 1.53251 0.02752 0.00077 0.04433 0.44420 0.51147 0.52223 455 1.52859 0.02661 0.00073 0.04381 0.45931 0.49689 0.50757 460 1.52503 0.02603 0.00071 0.04334 0.47036 0.48631 0.49689 465 1.52189 0.02554 0.00069 0.04292 0.48045 0.47662 0.48712 470 1.51900 0.02494 0.00067 0.04254 0.49192 0.46554 0.47594 475 1.51617 0.02419 0.00064 0.04217 0.50551 0.45232 0.46261 480 1.51320 0.02341 0.00061 0.04178 0.51973 0.43849 0.44866 485 1.50999 0.02272 0.00059 0.04136 0.53287 0.42576 0.43578 490 1.50653 0.02233 0.00057 0.04091 0.54193 0.41715 0.42703 495 1.50413 0.02234 0.00057 0.04061 0.54434 0.41505 0.42484 500 1.50047 0.02286 0.00057 0.04014 0.54096 0.41889 0.42859 505 1.49696 0.02412 0.00060 0.03970 0.52805 0.43225 0.44189 510 1.49480 0.02542 0.00063 0.03944 0.51385 0.44671 0.45634 515 1.49229 0.02806 0.00068 0.03914 0.48551 0.47536 0.48495 520 1.49132 0.03020 0.00073 0.03903 0.46370 0.49727 0.50681 525 1.49123 0.03343 0.00080 0.03905 0.43292 0.52803 0.53749 530 1.49216 0.03515 0.00083 0.03919 0.41828 0.54253 0.55195 535 1.49370 0.03618 0.00085 0.03940 0.41096 0.54964 0.55906 540 1.49645 0.03601 0.00083 0.03975 0.41663 0.54362 0.55316 545 1.49801 0.03476 0.00080 0.03993 0.43174 0.52833 0.53799 550 1.49899 0.03282 0.00075 0.04004 0.45414 0.50583 0.51559 555 1.49926 0.03051 0.00069 0.04005 0.48150 0.47845 0.48826 560 1.49881 0.02811 0.00063 0.03997 0.51119 0.44884 0.45860 565 1.49775 0.02581 0.00057 0.03982 0.54097 0.41921 0.42883 570 1.49618 0.02374 0.00052 0.03960 0.56910 0.39130 0.40070 575 1.49427 0.02201 0.00048 0.03934 0.59382 0.36683 0.37598 580 1.49215 0.02064 0.00045 0.03906 0.61445 0.34649 0.35536 585 1.48987 0.01959 0.00042 0.03877 0.63117 0.33007 0.33869 590 1.48754 0.01882 0.00040 0.03847 0.64416 0.31737 0.32576 595 1.48524 0.01828 0.00039 0.03817 0.65409 0.30774 0.31594 600 1.48293 0.01792 0.00037 0.03788 0.66148 0.30064 0.30868 605 1.48064 0.01775 0.00037 0.03759 0.66631 0.29610 0.30402 610 1.47838 0.01772 0.00036 0.03731 0.66915 0.29355 0.30136 615 1.47724 0.01774 0.00036 0.03716 0.67017 0.29267 0.30044 620 1.47496 0.01783 0.00036 0.03688 0.67136 0.29176 0.29946 625 1.47262 0.01803 0.00036 0.03659 0.67113 0.29228 0.29993 630 1.47022 0.01836 0.00036 0.03629 0.66923 0.29448 0.30210 635 1.46900 0.01858 0.00037 0.03614 0.66760 0.29626 0.30387 640 1.46649 0.01914 0.00037 0.03583 0.66293 0.30124 0.30885 645 1.46520 0.01948 0.00038 0.03567 0.65980 0.30453 0.31215 650 1.46254 0.02035 0.00039 0.03535 0.65155 0.31310 0.32076 655 1.45978 0.02148 0.00041 0.03501 0.64032 0.32467 0.33239 660 1.45835 0.02217 0.00042 0.03484 0.63337 0.33179 0.33956 665 1.45550 0.02381 0.00045 0.03450 0.61694 0.34856 0.35642 670 1.45403 0.02479 0.00046 0.03433 0.60712 0.35856 0.36647 675 1.45115 0.02712 0.00050 0.03399 0.58449 0.38151 0.38953 680 1.44971 0.02852 0.00053 0.03383 0.57119 0.39498 0.40304 685 1.44832 0.03006 0.00055 0.03368 0.55683 0.40950 0.41760 690 1.44573 0.03367 0.00061 0.03340 0.52466 0.44194 0.45010 695 1.44458 0.03575 0.00065 0.03328 0.50701 0.45971 0.46787 700 1.44275 0.04048 0.00072 0.03312 0.46923 0.49765 0.50578 705 1.44213 0.04311 0.00077 0.03308 0.44950 0.51742 0.52550 710 1.44177 0.04588 0.00081 0.03307 0.42977 0.53715 0.54517 715 1.44199 0.05189 0.00091 0.03320 0.39032 0.57648 0.58431 720 1.44264 0.05493 0.00096 0.03333 0.37191 0.59476 0.60249 725 1.44374 0.05804 0.00100 0.03352 0.35426 0.61222 0.61984 730 1.44527 0.06104 0.00105 0.03376 0.33825 0.62799 0.63550 735 1.44961 0.06649 0.00113 0.03440 0.31165 0.65395 0.66129 740 1.45238 0.06879 0.00116 0.03479 0.30157 0.66364 0.67094 745 1.45547 0.07066 0.00119 0.03521 0.29398 0.67082 0.67809 750 1.45891 0.07209 0.00121 0.03566 0.28885 0.67549 0.68279 755 1.46252 0.07299 0.00121 0.03612 0.28643 0.67745 0.68480 760 1.46621 0.07332 0.00121 0.03659 0.28667 0.67675 0.68419 765 1.47361 0.07223 0.00118 0.03748 0.29553 0.66699 0.67476 770 1.47690 0.07086 0.00115 0.03786 0.30425 0.65789 0.66586 775 1.47984 0.06892 0.00111 0.03818 0.31618 0.64564 0.65384 780 1.48244 0.06663 0.00107 0.03846 0.33019 0.63134 0.63978 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.53539 0.49455 0.06212 0.07961 0.00000 0.92039 0.92039 105 1.53666 0.44564 0.05331 0.07336 0.00000 0.92664 0.92664 110 1.54559 0.41772 0.04771 0.07095 0.00000 0.92905 0.92905 115 1.56671 0.39232 0.04287 0.07047 0.00000 0.92953 0.92953 120 1.56381 0.36186 0.03789 0.06695 0.00000 0.93305 0.93305 125 1.57305 0.35017 0.03520 0.06688 0.00000 0.93312 0.93312 130 1.59092 0.33528 0.03240 0.06763 0.00000 0.93237 0.93237 135 1.63955 0.30504 0.02838 0.07111 0.00000 0.92889 0.92889 140 1.64131 0.24555 0.02203 0.06702 0.00000 0.93298 0.93298 145 1.62365 0.23093 0.02001 0.06376 0.00000 0.93624 0.93624 150 1.62416 0.17675 0.01480 0.06083 0.00000 0.93917 0.93917 155 1.57767 0.18329 0.01486 0.05500 0.00000 0.94500 0.94500 160 1.61528 0.19469 0.01528 0.06056 0.00000 0.93944 0.93944 165 1.62102 0.17520 0.01333 0.06034 0.00000 0.93966 0.93966 170 1.62646 0.12672 0.00936 0.05908 0.00008 0.94084 0.94084 175 1.60582 0.09836 0.00706 0.05540 0.00081 0.94379 0.94383 180 1.58228 0.08639 0.00603 0.05191 0.00229 0.94580 0.94592 185 1.56781 0.08965 0.00608 0.05005 0.00217 0.94778 0.94788 190 1.56457 0.07462 0.00493 0.04927 0.00684 0.94390 0.94423 195 1.54477 0.07017 0.00452 0.04655 0.01038 0.94307 0.94355 200 1.53893 0.07621 0.00479 0.04592 0.00796 0.94612 0.94649 205 1.53802 0.06781 0.00416 0.04562 0.01495 0.93943 0.94010 210 1.52316 0.06100 0.00365 0.04355 0.02497 0.93148 0.93254 215 1.51466 0.06394 0.00374 0.04251 0.02282 0.93467 0.93562 220 1.50603 0.06561 0.00375 0.04143 0.02262 0.93595 0.93687 225 1.50021 0.07119 0.00397 0.04080 0.01809 0.94110 0.94183 230 1.50149 0.07811 0.00427 0.04113 0.01344 0.94543 0.94598 235 1.50257 0.07189 0.00384 0.04112 0.02064 0.93824 0.93907 240 1.49379 0.07289 0.00382 0.04003 0.02113 0.93884 0.93967 245 1.48854 0.08644 0.00443 0.03970 0.01148 0.94882 0.94927 250 1.50512 0.09406 0.00473 0.04201 0.00847 0.94952 0.94987 255 1.51128 0.07795 0.00384 0.04237 0.02065 0.93698 0.93783 260 1.50043 0.07298 0.00352 0.04087 0.02832 0.93081 0.93193 265 1.49402 0.08350 0.00396 0.04031 0.01832 0.94137 0.94209 270 1.50738 0.09115 0.00424 0.04221 0.01387 0.94392 0.94450 275 1.51269 0.08554 0.00390 0.04274 0.01935 0.93791 0.93872 280 1.51709 0.08685 0.00390 0.04334 0.01946 0.93720 0.93803 285 1.52782 0.08186 0.00361 0.04460 0.02588 0.92952 0.93065 290 1.53283 0.07251 0.00314 0.04504 0.04126 0.91370 0.91549 295 1.53861 0.06071 0.00258 0.04556 0.07201 0.88243 0.88547 300 1.53592 0.04378 0.00183 0.04495 0.15313 0.80192 0.80774 305 1.52742 0.03352 0.00138 0.04372 0.24076 0.71552 0.72348 310 1.51844 0.02736 0.00111 0.04249 0.31631 0.64120 0.65033 315 1.50923 0.02332 0.00093 0.04127 0.37884 0.57990 0.58951 320 1.50115 0.02174 0.00085 0.04022 0.40892 0.55086 0.56047 325 1.49194 0.02187 0.00084 0.03905 0.41339 0.54757 0.55692 330 1.48422 0.02409 0.00092 0.03808 0.38503 0.57689 0.58582 335 1.47791 0.02908 0.00109 0.03733 0.32406 0.63861 0.64673 340 1.47587 0.03546 0.00131 0.03714 0.26054 0.70232 0.70945 345 1.47697 0.03784 0.00138 0.03731 0.24294 0.71976 0.72660 350 1.47541 0.03692 0.00132 0.03710 0.25660 0.70630 0.71335 355 1.47012 0.03809 0.00135 0.03645 0.25069 0.71286 0.71969 360 1.46468 0.04453 0.00155 0.03586 0.20405 0.76009 0.76591 365 1.46438 0.05585 0.00192 0.03600 0.14119 0.82280 0.82716 370 1.47357 0.06634 0.00225 0.03735 0.10144 0.86121 0.86461 375 1.48903 0.06708 0.00224 0.03930 0.10189 0.85881 0.86240 380 1.49875 0.05948 0.00197 0.04038 0.13425 0.82537 0.83006 385 1.50224 0.04604 0.00150 0.04061 0.21401 0.74538 0.75220 390 1.49932 0.03705 0.00119 0.04012 0.29101 0.66886 0.67710 395 1.49276 0.02987 0.00095 0.03921 0.37230 0.58848 0.59756 400 1.48695 0.02670 0.00084 0.03845 0.41629 0.54526 0.55449 405 1.48108 0.02503 0.00078 0.03769 0.44326 0.51904 0.52821 410 1.47524 0.02461 0.00075 0.03696 0.45360 0.50944 0.51847 415 1.46930 0.02545 0.00077 0.03622 0.44664 0.51714 0.52597 420 1.46345 0.02783 0.00083 0.03552 0.42042 0.54406 0.55262 425 1.45936 0.03086 0.00091 0.03504 0.38771 0.57725 0.58550 430 1.45504 0.03674 0.00107 0.03457 0.33063 0.63480 0.64241 435 1.45338 0.04239 0.00122 0.03444 0.28380 0.68177 0.68874 440 1.45456 0.05053 0.00144 0.03470 0.22862 0.73667 0.74278 445 1.45828 0.05554 0.00157 0.03525 0.20122 0.76353 0.76919 450 1.46548 0.05830 0.00162 0.03618 0.19012 0.77369 0.77925 455 1.47035 0.05709 0.00157 0.03677 0.19981 0.76342 0.76929 460 1.47332 0.05412 0.00148 0.03708 0.22010 0.74281 0.74916 465 1.47421 0.05088 0.00137 0.03714 0.24394 0.71892 0.72575 470 1.47364 0.04821 0.00129 0.03703 0.26584 0.69714 0.70434 475 1.47234 0.04626 0.00122 0.03684 0.28378 0.67938 0.68684 480 1.47067 0.04475 0.00117 0.03661 0.29924 0.66415 0.67179 485 1.46840 0.04348 0.00112 0.03631 0.31329 0.65040 0.65817 490 1.46524 0.04273 0.00109 0.03590 0.32347 0.64062 0.64843 495 1.46264 0.04277 0.00108 0.03558 0.32590 0.63852 0.64629 500 1.45816 0.04410 0.00111 0.03505 0.31923 0.64572 0.65330 505 1.45356 0.04740 0.00118 0.03453 0.29800 0.66746 0.67465 510 1.45083 0.05085 0.00125 0.03425 0.27634 0.68940 0.69623 515 1.44802 0.05774 0.00140 0.03403 0.23716 0.72881 0.73495 520 1.44751 0.06329 0.00153 0.03408 0.20974 0.75618 0.76182 525 1.44945 0.07222 0.00172 0.03451 0.17249 0.79300 0.79792 530 1.45267 0.07782 0.00184 0.03503 0.15307 0.81190 0.81643 535 1.45738 0.08260 0.00194 0.03573 0.13877 0.82550 0.82976 540 1.46619 0.08728 0.00202 0.03694 0.12731 0.83576 0.83986 545 1.47258 0.08858 0.00204 0.03776 0.12553 0.83670 0.84085 550 1.47889 0.08848 0.00202 0.03855 0.12783 0.83362 0.83791 555 1.48488 0.08706 0.00197 0.03926 0.13417 0.82658 0.83114 560 1.49019 0.08448 0.00189 0.03985 0.14442 0.81572 0.82064 565 1.49458 0.08099 0.00180 0.04032 0.15851 0.80117 0.80654 570 1.49781 0.07684 0.00169 0.04063 0.17637 0.78300 0.78889 575 1.49973 0.07252 0.00158 0.04077 0.19665 0.76258 0.76901 580 1.50043 0.06851 0.00148 0.04078 0.21742 0.74181 0.74873 585 1.50019 0.06518 0.00140 0.04068 0.23668 0.72264 0.72997 590 1.49948 0.06281 0.00134 0.04054 0.25204 0.70743 0.71504 595 1.49879 0.06138 0.00129 0.04042 0.26288 0.69670 0.70450 600 1.49853 0.06061 0.00127 0.04038 0.27032 0.68930 0.69723 605 1.49895 0.06011 0.00124 0.04042 0.27630 0.68328 0.69132 610 1.50001 0.05943 0.00122 0.04054 0.28331 0.67614 0.68434 615 1.50072 0.05889 0.00120 0.04062 0.28809 0.67128 0.67957 620 1.50223 0.05731 0.00116 0.04079 0.30071 0.65850 0.66703 625 1.50357 0.05505 0.00110 0.04092 0.31809 0.64099 0.64981 630 1.50439 0.05225 0.00104 0.04098 0.33977 0.61925 0.62837 635 1.50454 0.05073 0.00100 0.04098 0.35192 0.60710 0.61637 640 1.50426 0.04762 0.00093 0.04089 0.37762 0.58149 0.59101 645 1.50384 0.04612 0.00090 0.04082 0.39064 0.56854 0.57816 650 1.50251 0.04336 0.00084 0.04061 0.41573 0.54366 0.55339 655 1.50063 0.04105 0.00078 0.04034 0.43817 0.52149 0.53127 660 1.49950 0.04007 0.00076 0.04018 0.44820 0.51162 0.52140 665 1.49703 0.03861 0.00073 0.03985 0.46438 0.49577 0.50551 670 1.49568 0.03813 0.00071 0.03967 0.47036 0.48997 0.49968 675 1.49296 0.03774 0.00070 0.03932 0.47737 0.48330 0.49294 680 1.49157 0.03782 0.00070 0.03915 0.47849 0.48236 0.49195 685 1.49023 0.03809 0.00070 0.03898 0.47794 0.48308 0.49263 690 1.48773 0.03923 0.00071 0.03868 0.47174 0.48958 0.49905 695 1.48664 0.04009 0.00072 0.03855 0.46624 0.49522 0.50465 700 1.48491 0.04234 0.00076 0.03836 0.45139 0.51025 0.51961 705 1.48434 0.04369 0.00078 0.03831 0.44249 0.51920 0.52852 710 1.48399 0.04515 0.00080 0.03828 0.43303 0.52869 0.53796 715 1.48410 0.04836 0.00085 0.03834 0.41290 0.54876 0.55794 720 1.48459 0.04998 0.00087 0.03843 0.40323 0.55835 0.56749 725 1.48540 0.05159 0.00089 0.03856 0.39399 0.56745 0.57656 730 1.48652 0.05308 0.00091 0.03872 0.38582 0.57546 0.58454 735 1.48960 0.05554 0.00094 0.03915 0.37362 0.58723 0.59631 740 1.49150 0.05639 0.00095 0.03941 0.37011 0.59049 0.59959 745 1.49357 0.05694 0.00096 0.03968 0.36856 0.59176 0.60091 750 1.49581 0.05716 0.00096 0.03997 0.36911 0.59092 0.60015 755 1.49811 0.05703 0.00095 0.04026 0.37183 0.58791 0.59723 760 1.50040 0.05655 0.00093 0.04054 0.37668 0.58277 0.59220 765 1.50482 0.05451 0.00089 0.04107 0.39339 0.56554 0.57523 770 1.50669 0.05303 0.00086 0.04129 0.40503 0.55369 0.56351 775 1.50831 0.05123 0.00083 0.04147 0.41921 0.53932 0.54927 780 1.50968 0.04924 0.00079 0.04161 0.43492 0.52346 0.53353 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.48335 0.49218 0.06182 0.07425 0.00000 0.92575 0.92575 105 1.49692 0.45791 0.05478 0.07085 0.00000 0.92915 0.92915 110 1.50966 0.47426 0.05417 0.07430 0.00000 0.92570 0.92570 115 1.55885 0.42290 0.04621 0.07302 0.00000 0.92698 0.92698 120 1.57158 0.40270 0.04217 0.07216 0.00000 0.92784 0.92784 125 1.59833 0.35629 0.03582 0.07050 0.00000 0.92950 0.92950 130 1.60262 0.32216 0.03113 0.06789 0.00000 0.93211 0.93211 135 1.60177 0.31062 0.02889 0.06680 0.00000 0.93320 0.93320 140 1.63432 0.27960 0.02508 0.06847 0.00000 0.93153 0.93153 145 1.61460 0.22941 0.01988 0.06247 0.00000 0.93753 0.93753 150 1.59577 0.23282 0.01949 0.06024 0.00000 0.93976 0.93976 155 1.58921 0.22414 0.01817 0.05884 0.00000 0.94116 0.94116 160 1.60385 0.20244 0.01589 0.05947 0.00000 0.94053 0.94053 165 1.60859 0.26163 0.01991 0.06385 0.00000 0.93615 0.93615 170 1.68009 0.15520 0.01146 0.06752 0.00001 0.93247 0.93247 175 1.64399 0.10728 0.00770 0.06087 0.00043 0.93870 0.93873 180 1.60690 0.08941 0.00624 0.05531 0.00185 0.94284 0.94294 185 1.58629 0.08662 0.00588 0.05245 0.00266 0.94489 0.94503 190 1.56929 0.08287 0.00548 0.05008 0.00396 0.94596 0.94616 195 1.56124 0.08522 0.00549 0.04907 0.00393 0.94701 0.94720 200 1.55381 0.08243 0.00518 0.04802 0.00537 0.94661 0.94686 205 1.54969 0.07714 0.00473 0.04735 0.00843 0.94422 0.94462 210 1.53675 0.07589 0.00454 0.04562 0.01023 0.94415 0.94461 215 1.53214 0.07835 0.00458 0.04508 0.00981 0.94512 0.94555 220 1.52453 0.08231 0.00470 0.04419 0.00869 0.94712 0.94751 225 1.53862 0.08989 0.00501 0.04621 0.00634 0.94745 0.94774 230 1.54205 0.07132 0.00390 0.04622 0.01937 0.93441 0.93528 235 1.52814 0.06253 0.00334 0.04423 0.03389 0.92188 0.92333 240 1.52559 0.06572 0.00344 0.04396 0.03062 0.92542 0.92672 245 1.52223 0.05447 0.00279 0.04332 0.05879 0.89789 0.90029 250 1.50933 0.05158 0.00259 0.04160 0.07171 0.88669 0.88946 255 1.49903 0.05753 0.00283 0.04038 0.05655 0.90307 0.90522 260 1.49539 0.06261 0.00302 0.04002 0.04676 0.91323 0.91501 265 1.49174 0.06724 0.00319 0.03965 0.03962 0.92074 0.92225 270 1.49196 0.07644 0.00355 0.03988 0.02753 0.93259 0.93366 275 1.49945 0.07970 0.00363 0.04090 0.02531 0.93379 0.93479 280 1.50340 0.07776 0.00349 0.04136 0.02932 0.92932 0.93050 285 1.50581 0.07445 0.00328 0.04159 0.03597 0.92244 0.92388 290 1.50472 0.07270 0.00315 0.04141 0.04107 0.91751 0.91915 295 1.50737 0.07300 0.00311 0.04176 0.04285 0.91539 0.91711 300 1.51049 0.06909 0.00289 0.04207 0.05331 0.90462 0.90674 305 1.51223 0.06565 0.00270 0.04223 0.06430 0.89347 0.89601 310 1.51570 0.05882 0.00238 0.04255 0.08854 0.86891 0.87234 315 1.51331 0.04689 0.00187 0.04205 0.14814 0.80981 0.81511 320 1.50522 0.03902 0.00153 0.04090 0.20740 0.75170 0.75841 325 1.49355 0.03478 0.00134 0.03936 0.25112 0.70952 0.71690 330 1.48314 0.03435 0.00131 0.03804 0.26075 0.70121 0.70852 335 1.47280 0.03652 0.00137 0.03677 0.24542 0.71781 0.72460 340 1.46282 0.04102 0.00151 0.03558 0.21259 0.75183 0.75777 345 1.45448 0.04630 0.00168 0.03463 0.17902 0.78635 0.79143 350 1.44313 0.05599 0.00201 0.03341 0.13010 0.83650 0.84028 355 1.43342 0.07001 0.00247 0.03252 0.08147 0.88601 0.88844 360 1.42763 0.09248 0.00322 0.03243 0.03848 0.92909 0.93029 365 1.43444 0.12268 0.00422 0.03430 0.01419 0.95151 0.95199 370 1.46222 0.14858 0.00504 0.03874 0.00622 0.95504 0.95528 375 1.50241 0.15150 0.00507 0.04381 0.00602 0.95016 0.95043 380 1.52750 0.13620 0.00450 0.04633 0.01056 0.94312 0.94360 385 1.54020 0.11076 0.00361 0.04704 0.02580 0.92716 0.92835 390 1.54049 0.09539 0.00307 0.04661 0.04414 0.90926 0.91122 395 1.53877 0.08292 0.00263 0.04605 0.06865 0.88530 0.88824 400 1.53764 0.07437 0.00233 0.04571 0.09268 0.86162 0.86546 405 1.53498 0.06581 0.00204 0.04518 0.12435 0.83047 0.83538 410 1.52993 0.05854 0.00179 0.04439 0.15939 0.79623 0.80216 415 1.52313 0.05403 0.00163 0.04343 0.18692 0.76965 0.77624 420 1.51618 0.05289 0.00158 0.04251 0.19760 0.75990 0.76662 425 1.51178 0.05406 0.00160 0.04196 0.19392 0.76412 0.77067 430 1.50801 0.05764 0.00168 0.04154 0.17838 0.78009 0.78616 435 1.50720 0.06119 0.00177 0.04150 0.16367 0.79483 0.80050 440 1.50942 0.06599 0.00188 0.04187 0.14607 0.81206 0.81728 445 1.51376 0.06824 0.00193 0.04248 0.13957 0.81795 0.82305 450 1.52162 0.06696 0.00186 0.04347 0.14830 0.80824 0.81372 455 1.52676 0.06221 0.00171 0.04404 0.17217 0.78379 0.79006 460 1.52936 0.05535 0.00151 0.04426 0.21130 0.74444 0.75180 465 1.52890 0.04807 0.00130 0.04409 0.26130 0.69461 0.70309 470 1.52605 0.04181 0.00112 0.04363 0.31320 0.64317 0.65249 475 1.52166 0.03716 0.00098 0.04300 0.35861 0.59839 0.60819 480 1.51659 0.03421 0.00089 0.04231 0.39177 0.56591 0.57588 485 1.51136 0.03291 0.00085 0.04162 0.40939 0.54899 0.55892 490 1.50633 0.03306 0.00085 0.04098 0.41194 0.54708 0.55688 495 1.50331 0.03389 0.00086 0.04060 0.40605 0.55335 0.56303 500 1.49947 0.03611 0.00091 0.04013 0.38796 0.57191 0.58134 505 1.49668 0.03925 0.00097 0.03981 0.36273 0.59746 0.60658 510 1.49561 0.04170 0.00103 0.03971 0.34417 0.61613 0.62502 515 1.49533 0.04556 0.00111 0.03972 0.31702 0.64326 0.65180 520 1.49605 0.04800 0.00116 0.03985 0.30149 0.65866 0.66700 525 1.49842 0.05089 0.00121 0.04020 0.28515 0.67466 0.68281 530 1.50067 0.05204 0.00123 0.04050 0.28009 0.67941 0.68754 535 1.50326 0.05238 0.00123 0.04084 0.28054 0.67862 0.68682 540 1.50707 0.05115 0.00119 0.04131 0.29286 0.66583 0.67434 545 1.50910 0.04932 0.00113 0.04154 0.30836 0.65010 0.65890 550 1.51043 0.04694 0.00107 0.04168 0.32856 0.62976 0.63889 555 1.51096 0.04421 0.00100 0.04171 0.35261 0.60569 0.61513 560 1.51065 0.04153 0.00093 0.04163 0.37770 0.58067 0.59036 565 1.50961 0.03912 0.00087 0.04147 0.40170 0.55684 0.56668 570 1.50797 0.03709 0.00082 0.04123 0.42329 0.53547 0.54540 575 1.50589 0.03566 0.00078 0.04095 0.43992 0.51913 0.52907 580 1.50357 0.03492 0.00076 0.04064 0.45025 0.50910 0.51900 585 1.50120 0.03484 0.00075 0.04034 0.45412 0.50554 0.51538 590 1.49900 0.03546 0.00075 0.04006 0.45130 0.50864 0.51840 595 1.49715 0.03670 0.00077 0.03984 0.44270 0.51746 0.52714 600 1.49584 0.03844 0.00080 0.03970 0.42997 0.53033 0.53993 605 1.49522 0.04046 0.00084 0.03964 0.41538 0.54497 0.55448 610 1.49533 0.04253 0.00087 0.03968 0.40114 0.55917 0.56860 615 1.49566 0.04352 0.00089 0.03974 0.39469 0.56557 0.57497 620 1.49681 0.04523 0.00092 0.03991 0.38439 0.57570 0.58505 625 1.49853 0.04646 0.00093 0.04014 0.37816 0.58170 0.59104 630 1.50061 0.04707 0.00093 0.04042 0.37684 0.58274 0.59214 635 1.50171 0.04710 0.00093 0.04056 0.37822 0.58122 0.59066 640 1.50388 0.04659 0.00091 0.04083 0.38538 0.57379 0.58336 645 1.50490 0.04605 0.00090 0.04095 0.39111 0.56793 0.57758 650 1.50661 0.04451 0.00086 0.04115 0.40635 0.55250 0.56230 655 1.50772 0.04255 0.00081 0.04127 0.42540 0.53333 0.54328 660 1.50801 0.04147 0.00079 0.04129 0.43597 0.52273 0.53274 665 1.50809 0.03935 0.00074 0.04128 0.45724 0.50148 0.51155 670 1.50790 0.03836 0.00072 0.04124 0.46762 0.49114 0.50122 675 1.50716 0.03666 0.00068 0.04112 0.48616 0.47272 0.48278 680 1.50665 0.03596 0.00066 0.04105 0.49426 0.46469 0.47474 685 1.50609 0.03538 0.00065 0.04097 0.50123 0.45779 0.46781 690 1.50489 0.03461 0.00063 0.04081 0.51180 0.44739 0.45735 695 1.50430 0.03441 0.00062 0.04073 0.51541 0.44386 0.45379 700 1.50325 0.03430 0.00061 0.04060 0.51987 0.43953 0.44942 705 1.50282 0.03437 0.00061 0.04054 0.52095 0.43850 0.44837 710 1.50246 0.03451 0.00061 0.04050 0.52140 0.43810 0.44796 715 1.50200 0.03494 0.00061 0.04044 0.52092 0.43864 0.44849 720 1.50191 0.03519 0.00061 0.04043 0.52041 0.43916 0.44900 725 1.50192 0.03543 0.00061 0.04044 0.51999 0.43957 0.44942 730 1.50203 0.03565 0.00061 0.04045 0.51975 0.43979 0.44965 735 1.50253 0.03601 0.00061 0.04052 0.52003 0.43944 0.44931 740 1.50292 0.03612 0.00061 0.04057 0.52082 0.43860 0.44848 745 1.50337 0.03615 0.00061 0.04063 0.52232 0.43705 0.44694 750 1.50388 0.03607 0.00060 0.04070 0.52478 0.43452 0.44442 755 1.50442 0.03588 0.00060 0.04076 0.52821 0.43102 0.44092 760 1.50498 0.03558 0.00059 0.04083 0.53261 0.42655 0.43645 765 1.50610 0.03461 0.00057 0.04097 0.54477 0.41426 0.42413 770 1.50657 0.03395 0.00055 0.04102 0.55238 0.40661 0.41644 775 1.50695 0.03317 0.00054 0.04106 0.56125 0.39769 0.40748 780 1.50725 0.03231 0.00052 0.04109 0.57084 0.38807 0.39780 Job completed on Thu 24 July 2025 at 08:29:06 CST after 4530 s (1:15:30) Entire job completed on Thu 24 July 2025 at 08:29:06 CST after 4530 s (1:15:30) and running 2 tasks.