[Thu Mar 02 08:55:36 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-04 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 0.253 x 0.393 x 0.328 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 0.04 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: -689.793152 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.455702 eV Van der Waals: -12.337450 eV Initial VASP energy: -689.734160 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.058992 eV gained after 49 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.896576 -689.793152 eV = -33277.453 -66554.905 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.953883 -0.053123 19.900760 -0.3 b 12.778568 0.000220 12.778788 0.0 c 9.648696 -0.018121 9.630575 -0.2 alpha 95.113456 -0.287872 94.825583 -0.3 beta 96.554965 -0.352923 96.202042 -0.4 gamma 38.670170 0.191432 38.861602 0.5 Volume 1527.200512 0.489859 1527.690371 0.0 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: 41.000 MPa = 410.000 bar XX YY ZZ YZ XZ XY Stress: -47.543 -27.811 -47.558 0.000 -20.555 -0.000 MPa = -475.430 -278.110 -475.580 0.000 -205.550 -0.000 bar 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 0.6952 0.0000 0.4233 0.6947 -0.0000 0.4205 K2 0.3048 0.0000 0.5767 0.3053 0.0000 0.5795 K3 0.1888 0.0000 0.9222 0.1904 0.0000 0.9292 K4 0.8112 0.0000 0.0778 0.8096 -0.0000 0.0708 K5 0.8895 0.6131 0.8417 0.8875 0.6153 0.8412 K6 0.4973 0.6131 0.1583 0.4972 0.6153 0.1588 K7 0.1105 0.3869 0.1583 0.1125 0.3847 0.1588 K8 0.5027 0.3869 0.8417 0.5028 0.3847 0.8412 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 0.7519 0.5000 0.2491 0.7516 0.5000 0.2475 Mg6 0.7481 0.5000 0.7509 0.7484 0.5000 0.7525 Mg7 0.2481 0.5000 0.7509 0.2484 0.5000 0.7525 Mg8 0.2519 0.5000 0.2491 0.2516 0.5000 0.2475 S1 0.7683 0.6567 0.5180 0.7675 0.6573 0.5172 S2 0.5750 0.6567 0.4820 0.5752 0.6573 0.4828 S3 0.2317 0.3433 0.4820 0.2325 0.3427 0.4828 S4 0.4250 0.3433 0.5180 0.4248 0.3427 0.5172 S5 0.7312 0.3436 0.9901 0.7308 0.3433 0.9886 S6 0.9252 0.3436 0.0099 0.9259 0.3433 0.0114 S7 0.2688 0.6564 0.0099 0.2692 0.6567 0.0114 S8 0.0748 0.6564 0.9901 0.0741 0.6567 0.9886 Cl1 0.2112 0.0000 0.2655 0.2104 0.0000 0.2699 Cl2 0.7888 0.0000 0.7345 0.7896 -0.0000 0.7301 Cl3 0.1388 0.0000 0.5955 0.1408 0.0000 0.6040 Cl4 0.8612 0.0000 0.4045 0.8592 -0.0000 0.3960 Cl5 0.7965 0.7759 0.1353 0.7957 0.7760 0.1347 Cl6 0.4276 0.7759 0.8647 0.4283 0.7760 0.8653 Cl7 0.2035 0.2241 0.8647 0.2043 0.2240 0.8653 Cl8 0.5724 0.2241 0.1353 0.5717 0.2240 0.1347 O1 0.8285 0.4830 0.9177 0.8293 0.4817 0.9194 O2 0.6885 0.4830 0.0823 0.6890 0.4817 0.0806 O3 0.1715 0.5170 0.0823 0.1707 0.5183 0.0806 O4 0.3115 0.5170 0.9177 0.3110 0.5183 0.9194 O5 0.8128 0.5190 0.4230 0.8117 0.5194 0.4232 O6 0.6682 0.5190 0.5770 0.6688 0.5194 0.5768 O7 0.1872 0.4810 0.5770 0.1883 0.4806 0.5768 O8 0.3318 0.4810 0.4230 0.3312 0.4806 0.4232 O9 0.7579 0.6311 0.6563 0.7564 0.6335 0.6567 O10 0.6111 0.6311 0.3437 0.6100 0.6335 0.3433 O11 0.2421 0.3689 0.3437 0.2436 0.3665 0.3433 O12 0.3889 0.3689 0.6563 0.3900 0.3665 0.6567 O13 0.6606 0.8214 0.4564 0.6603 0.8213 0.4555 O14 0.5179 0.8214 0.5436 0.5184 0.8213 0.5445 O15 0.3394 0.1786 0.5436 0.3397 0.1787 0.5445 O16 0.4821 0.1786 0.4564 0.4816 0.1787 0.4555 O17 0.9767 0.1813 0.9486 0.9780 0.1810 0.9509 O18 0.8420 0.1813 0.0514 0.8411 0.1810 0.0491 O19 0.0233 0.8187 0.0514 0.0220 0.8190 0.0491 O20 0.1580 0.8187 0.9486 0.1589 0.8190 0.9509 O21 0.8923 0.3691 0.1525 0.8930 0.3687 0.1546 O22 0.7386 0.3691 0.8475 0.7384 0.3687 0.8454 O23 0.1077 0.6309 0.8475 0.1070 0.6313 0.8454 O24 0.2614 0.6309 0.1525 0.2616 0.6313 0.1546 O25 0.8387 0.6662 0.5324 0.8383 0.6662 0.5303 O26 0.4951 0.6662 0.4676 0.4955 0.6662 0.4697 O27 0.1613 0.3338 0.4676 0.1617 0.3338 0.4697 O28 0.5049 0.3338 0.5324 0.5045 0.3338 0.5303 O29 0.0038 0.3340 0.0141 0.0038 0.3355 0.0150 O30 0.6622 0.3340 0.9859 0.6607 0.3355 0.9850 O31 0.9962 0.6660 0.9859 0.9962 0.6645 0.9850 O32 0.3378 0.6660 0.0141 0.3393 0.6645 0.0150 O33 0.0522 0.0000 0.1989 0.0483 0.0000 0.2022 O34 0.9478 0.0000 0.8011 0.9517 -0.0000 0.7978 O35 0.5362 0.0000 0.7057 0.5354 0.0000 0.7058 O36 0.4638 0.0000 0.2943 0.4646 -0.0000 0.2942 O37 0.0434 0.3395 0.6408 0.0427 0.3406 0.6426 O38 0.6170 0.3395 0.3592 0.6166 0.3406 0.3574 O39 0.9566 0.6605 0.3592 0.9573 0.6594 0.3574 O40 0.3830 0.6605 0.6408 0.3834 0.6594 0.6426 O41 0.6714 0.7281 0.1800 0.6710 0.7279 0.1791 O42 0.6004 0.7281 0.8200 0.6011 0.7279 0.8209 O43 0.3286 0.2719 0.8200 0.3290 0.2721 0.8209 O44 0.3996 0.2719 0.1800 0.3989 0.2721 0.1791 O45 0.8907 0.2671 0.6757 0.8914 0.2713 0.6753 O46 0.8422 0.2671 0.3243 0.8373 0.2713 0.3247 O47 0.1093 0.7329 0.3243 0.1086 0.7287 0.3247 O48 0.1578 0.7329 0.6757 0.1627 0.7287 0.6753 O49 0.0097 0.3744 0.3366 0.0101 0.3744 0.3372 O50 0.6160 0.3744 0.6634 0.6154 0.3744 0.6628 O51 0.9903 0.6256 0.6634 0.9899 0.6256 0.6628 O52 0.3840 0.6256 0.3366 0.3846 0.6256 0.3372 O53 0.6554 0.0000 0.8472 0.6552 -0.0000 0.8440 O54 0.3446 0.0000 0.1528 0.3448 0.0000 0.1560 H1 0.1019 0.0000 0.2124 0.0979 0.0000 0.2198 H2 0.8981 0.0000 0.7876 0.9021 -0.0000 0.7802 H3 0.0381 0.0000 0.2919 0.0317 0.0000 0.2935 H4 0.9619 0.0000 0.7081 0.9683 -0.0000 0.7065 H5 0.5840 0.0000 0.7504 0.5833 0.0000 0.7492 H6 0.4160 0.0000 0.2496 0.4167 0.0000 0.2508 H7 0.5097 0.0000 0.7842 0.5089 0.0000 0.7849 H8 0.4903 0.0000 0.2158 0.4911 -0.0000 0.2151 H9 0.0968 0.3010 0.7192 0.0959 0.3033 0.7205 H10 0.6023 0.3010 0.2808 0.6009 0.3033 0.2795 H11 0.9032 0.6990 0.2808 0.9041 0.6967 0.2795 H12 0.3977 0.6990 0.7192 0.3991 0.6967 0.7205 H13 0.0642 0.2407 0.6133 0.0649 0.2405 0.6171 H14 0.6950 0.2407 0.3867 0.6946 0.2405 0.3829 H15 0.9358 0.7593 0.3867 0.9351 0.7595 0.3829 H16 0.3050 0.7593 0.6133 0.3054 0.7595 0.6171 H17 0.7167 0.7208 0.1339 0.7165 0.7229 0.1363 H18 0.5625 0.7208 0.8661 0.5606 0.7229 0.8637 H19 0.2833 0.2792 0.8661 0.2835 0.2771 0.8637 H20 0.4375 0.2792 0.1339 0.4394 0.2771 0.1363 H21 0.6598 0.7820 0.2704 0.6563 0.7831 0.2698 H22 0.5582 0.7820 0.7296 0.5606 0.7831 0.7302 H23 0.3402 0.2180 0.7296 0.3437 0.2169 0.7302 H24 0.4418 0.2180 0.2704 0.4394 0.2169 0.2698 H25 0.9304 0.2481 0.6045 0.9280 0.2599 0.6038 H26 0.8215 0.2481 0.3955 0.8121 0.2599 0.3962 H27 0.0696 0.7519 0.3955 0.0720 0.7401 0.3962 H28 0.1785 0.7519 0.6045 0.1879 0.7401 0.6038 H29 0.9401 0.2075 0.7608 0.9424 0.2107 0.7585 H30 0.8524 0.2075 0.2392 0.8469 0.2107 0.2415 H31 0.0599 0.7925 0.2392 0.0576 0.7893 0.2415 H32 0.1476 0.7925 0.7608 0.1531 0.7893 0.7585 H33 0.0755 0.2518 0.3261 0.0751 0.2520 0.3282 H34 0.6726 0.2518 0.6739 0.6729 0.2520 0.6718 H35 0.9245 0.7482 0.6739 0.9249 0.7480 0.6718 H36 0.3274 0.7482 0.3261 0.3271 0.7480 0.3282 H37 0.9520 0.4001 0.2870 0.9523 0.4012 0.2868 H38 0.6479 0.4001 0.7130 0.6466 0.4012 0.7132 H39 0.0480 0.5999 0.7130 0.0477 0.5988 0.7132 H40 0.3521 0.5999 0.2870 0.3534 0.5988 0.2868 H41 0.7015 0.0000 0.8180 0.7013 -0.0000 0.8142 H42 0.2985 0.0000 0.1820 0.2987 0.0000 0.1858 H43 0.6592 0.0000 0.9495 0.6587 -0.0000 0.9464 H44 0.3408 0.0000 0.0505 0.3413 0.0000 0.0536 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0001 0.0000 -0.0001 0.0017 0.0000 -0.0008 K2 -0.0001 0.0000 0.0001 -0.0017 -0.0000 0.0008 K3 -0.0000 0.0000 0.0005 -0.0015 -0.0000 0.0051 K4 0.0000 0.0000 -0.0005 0.0015 0.0000 -0.0051 K5 0.0002 -0.0000 0.0002 0.0027 -0.0002 0.0019 K6 -0.0001 -0.0000 -0.0002 -0.0027 -0.0002 -0.0019 K7 -0.0002 0.0000 -0.0002 -0.0027 0.0002 -0.0019 K8 0.0001 0.0000 0.0002 0.0027 0.0002 0.0019 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 -0.0012 0.0040 -0.0007 0.0164 0.0316 -0.0073 maximum gradient = 0.0364 Mg6 -0.0028 0.0040 0.0007 -0.0164 0.0316 0.0073 Mg7 0.0012 -0.0040 0.0007 -0.0164 -0.0316 0.0073 Mg8 0.0028 -0.0040 -0.0007 0.0164 -0.0316 -0.0073 S1 -0.0004 -0.0007 0.0012 -0.0150 -0.0054 0.0116 S2 0.0010 -0.0007 -0.0012 0.0150 -0.0054 -0.0116 S3 0.0004 0.0007 -0.0012 0.0150 0.0054 -0.0116 S4 -0.0010 0.0007 0.0012 -0.0150 0.0054 0.0116 S5 0.0009 -0.0022 0.0001 -0.0041 -0.0173 0.0012 S6 0.0013 -0.0022 -0.0001 0.0041 -0.0173 -0.0012 S7 -0.0009 0.0022 -0.0001 0.0041 0.0173 -0.0012 S8 -0.0013 0.0022 0.0001 -0.0041 0.0173 0.0012 Cl1 -0.0007 0.0000 0.0007 -0.0142 -0.0000 0.0065 Cl2 0.0007 0.0000 -0.0007 0.0142 0.0000 -0.0065 Cl3 0.0005 0.0000 0.0006 0.0087 0.0000 0.0059 Cl4 -0.0005 0.0000 -0.0006 -0.0087 -0.0000 -0.0059 Cl5 -0.0002 0.0004 -0.0007 -0.0002 0.0030 -0.0065 Cl6 -0.0001 0.0004 0.0007 0.0002 0.0030 0.0065 Cl7 0.0002 -0.0004 0.0007 0.0002 -0.0030 0.0065 Cl8 0.0001 -0.0004 -0.0007 -0.0002 -0.0030 -0.0065 O1 -0.0003 0.0002 0.0027 -0.0066 0.0017 0.0258 O2 0.0001 0.0002 -0.0027 0.0066 0.0017 -0.0258 O3 0.0003 -0.0002 -0.0027 0.0066 -0.0017 -0.0258 O4 -0.0001 -0.0002 0.0027 -0.0066 -0.0017 0.0258 O5 0.0013 -0.0019 -0.0012 0.0084 -0.0155 -0.0118 O6 0.0006 -0.0019 0.0012 -0.0084 -0.0155 0.0118 O7 -0.0013 0.0019 0.0012 -0.0084 0.0155 0.0118 O8 -0.0006 0.0019 -0.0012 0.0084 0.0155 -0.0118 O9 -0.0000 0.0015 0.0013 0.0133 0.0119 0.0125 O10 -0.0015 0.0015 -0.0013 -0.0133 0.0119 -0.0125 O11 0.0000 -0.0015 -0.0013 -0.0133 -0.0119 -0.0125 O12 0.0015 -0.0015 0.0013 0.0133 -0.0119 0.0125 O13 0.0006 -0.0002 0.0012 0.0085 -0.0017 0.0113 O14 -0.0004 -0.0002 -0.0012 -0.0085 -0.0017 -0.0113 O15 -0.0006 0.0002 -0.0012 -0.0085 0.0017 -0.0113 O16 0.0004 0.0002 0.0012 0.0085 0.0017 0.0113 O17 0.0004 -0.0013 -0.0007 -0.0036 -0.0101 -0.0069 O18 0.0008 -0.0013 0.0007 0.0036 -0.0101 0.0069 O19 -0.0004 0.0013 0.0007 0.0036 0.0101 0.0069 O20 -0.0008 0.0013 -0.0007 -0.0036 0.0101 -0.0069 O21 -0.0003 0.0012 -0.0023 0.0091 0.0099 -0.0222 O22 -0.0010 0.0012 0.0023 -0.0091 0.0099 0.0222 O23 0.0003 -0.0012 0.0023 -0.0091 -0.0099 0.0222 O24 0.0010 -0.0012 -0.0023 0.0091 -0.0099 -0.0222 O25 -0.0004 0.0006 0.0001 -0.0018 0.0050 0.0005 O26 -0.0002 0.0006 -0.0001 0.0018 0.0050 -0.0005 O27 0.0004 -0.0006 -0.0001 0.0018 -0.0050 -0.0005 O28 0.0002 -0.0006 0.0001 -0.0018 -0.0050 0.0005 O29 0.0001 0.0004 0.0013 0.0043 0.0030 0.0127 O30 -0.0005 0.0004 -0.0013 -0.0043 0.0030 -0.0127 O31 -0.0001 -0.0004 -0.0013 -0.0043 -0.0030 -0.0127 O32 0.0005 -0.0004 0.0013 0.0043 -0.0030 0.0127 O33 0.0000 0.0000 0.0015 -0.0006 -0.0000 0.0141 O34 -0.0000 0.0000 -0.0015 0.0006 0.0000 -0.0141 O35 -0.0001 0.0000 -0.0001 -0.0020 -0.0000 -0.0013 O36 0.0001 0.0000 0.0001 0.0020 0.0000 0.0013 O37 -0.0006 0.0004 0.0000 -0.0075 0.0028 0.0003 O38 0.0002 0.0004 -0.0000 0.0075 0.0028 -0.0003 O39 0.0006 -0.0004 -0.0000 0.0075 -0.0028 -0.0003 O40 -0.0002 -0.0004 0.0000 -0.0075 -0.0028 0.0003 O41 0.0006 -0.0017 -0.0001 -0.0046 -0.0132 -0.0007 O42 0.0011 -0.0017 0.0001 0.0046 -0.0132 0.0007 O43 -0.0006 0.0017 0.0001 0.0046 0.0132 0.0007 O44 -0.0011 0.0017 -0.0001 -0.0046 0.0132 -0.0007 O45 0.0006 -0.0004 -0.0003 0.0086 -0.0035 -0.0027 O46 -0.0002 -0.0004 0.0003 -0.0086 -0.0035 0.0027 O47 -0.0006 0.0004 0.0003 -0.0086 0.0035 0.0027 O48 0.0002 0.0004 -0.0003 0.0086 0.0035 -0.0027 O49 0.0002 -0.0017 -0.0007 -0.0134 -0.0139 -0.0069 O50 0.0016 -0.0017 0.0007 0.0134 -0.0139 0.0069 O51 -0.0002 0.0017 0.0007 0.0134 0.0139 0.0069 O52 -0.0016 0.0017 -0.0007 -0.0134 0.0139 -0.0069 O53 0.0007 0.0000 -0.0001 0.0144 0.0000 -0.0010 O54 -0.0007 0.0000 0.0001 -0.0144 -0.0000 0.0010 H1 -0.0012 0.0000 0.0013 -0.0243 -0.0000 0.0125 H2 0.0012 0.0000 -0.0013 0.0243 0.0000 -0.0125 H3 -0.0002 0.0000 -0.0012 -0.0018 0.0000 -0.0119 H4 0.0002 0.0000 0.0012 0.0018 -0.0000 0.0119 H5 -0.0006 0.0000 0.0010 -0.0135 -0.0000 0.0100 H6 0.0006 0.0000 -0.0010 0.0135 0.0000 -0.0100 H7 0.0013 0.0000 -0.0011 0.0271 0.0000 -0.0108 H8 -0.0013 0.0000 0.0011 -0.0271 -0.0000 0.0108 H9 0.0003 0.0004 0.0008 0.0094 0.0029 0.0080 H10 -0.0007 0.0004 -0.0008 -0.0094 0.0029 -0.0080 H11 -0.0003 -0.0004 -0.0008 -0.0094 -0.0029 -0.0080 H12 0.0007 -0.0004 0.0008 0.0094 -0.0029 0.0080 H13 -0.0000 0.0004 0.0005 0.0031 0.0034 0.0048 H14 -0.0004 0.0004 -0.0005 -0.0031 0.0034 -0.0048 H15 0.0000 -0.0004 -0.0005 -0.0031 -0.0034 -0.0048 H16 0.0004 -0.0004 0.0005 0.0031 -0.0034 0.0048 H17 -0.0004 0.0001 0.0003 -0.0074 0.0007 0.0033 H18 0.0003 0.0001 -0.0003 0.0074 0.0007 -0.0033 H19 0.0004 -0.0001 -0.0003 0.0074 -0.0007 -0.0033 H20 -0.0003 -0.0001 0.0003 -0.0074 -0.0007 0.0033 H21 0.0007 -0.0011 -0.0007 0.0049 -0.0084 -0.0068 H22 0.0003 -0.0011 0.0007 -0.0049 -0.0084 0.0068 H23 -0.0007 0.0011 0.0007 -0.0049 0.0084 0.0068 H24 -0.0003 0.0011 -0.0007 0.0049 0.0084 -0.0068 H25 -0.0006 0.0014 -0.0018 0.0044 0.0114 -0.0174 H26 -0.0008 0.0014 0.0018 -0.0044 0.0114 0.0174 H27 0.0006 -0.0014 0.0018 -0.0044 -0.0114 0.0174 H28 0.0008 -0.0014 -0.0018 0.0044 -0.0114 -0.0174 H29 0.0002 0.0004 -0.0009 0.0083 0.0031 -0.0086 H30 -0.0006 0.0004 0.0009 -0.0083 0.0031 0.0086 H31 -0.0002 -0.0004 0.0009 -0.0083 -0.0031 0.0086 H32 0.0006 -0.0004 -0.0009 0.0083 -0.0031 -0.0086 H33 -0.0001 0.0005 0.0004 0.0034 0.0040 0.0038 H34 -0.0004 0.0005 -0.0004 -0.0034 0.0040 -0.0038 H35 0.0001 -0.0005 -0.0004 -0.0034 -0.0040 -0.0038 H36 0.0004 -0.0005 0.0004 0.0034 -0.0040 0.0038 H37 0.0001 -0.0003 0.0005 -0.0018 -0.0027 0.0052 H38 0.0002 -0.0003 -0.0005 0.0018 -0.0027 -0.0052 H39 -0.0001 0.0003 -0.0005 0.0018 0.0027 -0.0052 H40 -0.0002 0.0003 0.0005 -0.0018 0.0027 0.0052 H41 0.0004 0.0000 -0.0006 0.0088 0.0000 -0.0058 H42 -0.0004 0.0000 0.0006 -0.0088 -0.0000 0.0058 H43 0.0003 0.0000 -0.0004 0.0068 0.0000 -0.0043 H44 -0.0003 0.0000 0.0004 -0.0068 -0.0000 0.0043 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.032 6.013 0.212 8.257 K2 2.032 6.013 0.212 8.257 K3 2.053 6.054 0.267 8.374 K4 2.053 6.054 0.267 8.374 K5 2.038 6.035 0.245 8.319 K6 2.038 6.035 0.245 8.319 K7 2.038 6.035 0.245 8.319 K8 2.038 6.035 0.245 8.319 Mg1 0.257 0.399 0.269 0.925 Mg2 0.249 0.383 0.257 0.889 Mg3 0.263 0.405 0.268 0.936 Mg4 0.263 0.405 0.268 0.936 Mg5 0.255 0.385 0.254 0.894 Mg6 0.255 0.385 0.254 0.894 Mg7 0.255 0.385 0.254 0.894 Mg8 0.255 0.385 0.254 0.894 S1 1.048 1.903 0.825 3.776 S2 1.048 1.903 0.825 3.776 S3 1.048 1.903 0.825 3.776 S4 1.048 1.903 0.825 3.776 S5 1.049 1.900 0.819 3.769 S6 1.049 1.900 0.819 3.769 S7 1.049 1.900 0.819 3.769 S8 1.049 1.900 0.819 3.769 Cl1 1.318 2.855 0.003 4.177 Cl2 1.318 2.855 0.003 4.177 Cl3 1.318 2.846 0.002 4.166 Cl4 1.318 2.846 0.002 4.166 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 4.206 O2 1.261 2.929 0.015 4.206 O3 1.261 2.929 0.015 4.206 O4 1.261 2.929 0.015 4.206 O5 1.263 2.925 0.016 4.204 O6 1.263 2.925 0.016 4.204 O7 1.263 2.925 0.016 4.204 O8 1.263 2.925 0.016 4.204 O9 1.263 2.925 0.016 4.203 O10 1.263 2.925 0.016 4.203 O11 1.263 2.925 0.016 4.203 O12 1.263 2.925 0.016 4.203 O13 1.258 2.925 0.014 4.197 O14 1.258 2.925 0.014 4.197 O15 1.258 2.925 0.014 4.197 O16 1.258 2.925 0.014 4.197 O17 1.257 2.922 0.013 4.192 O18 1.256 2.922 0.013 4.192 O19 1.257 2.922 0.013 4.192 O20 1.256 2.922 0.013 4.192 O21 1.260 2.921 0.015 4.196 O22 1.260 2.920 0.015 4.196 O23 1.260 2.921 0.015 4.196 O24 1.260 2.920 0.015 4.196 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 4.187 O30 1.270 2.899 0.017 4.187 O31 1.270 2.899 0.017 4.187 O32 1.270 2.899 0.017 4.187 O33 1.232 2.992 0.012 4.236 O34 1.232 2.992 0.012 4.236 O35 1.231 3.000 0.012 4.242 O36 1.231 3.000 0.012 4.242 O37 1.238 2.976 0.012 4.225 O38 1.238 2.976 0.012 4.225 O39 1.238 2.976 0.012 4.225 O40 1.238 2.976 0.012 4.225 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 1.239 2.976 0.013 4.228 O46 1.239 2.976 0.013 4.228 O47 1.239 2.976 0.013 4.228 O48 1.239 2.976 0.013 4.228 O49 1.233 2.991 0.012 4.236 O50 1.233 2.991 0.012 4.236 O51 1.233 2.991 0.012 4.236 O52 1.233 2.991 0.012 4.236 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 0.156 H2 0.149 0.006 0.000 0.156 H3 0.155 0.006 0.000 0.161 H4 0.155 0.006 0.000 0.161 H5 0.141 0.006 0.000 0.148 H6 0.141 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 0.153 H14 0.147 0.006 0.000 0.153 H15 0.147 0.006 0.000 0.153 H16 0.147 0.006 0.000 0.153 H17 0.148 0.006 0.000 0.155 H18 0.148 0.006 0.000 0.155 H19 0.148 0.006 0.000 0.155 H20 0.148 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 0.154 0.006 0.000 0.160 H26 0.154 0.006 0.000 0.160 H27 0.154 0.006 0.000 0.160 H28 0.154 0.006 0.000 0.160 H29 0.148 0.006 0.000 0.155 H30 0.148 0.006 0.000 0.155 H31 0.148 0.006 0.000 0.155 H32 0.148 0.006 0.000 0.155 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 0.151 0.006 0.000 0.157 H44 0.151 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.951 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.245 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.707 eV with respect to the Fermi level. The center of the gap is located at 2.230844 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 03 March 2023 at 09:41:48 CST after 89168 s (24:46:08) Entire job completed on Fri 03 March 2023 at 09:41:48 CST after 89168 s (24:46:08) and running 1 tasks.