[Mon Jun 30 07:44:14 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. Geometry optimization (atom positions) 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 2x2x1 mesh. This corresponds to actual k-spacings of 0.322 x 0.322 x 0.268 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 Maximum iterations is 200 Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: Si PAW_PBE Si 05Jan2001 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 4 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -846.628316 eV for Si31O70H16 cell Initial VASP energy: -837.598250 eV for Si31O70H16 cell Relaxation energy: -9.030066 eV gained after 156 optimization steps. Electronic contributions: Empirical Formula Cell Si31O70H16 Si31O70H16 ----------------- ----------------- VASP Energy -846.628316 -846.628316 eV = -81687.195 -81687.195 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.744320 b 9.744320 c 23.427680 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2224.499736 Ang^3 Density: 1.498 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: -1.958 GPa = -19.582 kbar XX YY ZZ YZ XZ XY Stress: 1.102 1.795 2.977 -0.076 0.002 -0.459 GPa = 11.019 17.954 29.773 -0.755 0.017 -4.586 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. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Si1 0.1300 0.1268 0.3857 0.1300 0.1268 0.3857 Si2 0.3757 0.1207 0.3068 0.3757 0.1207 0.3068 Si3 0.3025 0.0875 0.6085 0.3138 0.0845 0.6089 Si4 0.1024 0.3943 0.1493 0.1024 0.3943 0.1493 Si5 0.0954 0.3787 0.4622 0.0954 0.3787 0.4622 Si6 0.3535 0.3676 0.2283 0.3535 0.3676 0.2283 Si7 0.3468 0.3433 0.5359 0.3487 0.3463 0.5366 O1 0.0735 0.0140 0.1030 0.0735 0.0140 0.1030 O2 0.0834 0.0275 0.4381 0.0834 0.0275 0.4381 O3 0.3034 0.2395 0.2681 0.3034 0.2395 0.2681 O4 0.2955 0.1856 0.5518 0.3186 0.1838 0.5524 O5 0.1563 0.2675 0.1073 0.1563 0.2675 0.1073 O6 0.1581 0.2753 0.4146 0.1581 0.2753 0.4146 O7 0.4201 0.4884 0.2675 0.4201 0.4884 0.2675 O8 0.3613 0.4347 0.5944 0.3616 0.4372 0.5950 O9 0.4671 0.3077 0.1837 0.4671 0.3077 0.1837 O10 0.4503 0.3737 0.4803 0.4503 0.3737 0.4803 O11 0.2246 0.4343 0.1941 0.2246 0.4343 0.1941 O12 0.2015 0.4076 0.5127 0.1991 0.4003 0.5142 O13 0.2692 0.0690 0.3560 0.2692 0.0690 0.3560 O14 0.1528 0.0662 0.6381 0.1598 0.0719 0.6359 O15 0.0159 0.1435 0.3358 0.0159 0.1435 0.3358 O16 0.8981 0.2280 0.6588 0.9048 0.2265 0.6566 Si8 0.1308 0.6280 0.3816 0.1308 0.6280 0.3816 Si9 0.3816 0.6210 0.3063 0.3816 0.6210 0.3063 Si10 0.3317 0.6095 0.6178 0.3262 0.5938 0.6130 Si11 0.1155 0.8928 0.1462 0.1155 0.8928 0.1462 Si12 0.0903 0.8728 0.4632 0.0903 0.8728 0.4632 Si13 0.3616 0.8685 0.2281 0.3616 0.8685 0.2281 Si14 0.3482 0.8382 0.5392 0.3474 0.8364 0.5379 O17 0.0527 0.5191 0.1094 0.0527 0.5191 0.1094 O18 0.0728 0.5259 0.4309 0.0728 0.5259 0.4309 O19 0.3102 0.7409 0.2679 0.3102 0.7409 0.2679 O20 0.3806 0.6879 0.5655 0.3824 0.6827 0.5586 O21 0.1677 0.7614 0.1063 0.1677 0.7614 0.1063 O22 0.1459 0.7771 0.4118 0.1459 0.7771 0.4118 O23 0.4236 0.9910 0.2680 0.4236 0.9910 0.2680 O24 0.3791 0.9455 0.5909 0.3798 0.9373 0.5917 O25 0.4785 0.8082 0.1853 0.4785 0.8082 0.1853 O26 0.4417 0.8690 0.4833 0.4417 0.8690 0.4833 O27 0.2354 0.9338 0.1918 0.2354 0.9338 0.1918 O28 0.1893 0.8609 0.5193 0.1887 0.8639 0.5192 O29 0.2790 0.5761 0.3581 0.2790 0.5761 0.3581 O30 0.0306 0.6411 0.3266 0.0306 0.6411 0.3266 O31 0.9125 0.5315 0.6800 0.9474 0.5433 0.6756 Si15 0.6268 0.1700 0.3864 0.6268 0.1700 0.3864 Si16 0.8715 0.0957 0.3079 0.8715 0.0957 0.3079 Si17 0.8150 0.1207 0.6168 0.8213 0.1168 0.6158 Si18 0.5987 0.3658 0.1482 0.5987 0.3658 0.1482 Si19 0.6020 0.4215 0.4606 0.6020 0.4215 0.4606 Si20 0.8489 0.3443 0.2291 0.8489 0.3443 0.2291 Si21 0.8412 0.3521 0.5359 0.8396 0.3488 0.5355 O32 0.5599 0.9866 0.1042 0.5599 0.9866 0.1042 O33 0.5774 0.0790 0.4412 0.5774 0.0790 0.4412 O34 0.8193 0.1937 0.2561 0.8193 0.1937 0.2561 O35 0.7867 0.2005 0.5563 0.7893 0.1950 0.5550 O36 0.6524 0.2356 0.1079 0.6524 0.2356 0.1079 O37 0.6607 0.3235 0.4099 0.6607 0.3235 0.4099 O38 0.8810 0.4437 0.2832 0.8810 0.4437 0.2832 O39 0.9280 0.4257 0.5857 0.9214 0.4258 0.5858 O40 0.9770 0.3281 0.1856 0.9770 0.3281 0.1856 O41 0.9483 0.3253 0.4868 0.9483 0.3253 0.4868 O42 0.7182 0.4041 0.1942 0.7182 0.4041 0.1942 O43 0.7083 0.4342 0.5142 0.7077 0.4324 0.5142 O44 0.7607 0.0963 0.3595 0.7607 0.0963 0.3595 O45 0.6675 0.1003 0.6503 0.6774 0.0896 0.6509 O46 0.5101 0.1847 0.3376 0.5101 0.1847 0.3376 O47 0.3935 0.1539 0.6611 0.4043 0.1416 0.6630 Si22 0.6342 0.6756 0.3848 0.6342 0.6756 0.3848 Si23 0.8779 0.6014 0.3047 0.8779 0.6014 0.3047 Si24 0.8165 0.6541 0.6495 0.8253 0.6526 0.6527 Si25 0.6060 0.8663 0.1473 0.6060 0.8663 0.1473 Si26 0.5920 0.9217 0.4629 0.5920 0.9217 0.4629 Si27 0.8590 0.8471 0.2261 0.8590 0.8471 0.2261 Si28 0.8440 0.8544 0.5444 0.8426 0.8515 0.5446 O48 0.5561 0.4878 0.1054 0.5561 0.4878 0.1054 O49 0.5898 0.5778 0.4377 0.5898 0.5778 0.4377 O50 0.8280 0.6945 0.2511 0.8280 0.6945 0.2511 O51 0.8453 0.7164 0.5847 0.8298 0.7146 0.5865 O52 0.6565 0.7347 0.1072 0.6565 0.7347 0.1072 O53 0.6503 0.8295 0.4106 0.6503 0.8295 0.4106 O54 0.8915 0.9434 0.2812 0.8915 0.9434 0.2812 O55 0.8874 0.9772 0.5938 0.8943 0.9734 0.5926 O56 0.9870 0.8334 0.1825 0.9870 0.8334 0.1825 O57 0.9385 0.8274 0.4857 0.9385 0.8274 0.4857 O58 0.7287 0.9083 0.1913 0.7287 0.9083 0.1913 O59 0.6955 0.9046 0.5189 0.6953 0.9043 0.5189 O60 0.7781 0.6208 0.3594 0.7781 0.6208 0.3594 O61 0.6650 0.5838 0.6452 0.6868 0.5611 0.6652 O62 0.5221 0.6802 0.3339 0.5221 0.6802 0.3339 O63 0.4370 0.6502 0.6801 0.4075 0.6132 0.6734 H1 0.1050 0.1109 0.1071 0.1050 0.1109 0.1071 H2 0.2016 0.2966 0.0724 0.2016 0.2966 0.0724 H3 0.0978 0.6109 0.1094 0.0978 0.6109 0.1094 H4 0.2119 0.7869 0.0707 0.2119 0.7869 0.0707 H5 0.5942 0.0827 0.1079 0.5942 0.0827 0.1079 H6 0.6910 0.2629 0.0714 0.6910 0.2629 0.0714 H7 0.5945 0.5824 0.1082 0.5945 0.5824 0.1082 H8 0.6965 0.7606 0.0708 0.6965 0.7606 0.0708 Si29 0.9649 0.3851 0.6515 0.9734 0.3840 0.6498 Si30 0.5435 0.2180 0.6472 0.5548 0.2100 0.6534 O64 0.5714 0.3501 0.6877 0.5773 0.3245 0.7022 Si31 0.6696 0.4900 0.6983 0.6492 0.4680 0.7222 O65 0.5379 0.2586 0.5786 0.5552 0.2750 0.5886 H9 0.6152 0.2214 0.5564 0.6227 0.2300 0.5637 H10 0.0823 0.0096 0.6200 0.0903 0.0147 0.6174 O66 0.8261 0.7750 0.6978 0.8413 0.7782 0.6988 H11 0.7652 0.8535 0.6938 0.7800 0.8564 0.6950 O67 0.1208 0.3677 0.6749 0.1301 0.3592 0.6707 H12 0.1515 0.2723 0.6774 0.1539 0.2613 0.6712 O68 0.1728 0.6400 0.6315 0.1678 0.6472 0.6197 H13 0.1346 0.6077 0.6675 0.1116 0.6135 0.6514 O69 0.8338 0.4496 0.7271 0.7881 0.4129 0.7561 H14 0.8261 0.4177 0.7697 0.8582 0.4815 0.7638 O70 0.5691 0.5934 0.7524 0.5557 0.5563 0.7676 H15 0.5998 0.5665 0.7933 0.5779 0.5365 0.8071 H16 0.3765 0.6563 0.7168 0.3874 0.6898 0.6983 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Si1 -0.0033 0.0025 0.0012 -0.0318 0.0240 0.0286 Si2 -0.0065 -0.0040 0.0018 -0.0631 -0.0389 0.0410 Si3 -0.0006 -0.0005 -0.0000 -0.0058 -0.0051 -0.0006 Si4 -0.0020 0.0007 0.0042 -0.0191 0.0066 0.0977 Si5 -0.0213 0.0274 -0.0266 -0.2074 0.2671 -0.6239 Si6 0.0012 0.0000 0.0037 0.0117 0.0000 0.0869 Si7 0.0003 -0.0003 0.0001 0.0033 -0.0033 0.0020 O1 -0.0016 -0.0013 -0.0016 -0.0153 -0.0127 -0.0364 O2 -0.0130 0.0018 -0.0040 -0.1266 0.0180 -0.0933 O3 -0.0004 0.0050 -0.0013 -0.0038 0.0486 -0.0313 O4 0.0004 0.0007 -0.0001 0.0036 0.0069 -0.0028 O5 0.0005 0.0002 -0.0019 0.0053 0.0019 -0.0453 O6 -0.0021 -0.0078 -0.0018 -0.0203 -0.0761 -0.0416 O7 0.0005 -0.0106 -0.0027 0.0049 -0.1037 -0.0629 O8 -0.0004 0.0011 0.0002 -0.0038 0.0110 0.0040 O9 0.0072 -0.0022 -0.0024 0.0700 -0.0218 -0.0568 O10 -0.0568 -0.0674 0.0606 -0.5539 -0.6566 1.4196 O11 -0.0084 0.0023 -0.0026 -0.0815 0.0229 -0.0614 O12 -0.0000 0.0001 0.0000 -0.0001 0.0008 0.0008 O13 0.0046 -0.0003 -0.0015 0.0444 -0.0027 -0.0359 O14 0.0004 0.0004 0.0001 0.0040 0.0034 0.0013 O15 -0.0034 0.0031 -0.0019 -0.0331 0.0298 -0.0452 O16 -0.0000 -0.0002 -0.0002 -0.0004 -0.0020 -0.0055 Si8 -0.0040 -0.0140 0.0046 -0.0388 -0.1367 0.1082 Si9 0.0034 0.0024 0.0046 0.0328 0.0236 0.1075 Si10 0.0000 -0.0001 -0.0005 0.0002 -0.0005 -0.0129 Si11 0.0008 0.0001 0.0044 0.0082 0.0007 0.1028 Si12 0.0228 -0.0046 -0.0028 0.2223 -0.0444 -0.0663 Si13 -0.0002 -0.0041 0.0046 -0.0023 -0.0400 0.1075 Si14 0.0012 -0.0002 0.0004 0.0119 -0.0020 0.0092 O17 0.0005 -0.0002 -0.0013 0.0048 -0.0022 -0.0296 O18 -0.0194 0.0094 -0.0126 -0.1895 0.0913 -0.2941 O19 -0.0026 0.0088 -0.0032 -0.0258 0.0861 -0.0752 O20 -0.0004 -0.0005 0.0004 -0.0041 -0.0046 0.0086 O21 0.0011 -0.0009 -0.0016 0.0108 -0.0084 -0.0372 O22 -0.0027 0.0087 0.0024 -0.0263 0.0847 0.0571 O23 0.0014 -0.0071 -0.0023 0.0139 -0.0690 -0.0531 O24 0.0002 0.0004 -0.0000 0.0015 0.0037 -0.0006 O25 0.0066 0.0008 -0.0021 0.0644 0.0076 -0.0494 O26 0.0465 0.0327 -0.0238 0.4527 0.3182 -0.5587 O27 -0.0070 0.0025 -0.0025 -0.0682 0.0241 -0.0590 O28 -0.0013 0.0001 -0.0002 -0.0128 0.0005 -0.0048 O29 0.0033 0.0009 -0.0022 0.0320 0.0089 -0.0527 O30 0.0004 0.0046 -0.0027 0.0042 0.0447 -0.0623 O31 0.0006 0.0003 0.0003 0.0060 0.0030 0.0062 Si15 0.0059 -0.0094 -0.0085 0.0572 -0.0919 -0.1982 Si16 0.0074 0.0000 0.0007 0.0725 0.0004 0.0159 Si17 0.0003 0.0002 -0.0002 0.0030 0.0018 -0.0038 Si18 0.0011 0.0011 0.0037 0.0107 0.0107 0.0871 Si19 -0.0191 0.0891 -0.0136 -0.1861 0.8680 -0.3189 Si20 0.0018 0.0003 0.0043 0.0174 0.0034 0.1004 Si21 -0.0001 -0.0001 0.0002 -0.0009 -0.0009 0.0045 O32 0.0026 -0.0012 -0.0013 0.0254 -0.0118 -0.0314 O33 0.0076 -0.0052 0.0099 0.0744 -0.0505 0.2330 O34 -0.0025 0.0076 -0.0018 -0.0246 0.0738 -0.0414 O35 0.0002 -0.0002 0.0003 0.0017 -0.0015 0.0073 O36 -0.0003 -0.0004 -0.0017 -0.0031 -0.0043 -0.0402 O37 0.0056 -0.0044 0.0080 0.0543 -0.0425 0.1864 O38 -0.0009 -0.0107 -0.0037 -0.0084 -0.1047 -0.0873 O39 0.0000 -0.0000 -0.0002 0.0001 -0.0002 -0.0055 O40 0.0101 -0.0015 -0.0035 0.0981 -0.0144 -0.0822 O41 0.1163 -0.0277 -0.0751 1.1337 -0.2702 -1.7606 maximum gradient = 2.1114 O42 -0.0075 0.0021 -0.0025 -0.0733 0.0205 -0.0594 O43 0.0004 0.0004 -0.0002 0.0037 0.0035 -0.0053 O44 -0.0099 0.0027 0.0023 -0.0965 0.0259 0.0546 O45 0.0002 -0.0001 -0.0000 0.0021 -0.0008 -0.0001 O46 0.0037 0.0023 0.0021 0.0365 0.0227 0.0493 O47 0.0009 0.0004 0.0002 0.0088 0.0042 0.0045 Si22 -0.0049 -0.0056 0.0060 -0.0482 -0.0547 0.1397 Si23 0.0008 0.0029 0.0037 0.0080 0.0279 0.0863 Si24 -0.0007 -0.0005 -0.0001 -0.0066 -0.0052 -0.0019 Si25 0.0004 0.0012 0.0042 0.0038 0.0120 0.0993 Si26 0.0357 -0.0644 0.0241 0.3476 -0.6276 0.5654 Si27 0.0001 -0.0019 0.0057 0.0009 -0.0187 0.1324 Si28 -0.0005 0.0003 -0.0004 -0.0045 0.0028 -0.0083 O48 0.0009 0.0015 -0.0023 0.0092 0.0150 -0.0539 O49 -0.0182 0.0013 -0.0130 -0.1777 0.0131 -0.3052 O50 -0.0020 0.0083 -0.0029 -0.0191 0.0806 -0.0685 O51 -0.0000 -0.0005 0.0003 -0.0001 -0.0047 0.0077 O52 0.0013 0.0000 -0.0016 0.0126 0.0000 -0.0367 O53 -0.0014 0.0106 -0.0025 -0.0141 0.1033 -0.0580 O54 0.0005 -0.0080 -0.0031 0.0045 -0.0777 -0.0731 O55 0.0006 0.0007 0.0002 0.0060 0.0068 0.0037 O56 0.0104 -0.0006 -0.0032 0.1013 -0.0055 -0.0745 O57 -0.0883 0.0163 0.0792 -0.8605 0.1586 1.8564 O58 -0.0082 0.0041 -0.0033 -0.0801 0.0395 -0.0777 O59 0.0002 -0.0001 -0.0001 0.0022 -0.0005 -0.0025 O60 0.0013 -0.0017 -0.0014 0.0123 -0.0165 -0.0336 O61 -0.0007 -0.0003 0.0006 -0.0065 -0.0024 0.0131 O62 -0.0030 0.0011 -0.0036 -0.0289 0.0106 -0.0849 O63 -0.0007 -0.0009 -0.0002 -0.0063 -0.0086 -0.0050 H1 -0.0000 -0.0005 0.0003 -0.0004 -0.0050 0.0070 H2 0.0006 -0.0013 0.0009 0.0061 -0.0125 0.0216 H3 -0.0002 -0.0010 0.0005 -0.0017 -0.0095 0.0124 H4 0.0001 -0.0011 0.0016 0.0006 -0.0104 0.0364 H5 0.0000 -0.0017 -0.0004 0.0002 -0.0165 -0.0104 H6 0.0001 -0.0008 0.0012 0.0013 -0.0077 0.0283 H7 0.0005 -0.0008 0.0004 0.0050 -0.0077 0.0101 H8 0.0007 -0.0012 0.0014 0.0072 -0.0121 0.0339 Si29 0.0004 -0.0000 0.0001 0.0035 -0.0001 0.0016 Si30 0.0003 0.0009 0.0006 0.0025 0.0089 0.0149 O64 -0.0004 0.0001 -0.0001 -0.0044 0.0007 -0.0013 Si31 -0.0006 0.0015 -0.0004 -0.0058 0.0148 -0.0102 O65 0.0000 0.0007 0.0004 0.0002 0.0072 0.0086 H9 0.0006 0.0004 -0.0000 0.0059 0.0038 -0.0002 H10 0.0005 0.0004 0.0001 0.0050 0.0042 0.0018 O66 0.0009 0.0008 0.0002 0.0088 0.0081 0.0050 H11 0.0004 0.0008 0.0000 0.0043 0.0075 0.0001 O67 -0.0000 0.0004 -0.0001 -0.0005 0.0037 -0.0029 H12 0.0001 0.0006 -0.0001 0.0013 0.0055 -0.0023 O68 0.0012 -0.0001 0.0001 0.0114 -0.0011 0.0022 H13 0.0001 0.0004 -0.0001 0.0014 0.0037 -0.0031 O69 0.0004 -0.0007 0.0004 0.0036 -0.0064 0.0093 H14 0.0005 0.0009 0.0004 0.0044 0.0090 0.0098 O70 -0.0000 0.0001 0.0002 -0.0004 0.0010 0.0040 H15 -0.0007 -0.0003 0.0001 -0.0068 -0.0025 0.0019 H16 0.0006 0.0017 0.0001 0.0057 0.0169 0.0018 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Si1 0.618 0.980 0.516 2.115 Si2 0.619 0.978 0.513 2.110 Si3 0.630 0.984 0.501 2.115 Si4 0.627 0.982 0.504 2.113 Si5 0.623 0.995 0.529 2.148 Si6 0.619 0.975 0.509 2.103 Si7 0.608 0.931 0.473 2.013 O1 1.238 2.973 0.009 4.220 O2 1.232 2.999 0.005 4.237 O3 1.234 2.988 0.006 4.228 O4 1.236 2.977 0.005 4.219 O5 1.238 2.972 0.010 4.220 O6 1.234 3.000 0.006 4.239 O7 1.232 2.996 0.005 4.234 O8 1.238 2.994 0.006 4.238 O9 1.235 2.990 0.006 4.230 O10 1.234 2.977 0.005 4.216 O11 1.234 2.991 0.005 4.230 O12 1.237 3.006 0.006 4.249 O13 1.235 2.992 0.006 4.232 O14 1.239 2.971 0.010 4.219 O15 1.230 3.006 0.005 4.241 O16 1.237 2.959 0.006 4.201 Si8 0.620 0.983 0.518 2.121 Si9 0.619 0.978 0.513 2.111 Si10 0.632 0.991 0.504 2.127 Si11 0.627 0.983 0.505 2.115 Si12 0.620 0.984 0.518 2.122 Si13 0.619 0.974 0.508 2.102 Si14 0.628 1.002 0.529 2.159 O17 1.238 2.973 0.009 4.220 O18 1.232 2.999 0.005 4.236 O19 1.234 2.989 0.006 4.229 O20 1.240 2.989 0.007 4.236 O21 1.238 2.972 0.010 4.219 O22 1.233 3.002 0.005 4.241 O23 1.233 2.993 0.005 4.231 O24 1.241 2.986 0.007 4.233 O25 1.235 2.990 0.006 4.231 O26 1.232 3.008 0.005 4.245 O27 1.234 2.992 0.005 4.231 O28 1.234 2.997 0.005 4.236 O29 1.235 2.990 0.006 4.231 O30 1.233 3.001 0.005 4.240 O31 1.243 2.949 0.006 4.198 Si15 0.620 0.983 0.518 2.121 Si16 0.618 0.984 0.522 2.123 Si17 0.620 0.951 0.475 2.047 Si18 0.629 0.982 0.501 2.112 Si19 0.623 0.989 0.521 2.132 Si20 0.617 0.981 0.520 2.118 Si21 0.637 1.034 0.559 2.229 O32 1.239 2.972 0.009 4.220 O33 1.235 2.992 0.006 4.233 O34 1.233 2.998 0.006 4.237 O35 1.243 2.988 0.007 4.238 O36 1.238 2.973 0.010 4.221 O37 1.236 2.989 0.006 4.231 O38 1.233 3.002 0.005 4.240 O39 1.242 2.997 0.007 4.246 O40 1.230 3.005 0.005 4.240 O41 1.233 3.022 0.006 4.260 O42 1.233 2.995 0.005 4.233 O43 1.238 3.000 0.006 4.244 O44 1.231 3.006 0.005 4.242 O45 1.241 2.952 0.007 4.200 O46 1.231 3.006 0.005 4.241 O47 1.242 2.972 0.007 4.222 Si22 0.619 0.988 0.526 2.133 Si23 0.621 0.988 0.524 2.133 Si24 0.617 0.932 0.457 2.006 Si25 0.629 0.983 0.501 2.112 Si26 0.615 0.965 0.502 2.082 Si27 0.617 0.981 0.519 2.116 Si28 0.599 0.890 0.431 1.919 O48 1.238 2.974 0.009 4.221 O49 1.234 3.002 0.005 4.241 O50 1.235 2.995 0.006 4.235 O51 1.228 2.964 0.004 4.196 O52 1.238 2.972 0.010 4.220 O53 1.233 2.999 0.006 4.238 O54 1.232 3.000 0.005 4.237 O55 1.234 2.950 0.005 4.189 O56 1.229 3.008 0.004 4.242 O57 1.237 2.959 0.006 4.201 O58 1.233 2.993 0.005 4.232 O59 1.229 2.981 0.004 4.214 O60 1.231 3.009 0.005 4.245 O61 1.240 2.964 0.006 4.210 O62 1.230 3.008 0.005 4.243 O63 1.243 2.964 0.010 4.218 H1 0.138 0.006 0.000 0.145 H2 0.153 0.006 0.000 0.159 H3 0.138 0.006 0.000 0.145 H4 0.153 0.006 0.000 0.159 H5 0.138 0.006 0.000 0.145 H6 0.153 0.006 0.000 0.159 H7 0.138 0.006 0.000 0.145 H8 0.153 0.006 0.000 0.159 Si29 0.621 0.943 0.462 2.026 Si30 0.627 0.976 0.495 2.097 O64 1.230 3.000 0.005 4.235 Si31 0.623 0.957 0.474 2.055 O65 1.248 2.977 0.011 4.235 H9 0.148 0.006 0.000 0.155 H10 0.147 0.006 0.000 0.153 O66 1.243 2.955 0.011 4.209 H11 0.152 0.006 0.000 0.158 O67 1.247 2.954 0.011 4.212 H12 0.148 0.006 0.000 0.154 O68 1.245 2.957 0.010 4.212 H13 0.148 0.006 0.000 0.154 O69 1.246 2.950 0.011 4.207 H14 0.153 0.006 0.000 0.159 O70 1.246 2.950 0.011 4.207 H15 0.154 0.006 0.000 0.160 H16 0.153 0.006 0.000 0.159 Analysis of the electronic structure: The system is an insulator with a direct gap of 5.098 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.090 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 5.008 eV with respect to the Fermi level. The center of the gap is located at 2.458685 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Mon 30 June 2025 at 09:55:57 CST after 7902 s (2:11:42) Entire job completed on Mon 30 June 2025 at 09:55:57 CST after 7902 s (2:11:42) and running 1 tasks.