[Sun Mar 12 08:03:11 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. 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 450.000 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 0.4 per Angstrom, which leads to a 2x2x2 mesh. This corresponds to actual k-spacings of 0.249 x 0.383 x 0.329 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 450.00 eV VASP energy: -677.020254 eV for K8Mg8S8Cl8O54H44 cell Initial VASP energy: -676.645570 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.374684 eV gained after 201 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.510127 -677.020254 eV = -32661.254 -65322.508 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.731414 0.236182 19.967596 1.2 b 12.831509 0.041972 12.873481 0.3 c 9.605569 0.089803 9.695372 0.9 alpha 94.285141 -0.000707 94.284434 -0.0 beta 95.576937 -0.049002 95.527934 -0.1 gamma 39.747863 -0.601165 39.146698 -1.5 Volume 1547.669139 18.371993 1566.041131 1.2 Density: 2.074 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: 21.753 MPa = 217.527 bar XX YY ZZ YZ XZ XY Stress: -41.727 -0.255 -23.277 -0.000 22.679 -0.000 MPa = -417.265 -2.547 -232.770 -0.000 226.793 -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 0.6916 0.0000 0.4197 0.6885 0.0000 0.4179 K2 0.3084 0.0000 0.5803 0.3115 -0.0000 0.5821 K3 0.1909 0.0000 0.9300 0.1916 -0.0000 0.9391 K4 0.8091 0.0000 0.0700 0.8084 0.0000 0.0609 K5 0.8868 0.6129 0.8485 0.8855 0.6111 0.8472 K6 0.5003 0.6129 0.1515 0.5034 0.6111 0.1528 K7 0.1132 0.3871 0.1515 0.1145 0.3889 0.1528 K8 0.4997 0.3871 0.8485 0.4966 0.3889 0.8472 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 0.7520 0.4962 0.2490 0.7558 0.4900 0.2491 Mg6 0.7518 0.4962 0.7510 0.7542 0.4900 0.7509 Mg7 0.2480 0.5038 0.7510 0.2442 0.5100 0.7509 Mg8 0.2482 0.5038 0.2490 0.2458 0.5100 0.2491 S1 0.7661 0.6620 0.5189 0.7692 0.6543 0.5183 S2 0.5719 0.6620 0.4811 0.5765 0.6543 0.4817 S3 0.2339 0.3380 0.4811 0.2308 0.3457 0.4817 S4 0.4281 0.3380 0.5189 0.4235 0.3457 0.5183 S5 0.7337 0.3343 0.9833 0.7333 0.3352 0.9796 S6 0.9319 0.3343 0.0167 0.9315 0.3352 0.0204 S7 0.2663 0.6657 0.0167 0.2667 0.6648 0.0204 S8 0.0681 0.6657 0.9833 0.0685 0.6648 0.9796 Cl1 0.2129 0.0000 0.2735 0.2207 -0.0000 0.2781 Cl2 0.7871 0.0000 0.7265 0.7793 0.0000 0.7219 Cl3 0.1344 0.0000 0.6073 0.1372 -0.0000 0.6203 Cl4 0.8656 0.0000 0.3927 0.8628 0.0000 0.3797 Cl5 0.7871 0.7848 0.1346 0.7918 0.7809 0.1341 Cl6 0.4281 0.7848 0.8654 0.4273 0.7809 0.8659 Cl7 0.2129 0.2152 0.8654 0.2082 0.2191 0.8659 Cl8 0.5719 0.2152 0.1346 0.5727 0.2191 0.1341 O1 0.8399 0.4614 0.9183 0.8396 0.4570 0.9198 O2 0.6987 0.4614 0.0817 0.7034 0.4570 0.0802 O3 0.1601 0.5386 0.0817 0.1604 0.5430 0.0802 O4 0.3013 0.5386 0.9183 0.2966 0.5430 0.9198 O5 0.8038 0.5346 0.4199 0.8095 0.5243 0.4208 O6 0.6616 0.5346 0.5801 0.6662 0.5243 0.5792 O7 0.1962 0.4654 0.5801 0.1905 0.4757 0.5792 O8 0.3384 0.4654 0.4199 0.3338 0.4757 0.4208 O9 0.7615 0.6285 0.6601 0.7636 0.6224 0.6581 O10 0.6099 0.6285 0.3399 0.6140 0.6224 0.3419 O11 0.2385 0.3715 0.3399 0.2364 0.3776 0.3419 O12 0.3901 0.3715 0.6601 0.3860 0.3776 0.6581 O13 0.6593 0.8268 0.4691 0.6616 0.8197 0.4649 O14 0.5139 0.8268 0.5309 0.5187 0.8197 0.5351 O15 0.3407 0.1732 0.5309 0.3384 0.1803 0.5351 O16 0.4861 0.1732 0.4691 0.4813 0.1803 0.4649 O17 0.9860 0.1702 0.9715 0.9890 0.1658 0.9871 O18 0.8438 0.1702 0.0285 0.8452 0.1658 0.0129 O19 0.0140 0.8298 0.0285 0.0110 0.8342 0.0129 O20 0.1562 0.8298 0.9715 0.1548 0.8342 0.9871 O21 0.8941 0.3711 0.1605 0.8930 0.3799 0.1632 O22 0.7348 0.3711 0.8395 0.7271 0.3799 0.8368 O23 0.1059 0.6289 0.8395 0.1070 0.6201 0.8368 O24 0.2652 0.6289 0.1605 0.2729 0.6201 0.1632 O25 0.8394 0.6672 0.5282 0.8398 0.6633 0.5293 O26 0.4933 0.6672 0.4718 0.4969 0.6633 0.4707 O27 0.1606 0.3328 0.4718 0.1602 0.3367 0.4707 O28 0.5067 0.3328 0.5282 0.5031 0.3367 0.5293 O29 0.0091 0.3291 0.0175 0.0069 0.3312 0.0143 O30 0.6618 0.3291 0.9825 0.6619 0.3312 0.9857 O31 0.9909 0.6709 0.9825 0.9931 0.6688 0.9857 O32 0.3382 0.6709 0.0175 0.3381 0.6688 0.0143 O33 0.0517 0.0000 0.2365 0.0680 0.0000 0.3204 O34 0.9483 0.0000 0.7635 0.9320 -0.0000 0.6796 O35 0.5277 0.0000 0.7168 0.5295 -0.0000 0.7084 O36 0.4723 0.0000 0.2832 0.4705 0.0000 0.2916 O37 0.0404 0.3469 0.6531 0.0436 0.3427 0.6485 O38 0.6127 0.3469 0.3469 0.6137 0.3427 0.3515 O39 0.9596 0.6531 0.3469 0.9564 0.6573 0.3515 O40 0.3873 0.6531 0.6531 0.3863 0.6573 0.6485 O41 0.6694 0.7188 0.1699 0.6731 0.7194 0.1805 O42 0.6117 0.7188 0.8301 0.6075 0.7194 0.8195 O43 0.3306 0.2812 0.8301 0.3269 0.2806 0.8195 O44 0.3883 0.2812 0.1699 0.3925 0.2806 0.1805 O45 0.8845 0.2689 0.6683 0.8875 0.2611 0.6734 O46 0.8466 0.2689 0.3317 0.8514 0.2611 0.3266 O47 0.1155 0.7311 0.3317 0.1125 0.7389 0.3266 O48 0.1534 0.7311 0.6683 0.1486 0.7389 0.6734 O49 0.0128 0.3677 0.3432 0.0140 0.3710 0.3391 O50 0.6195 0.3677 0.6568 0.6150 0.3710 0.6609 O51 0.9872 0.6323 0.6568 0.9860 0.6290 0.6609 O52 0.3805 0.6323 0.3432 0.3850 0.6290 0.3391 O53 0.6498 0.0000 0.8403 0.6473 0.0000 0.8484 O54 0.3502 0.0000 0.1597 0.3527 -0.0000 0.1516 H1 0.1013 0.0000 0.2260 0.1093 0.0000 0.2717 H2 0.8987 0.0000 0.7740 0.8907 -0.0000 0.7283 H3 0.0514 0.0000 0.3385 0.0870 0.0000 0.4193 H4 0.9486 0.0000 0.6615 0.9130 -0.0000 0.5807 H5 0.5772 0.0000 0.7566 0.5767 -0.0000 0.7545 H6 0.4228 0.0000 0.2434 0.4233 0.0000 0.2455 H7 0.5031 0.0000 0.8000 0.5019 -0.0000 0.7859 H8 0.4969 0.0000 0.2000 0.4981 0.0000 0.2141 H9 0.0972 0.3042 0.7268 0.0982 0.3025 0.7236 H10 0.5986 0.3042 0.2732 0.5993 0.3025 0.2764 H11 0.9028 0.6958 0.2732 0.9018 0.6975 0.2764 H12 0.4014 0.6958 0.7268 0.4007 0.6975 0.7236 H13 0.0566 0.2538 0.6276 0.0606 0.2486 0.6254 H14 0.6896 0.2538 0.3724 0.6909 0.2486 0.3746 H15 0.9434 0.7462 0.3724 0.9394 0.7514 0.3746 H16 0.3104 0.7462 0.6276 0.3091 0.7514 0.6254 H17 0.7134 0.7275 0.1496 0.7184 0.7187 0.1452 H18 0.5591 0.7275 0.8504 0.5629 0.7187 0.8548 H19 0.2866 0.2725 0.8504 0.2816 0.2813 0.8548 H20 0.4409 0.2725 0.1496 0.4371 0.2813 0.1452 H21 0.6323 0.7870 0.2529 0.6532 0.7755 0.2707 H22 0.5807 0.7870 0.7471 0.5713 0.7755 0.7293 H23 0.3677 0.2130 0.7471 0.3468 0.2245 0.7293 H24 0.4193 0.2130 0.2529 0.4287 0.2245 0.2707 H25 0.9507 0.2177 0.6358 0.9574 0.2044 0.6557 H26 0.8316 0.2177 0.3642 0.8383 0.2044 0.3443 H27 0.0493 0.7823 0.3642 0.0426 0.7956 0.3443 H28 0.1684 0.7823 0.6358 0.1617 0.7956 0.6557 H29 0.9066 0.1903 0.7334 0.8967 0.1741 0.6804 H30 0.9030 0.1903 0.2666 0.9292 0.1741 0.3196 H31 0.0934 0.8097 0.2666 0.1033 0.8259 0.3196 H32 0.0970 0.8097 0.7334 0.0708 0.8259 0.6804 H33 0.0785 0.2488 0.3340 0.0807 0.2513 0.3292 H34 0.6728 0.2488 0.6660 0.6680 0.2513 0.6708 H35 0.9215 0.7512 0.6660 0.9193 0.7487 0.6708 H36 0.3272 0.7512 0.3340 0.3320 0.7487 0.3292 H37 0.9570 0.3903 0.2897 0.9583 0.3938 0.2867 H38 0.6527 0.3903 0.7103 0.6478 0.3938 0.7133 H39 0.0430 0.6097 0.7103 0.0417 0.6062 0.7133 H40 0.3473 0.6097 0.2897 0.3522 0.6062 0.2867 H41 0.6957 0.0000 0.8062 0.6924 0.0000 0.8138 H42 0.3043 0.0000 0.1938 0.3076 -0.0000 0.1862 H43 0.6552 0.0000 0.9430 0.6529 0.0000 0.9501 H44 0.3448 0.0000 0.0570 0.3471 -0.0000 0.0499 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 -0.0003 -0.0023 0.0000 -0.0028 K2 0.0001 0.0000 0.0003 0.0023 -0.0000 0.0028 K3 0.0004 0.0000 0.0019 0.0067 -0.0000 0.0186 K4 -0.0004 0.0000 -0.0019 -0.0067 0.0000 -0.0186 K5 0.0004 -0.0002 0.0001 0.0051 -0.0017 0.0012 K6 -0.0002 -0.0002 -0.0001 -0.0051 -0.0017 -0.0012 K7 -0.0004 0.0002 -0.0001 -0.0051 0.0017 -0.0012 K8 0.0002 0.0002 0.0001 0.0051 0.0017 0.0012 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 -0.0005 0.0010 0.0018 -0.0008 0.0085 0.0169 Mg6 -0.0006 0.0010 -0.0018 0.0008 0.0085 -0.0169 Mg7 0.0005 -0.0010 -0.0018 0.0008 -0.0085 -0.0169 Mg8 0.0006 -0.0010 0.0018 -0.0008 -0.0085 0.0169 S1 0.0022 -0.0008 0.0018 0.0344 -0.0064 0.0172 maximum gradient = 0.0390 S2 -0.0014 -0.0008 -0.0018 -0.0344 -0.0064 -0.0172 S3 -0.0022 0.0008 -0.0018 -0.0344 0.0064 -0.0172 S4 0.0014 0.0008 0.0018 0.0344 0.0064 0.0172 S5 -0.0009 -0.0015 -0.0008 -0.0317 -0.0121 -0.0073 S6 0.0024 -0.0015 0.0008 0.0317 -0.0121 0.0073 S7 0.0009 0.0015 0.0008 0.0317 0.0121 0.0073 S8 -0.0024 0.0015 -0.0008 -0.0317 0.0121 -0.0073 Cl1 -0.0000 0.0000 0.0010 -0.0010 -0.0000 0.0092 Cl2 0.0000 0.0000 -0.0010 0.0010 0.0000 -0.0092 Cl3 -0.0000 0.0000 0.0006 -0.0011 -0.0000 0.0059 Cl4 0.0000 0.0000 -0.0006 0.0011 0.0000 -0.0059 Cl5 -0.0004 0.0010 -0.0004 0.0013 0.0080 -0.0038 Cl6 -0.0005 0.0010 0.0004 -0.0013 0.0080 0.0038 Cl7 0.0004 -0.0010 0.0004 -0.0013 -0.0080 0.0038 Cl8 0.0005 -0.0010 -0.0004 0.0013 -0.0080 -0.0038 O1 0.0016 -0.0023 0.0030 0.0069 -0.0187 0.0283 O2 0.0007 -0.0023 -0.0030 -0.0069 -0.0187 -0.0283 O3 -0.0016 0.0023 -0.0030 -0.0069 0.0187 -0.0283 O4 -0.0007 0.0023 0.0030 0.0069 0.0187 0.0283 O5 -0.0003 -0.0001 -0.0002 -0.0059 -0.0008 -0.0019 O6 0.0004 -0.0001 0.0002 0.0059 -0.0008 0.0019 O7 0.0003 0.0001 0.0002 0.0059 0.0008 0.0019 O8 -0.0004 0.0001 -0.0002 -0.0059 0.0008 -0.0019 O9 -0.0024 0.0010 0.0001 -0.0377 0.0080 0.0008 O10 0.0014 0.0010 -0.0001 0.0377 0.0080 -0.0008 O11 0.0024 -0.0010 -0.0001 0.0377 -0.0080 -0.0008 O12 -0.0014 -0.0010 0.0001 -0.0377 -0.0080 0.0008 O13 -0.0016 0.0011 0.0000 -0.0199 0.0090 0.0004 O14 0.0005 0.0011 -0.0000 0.0199 0.0090 -0.0004 O15 0.0016 -0.0011 -0.0000 0.0199 -0.0090 -0.0004 O16 -0.0005 -0.0011 0.0000 -0.0199 -0.0090 0.0004 O17 -0.0015 0.0018 0.0008 -0.0122 0.0146 0.0076 O18 -0.0003 0.0018 -0.0008 0.0122 0.0146 -0.0076 O19 0.0015 -0.0018 -0.0008 0.0122 -0.0146 -0.0076 O20 0.0003 -0.0018 0.0008 -0.0122 -0.0146 0.0076 O21 0.0003 -0.0005 -0.0018 0.0024 -0.0042 -0.0173 O22 0.0002 -0.0005 0.0018 -0.0024 -0.0042 0.0173 O23 -0.0003 0.0005 0.0018 -0.0024 0.0042 0.0173 O24 -0.0002 0.0005 -0.0018 0.0024 0.0042 -0.0173 O25 0.0011 -0.0009 -0.0021 0.0156 -0.0070 -0.0206 O26 -0.0003 -0.0009 0.0021 -0.0156 -0.0070 0.0206 O27 -0.0011 0.0009 0.0021 -0.0156 0.0070 0.0206 O28 0.0003 0.0009 -0.0021 0.0156 0.0070 -0.0206 O29 -0.0006 0.0005 -0.0008 -0.0048 0.0045 -0.0078 O30 0.0000 0.0005 0.0008 0.0048 0.0045 0.0078 O31 0.0006 -0.0005 0.0008 0.0048 -0.0045 0.0078 O32 -0.0000 -0.0005 -0.0008 -0.0048 -0.0045 -0.0078 O33 0.0002 0.0000 0.0011 0.0028 -0.0000 0.0101 O34 -0.0002 0.0000 -0.0011 -0.0028 0.0000 -0.0101 O35 -0.0006 0.0000 -0.0003 -0.0115 0.0000 -0.0032 O36 0.0006 0.0000 0.0003 0.0115 -0.0000 0.0032 O37 -0.0006 0.0009 -0.0001 -0.0030 0.0075 -0.0012 O38 -0.0003 0.0009 0.0001 0.0030 0.0075 0.0012 O39 0.0006 -0.0009 0.0001 0.0030 -0.0075 0.0012 O40 0.0003 -0.0009 -0.0001 -0.0030 -0.0075 -0.0012 O41 -0.0010 0.0005 0.0003 -0.0139 0.0043 0.0031 O42 0.0004 0.0005 -0.0003 0.0139 0.0043 -0.0031 O43 0.0010 -0.0005 -0.0003 0.0139 -0.0043 -0.0031 O44 -0.0004 -0.0005 0.0003 -0.0139 -0.0043 0.0031 O45 0.0004 -0.0003 0.0001 0.0042 -0.0028 0.0012 O46 -0.0000 -0.0003 -0.0001 -0.0042 -0.0028 -0.0012 O47 -0.0004 0.0003 -0.0001 -0.0042 0.0028 -0.0012 O48 0.0000 0.0003 0.0001 0.0042 0.0028 0.0012 O49 -0.0008 0.0008 0.0007 -0.0090 0.0068 0.0069 O50 0.0000 0.0008 -0.0007 0.0090 0.0068 -0.0069 O51 0.0008 -0.0008 -0.0007 0.0090 -0.0068 -0.0069 O52 -0.0000 -0.0008 0.0007 -0.0090 -0.0068 0.0069 O53 -0.0003 0.0000 -0.0016 -0.0045 0.0000 -0.0148 O54 0.0003 0.0000 0.0016 0.0045 -0.0000 0.0148 H1 0.0000 0.0000 0.0028 -0.0020 -0.0000 0.0267 H2 -0.0000 0.0000 -0.0028 0.0020 0.0000 -0.0267 H3 0.0007 0.0000 0.0011 0.0123 -0.0000 0.0102 H4 -0.0007 0.0000 -0.0011 -0.0123 0.0000 -0.0102 H5 0.0003 0.0000 0.0003 0.0049 -0.0000 0.0027 H6 -0.0003 0.0000 -0.0003 -0.0049 0.0000 -0.0027 H7 0.0002 0.0000 0.0008 0.0041 -0.0000 0.0078 H8 -0.0002 0.0000 -0.0008 -0.0041 0.0000 -0.0078 H9 -0.0000 0.0002 0.0000 0.0012 0.0014 0.0001 H10 -0.0001 0.0002 -0.0000 -0.0012 0.0014 -0.0001 H11 0.0000 -0.0002 -0.0000 -0.0012 -0.0014 -0.0001 H12 0.0001 -0.0002 0.0000 0.0012 -0.0014 0.0001 H13 0.0001 -0.0002 0.0006 -0.0008 -0.0012 0.0056 H14 0.0001 -0.0002 -0.0006 0.0008 -0.0012 -0.0056 H15 -0.0001 0.0002 -0.0006 0.0008 0.0012 -0.0056 H16 -0.0001 0.0002 0.0006 -0.0008 0.0012 0.0056 H17 0.0000 0.0000 -0.0002 0.0013 0.0004 -0.0019 H18 -0.0001 0.0000 0.0002 -0.0013 0.0004 0.0019 H19 -0.0000 -0.0000 0.0002 -0.0013 -0.0004 0.0019 H20 0.0001 -0.0000 -0.0002 0.0013 -0.0004 -0.0019 H21 0.0001 0.0001 -0.0015 0.0030 0.0005 -0.0143 H22 -0.0001 0.0001 0.0015 -0.0030 0.0005 0.0143 H23 -0.0001 -0.0001 0.0015 -0.0030 -0.0005 0.0143 H24 0.0001 -0.0001 -0.0015 0.0030 -0.0005 -0.0143 H25 0.0004 -0.0005 0.0018 0.0009 -0.0039 0.0168 H26 0.0001 -0.0005 -0.0018 -0.0009 -0.0039 -0.0168 H27 -0.0004 0.0005 -0.0018 -0.0009 0.0039 -0.0168 H28 -0.0001 0.0005 0.0018 0.0009 0.0039 0.0168 H29 0.0003 -0.0010 -0.0015 -0.0035 -0.0083 -0.0139 H30 0.0007 -0.0010 0.0015 0.0035 -0.0083 0.0139 H31 -0.0003 0.0010 0.0015 0.0035 0.0083 0.0139 H32 -0.0007 0.0010 -0.0015 -0.0035 0.0083 -0.0139 H33 0.0002 -0.0011 -0.0003 -0.0063 -0.0087 -0.0029 H34 0.0009 -0.0011 0.0003 0.0063 -0.0087 0.0029 H35 -0.0002 0.0011 0.0003 0.0063 0.0087 0.0029 H36 -0.0009 0.0011 -0.0003 -0.0063 0.0087 -0.0029 H37 0.0009 -0.0009 0.0007 0.0083 -0.0076 0.0069 H38 0.0000 -0.0009 -0.0007 -0.0083 -0.0076 -0.0069 H39 -0.0009 0.0009 -0.0007 -0.0083 0.0076 -0.0069 H40 -0.0000 0.0009 0.0007 0.0083 0.0076 0.0069 H41 -0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0051 H42 0.0000 0.0000 0.0005 -0.0000 -0.0000 0.0051 H43 0.0002 0.0000 0.0005 0.0034 -0.0000 0.0052 H44 -0.0002 0.0000 -0.0005 -0.0034 0.0000 -0.0052 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.030 6.010 0.209 8.249 K2 2.030 6.010 0.209 8.249 K3 2.051 6.053 0.269 8.373 K4 2.051 6.053 0.269 8.373 K5 2.034 6.024 0.230 8.288 K6 2.034 6.024 0.230 8.288 K7 2.034 6.024 0.230 8.288 K8 2.034 6.024 0.230 8.288 Mg1 0.247 0.381 0.255 0.884 Mg2 0.252 0.374 0.248 0.873 Mg3 0.256 0.391 0.256 0.903 Mg4 0.256 0.391 0.256 0.903 Mg5 0.246 0.373 0.246 0.866 Mg6 0.246 0.373 0.246 0.866 Mg7 0.246 0.373 0.246 0.866 Mg8 0.246 0.373 0.246 0.866 S1 1.048 1.901 0.824 3.773 S2 1.048 1.901 0.824 3.773 S3 1.048 1.901 0.824 3.773 S4 1.048 1.901 0.824 3.773 S5 1.048 1.901 0.825 3.773 S6 1.048 1.901 0.825 3.773 S7 1.048 1.901 0.825 3.773 S8 1.048 1.901 0.825 3.773 Cl1 1.318 2.858 0.003 4.179 Cl2 1.318 2.858 0.003 4.179 Cl3 1.318 2.851 0.003 4.172 Cl4 1.318 2.851 0.003 4.172 Cl5 1.318 2.858 0.003 4.178 Cl6 1.318 2.858 0.003 4.178 Cl7 1.318 2.858 0.003 4.178 Cl8 1.318 2.858 0.003 4.178 O1 1.259 2.930 0.015 4.204 O2 1.259 2.930 0.015 4.204 O3 1.259 2.930 0.015 4.204 O4 1.259 2.930 0.015 4.204 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 1.261 2.922 0.015 4.198 O10 1.261 2.922 0.015 4.198 O11 1.261 2.922 0.015 4.198 O12 1.261 2.922 0.015 4.198 O13 1.257 2.922 0.013 4.193 O14 1.257 2.922 0.013 4.193 O15 1.257 2.922 0.013 4.193 O16 1.257 2.922 0.013 4.193 O17 1.253 2.936 0.013 4.203 O18 1.253 2.936 0.013 4.203 O19 1.253 2.936 0.013 4.203 O20 1.253 2.936 0.013 4.203 O21 1.260 2.923 0.014 4.197 O22 1.260 2.923 0.014 4.197 O23 1.260 2.923 0.014 4.197 O24 1.260 2.923 0.014 4.197 O25 1.259 2.923 0.015 4.197 O26 1.259 2.923 0.015 4.197 O27 1.259 2.923 0.015 4.197 O28 1.259 2.923 0.015 4.197 O29 1.270 2.898 0.017 4.185 O30 1.270 2.898 0.017 4.185 O31 1.270 2.898 0.017 4.185 O32 1.270 2.898 0.017 4.185 O33 1.242 2.954 0.013 4.209 O34 1.242 2.954 0.013 4.209 O35 1.231 2.994 0.012 4.237 O36 1.231 2.994 0.012 4.237 O37 1.238 2.972 0.012 4.222 O38 1.238 2.972 0.012 4.222 O39 1.238 2.972 0.012 4.222 O40 1.238 2.972 0.012 4.222 O41 1.243 2.964 0.013 4.220 O42 1.243 2.964 0.013 4.220 O43 1.243 2.964 0.013 4.220 O44 1.243 2.964 0.013 4.220 O45 1.232 2.988 0.012 4.232 O46 1.232 2.988 0.012 4.232 O47 1.232 2.988 0.012 4.232 O48 1.232 2.988 0.012 4.232 O49 1.232 2.987 0.012 4.231 O50 1.232 2.987 0.012 4.231 O51 1.232 2.987 0.012 4.231 O52 1.232 2.987 0.012 4.231 O53 1.238 2.965 0.013 4.216 O54 1.238 2.965 0.013 4.216 H1 0.148 0.006 0.000 0.154 H2 0.148 0.006 0.000 0.154 H3 0.145 0.006 0.000 0.151 H4 0.145 0.006 0.000 0.151 H5 0.139 0.006 0.000 0.146 H6 0.139 0.006 0.000 0.146 H7 0.155 0.006 0.000 0.161 H8 0.155 0.006 0.000 0.161 H9 0.141 0.006 0.000 0.147 H10 0.141 0.006 0.000 0.147 H11 0.141 0.006 0.000 0.147 H12 0.141 0.006 0.000 0.147 H13 0.150 0.006 0.000 0.156 H14 0.150 0.006 0.000 0.156 H15 0.150 0.006 0.000 0.156 H16 0.150 0.006 0.000 0.156 H17 0.147 0.006 0.000 0.153 H18 0.147 0.006 0.000 0.153 H19 0.147 0.006 0.000 0.153 H20 0.147 0.006 0.000 0.153 H21 0.151 0.006 0.000 0.157 H22 0.151 0.006 0.000 0.157 H23 0.151 0.006 0.000 0.157 H24 0.151 0.006 0.000 0.157 H25 0.152 0.006 0.000 0.158 H26 0.152 0.006 0.000 0.158 H27 0.152 0.006 0.000 0.158 H28 0.152 0.006 0.000 0.158 H29 0.146 0.006 0.000 0.152 H30 0.146 0.006 0.000 0.152 H31 0.146 0.006 0.000 0.152 H32 0.146 0.006 0.000 0.152 H33 0.148 0.006 0.000 0.154 H34 0.148 0.006 0.000 0.154 H35 0.148 0.006 0.000 0.154 H36 0.148 0.006 0.000 0.154 H37 0.143 0.006 0.000 0.150 H38 0.143 0.006 0.000 0.150 H39 0.143 0.006 0.000 0.150 H40 0.143 0.006 0.000 0.150 H41 0.147 0.006 0.000 0.154 H42 0.147 0.006 0.000 0.154 H43 0.149 0.006 0.000 0.155 H44 0.149 0.006 0.000 0.155 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.859 eV. The valence band (#280) maximum is located near (-0.00 -0.00 0.50), at -0.241 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.619 eV with respect to the Fermi level. The center of the gap is located at 2.189097 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Mon 13 March 2023 at 16:30:11 CST after 116815 s (32:26:55) Entire job completed on Mon 13 March 2023 at 16:30:11 CST after 116815 s (32:26:55) and running 1 tasks.