[Mon Feb 27 07:09:39 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, unit cell shape, unit cell volume) 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 'normal' precision and a user-defined planewave cutoff energy of 750.000 eV. The electronic iterations convergence is 1.00E-03 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 2x2x2 mesh. This corresponds to actual k-spacings of 0.252 x 0.388 x 0.332 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: Convergence criterion for ionic relaxations is 0.08 eV/Ang Number of steps is 600 ========================================== Using version 4.0 GGA-PBE / PAW potentials: K sv PAW_PBE K_sv 06Sep2000 Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 Cl PAW_PBE Cl 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 6 symmetry-unique k-points The plane wave cutoff is 750.00 eV VASP energy: -689.700770 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.367140 eV Van der Waals: -12.333630 eV Initial VASP energy: -686.267980 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.432790 eV gained after 144 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.850385 -689.700770 eV = -33272.996 -66545.992 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.279683 19.953883 1.4 b 12.737192 0.041376 12.778568 0.3 c 9.491400 0.157296 9.648696 1.7 alpha 93.767046 1.346410 95.113456 1.4 beta 94.880000 1.674965 96.554965 1.8 gamma 39.437940 -0.767770 38.670170 -1.9 Volume 1505.438919 21.761593 1527.200512 1.4 Density: 2.126 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: 36.000 MPa = 360.000 bar XX YY ZZ YZ XZ XY Stress: 76.378 -166.937 -17.920 -0.000 -66.794 -0.000 MPa = 0.764 -1.669 -0.179 -0.000 -0.668 -0.000 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 ----- -------- -------- -------- -------- -------- -------- K1 0.6915 0.0000 0.4194 0.6952 0.0000 0.4233 K2 0.3085 0.0000 0.5806 0.3048 0.0000 0.5767 K3 0.1927 0.0000 0.9394 0.1888 0.0000 0.9222 K4 0.8073 0.0000 0.0606 0.8112 0.0000 0.0778 K5 0.8883 0.6127 0.8477 0.8895 0.6131 0.8417 K6 0.4991 0.6127 0.1523 0.4973 0.6131 0.1583 K7 0.1117 0.3873 0.1523 0.1105 0.3869 0.1583 K8 0.5009 0.3873 0.8477 0.5027 0.3869 0.8417 Mg1 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000 Mg2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Mg3 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000 Mg4 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 Mg5 0.7516 0.4970 0.2482 0.7519 0.5000 0.2491 Mg6 0.7514 0.4970 0.7518 0.7481 0.5000 0.7509 Mg7 0.2484 0.5030 0.7518 0.2481 0.5000 0.7509 Mg8 0.2486 0.5030 0.2482 0.2519 0.5000 0.2491 S1 0.7659 0.6625 0.5170 0.7683 0.6567 0.5180 S2 0.5716 0.6625 0.4830 0.5750 0.6567 0.4820 S3 0.2341 0.3375 0.4830 0.2317 0.3433 0.4820 S4 0.4284 0.3375 0.5170 0.4250 0.3433 0.5180 S5 0.7340 0.3350 0.9865 0.7312 0.3436 0.9901 S6 0.9310 0.3350 0.0135 0.9252 0.3436 0.0099 S7 0.2660 0.6650 0.0135 0.2688 0.6564 0.0099 S8 0.0690 0.6650 0.9865 0.0748 0.6564 0.9901 Cl1 0.2124 0.0000 0.2735 0.2112 0.0000 0.2655 Cl2 0.7876 0.0000 0.7265 0.7888 0.0000 0.7345 Cl3 0.1397 0.0000 0.6230 0.1388 0.0000 0.5955 Cl4 0.8603 0.0000 0.3770 0.8612 0.0000 0.4045 Cl5 0.7892 0.7796 0.1356 0.7965 0.7759 0.1353 Cl6 0.4312 0.7796 0.8644 0.4276 0.7759 0.8647 Cl7 0.2108 0.2204 0.8644 0.2035 0.2241 0.8647 Cl8 0.5688 0.2204 0.1356 0.5724 0.2241 0.1353 O1 0.8387 0.4653 0.9154 0.8285 0.4830 0.9177 O2 0.6959 0.4653 0.0846 0.6885 0.4830 0.0823 O3 0.1613 0.5347 0.0846 0.1715 0.5170 0.0823 O4 0.3041 0.5347 0.9154 0.3115 0.5170 0.9177 O5 0.8028 0.5369 0.4142 0.8128 0.5190 0.4230 O6 0.6603 0.5369 0.5858 0.6682 0.5190 0.5770 O7 0.1972 0.4631 0.5858 0.1872 0.4810 0.5770 O8 0.3397 0.4631 0.4142 0.3318 0.4810 0.4230 O9 0.7630 0.6243 0.6575 0.7579 0.6311 0.6563 O10 0.6127 0.6243 0.3425 0.6111 0.6311 0.3437 O11 0.2370 0.3757 0.3425 0.2421 0.3689 0.3437 O12 0.3873 0.3757 0.6575 0.3889 0.3689 0.6563 O13 0.6594 0.8282 0.4714 0.6606 0.8214 0.4564 O14 0.5124 0.8282 0.5286 0.5179 0.8214 0.5436 O15 0.3406 0.1718 0.5286 0.3394 0.1786 0.5436 O16 0.4876 0.1718 0.4714 0.4821 0.1786 0.4564 O17 0.9853 0.1727 0.9631 0.9767 0.1813 0.9486 O18 0.8420 0.1727 0.0369 0.8420 0.1813 0.0514 O19 0.0147 0.8273 0.0369 0.0233 0.8187 0.0514 O20 0.1580 0.8273 0.9631 0.1580 0.8187 0.9486 O21 0.8922 0.3686 0.1564 0.8923 0.3691 0.1525 O22 0.7392 0.3686 0.8436 0.7386 0.3691 0.8475 O23 0.1078 0.6314 0.8436 0.1077 0.6309 0.8475 O24 0.2608 0.6314 0.1564 0.2614 0.6309 0.1525 O25 0.8400 0.6652 0.5262 0.8387 0.6662 0.5324 O26 0.4948 0.6652 0.4738 0.4951 0.6662 0.4676 O27 0.1600 0.3348 0.4738 0.1613 0.3338 0.4676 O28 0.5052 0.3348 0.5262 0.5049 0.3338 0.5324 O29 0.0064 0.3332 0.0178 0.0038 0.3340 0.0141 O30 0.6604 0.3332 0.9822 0.6622 0.3340 0.9859 O31 0.9936 0.6668 0.9822 0.9962 0.6660 0.9859 O32 0.3396 0.6668 0.0178 0.3378 0.6660 0.0141 O33 0.0401 0.0000 0.2191 0.0522 0.0000 0.1989 O34 0.9599 0.0000 0.7809 0.9478 0.0000 0.8011 O35 0.5210 0.0000 0.7200 0.5362 0.0000 0.7057 O36 0.4790 0.0000 0.2800 0.4638 0.0000 0.2943 O37 0.0386 0.3478 0.6519 0.0434 0.3395 0.6408 O38 0.6135 0.3478 0.3481 0.6170 0.3395 0.3592 O39 0.9614 0.6522 0.3481 0.9566 0.6605 0.3592 O40 0.3865 0.6522 0.6519 0.3830 0.6605 0.6408 O41 0.6673 0.7169 0.1466 0.6714 0.7281 0.1800 O42 0.6157 0.7169 0.8534 0.6004 0.7281 0.8200 O43 0.3327 0.2831 0.8534 0.3286 0.2719 0.8200 O44 0.3843 0.2831 0.1466 0.3996 0.2719 0.1800 O45 0.8843 0.2710 0.6484 0.8907 0.2671 0.6757 O46 0.8447 0.2710 0.3516 0.8422 0.2671 0.3243 O47 0.1157 0.7290 0.3516 0.1093 0.7329 0.3243 O48 0.1553 0.7290 0.6484 0.1578 0.7329 0.6757 O49 0.0107 0.3720 0.3425 0.0097 0.3744 0.3366 O50 0.6174 0.3720 0.6575 0.6160 0.3744 0.6634 O51 0.9893 0.6280 0.6575 0.9903 0.6256 0.6634 O52 0.3826 0.6280 0.3425 0.3840 0.6256 0.3366 O53 0.6469 0.0000 0.8420 0.6554 0.0000 0.8472 O54 0.3531 0.0000 0.1580 0.3446 0.0000 0.1528 H1 0.0910 0.0000 0.2310 0.1019 0.0000 0.2124 H2 0.9090 0.0000 0.7690 0.8981 0.0000 0.7876 H3 0.0140 0.0000 0.3050 0.0381 0.0000 0.2919 H4 0.9860 0.0000 0.6950 0.9619 0.0000 0.7081 H5 0.5706 0.0000 0.7530 0.5840 0.0000 0.7504 H6 0.4294 0.0000 0.2470 0.4160 0.0000 0.2496 H7 0.5000 0.0000 0.8120 0.5097 0.0000 0.7842 H8 0.5000 0.0000 0.1880 0.4903 0.0000 0.2158 H9 0.0969 0.3000 0.7240 0.0968 0.3010 0.7192 H10 0.6031 0.3000 0.2760 0.6023 0.3010 0.2808 H11 0.9031 0.7000 0.2760 0.9032 0.6990 0.2808 H12 0.3969 0.7000 0.7240 0.3977 0.6990 0.7192 H13 0.0574 0.2498 0.6340 0.0642 0.2407 0.6133 H14 0.6928 0.2498 0.3660 0.6950 0.2407 0.3867 H15 0.9426 0.7502 0.3660 0.9358 0.7593 0.3867 H16 0.3072 0.7502 0.6340 0.3050 0.7593 0.6133 H17 0.7108 0.7300 0.1400 0.7167 0.7208 0.1339 H18 0.5592 0.7300 0.8600 0.5625 0.7208 0.8661 H19 0.2892 0.2700 0.8600 0.2833 0.2792 0.8661 H20 0.4408 0.2700 0.1400 0.4375 0.2792 0.1339 H21 0.6001 0.8078 0.1980 0.6598 0.7820 0.2704 H22 0.5921 0.8078 0.8020 0.5582 0.7820 0.7296 H23 0.3999 0.1922 0.8020 0.3402 0.2180 0.7296 H24 0.4079 0.1922 0.1980 0.4418 0.2180 0.2704 H25 0.9578 0.2136 0.6510 0.9304 0.2481 0.6045 H26 0.8286 0.2136 0.3490 0.8215 0.2481 0.3955 H27 0.0422 0.7864 0.3490 0.0696 0.7519 0.3955 H28 0.1714 0.7864 0.6510 0.1785 0.7519 0.6045 H29 0.8977 0.1878 0.6950 0.9401 0.2075 0.7608 H30 0.9145 0.1878 0.3050 0.8524 0.2075 0.2392 H31 0.1023 0.8122 0.3050 0.0599 0.7925 0.2392 H32 0.0855 0.8122 0.6950 0.1476 0.7925 0.7608 H33 0.0752 0.2508 0.3270 0.0755 0.2518 0.3261 H34 0.6740 0.2508 0.6730 0.6726 0.2518 0.6739 H35 0.9248 0.7492 0.6730 0.9245 0.7482 0.6739 H36 0.3260 0.7492 0.3270 0.3274 0.7482 0.3261 H37 0.9478 0.4100 0.2930 0.9520 0.4001 0.2870 H38 0.6422 0.4100 0.7070 0.6479 0.4001 0.7130 H39 0.0522 0.5900 0.7070 0.0480 0.5999 0.7130 H40 0.3578 0.5900 0.2930 0.3521 0.5999 0.2870 H41 0.6921 0.0000 0.8010 0.7015 0.0000 0.8180 H42 0.3079 0.0000 0.1990 0.2985 0.0000 0.1820 H43 0.6490 0.0000 0.9473 0.6592 0.0000 0.9495 H44 0.3510 0.0000 0.0527 0.3408 0.0000 0.0505 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0003 0.0000 -0.0015 0.0071 -0.0000 -0.0143 K2 -0.0003 0.0000 0.0015 -0.0071 -0.0000 0.0143 K3 0.0007 0.0000 0.0029 0.0106 -0.0000 0.0276 K4 -0.0007 0.0000 -0.0029 -0.0106 -0.0000 -0.0276 K5 -0.0015 0.0019 -0.0004 -0.0101 0.0154 -0.0035 K6 -0.0004 0.0019 0.0004 0.0101 0.0154 0.0035 K7 0.0015 -0.0019 0.0004 0.0101 -0.0154 0.0035 K8 0.0004 -0.0019 -0.0004 -0.0101 -0.0154 -0.0035 Mg1 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Mg2 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Mg3 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Mg4 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Mg5 -0.0004 0.0005 -0.0014 -0.0011 0.0042 -0.0134 Mg6 -0.0001 0.0005 0.0014 0.0011 0.0042 0.0134 Mg7 0.0004 -0.0005 0.0014 0.0011 -0.0042 0.0134 Mg8 0.0001 -0.0005 -0.0014 -0.0011 -0.0042 -0.0134 S1 -0.0006 -0.0023 -0.0003 -0.0335 -0.0187 -0.0028 S2 0.0029 -0.0023 0.0003 0.0335 -0.0187 0.0028 S3 0.0006 0.0023 0.0003 0.0335 0.0187 0.0028 S4 -0.0029 0.0023 -0.0003 -0.0335 0.0187 -0.0028 S5 0.0016 -0.0016 0.0008 0.0150 -0.0132 0.0080 S6 0.0000 -0.0016 -0.0008 -0.0150 -0.0132 -0.0080 S7 -0.0016 0.0016 -0.0008 -0.0150 0.0132 -0.0080 S8 -0.0000 0.0016 0.0008 0.0150 0.0132 0.0080 Cl1 0.0003 0.0000 0.0018 0.0039 -0.0000 0.0171 Cl2 -0.0003 0.0000 -0.0018 -0.0039 -0.0000 -0.0171 Cl3 0.0005 0.0000 0.0015 0.0080 -0.0000 0.0144 Cl4 -0.0005 0.0000 -0.0015 -0.0080 -0.0000 -0.0144 Cl5 -0.0004 -0.0011 -0.0011 -0.0186 -0.0091 -0.0107 Cl6 0.0016 -0.0011 0.0011 0.0186 -0.0091 0.0107 Cl7 0.0004 0.0011 0.0011 0.0186 0.0091 0.0107 Cl8 -0.0016 0.0011 -0.0011 -0.0186 0.0091 -0.0107 O1 0.0015 -0.0001 0.0066 0.0244 -0.0006 0.0622 O2 -0.0015 -0.0001 -0.0066 -0.0244 -0.0006 -0.0622 O3 -0.0015 0.0001 -0.0066 -0.0244 0.0006 -0.0622 O4 0.0015 0.0001 0.0066 0.0244 0.0006 0.0622 O5 0.0031 -0.0065 -0.0055 0.0019 -0.0524 -0.0517 maximum gradient = 0.0736 O6 0.0034 -0.0065 0.0055 -0.0019 -0.0524 0.0517 O7 -0.0031 0.0065 0.0055 -0.0019 0.0524 0.0517 O8 -0.0034 0.0065 -0.0055 0.0019 0.0524 -0.0517 O9 -0.0015 0.0064 0.0032 0.0305 0.0520 0.0302 O10 -0.0049 0.0064 -0.0032 -0.0305 0.0520 -0.0302 O11 0.0015 -0.0064 -0.0032 -0.0305 -0.0520 -0.0302 O12 0.0049 -0.0064 0.0032 0.0305 -0.0520 0.0302 O13 -0.0001 0.0009 0.0009 0.0053 0.0072 0.0081 O14 -0.0007 0.0009 -0.0009 -0.0053 0.0072 -0.0081 O15 0.0001 -0.0009 -0.0009 -0.0053 -0.0072 -0.0081 O16 0.0007 -0.0009 0.0009 0.0053 -0.0072 0.0081 O17 0.0019 -0.0022 -0.0002 0.0154 -0.0181 -0.0018 O18 0.0003 -0.0022 0.0002 -0.0154 -0.0181 0.0018 O19 -0.0019 0.0022 0.0002 -0.0154 0.0181 0.0018 O20 -0.0003 0.0022 -0.0002 0.0154 0.0181 -0.0018 O21 0.0003 0.0022 -0.0034 0.0301 0.0180 -0.0324 O22 -0.0025 0.0022 0.0034 -0.0301 0.0180 0.0324 O23 -0.0003 -0.0022 0.0034 -0.0301 -0.0180 0.0324 O24 0.0025 -0.0022 -0.0034 0.0301 -0.0180 -0.0324 O25 -0.0029 0.0029 0.0010 -0.0293 0.0237 0.0099 O26 -0.0000 0.0029 -0.0010 0.0293 0.0237 -0.0099 O27 0.0029 -0.0029 -0.0010 0.0293 -0.0237 -0.0099 O28 0.0000 -0.0029 0.0010 -0.0293 -0.0237 0.0099 O29 -0.0024 0.0018 0.0020 -0.0299 0.0148 0.0193 O30 0.0005 0.0018 -0.0020 0.0299 0.0148 -0.0193 O31 0.0024 -0.0018 -0.0020 0.0299 -0.0148 -0.0193 O32 -0.0005 -0.0018 0.0020 -0.0299 -0.0148 0.0193 O33 -0.0032 0.0000 0.0012 -0.0645 -0.0000 0.0118 O34 0.0032 0.0000 -0.0012 0.0645 -0.0000 -0.0118 O35 -0.0015 0.0000 0.0003 -0.0295 -0.0000 0.0030 O36 0.0015 0.0000 -0.0003 0.0295 -0.0000 -0.0030 O37 -0.0025 0.0009 -0.0038 -0.0375 0.0071 -0.0355 O38 0.0016 0.0009 0.0038 0.0375 0.0071 0.0355 O39 0.0025 -0.0009 0.0038 0.0375 -0.0071 0.0355 O40 -0.0016 -0.0009 -0.0038 -0.0375 -0.0071 -0.0355 O41 0.0012 -0.0009 -0.0000 0.0152 -0.0070 -0.0004 O42 -0.0003 -0.0009 0.0000 -0.0152 -0.0070 0.0004 O43 -0.0012 0.0009 0.0000 -0.0152 0.0070 0.0004 O44 0.0003 0.0009 -0.0000 0.0152 0.0070 -0.0004 O45 0.0004 -0.0015 -0.0006 -0.0065 -0.0119 -0.0052 O46 0.0011 -0.0015 0.0006 0.0065 -0.0119 0.0052 O47 -0.0004 0.0015 0.0006 0.0065 0.0119 0.0052 O48 -0.0011 0.0015 -0.0006 -0.0065 0.0119 -0.0052 O49 0.0007 0.0003 0.0010 0.0163 0.0024 0.0097 O50 -0.0010 0.0003 -0.0010 -0.0163 0.0024 -0.0097 O51 -0.0007 -0.0003 -0.0010 -0.0163 -0.0024 -0.0097 O52 0.0010 -0.0003 0.0010 0.0163 -0.0024 0.0097 O53 -0.0008 0.0000 -0.0002 -0.0154 -0.0000 -0.0021 O54 0.0008 0.0000 0.0002 0.0154 -0.0000 0.0021 H1 -0.0011 0.0000 0.0024 -0.0228 -0.0000 0.0226 H2 0.0011 0.0000 -0.0024 0.0228 -0.0000 -0.0226 H3 -0.0010 0.0000 0.0022 -0.0218 -0.0000 0.0204 H4 0.0010 0.0000 -0.0022 0.0218 -0.0000 -0.0204 H5 0.0000 0.0000 -0.0010 0.0012 -0.0000 -0.0093 H6 -0.0000 0.0000 0.0010 -0.0012 -0.0000 0.0093 H7 -0.0005 0.0000 -0.0028 -0.0077 -0.0000 -0.0261 H8 0.0005 0.0000 0.0028 0.0077 -0.0000 0.0261 H9 0.0021 -0.0021 0.0020 0.0188 -0.0173 0.0191 H10 0.0000 -0.0021 -0.0020 -0.0188 -0.0173 -0.0191 H11 -0.0021 0.0021 -0.0020 -0.0188 0.0173 -0.0191 H12 -0.0000 0.0021 0.0020 0.0188 0.0173 0.0191 H13 0.0003 0.0001 0.0027 0.0052 0.0010 0.0257 H14 -0.0004 0.0001 -0.0027 -0.0052 0.0010 -0.0257 H15 -0.0003 -0.0001 -0.0027 -0.0052 -0.0010 -0.0257 H16 0.0004 -0.0001 0.0027 0.0052 -0.0010 0.0257 H17 -0.0002 0.0009 0.0002 0.0036 0.0070 0.0019 H18 -0.0006 0.0009 -0.0002 -0.0036 0.0070 -0.0019 H19 0.0002 -0.0009 -0.0002 -0.0036 -0.0070 -0.0019 H20 0.0006 -0.0009 0.0002 0.0036 -0.0070 0.0019 H21 -0.0036 0.0038 -0.0010 -0.0318 0.0311 -0.0098 H22 -0.0003 0.0038 0.0010 0.0318 0.0311 0.0098 H23 0.0036 -0.0038 0.0010 0.0318 -0.0311 0.0098 H24 0.0003 -0.0038 -0.0010 -0.0318 -0.0311 -0.0098 H25 0.0010 0.0018 0.0029 0.0348 0.0144 0.0275 H26 -0.0028 0.0018 -0.0029 -0.0348 0.0144 -0.0275 H27 -0.0010 -0.0018 -0.0029 -0.0348 -0.0144 -0.0275 H28 0.0028 -0.0018 0.0029 0.0348 -0.0144 0.0275 H29 0.0003 0.0029 -0.0042 0.0385 0.0234 -0.0393 H30 -0.0032 0.0029 0.0042 -0.0385 0.0234 0.0393 H31 -0.0003 -0.0029 0.0042 -0.0385 -0.0234 0.0393 H32 0.0032 -0.0029 -0.0042 0.0385 -0.0234 -0.0393 H33 -0.0005 0.0001 0.0005 -0.0095 0.0008 0.0047 H34 0.0004 0.0001 -0.0005 0.0095 0.0008 -0.0047 H35 0.0005 -0.0001 -0.0005 0.0095 -0.0008 -0.0047 H36 -0.0004 -0.0001 0.0005 -0.0095 -0.0008 0.0047 H37 0.0005 0.0003 -0.0000 0.0116 0.0021 -0.0001 H38 -0.0007 0.0003 0.0000 -0.0116 0.0021 0.0001 H39 -0.0005 -0.0003 0.0000 -0.0116 -0.0021 0.0001 H40 0.0007 -0.0003 -0.0000 0.0116 -0.0021 -0.0001 H41 0.0001 0.0000 -0.0002 0.0013 -0.0000 -0.0018 H42 -0.0001 0.0000 0.0002 -0.0013 -0.0000 0.0018 H43 0.0001 0.0000 -0.0024 0.0030 -0.0000 -0.0226 H44 -0.0001 0.0000 0.0024 -0.0030 -0.0000 0.0226 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.031 6.011 0.210 8.252 K2 2.031 6.011 0.210 8.252 K3 2.052 6.051 0.262 8.365 K4 2.052 6.051 0.262 8.365 K5 2.037 6.033 0.242 8.312 K6 2.037 6.033 0.242 8.312 K7 2.037 6.033 0.242 8.312 K8 2.037 6.033 0.242 8.312 Mg1 0.255 0.395 0.266 0.916 Mg2 0.251 0.388 0.261 0.901 Mg3 0.263 0.406 0.268 0.937 Mg4 0.263 0.406 0.268 0.937 Mg5 0.254 0.385 0.254 0.893 Mg6 0.254 0.385 0.254 0.893 Mg7 0.254 0.385 0.254 0.893 Mg8 0.254 0.385 0.254 0.893 S1 1.048 1.903 0.826 3.777 S2 1.048 1.903 0.825 3.777 S3 1.048 1.903 0.826 3.777 S4 1.048 1.903 0.825 3.777 S5 1.049 1.900 0.818 3.767 S6 1.049 1.900 0.818 3.767 S7 1.049 1.900 0.818 3.767 S8 1.049 1.900 0.818 3.767 Cl1 1.318 2.857 0.004 4.179 Cl2 1.318 2.857 0.004 4.179 Cl3 1.318 2.845 0.002 4.165 Cl4 1.318 2.845 0.002 4.165 Cl5 1.317 2.858 0.003 4.178 Cl6 1.317 2.858 0.003 4.178 Cl7 1.317 2.858 0.003 4.178 Cl8 1.317 2.858 0.003 4.178 O1 1.261 2.929 0.015 4.205 O2 1.261 2.929 0.015 4.205 O3 1.261 2.929 0.015 4.205 O4 1.261 2.929 0.015 4.205 O5 1.263 2.927 0.016 4.206 O6 1.263 2.927 0.016 4.206 O7 1.263 2.927 0.016 4.206 O8 1.263 2.927 0.016 4.206 O9 1.262 2.925 0.016 4.203 O10 1.262 2.925 0.016 4.203 O11 1.262 2.925 0.016 4.203 O12 1.262 2.925 0.016 4.203 O13 1.258 2.924 0.014 4.196 O14 1.258 2.924 0.014 4.196 O15 1.258 2.924 0.014 4.196 O16 1.258 2.924 0.014 4.196 O17 1.256 2.923 0.013 4.193 O18 1.256 2.923 0.013 4.193 O19 1.256 2.923 0.013 4.193 O20 1.256 2.923 0.013 4.193 O21 1.260 2.920 0.015 4.195 O22 1.260 2.920 0.015 4.195 O23 1.260 2.920 0.015 4.195 O24 1.260 2.920 0.015 4.195 O25 1.259 2.925 0.015 4.199 O26 1.259 2.925 0.015 4.199 O27 1.259 2.925 0.015 4.199 O28 1.259 2.925 0.015 4.199 O29 1.270 2.899 0.017 4.186 O30 1.270 2.899 0.017 4.186 O31 1.270 2.899 0.017 4.186 O32 1.270 2.899 0.017 4.186 O33 1.232 2.993 0.012 4.237 O34 1.232 2.993 0.012 4.237 O35 1.231 3.000 0.012 4.242 O36 1.231 3.000 0.012 4.242 O37 1.238 2.977 0.011 4.226 O38 1.238 2.977 0.011 4.226 O39 1.238 2.977 0.011 4.226 O40 1.238 2.977 0.011 4.226 O41 1.242 2.969 0.013 4.224 O42 1.242 2.969 0.013 4.224 O43 1.242 2.969 0.013 4.224 O44 1.242 2.969 0.013 4.224 O45 1.238 2.976 0.013 4.227 O46 1.238 2.976 0.013 4.227 O47 1.238 2.976 0.013 4.227 O48 1.238 2.976 0.013 4.227 O49 1.233 2.991 0.012 4.235 O50 1.233 2.991 0.012 4.235 O51 1.233 2.991 0.012 4.235 O52 1.233 2.991 0.012 4.235 O53 1.239 2.966 0.012 4.217 O54 1.239 2.966 0.012 4.217 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.155 0.006 0.000 0.161 H4 0.155 0.006 0.000 0.161 H5 0.142 0.006 0.000 0.148 H6 0.142 0.006 0.000 0.148 H7 0.156 0.006 0.000 0.162 H8 0.156 0.006 0.000 0.162 H9 0.143 0.006 0.000 0.150 H10 0.143 0.006 0.000 0.150 H11 0.143 0.006 0.000 0.150 H12 0.143 0.006 0.000 0.150 H13 0.147 0.006 0.000 0.154 H14 0.147 0.006 0.000 0.154 H15 0.147 0.006 0.000 0.154 H16 0.147 0.006 0.000 0.154 H17 0.149 0.006 0.000 0.155 H18 0.149 0.006 0.000 0.155 H19 0.149 0.006 0.000 0.155 H20 0.149 0.006 0.000 0.155 H21 0.150 0.006 0.000 0.157 H22 0.150 0.006 0.000 0.157 H23 0.150 0.006 0.000 0.157 H24 0.150 0.006 0.000 0.157 H25 0.153 0.006 0.000 0.160 H26 0.153 0.006 0.000 0.160 H27 0.153 0.006 0.000 0.160 H28 0.153 0.006 0.000 0.160 H29 0.148 0.006 0.000 0.154 H30 0.148 0.006 0.000 0.154 H31 0.148 0.006 0.000 0.154 H32 0.148 0.006 0.000 0.154 H33 0.148 0.006 0.000 0.155 H34 0.148 0.006 0.000 0.155 H35 0.148 0.006 0.000 0.155 H36 0.148 0.006 0.000 0.155 H37 0.147 0.006 0.000 0.153 H38 0.147 0.006 0.000 0.153 H39 0.147 0.006 0.000 0.153 H40 0.147 0.006 0.000 0.153 H41 0.148 0.006 0.000 0.154 H42 0.148 0.006 0.000 0.154 H43 0.150 0.006 0.000 0.157 H44 0.150 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.945 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.230 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.715 eV with respect to the Fermi level. The center of the gap is located at 2.242134 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Thu 02 March 2023 at 03:48:43 CST after 247140 s (68:39:00) Entire job completed on Thu 02 March 2023 at 03:48:43 CST after 247140 s (68:39:00) and running 1 tasks.