[Mon May 01 14:25:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/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. Van der Waals interactions are added by means of a forcefield (DFT+D2 approach of S. Grimme). Since no magnetic moments are in the model, this is a non-magnetic calculation using 'accurate' precision and a user-defined planewave cutoff energy of 750.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.4 per Angstrom, which leads to a 2x1x1 mesh. This corresponds to actual k-spacings of 0.321 x 0.252 x 0.282 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 2 symmetry-unique k-points The plane wave cutoff is 750.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the geometry optimization is not met after 800 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from VASP.out or OSZICAR.out. ========================================================= ========================================================= VASP energy: -1013.239297 eV for Mg8S8O80H96 cell Non-dispersive: -1003.874957 eV Van der Waals: -9.364340 eV Initial VASP energy: -995.837160 eV for Mg8S8O80H96 cell Relaxation energy: -17.402137 eV gained after 800 optimization steps. Electronic contributions: Empirical Formula Cell MgSO10H12 (MgSO10H12)8 ----------------- ----------------- VASP Energy -126.654912 -1013.239297 eV = -12220.338 -97762.707 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.900590 b 25.279700 c 22.300000 alpha 90.000000 beta 90.000000 gamma 81.184200 Volume 5515.394989 Ang^3 Density: 0.550 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: -158.000 MPa = -1.580 kbar XX YY ZZ YZ XZ XY Stress: 247.248 152.840 73.086 -7.331 2.283 -33.971 MPa = 2.472 1.528 0.731 -0.073 0.023 -0.340 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 ----- -------- -------- -------- -------- -------- -------- Mg1 0.5130 0.2241 0.1122 0.5040 0.2294 0.1237 Mg2 0.9921 0.2657 0.2670 0.9850 0.2638 0.2761 S1 0.1372 0.1085 0.1538 0.1501 0.1267 0.1468 S2 0.8881 0.3410 0.0753 0.8454 0.3451 0.0907 O2 0.2923 0.8261 0.0665 0.2388 0.8509 0.0878 O3 0.7364 0.6165 0.1373 0.7360 0.6207 0.0997 O4 0.0184 0.1490 0.1383 0.0572 0.1742 0.1275 O5 0.0074 0.2995 0.0874 -0.0242 0.3106 0.1045 O8 0.0899 0.0615 0.1845 0.0804 0.0808 0.1617 O9 0.9317 0.3952 0.0718 0.8672 0.4014 0.0799 O11 0.2155 0.0886 0.0985 0.2555 0.1094 0.0982 O12 0.8251 0.3302 0.0169 0.7708 0.3246 0.0407 O15 0.9238 0.0186 0.1078 0.9289 -0.0016 0.1713 O16 0.9213 0.5236 0.1261 0.8648 0.5177 0.1127 H2 0.8607 0.0469 0.0875 0.9609 -0.0380 0.1534 H4 0.8555 0.5571 0.1256 0.8136 0.5531 0.1008 H5 0.9778 0.0358 0.1369 0.9870 0.0231 0.1548 H7 0.9839 0.5235 0.0912 0.8315 0.4889 0.0905 O17 0.4769 0.0495 0.1342 0.4806 0.0510 0.1385 O19 0.4836 0.5363 0.0850 0.4977 0.5164 0.0909 H8 0.5320 0.0365 0.0983 0.5157 0.0259 0.1071 H10 0.5286 0.5431 0.1229 0.5372 0.5451 0.1139 H11 0.3878 0.0670 0.1194 0.3914 0.0717 0.1234 H13 0.3922 0.5582 0.0865 0.4246 0.5350 0.0663 O21 0.2104 0.9820 0.0645 0.2098 0.9899 0.0946 O23 0.1942 0.5144 0.1849 0.2919 0.5291 0.1863 H14 0.2226 0.0172 0.0802 0.2201 0.0244 0.0769 H16 0.2132 0.5360 0.1500 0.3353 0.5524 0.2162 H17 0.2240 0.0012 0.1957 0.2567 -0.0102 0.1667 H19 0.7031 0.0428 0.3505 0.7186 0.0501 0.3468 H20 0.2791 0.4927 0.1985 0.2284 0.5128 0.2119 O26 0.8960 0.6886 0.0952 0.8733 0.7076 0.0734 O27 0.1371 0.7453 0.0761 0.1468 0.7578 0.0730 H22 0.8430 0.6657 0.1195 0.8250 0.6769 0.0825 H23 0.1860 0.7763 0.0821 0.1885 0.7913 0.0777 H26 0.9494 0.6633 0.0663 0.8052 0.7353 0.0563 H27 0.0929 0.7521 0.0363 0.2223 0.7286 0.0691 O28 0.6435 0.2368 0.0427 0.6465 0.2405 0.0583 O29 0.3985 0.1792 0.0622 0.3952 0.1862 0.0647 H28 0.6077 0.2457 0.0022 0.6904 0.2737 0.0509 H29 0.4436 0.1518 0.0339 0.4107 0.1860 0.0218 H32 0.7376 0.2175 0.0383 0.7221 0.2110 0.0589 H33 0.3071 0.1931 0.0465 0.3356 0.1583 0.0743 O32 0.6543 0.1590 0.1350 0.6242 0.1561 0.1426 O33 0.3714 0.2896 0.0909 0.3584 0.2949 0.0985 H36 0.6793 0.1289 0.1070 0.5801 0.1252 0.1323 H37 0.3559 0.3008 0.0489 0.2792 0.2839 0.0789 H41 0.8565 0.8125 0.0856 0.9207 0.8457 0.1075 H42 0.1687 0.6372 0.1448 0.0652 0.6364 0.1463 Mg3 0.5208 0.4583 0.0537 0.4382 0.4691 0.1575 Mg5 0.0000 0.5000 0.2085 -0.0550 0.5049 0.1966 Mg6 0.0079 0.7343 0.1501 -0.0015 0.7428 0.1335 S4 0.6164 0.1501 0.3086 0.6182 0.1493 0.3137 S5 0.3672 0.3826 0.2301 0.3240 0.3797 0.2423 S6 0.3836 0.8499 0.1084 0.3636 0.8580 0.1228 S7 0.6328 0.6174 0.1869 0.6434 0.6306 0.1525 S9 0.8628 0.8915 0.2632 0.8236 0.8727 0.2731 S10 0.1119 0.6590 0.3417 0.1021 0.6559 0.3149 O35 0.2285 0.1322 0.1957 0.2299 0.1393 0.2021 O36 0.7845 0.3418 0.1249 0.7521 0.3468 0.1469 O37 0.7715 0.8678 0.2213 0.7494 0.8596 0.2168 O38 0.2155 0.6582 0.2921 0.1948 0.6632 0.2616 O39 0.7077 0.1739 0.3505 0.7170 0.1706 0.3523 O40 0.2636 0.3835 0.2797 0.2132 0.3897 0.2879 O42 0.4975 0.1907 0.2931 0.4936 0.1879 0.3014 O43 0.4865 0.3412 0.2422 0.4376 0.3384 0.2628 O44 0.5025 0.8093 0.1240 0.4614 0.8078 0.1236 O45 0.5135 0.6588 0.1748 0.5302 0.6742 0.1421 O47 0.9816 0.8510 0.2788 0.9372 0.8305 0.2871 O48 0.9926 0.7005 0.3296 0.9700 0.6919 0.3078 O49 0.5691 0.1032 0.3393 0.5807 0.0990 0.3408 O50 0.4109 0.4369 0.2266 0.3760 0.4309 0.2309 O51 0.4309 0.8968 0.0777 0.4227 0.9034 0.0955 O52 0.5891 0.5631 0.1904 0.5892 0.5790 0.1668 O54 0.9101 0.9385 0.2325 0.8720 0.9247 0.2623 O55 0.0683 0.6048 0.3452 0.0746 0.5986 0.3113 O56 0.6947 0.1303 0.2533 0.6882 0.1318 0.2536 O57 0.3043 0.3719 0.1717 0.2638 0.3627 0.1844 O58 0.3053 0.8697 0.1637 0.3215 0.8742 0.1867 O59 0.6957 0.6281 0.2453 0.7268 0.6417 0.2062 O62 0.7845 0.9114 0.3185 0.7198 0.8797 0.3230 O63 0.1749 0.6698 0.4001 0.1745 0.6660 0.3700 O64 0.4029 0.0603 0.2626 0.3980 0.0651 0.2686 O65 0.5995 0.4347 0.1361 0.6324 0.4422 0.1813 O66 0.5971 0.9397 0.1545 0.5920 0.9447 0.1659 O67 0.4005 0.5653 0.2809 0.4146 0.5836 0.2620 O68 0.0787 0.4764 0.2909 0.0923 0.4935 0.2644 O69 0.0762 0.9814 0.3093 0.1000 0.9718 0.2886 H43 0.3398 0.0885 0.2423 0.3330 0.0927 0.2477 H44 0.6653 0.4012 0.1367 0.6798 0.4083 0.1616 H45 0.6602 0.9115 0.1748 0.6570 0.9148 0.1835 H46 0.3347 0.5988 0.2804 0.3435 0.6156 0.2660 H48 0.1445 0.4429 0.2915 0.1343 0.4575 0.2796 H49 0.1393 0.9531 0.3296 0.1745 0.9791 0.2608 H50 0.4570 0.0774 0.2917 0.4547 0.0826 0.2975 H51 0.5369 0.4349 0.1710 0.6402 0.4333 0.2245 H52 0.5430 0.9226 0.1253 0.5319 0.9271 0.1380 H53 0.4631 0.5651 0.2460 0.4812 0.5917 0.2317 H54 0.0161 0.4765 0.3258 0.1037 0.5217 0.2935 H55 0.0222 0.9642 0.2801 0.1062 0.9329 0.2899 O70 0.9561 0.0912 0.2890 0.9458 0.0777 0.2638 O71 0.0373 0.4221 0.1773 0.0138 0.4313 0.1678 O72 0.0439 0.9088 0.1280 0.0093 0.8985 0.1357 O73 0.9627 0.5779 0.2398 0.9752 0.5842 0.1997 O74 0.5164 0.4637 0.3321 0.6414 0.3961 0.2985 O75 0.5231 0.9505 0.2828 0.5188 0.9591 0.2995 H57 0.0111 0.0781 0.2531 0.0006 0.0841 0.2278 H58 0.9922 0.4152 0.1393 0.9644 0.4174 0.1326 H59 0.9889 0.9219 0.1639 0.0246 0.8809 0.1747 H60 0.0078 0.5848 0.2777 0.0186 0.5916 0.2388 H62 0.4714 0.4569 0.2941 0.6112 0.4237 0.3279 H63 0.4680 0.9635 0.3187 0.4994 0.9814 0.3349 H64 0.8670 0.1087 0.2742 0.8650 0.1061 0.2639 H65 0.1286 0.4002 0.1757 0.0887 0.4030 0.1796 H66 0.1330 0.8913 0.1429 0.0987 0.8867 0.1145 H67 0.8714 0.5998 0.2413 0.8836 0.6078 0.2010 H68 0.6078 0.4418 0.3305 0.5634 0.3764 0.2909 H69 0.6122 0.9330 0.2977 0.5981 0.9305 0.3096 O77 0.6896 0.0237 0.2193 0.6896 0.0303 0.2277 O78 0.3266 0.4439 0.0774 0.3581 0.4211 0.0992 O79 0.3104 0.9763 0.1977 0.3017 0.9774 0.2059 O80 0.6734 0.5561 0.3397 0.8114 0.5802 0.3381 O82 0.8058 0.4856 0.2322 0.7741 0.5174 0.2472 O83 0.7896 0.0180 0.3525 0.8016 0.0215 0.3478 H71 0.7018 0.0589 0.2350 0.6802 0.0703 0.2365 H72 0.3076 0.4223 0.1122 0.3123 0.3965 0.1248 H73 0.2982 0.9411 0.1821 0.3158 0.9371 0.2001 H74 0.6924 0.5777 0.3048 0.7501 0.6144 0.3353 H76 0.7868 0.4640 0.2670 0.7828 0.5419 0.2827 H77 0.7774 0.9828 0.3369 0.8604 0.0332 0.3784 H78 0.2417 0.4656 0.0637 0.4079 0.3991 0.0682 H79 0.7583 0.5344 0.3533 0.9047 0.5897 0.3344 H80 0.2969 0.9572 0.0666 0.2835 0.9621 0.0799 H81 0.7209 0.5073 0.2185 0.7001 0.5362 0.2218 O84 0.6249 0.2697 0.1670 0.6043 0.2743 0.1821 O85 0.3837 0.2131 0.1861 0.3777 0.2178 0.1967 O86 0.3751 0.7303 0.2500 0.3804 0.7243 0.2313 O87 0.6163 0.7869 0.2309 0.6018 0.7801 0.2215 O88 0.1040 0.3114 0.3218 0.1054 0.3042 0.3330 O89 0.8629 0.2547 0.3409 0.8475 0.2540 0.3442 H82 0.6778 0.2926 0.1428 0.6595 0.3011 0.1643 H83 0.3349 0.1821 0.1801 0.3239 0.1872 0.1941 H84 0.3222 0.7074 0.2743 0.3139 0.7015 0.2464 H85 0.6651 0.8179 0.2369 0.6522 0.8114 0.2247 H86 0.1570 0.3343 0.2976 0.1437 0.3353 0.3164 H87 0.8140 0.2237 0.3349 0.8037 0.2206 0.3460 H89 0.5714 0.2951 0.1960 0.5462 0.2942 0.2135 H90 0.4279 0.2063 0.2260 0.4277 0.2106 0.2359 H91 0.4286 0.7049 0.2211 0.4298 0.7059 0.1960 H92 0.5721 0.7937 0.1911 0.5455 0.7879 0.1837 H93 0.0506 0.3367 0.3508 0.0839 0.3117 0.3748 H94 0.9071 0.2479 0.3808 0.7715 0.2832 0.3473 O92 0.1227 0.2784 0.1975 0.1079 0.2767 0.2065 O93 0.8777 0.2209 0.2170 0.8832 0.2193 0.2173 O94 0.8773 0.7216 0.2195 0.8728 0.7331 0.2032 O95 0.1223 0.7791 0.2001 0.1034 0.7830 0.1980 O98 0.3565 0.7632 0.3743 0.4057 0.7133 0.3612 O99 0.6015 0.8208 0.3549 0.5989 0.7986 0.3558 H97 0.0868 0.2874 0.1570 0.0656 0.2889 0.1674 H98 0.9227 0.1934 0.1887 0.9346 0.2059 0.1807 H99 0.9132 0.7126 0.2600 0.9104 0.7190 0.2424 H100 0.0773 0.8066 0.2283 0.0510 0.7960 0.2344 H103 0.3923 0.7543 0.4148 0.4690 0.6808 0.3700 H104 0.5564 0.8482 0.3831 0.6518 0.8283 0.3441 H105 0.2167 0.2592 0.1931 0.2048 0.2621 0.2012 H106 0.7863 0.2347 0.2014 0.7877 0.2317 0.2066 H107 0.7833 0.7408 0.2239 0.7726 0.7400 0.2058 H108 0.2137 0.7653 0.2157 0.1999 0.7734 0.2086 H111 0.2624 0.7825 0.3787 0.3132 0.7019 0.3638 H112 0.6929 0.8069 0.3705 0.6345 0.7845 0.3941 O100 0.1335 0.2006 0.2898 0.1197 0.1948 0.2999 O101 0.8505 0.3313 0.2457 0.8673 0.3352 0.2542 O102 0.8665 0.7994 0.1272 0.8724 0.8145 0.1134 O103 0.1495 0.6687 0.1713 0.1129 0.6676 0.1485 O105 0.3457 0.8410 0.2820 0.3521 0.8253 0.2913 O106 0.6286 0.7104 0.3261 0.6653 0.6906 0.3067 H113 0.1584 0.1706 0.2618 0.1514 0.1715 0.2652 H114 0.8350 0.3424 0.2037 0.8339 0.3397 0.2119 H115 0.8416 0.8294 0.1553 0.8194 0.8258 0.1501 H116 0.1650 0.6576 0.2133 0.1462 0.6658 0.1911 H119 0.3207 0.8711 0.3101 0.3753 0.8527 0.3182 H120 0.6441 0.6992 0.3681 0.7546 0.7007 0.3166 H121 0.6644 0.1458 0.1767 0.6499 0.1506 0.1862 H122 0.3522 0.3211 0.1175 0.3218 0.3162 0.1343 H123 0.3356 0.8542 0.2404 0.3422 0.8420 0.2500 H124 0.6478 0.6789 0.2996 0.6820 0.6718 0.2665 H125 0.1435 0.1875 0.3315 0.2024 0.2026 0.3195 H126 0.8313 0.3628 0.2723 0.7981 0.3584 0.2780 Mg7 0.5000 0.0000 0.2085 0.4916 0.0027 0.2202 Mg9 0.9792 0.0417 0.3633 0.8984 0.0017 0.2658 Mg10 0.4870 0.7759 0.3049 0.4968 0.7560 0.2949 H128 0.7760 0.9988 0.2214 0.7331 0.0247 0.1880 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mg1 -0.0001 -0.0007 -0.0004 -0.0032 -0.0162 -0.0086 Mg2 0.0004 -0.0001 0.0001 0.0040 -0.0014 0.0017 S1 0.0012 -0.0007 -0.0001 0.0090 -0.0182 -0.0020 S2 0.0013 -0.0001 -0.0007 0.0125 -0.0033 -0.0167 O2 -0.0001 -0.0002 0.0002 -0.0016 -0.0053 0.0041 O3 -0.0002 0.0003 -0.0001 -0.0009 0.0081 -0.0012 O4 -0.0002 0.0001 0.0001 -0.0013 0.0031 0.0032 O5 0.0022 -0.0006 0.0004 0.0189 -0.0161 0.0092 O8 -0.0004 0.0001 -0.0002 -0.0036 0.0021 -0.0052 O9 0.0011 0.0010 0.0002 0.0142 0.0241 0.0053 O11 -0.0002 -0.0001 0.0000 -0.0024 -0.0027 0.0003 O12 -0.0020 -0.0002 -0.0005 -0.0201 -0.0044 -0.0103 O15 0.0009 -0.0003 -0.0007 0.0080 -0.0067 -0.0152 O16 -0.0008 -0.0002 -0.0004 -0.0090 -0.0058 -0.0099 H2 0.0007 0.0000 0.0004 0.0074 0.0006 0.0094 H4 -0.0004 0.0002 0.0001 -0.0028 0.0060 0.0013 H5 -0.0000 0.0000 0.0001 0.0000 0.0007 0.0019 H7 0.0002 0.0003 0.0002 0.0035 0.0082 0.0050 O17 0.0002 0.0000 -0.0003 0.0020 0.0007 -0.0075 O19 0.0013 0.0006 0.0001 0.0156 0.0155 0.0016 H8 -0.0002 0.0000 0.0002 -0.0017 0.0005 0.0040 H10 -0.0004 -0.0008 -0.0005 -0.0065 -0.0192 -0.0102 H11 -0.0001 0.0002 -0.0001 -0.0006 0.0053 -0.0013 H13 0.0007 -0.0003 -0.0001 0.0054 -0.0085 -0.0015 O21 0.0001 -0.0004 -0.0003 -0.0007 -0.0089 -0.0078 O23 0.0019 -0.0001 0.0016 0.0183 -0.0018 0.0364 H14 -0.0001 0.0003 -0.0002 -0.0002 0.0073 -0.0040 H16 -0.0012 -0.0005 -0.0015 -0.0139 -0.0116 -0.0330 H17 -0.0011 -0.0000 -0.0005 -0.0110 -0.0008 -0.0112 H19 0.0009 -0.0001 -0.0000 0.0087 -0.0016 -0.0007 H20 0.0001 0.0004 -0.0007 0.0029 0.0096 -0.0148 O26 -0.0015 0.0005 -0.0005 -0.0126 0.0127 -0.0115 O27 0.0000 -0.0002 0.0001 -0.0005 -0.0040 0.0015 H22 -0.0006 -0.0000 -0.0000 -0.0061 -0.0007 -0.0009 H23 0.0007 0.0000 0.0002 0.0065 0.0001 0.0048 H26 0.0003 -0.0001 0.0002 0.0022 -0.0035 0.0044 H27 0.0007 -0.0002 -0.0000 0.0061 -0.0062 -0.0011 O28 0.0007 -0.0001 -0.0003 0.0060 -0.0032 -0.0058 O29 -0.0006 -0.0001 -0.0007 -0.0067 -0.0033 -0.0162 H28 -0.0008 0.0001 0.0001 -0.0079 0.0021 0.0030 H29 0.0003 0.0001 0.0003 0.0036 0.0019 0.0067 H32 -0.0001 -0.0001 0.0000 -0.0020 -0.0031 0.0009 H33 -0.0001 -0.0000 -0.0001 -0.0013 -0.0011 -0.0013 O32 0.0008 -0.0011 0.0005 0.0037 -0.0279 0.0109 O33 0.0011 -0.0004 -0.0007 0.0090 -0.0112 -0.0164 H36 0.0009 0.0003 0.0002 0.0096 0.0070 0.0048 H37 0.0002 0.0000 -0.0001 0.0018 0.0012 -0.0012 H41 -0.0008 -0.0004 -0.0000 -0.0093 -0.0099 -0.0010 H42 -0.0004 -0.0004 0.0000 -0.0050 -0.0088 0.0008 Mg3 -0.0005 0.0000 -0.0007 -0.0049 0.0009 -0.0155 Mg5 -0.0002 -0.0002 -0.0001 -0.0027 -0.0044 -0.0026 Mg6 0.0003 0.0001 -0.0002 0.0030 0.0013 -0.0045 S4 -0.0005 -0.0003 -0.0002 -0.0060 -0.0077 -0.0051 S5 -0.0011 -0.0012 -0.0010 -0.0157 -0.0296 -0.0222 S6 0.0006 -0.0000 -0.0007 0.0054 -0.0011 -0.0163 S7 0.0007 0.0010 0.0002 0.0106 0.0247 0.0045 S9 -0.0020 -0.0005 0.0001 -0.0214 -0.0116 0.0017 S10 -0.0011 -0.0004 0.0007 -0.0128 -0.0097 0.0163 O35 0.0001 0.0002 -0.0000 0.0020 0.0053 -0.0010 O36 -0.0027 0.0007 0.0015 -0.0241 0.0163 0.0338 O37 0.0003 0.0004 -0.0003 0.0048 0.0097 -0.0071 O38 0.0001 0.0001 0.0001 0.0013 0.0036 0.0015 O39 0.0002 -0.0000 0.0004 0.0015 -0.0005 0.0084 O40 0.0004 0.0006 0.0001 0.0065 0.0148 0.0020 O42 -0.0008 0.0005 -0.0005 -0.0062 0.0132 -0.0112 O43 0.0004 -0.0002 -0.0001 0.0037 -0.0049 -0.0011 O44 -0.0013 0.0011 -0.0005 -0.0085 0.0266 -0.0108 O45 0.0014 0.0001 -0.0003 0.0140 0.0019 -0.0066 O47 0.0014 -0.0002 -0.0000 0.0133 -0.0041 -0.0005 O48 -0.0010 0.0005 -0.0003 -0.0074 0.0134 -0.0065 O49 0.0006 -0.0001 0.0002 0.0049 -0.0037 0.0046 O50 -0.0008 -0.0003 0.0009 -0.0086 -0.0075 0.0211 O51 0.0007 -0.0004 -0.0004 0.0053 -0.0088 -0.0095 O52 -0.0010 -0.0003 0.0004 -0.0106 -0.0073 0.0089 O54 -0.0007 -0.0000 0.0002 -0.0071 -0.0006 0.0039 O55 0.0006 -0.0001 -0.0004 0.0052 -0.0018 -0.0085 O56 -0.0009 0.0002 -0.0002 -0.0079 0.0038 -0.0055 O57 0.0023 0.0005 0.0005 0.0251 0.0120 0.0104 O58 -0.0008 -0.0002 0.0008 -0.0087 -0.0055 0.0182 O59 0.0005 -0.0001 0.0000 0.0044 -0.0018 0.0009 O62 -0.0002 0.0001 0.0004 -0.0013 0.0028 0.0098 O63 0.0005 -0.0000 0.0002 0.0048 -0.0005 0.0039 O64 -0.0001 0.0004 0.0004 0.0005 0.0094 0.0082 O65 -0.0004 -0.0008 0.0008 -0.0067 -0.0204 0.0184 O66 -0.0017 0.0005 -0.0004 -0.0144 0.0129 -0.0086 O67 0.0001 -0.0001 0.0004 0.0009 -0.0024 0.0080 O68 -0.0004 0.0006 -0.0004 -0.0017 0.0138 -0.0091 O69 0.0006 0.0000 -0.0001 0.0059 0.0001 -0.0019 H43 0.0003 -0.0000 0.0002 0.0025 -0.0005 0.0050 H44 0.0001 0.0003 0.0005 0.0020 0.0077 0.0109 H45 0.0012 -0.0003 0.0003 0.0112 -0.0075 0.0067 H46 -0.0003 -0.0002 -0.0002 -0.0035 -0.0040 -0.0040 H48 0.0004 -0.0006 0.0000 0.0020 -0.0149 0.0006 H49 -0.0005 -0.0001 0.0002 -0.0056 -0.0023 0.0049 H50 -0.0007 -0.0001 -0.0002 -0.0075 -0.0022 -0.0042 H51 -0.0006 0.0004 -0.0001 -0.0046 0.0101 -0.0020 H52 0.0003 0.0001 0.0001 0.0031 0.0020 0.0011 H53 0.0001 0.0002 -0.0002 0.0019 0.0056 -0.0042 H54 0.0000 0.0003 0.0001 0.0013 0.0079 0.0031 H55 -0.0003 -0.0000 0.0002 -0.0034 -0.0007 0.0034 O70 0.0013 -0.0003 0.0002 0.0119 -0.0085 0.0044 O71 0.0003 0.0001 0.0005 0.0038 0.0033 0.0112 O72 -0.0007 0.0000 -0.0011 -0.0069 0.0000 -0.0240 O73 -0.0000 -0.0005 -0.0003 -0.0018 -0.0116 -0.0076 O74 0.0003 -0.0005 -0.0006 0.0007 -0.0125 -0.0139 O75 -0.0007 0.0001 -0.0006 -0.0063 0.0034 -0.0130 H57 -0.0005 0.0002 0.0001 -0.0042 0.0051 0.0028 H58 0.0006 0.0003 -0.0001 0.0067 0.0071 -0.0032 H59 0.0005 -0.0000 0.0003 0.0044 -0.0012 0.0065 H60 -0.0002 -0.0000 -0.0001 -0.0025 -0.0004 -0.0019 H62 -0.0007 0.0006 0.0011 -0.0047 0.0147 0.0239 H63 -0.0001 -0.0001 0.0001 -0.0012 -0.0024 0.0027 H64 -0.0001 -0.0001 -0.0000 -0.0011 -0.0018 -0.0001 H65 0.0001 0.0001 -0.0005 0.0011 0.0021 -0.0101 H66 -0.0003 0.0001 0.0001 -0.0028 0.0033 0.0012 H67 -0.0004 0.0003 0.0000 -0.0026 0.0083 0.0005 H68 -0.0010 -0.0002 -0.0001 -0.0106 -0.0042 -0.0018 H69 0.0001 -0.0002 0.0002 0.0001 -0.0054 0.0052 O77 0.0006 0.0007 -0.0004 0.0087 0.0167 -0.0097 O78 0.0011 -0.0020 -0.0001 0.0032 -0.0510 -0.0026 maximum gradient = 0.0511 O79 0.0008 -0.0007 0.0007 0.0051 -0.0165 0.0152 O80 -0.0003 0.0002 0.0005 -0.0018 0.0047 0.0110 O82 0.0018 -0.0001 0.0002 0.0170 -0.0026 0.0035 O83 -0.0002 0.0000 0.0007 -0.0018 0.0005 0.0154 H71 0.0003 -0.0003 0.0000 0.0019 -0.0081 0.0007 H72 0.0010 0.0010 -0.0007 0.0137 0.0258 -0.0167 H73 -0.0001 0.0003 0.0001 -0.0001 0.0080 0.0014 H74 -0.0003 -0.0001 0.0001 -0.0035 -0.0018 0.0016 H76 0.0002 -0.0000 0.0002 0.0018 -0.0008 0.0041 H77 -0.0004 -0.0000 -0.0003 -0.0039 -0.0011 -0.0073 H78 -0.0009 0.0012 0.0012 -0.0041 0.0302 0.0272 H79 0.0007 0.0000 -0.0003 0.0074 0.0002 -0.0062 H80 -0.0002 0.0001 0.0001 -0.0013 0.0030 0.0025 H81 -0.0009 0.0001 -0.0001 -0.0089 0.0016 -0.0031 O84 -0.0008 -0.0000 0.0006 -0.0080 -0.0005 0.0130 O85 -0.0009 -0.0002 0.0002 -0.0093 -0.0049 0.0042 O86 -0.0000 0.0001 -0.0001 0.0002 0.0033 -0.0022 O87 -0.0019 -0.0004 -0.0006 -0.0201 -0.0107 -0.0123 O88 -0.0002 0.0000 -0.0001 -0.0013 0.0012 -0.0032 O89 -0.0007 -0.0001 0.0001 -0.0078 -0.0034 0.0031 H82 -0.0007 0.0002 0.0000 -0.0057 0.0061 0.0010 H83 0.0007 0.0002 0.0000 0.0072 0.0047 0.0003 H84 -0.0004 -0.0002 0.0000 -0.0047 -0.0040 0.0007 H85 0.0013 0.0007 0.0001 0.0152 0.0177 0.0030 H86 0.0002 -0.0001 -0.0002 0.0018 -0.0021 -0.0037 H87 0.0000 0.0004 0.0000 0.0022 0.0112 0.0001 H89 -0.0001 -0.0002 0.0002 -0.0017 -0.0060 0.0041 H90 0.0003 -0.0001 0.0002 0.0024 -0.0029 0.0036 H91 -0.0001 0.0000 -0.0002 -0.0009 0.0002 -0.0047 H92 0.0008 -0.0000 0.0002 0.0073 -0.0012 0.0041 H93 -0.0004 -0.0002 0.0004 -0.0048 -0.0045 0.0078 H94 0.0006 -0.0003 0.0000 0.0044 -0.0069 0.0006 O92 0.0007 -0.0001 -0.0011 0.0069 -0.0031 -0.0237 O93 -0.0002 0.0002 0.0003 -0.0015 0.0043 0.0066 O94 0.0001 0.0001 -0.0004 0.0009 0.0014 -0.0082 O95 -0.0012 -0.0001 -0.0008 -0.0128 -0.0029 -0.0182 O98 -0.0002 -0.0000 -0.0001 -0.0022 -0.0001 -0.0025 O99 0.0008 0.0005 -0.0006 0.0098 0.0131 -0.0131 H97 0.0005 -0.0003 0.0008 0.0040 -0.0068 0.0187 H98 0.0004 0.0000 -0.0003 0.0042 0.0008 -0.0073 H99 -0.0005 0.0002 0.0001 -0.0038 0.0057 0.0024 H100 0.0002 -0.0001 0.0008 0.0018 -0.0024 0.0176 H103 -0.0001 0.0001 -0.0000 -0.0002 0.0037 -0.0005 H104 -0.0007 -0.0004 0.0000 -0.0086 -0.0108 0.0002 H105 -0.0012 0.0001 -0.0000 -0.0114 0.0035 -0.0006 H106 0.0002 -0.0002 -0.0000 0.0014 -0.0038 -0.0011 H107 0.0004 -0.0000 0.0002 0.0034 -0.0010 0.0053 H108 0.0019 -0.0004 0.0004 0.0170 -0.0103 0.0090 H111 0.0008 -0.0000 0.0003 0.0081 -0.0004 0.0063 H112 -0.0002 0.0001 0.0001 -0.0010 0.0035 0.0030 O100 0.0005 0.0005 0.0000 0.0066 0.0118 0.0007 O101 -0.0001 -0.0005 -0.0004 -0.0028 -0.0120 -0.0092 O102 0.0008 0.0009 -0.0004 0.0112 0.0216 -0.0086 O103 0.0003 0.0008 -0.0004 0.0057 0.0204 -0.0093 O105 0.0002 0.0003 -0.0005 0.0027 0.0072 -0.0118 O106 0.0005 -0.0003 0.0002 0.0039 -0.0081 0.0044 H113 -0.0003 -0.0002 0.0000 -0.0042 -0.0051 0.0001 H114 0.0000 -0.0001 0.0001 -0.0003 -0.0021 0.0029 H115 -0.0003 0.0002 -0.0001 -0.0020 0.0046 -0.0013 H116 -0.0001 -0.0001 -0.0000 -0.0019 -0.0035 -0.0010 H119 -0.0004 -0.0003 -0.0002 -0.0050 -0.0082 -0.0055 H120 -0.0001 -0.0000 0.0000 -0.0015 -0.0006 0.0006 H121 -0.0009 0.0002 -0.0004 -0.0079 0.0055 -0.0089 H122 -0.0010 0.0004 0.0009 -0.0085 0.0090 0.0206 H123 -0.0001 -0.0003 0.0005 -0.0026 -0.0075 0.0108 H124 0.0003 0.0002 -0.0002 0.0035 0.0057 -0.0046 H125 -0.0006 0.0001 0.0002 -0.0055 0.0015 0.0047 H126 0.0001 0.0003 0.0004 0.0018 0.0064 0.0096 Mg7 0.0005 -0.0003 -0.0002 0.0035 -0.0070 -0.0049 Mg9 -0.0002 0.0004 0.0001 -0.0005 0.0099 0.0027 Mg10 0.0008 -0.0002 0.0003 0.0076 -0.0044 0.0076 H128 -0.0007 0.0000 0.0005 -0.0072 0.0002 0.0105 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mg1 0.266 0.400 0.255 0.920 Mg2 0.268 0.414 0.270 0.952 S1 1.053 1.900 0.804 3.757 S2 1.053 1.895 0.797 3.745 O2 1.266 2.901 0.016 4.182 O3 1.270 2.888 0.016 4.174 O4 1.276 2.886 0.019 4.180 O5 1.268 2.895 0.017 4.180 O8 1.267 2.909 0.016 4.192 O9 1.268 2.892 0.016 4.175 O11 1.265 2.891 0.014 4.170 O12 1.271 2.891 0.017 4.179 O15 1.233 2.981 0.011 4.226 O16 1.230 2.991 0.011 4.232 H2 0.139 0.006 0.000 0.146 H4 0.144 0.006 0.000 0.150 H5 0.149 0.006 0.000 0.156 H7 0.151 0.006 0.000 0.158 O17 1.240 2.962 0.012 4.215 O19 1.238 2.972 0.012 4.222 H8 0.156 0.006 0.000 0.163 H10 0.138 0.006 0.000 0.144 H11 0.139 0.006 0.000 0.145 H13 0.157 0.006 0.000 0.163 O21 1.244 2.952 0.014 4.209 O23 1.239 2.970 0.012 4.221 H14 0.155 0.006 0.000 0.161 H16 0.136 0.006 0.000 0.142 H17 0.140 0.006 0.000 0.147 H19 0.140 0.006 0.000 0.146 H20 0.151 0.006 0.000 0.158 O26 1.235 2.975 0.013 4.223 O27 1.235 2.978 0.012 4.225 H22 0.145 0.006 0.000 0.152 H23 0.141 0.006 0.000 0.147 H26 0.156 0.006 0.000 0.162 H27 0.157 0.006 0.000 0.163 O28 1.234 2.974 0.012 4.220 O29 1.232 2.982 0.012 4.226 H28 0.136 0.006 0.000 0.142 H29 0.157 0.006 0.000 0.164 H32 0.156 0.006 0.000 0.163 H33 0.139 0.006 0.000 0.145 O32 1.237 2.974 0.012 4.223 O33 1.238 2.974 0.013 4.224 H36 0.154 0.006 0.000 0.160 H37 0.155 0.006 0.000 0.161 H41 0.148 0.006 0.000 0.154 H42 0.153 0.006 0.000 0.159 Mg3 0.289 0.423 0.269 0.980 Mg5 0.278 0.412 0.261 0.951 Mg6 0.267 0.407 0.263 0.937 S4 1.053 1.897 0.799 3.748 S5 1.052 1.901 0.809 3.762 S6 1.052 1.896 0.799 3.748 S7 1.053 1.903 0.806 3.762 S9 1.050 1.902 0.815 3.767 S10 1.052 1.892 0.797 3.740 O35 1.262 2.901 0.013 4.177 O36 1.261 2.897 0.012 4.170 O37 1.264 2.902 0.014 4.179 O38 1.260 2.905 0.013 4.179 O39 1.270 2.898 0.018 4.186 O40 1.268 2.892 0.016 4.177 O42 1.269 2.894 0.017 4.180 O43 1.270 2.889 0.017 4.176 O44 1.272 2.893 0.018 4.182 O45 1.273 2.891 0.018 4.182 O47 1.274 2.891 0.019 4.184 O48 1.267 2.897 0.016 4.180 O49 1.267 2.890 0.015 4.172 O50 1.262 2.931 0.015 4.207 O51 1.268 2.893 0.016 4.176 O52 1.264 2.900 0.014 4.178 O54 1.254 2.944 0.014 4.212 O55 1.263 2.892 0.014 4.169 O56 1.261 2.901 0.013 4.174 O57 1.265 2.902 0.014 4.181 O58 1.261 2.900 0.013 4.175 O59 1.264 2.909 0.015 4.188 O62 1.265 2.897 0.015 4.177 O63 1.274 2.886 0.018 4.178 O64 1.231 2.991 0.011 4.233 O65 1.235 2.982 0.011 4.228 O66 1.233 2.985 0.011 4.229 O67 1.245 2.952 0.014 4.210 O68 1.231 2.987 0.011 4.229 O69 1.238 2.970 0.013 4.220 H43 0.146 0.006 0.000 0.153 H44 0.139 0.006 0.000 0.145 H45 0.145 0.006 0.000 0.151 H46 0.147 0.006 0.000 0.154 H48 0.142 0.006 0.000 0.148 H49 0.142 0.006 0.000 0.148 H50 0.142 0.006 0.000 0.149 H51 0.148 0.006 0.000 0.154 H52 0.139 0.006 0.000 0.146 H53 0.150 0.006 0.000 0.157 H54 0.148 0.006 0.000 0.154 H55 0.156 0.006 0.000 0.162 O70 1.236 2.983 0.012 4.231 O71 1.228 2.996 0.010 4.234 O72 1.244 2.954 0.013 4.211 O73 1.237 2.974 0.012 4.223 O74 1.240 2.959 0.013 4.212 O75 1.235 2.977 0.012 4.224 H57 0.145 0.006 0.000 0.152 H58 0.137 0.006 0.000 0.143 H59 0.156 0.006 0.000 0.162 H60 0.144 0.006 0.000 0.150 H62 0.157 0.006 0.000 0.163 H63 0.157 0.006 0.000 0.163 H64 0.147 0.006 0.000 0.153 H65 0.148 0.006 0.000 0.155 H66 0.141 0.006 0.000 0.148 H67 0.141 0.006 0.000 0.148 H68 0.145 0.006 0.000 0.152 H69 0.139 0.006 0.000 0.146 O77 1.239 2.974 0.012 4.225 O78 1.234 2.982 0.012 4.229 O79 1.238 2.971 0.011 4.220 O80 1.242 2.953 0.014 4.209 O82 1.236 2.977 0.011 4.224 O83 1.236 2.971 0.012 4.220 H71 0.137 0.006 0.000 0.144 H72 0.143 0.006 0.000 0.149 H73 0.139 0.006 0.000 0.146 H74 0.154 0.006 0.000 0.161 H76 0.138 0.006 0.000 0.144 H77 0.157 0.006 0.000 0.163 H78 0.155 0.006 0.000 0.161 H79 0.147 0.006 0.000 0.153 H80 0.148 0.006 0.000 0.154 H81 0.148 0.006 0.000 0.155 O84 1.234 2.977 0.011 4.222 O85 1.236 2.977 0.011 4.224 O86 1.234 2.983 0.011 4.228 O87 1.235 2.981 0.011 4.227 O88 1.235 2.978 0.012 4.225 O89 1.236 2.973 0.012 4.222 H82 0.139 0.006 0.000 0.145 H83 0.143 0.006 0.000 0.149 H84 0.144 0.006 0.000 0.151 H85 0.144 0.006 0.000 0.151 H86 0.143 0.006 0.000 0.149 H87 0.139 0.006 0.000 0.145 H89 0.146 0.006 0.000 0.152 H90 0.141 0.006 0.000 0.147 H91 0.141 0.006 0.000 0.148 H92 0.138 0.006 0.000 0.145 H93 0.158 0.006 0.000 0.165 H94 0.158 0.006 0.000 0.164 O92 1.230 2.999 0.011 4.240 O93 1.233 2.983 0.012 4.229 O94 1.230 3.001 0.011 4.242 O95 1.234 2.982 0.012 4.228 O98 1.235 2.973 0.012 4.220 O99 1.233 2.980 0.012 4.225 H97 0.143 0.006 0.000 0.150 H98 0.145 0.006 0.000 0.151 H99 0.144 0.006 0.000 0.151 H100 0.145 0.006 0.000 0.151 H103 0.157 0.006 0.000 0.163 H104 0.137 0.006 0.000 0.144 H105 0.150 0.006 0.000 0.157 H106 0.152 0.006 0.000 0.158 H107 0.149 0.006 0.000 0.156 H108 0.152 0.006 0.000 0.159 H111 0.141 0.006 0.000 0.147 H112 0.158 0.006 0.000 0.164 O100 1.238 2.973 0.013 4.224 O101 1.233 2.988 0.012 4.233 O102 1.238 2.973 0.013 4.224 O103 1.237 2.974 0.013 4.224 O105 1.238 2.970 0.012 4.221 O106 1.238 2.966 0.012 4.216 H113 0.146 0.006 0.000 0.152 H114 0.143 0.006 0.000 0.150 H115 0.148 0.006 0.000 0.155 H116 0.143 0.006 0.000 0.150 H119 0.157 0.006 0.000 0.164 H120 0.151 0.006 0.000 0.157 H121 0.140 0.006 0.000 0.147 H122 0.144 0.006 0.000 0.150 H123 0.139 0.006 0.000 0.145 H124 0.139 0.006 0.000 0.145 H125 0.155 0.006 0.000 0.162 H126 0.149 0.006 0.000 0.156 Mg7 0.269 0.403 0.254 0.926 Mg9 0.263 0.395 0.254 0.913 Mg10 0.261 0.389 0.246 0.896 H128 0.150 0.006 0.000 0.156 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.266 eV. The valence band (#320) maximum is located near (0.50 0.00 0.00), at -0.303 eV with respect to the Fermi level. The conduction band (#321) minimum is located near (0.00 0.00 0.00), at 3.963 eV with respect to the Fermi level. The center of the gap is located at 1.829749 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 10 May 2023 at 03:52:57 CST after 739620 s (205:27:00) Entire job completed on Wed 10 May 2023 at 03:52:57 CST after 739620 s (205:27:00) and running 1 tasks.