[Mon Mar 13 16:47:36 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. 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 450.000 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 0.4 per Angstrom, which leads to a 2x2x2 mesh. This corresponds to actual k-spacings of 0.250 x 0.387 x 0.326 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 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: -677.176668 eV for K8Mg8S8Cl8O54H44 cell Initial VASP energy: -677.133230 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.043438 eV gained after 78 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.588334 -677.176668 eV = -32668.800 -65337.600 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.967596 0.082332 20.049928 0.4 b 12.873481 0.013142 12.886623 0.1 c 9.695372 0.035672 9.731044 0.4 alpha 94.284434 -0.018708 94.265726 -0.0 beta 95.527934 -0.041225 95.486709 -0.0 gamma 39.146698 -0.218653 38.928045 -0.6 Volume 1566.041131 6.545086 1572.586218 0.4 Density: 2.065 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: -1.476 MPa = -14.758 bar XX YY ZZ YZ XZ XY Stress: 16.948 -15.119 2.599 -0.000 4.131 -0.000 MPa = 169.483 -151.194 25.985 -0.000 41.310 -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 0.6885 0.0000 0.4179 0.6871 -0.0000 0.4124 K2 0.3115 1.0000 0.5821 0.3129 0.0000 0.5876 K3 0.1916 1.0000 0.9391 0.1935 0.0000 0.9504 K4 0.8084 0.0000 0.0609 0.8065 -0.0000 0.0496 K5 0.8855 0.6111 0.8472 0.8867 0.6092 0.8455 K6 0.5034 0.6111 0.1528 0.5041 0.6092 0.1545 K7 0.1145 0.3889 0.1528 0.1133 0.3908 0.1545 K8 0.4966 0.3889 0.8472 0.4959 0.3908 0.8455 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 0.7558 0.4900 0.2491 0.7563 0.4888 0.2489 Mg6 0.7542 0.4900 0.7509 0.7549 0.4888 0.7511 Mg7 0.2442 0.5100 0.7509 0.2437 0.5112 0.7511 Mg8 0.2458 0.5100 0.2491 0.2451 0.5112 0.2489 S1 0.7692 0.6543 0.5183 0.7697 0.6524 0.5179 S2 0.5765 0.6543 0.4817 0.5779 0.6524 0.4821 S3 0.2308 0.3457 0.4817 0.2303 0.3476 0.4821 S4 0.4235 0.3457 0.5183 0.4221 0.3476 0.5179 S5 0.7333 0.3352 0.9796 0.7327 0.3359 0.9783 S6 0.9315 0.3352 0.0204 0.9314 0.3359 0.0217 S7 0.2667 0.6648 0.0204 0.2673 0.6641 0.0217 S8 0.0685 0.6648 0.9796 0.0686 0.6641 0.9783 Cl1 0.2207 1.0000 0.2781 0.2212 0.0000 0.2858 Cl2 0.7793 0.0000 0.7219 0.7788 -0.0000 0.7142 Cl3 0.1372 1.0000 0.6203 0.1395 0.0000 0.6377 Cl4 0.8628 0.0000 0.3797 0.8605 -0.0000 0.3623 Cl5 0.7918 0.7809 0.1341 0.7912 0.7806 0.1302 Cl6 0.4273 0.7809 0.8659 0.4282 0.7806 0.8698 Cl7 0.2082 0.2191 0.8659 0.2088 0.2194 0.8698 Cl8 0.5727 0.2191 0.1341 0.5718 0.2194 0.1302 O1 0.8396 0.4570 0.9198 0.8402 0.4561 0.9199 O2 0.7034 0.4570 0.0802 0.7037 0.4561 0.0801 O3 0.1604 0.5430 0.0802 0.1598 0.5439 0.0801 O4 0.2966 0.5430 0.9198 0.2963 0.5439 0.9199 O5 0.8095 0.5243 0.4208 0.8097 0.5221 0.4210 O6 0.6662 0.5243 0.5792 0.6682 0.5221 0.5790 O7 0.1905 0.4757 0.5792 0.1903 0.4779 0.5790 O8 0.3338 0.4757 0.4208 0.3318 0.4779 0.4210 O9 0.7636 0.6224 0.6581 0.7640 0.6209 0.6574 O10 0.6140 0.6224 0.3419 0.6151 0.6209 0.3426 O11 0.2364 0.3776 0.3419 0.2360 0.3791 0.3426 O12 0.3860 0.3776 0.6581 0.3849 0.3791 0.6574 O13 0.6616 0.8197 0.4649 0.6620 0.8185 0.4645 O14 0.5187 0.8197 0.5351 0.5196 0.8185 0.5355 O15 0.3384 0.1803 0.5351 0.3380 0.1815 0.5355 O16 0.4813 0.1803 0.4649 0.4804 0.1815 0.4645 O17 0.9890 0.1658 0.9871 0.9894 0.1655 0.9911 O18 0.8452 0.1658 0.0129 0.8451 0.1655 0.0089 O19 0.0110 0.8342 0.0129 0.0106 0.8345 0.0089 O20 0.1548 0.8342 0.9871 0.1549 0.8345 0.9911 O21 0.8930 0.3799 0.1632 0.8918 0.3836 0.1635 O22 0.7271 0.3799 0.8368 0.7247 0.3836 0.8365 O23 0.1070 0.6201 0.8368 0.1082 0.6164 0.8365 O24 0.2729 0.6201 0.1632 0.2753 0.6164 0.1635 O25 0.8398 0.6633 0.5293 0.8402 0.6608 0.5281 O26 0.4969 0.6633 0.4707 0.4990 0.6608 0.4719 O27 0.1602 0.3367 0.4707 0.1598 0.3392 0.4719 O28 0.5031 0.3367 0.5293 0.5010 0.3392 0.5281 O29 0.0069 0.3312 0.0143 0.0066 0.3316 0.0151 O30 0.6619 0.3312 0.9857 0.6617 0.3316 0.9849 O31 0.9931 0.6688 0.9857 0.9934 0.6684 0.9849 O32 0.3381 0.6688 0.0143 0.3383 0.6684 0.0151 O33 0.0680 0.0000 0.3204 0.0706 0.0000 0.3421 O34 0.9320 1.0000 0.6796 0.9294 -0.0000 0.6579 O35 0.5295 1.0000 0.7084 0.5299 -0.0000 0.7070 O36 0.4705 0.0000 0.2916 0.4701 0.0000 0.2930 O37 0.0436 0.3427 0.6485 0.0456 0.3426 0.6504 O38 0.6137 0.3427 0.3515 0.6118 0.3426 0.3496 O39 0.9564 0.6573 0.3515 0.9544 0.6574 0.3496 O40 0.3863 0.6573 0.6485 0.3882 0.6574 0.6504 O41 0.6731 0.7194 0.1805 0.6726 0.7199 0.1809 O42 0.6075 0.7194 0.8195 0.6075 0.7199 0.8191 O43 0.3269 0.2806 0.8195 0.3274 0.2801 0.8191 O44 0.3925 0.2806 0.1805 0.3925 0.2801 0.1809 O45 0.8875 0.2611 0.6734 0.8899 0.2567 0.6775 O46 0.8514 0.2611 0.3266 0.8534 0.2567 0.3225 O47 0.1125 0.7389 0.3266 0.1101 0.7433 0.3225 O48 0.1486 0.7389 0.6734 0.1466 0.7433 0.6775 O49 0.0140 0.3710 0.3391 0.0140 0.3700 0.3415 O50 0.6150 0.3710 0.6609 0.6160 0.3700 0.6585 O51 0.9860 0.6290 0.6609 0.9860 0.6300 0.6585 O52 0.3850 0.6290 0.3391 0.3840 0.6300 0.3415 O53 0.6473 0.0000 0.8484 0.6478 -0.0000 0.8440 O54 0.3527 1.0000 0.1516 0.3522 0.0000 0.1560 H1 0.1093 0.0000 0.2717 0.1110 0.0000 0.2916 H2 0.8907 1.0000 0.7283 0.8890 -0.0000 0.7084 H3 0.0870 0.0000 0.4193 0.0902 0.0000 0.4401 H4 0.9130 1.0000 0.5807 0.9098 -0.0000 0.5599 H5 0.5767 1.0000 0.7545 0.5771 -0.0000 0.7516 H6 0.4233 0.0000 0.2455 0.4229 0.0000 0.2484 H7 0.5019 1.0000 0.7859 0.5030 0.0000 0.7851 H8 0.4981 0.0000 0.2141 0.4970 -0.0000 0.2149 H9 0.0982 0.3025 0.7236 0.0996 0.3033 0.7256 H10 0.5993 0.3025 0.2764 0.5971 0.3033 0.2744 H11 0.9018 0.6975 0.2764 0.9004 0.6967 0.2744 H12 0.4007 0.6975 0.7236 0.4029 0.6967 0.7256 H13 0.0606 0.2486 0.6254 0.0617 0.2488 0.6310 H14 0.6909 0.2486 0.3746 0.6894 0.2488 0.3690 H15 0.9394 0.7514 0.3746 0.9383 0.7512 0.3690 H16 0.3091 0.7514 0.6254 0.3106 0.7512 0.6310 H17 0.7184 0.7187 0.1452 0.7175 0.7185 0.1433 H18 0.5629 0.7187 0.8548 0.5640 0.7185 0.8567 H19 0.2816 0.2813 0.8548 0.2825 0.2815 0.8567 H20 0.4371 0.2813 0.1452 0.4360 0.2815 0.1433 H21 0.6532 0.7755 0.2707 0.6541 0.7753 0.2709 H22 0.5713 0.7755 0.7293 0.5706 0.7753 0.7291 H23 0.3468 0.2245 0.7293 0.3459 0.2247 0.7291 H24 0.4287 0.2245 0.2707 0.4294 0.2247 0.2709 H25 0.9574 0.2044 0.6557 0.9620 0.1967 0.6724 H26 0.8383 0.2044 0.3443 0.8413 0.1967 0.3276 H27 0.0426 0.7956 0.3443 0.0380 0.8033 0.3276 H28 0.1617 0.7956 0.6557 0.1587 0.8033 0.6724 H29 0.8967 0.1741 0.6804 0.8961 0.1723 0.6698 H30 0.9292 0.1741 0.3196 0.9317 0.1723 0.3302 H31 0.1033 0.8259 0.3196 0.1039 0.8277 0.3302 H32 0.0708 0.8259 0.6804 0.0683 0.8277 0.6698 H33 0.0807 0.2513 0.3292 0.0807 0.2497 0.3318 H34 0.6680 0.2513 0.6708 0.6696 0.2497 0.6682 H35 0.9193 0.7487 0.6708 0.9193 0.7503 0.6682 H36 0.3320 0.7487 0.3292 0.3304 0.7503 0.3318 H37 0.9583 0.3938 0.2867 0.9582 0.3939 0.2889 H38 0.6478 0.3938 0.7133 0.6479 0.3939 0.7111 H39 0.0417 0.6062 0.7133 0.0418 0.6061 0.7111 H40 0.3522 0.6062 0.2867 0.3521 0.6061 0.2889 H41 0.6924 0.0000 0.8138 0.6925 -0.0000 0.8086 H42 0.3076 1.0000 0.1862 0.3075 0.0000 0.1914 H43 0.6529 0.0000 0.9501 0.6536 -0.0000 0.9454 H44 0.3471 1.0000 0.0499 0.3464 0.0000 0.0546 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 0.0002 -0.0012 -0.0000 0.0020 K2 0.0001 -0.0000 -0.0002 0.0012 0.0000 -0.0020 K3 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0017 K4 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0017 K5 -0.0002 -0.0000 -0.0001 -0.0046 -0.0000 -0.0006 K6 0.0002 -0.0000 0.0001 0.0046 -0.0000 0.0006 K7 0.0002 0.0000 0.0001 0.0046 0.0000 0.0006 K8 -0.0002 0.0000 -0.0001 -0.0046 0.0000 -0.0006 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 -0.0001 0.0001 0.0002 -0.0006 0.0006 0.0021 Mg6 -0.0000 0.0001 -0.0002 0.0006 0.0006 -0.0021 Mg7 0.0001 -0.0001 -0.0002 0.0006 -0.0006 -0.0021 Mg8 0.0000 -0.0001 0.0002 -0.0006 -0.0006 0.0021 S1 0.0000 -0.0003 -0.0004 -0.0025 -0.0027 -0.0038 S2 0.0003 -0.0003 0.0004 0.0025 -0.0027 0.0038 S3 -0.0000 0.0003 0.0004 0.0025 0.0027 0.0038 S4 -0.0003 0.0003 -0.0004 -0.0025 0.0027 -0.0038 S5 0.0002 0.0002 0.0005 0.0052 0.0020 0.0046 S6 -0.0004 0.0002 -0.0005 -0.0052 0.0020 -0.0046 S7 -0.0002 -0.0002 -0.0005 -0.0052 -0.0020 -0.0046 S8 0.0004 -0.0002 0.0005 0.0052 -0.0020 0.0046 Cl1 -0.0000 0.0000 0.0003 -0.0009 -0.0000 0.0033 Cl2 0.0000 -0.0000 -0.0003 0.0009 0.0000 -0.0033 Cl3 -0.0000 0.0000 0.0006 -0.0012 -0.0000 0.0058 Cl4 0.0000 -0.0000 -0.0006 0.0012 0.0000 -0.0058 Cl5 -0.0001 0.0001 0.0003 -0.0014 0.0008 0.0030 Cl6 0.0000 0.0001 -0.0003 0.0014 0.0008 -0.0030 Cl7 0.0001 -0.0001 -0.0003 0.0014 -0.0008 -0.0030 Cl8 -0.0000 -0.0001 0.0003 -0.0014 -0.0008 0.0030 O1 0.0002 -0.0001 -0.0002 0.0036 -0.0010 -0.0024 O2 -0.0001 -0.0001 0.0002 -0.0036 -0.0010 0.0024 O3 -0.0002 0.0001 0.0002 -0.0036 0.0010 0.0024 O4 0.0001 0.0001 -0.0002 0.0036 0.0010 -0.0024 O5 0.0004 -0.0009 -0.0008 0.0006 -0.0071 -0.0079 O6 0.0004 -0.0009 0.0008 -0.0006 -0.0071 0.0079 O7 -0.0004 0.0009 0.0008 -0.0006 0.0071 0.0079 O8 -0.0004 0.0009 -0.0008 0.0006 0.0071 -0.0079 O9 0.0001 0.0002 0.0006 0.0048 0.0020 0.0057 O10 -0.0004 0.0002 -0.0006 -0.0048 0.0020 -0.0057 O11 -0.0001 -0.0002 -0.0006 -0.0048 -0.0020 -0.0057 O12 0.0004 -0.0002 0.0006 0.0048 -0.0020 0.0057 O13 -0.0007 0.0012 -0.0000 -0.0027 0.0098 -0.0003 O14 -0.0005 0.0012 0.0000 0.0027 0.0098 0.0003 O15 0.0007 -0.0012 0.0000 0.0027 -0.0098 0.0003 O16 0.0005 -0.0012 -0.0000 -0.0027 -0.0098 -0.0003 O17 0.0002 0.0001 -0.0001 0.0052 0.0007 -0.0006 O18 -0.0003 0.0001 0.0001 -0.0052 0.0007 0.0006 O19 -0.0002 -0.0001 0.0001 -0.0052 -0.0007 0.0006 O20 0.0003 -0.0001 -0.0001 0.0052 -0.0007 -0.0006 O21 0.0005 -0.0005 -0.0004 0.0063 -0.0041 -0.0037 O22 -0.0000 -0.0005 0.0004 -0.0063 -0.0041 0.0037 O23 -0.0005 0.0005 0.0004 -0.0063 0.0041 0.0037 O24 0.0000 0.0005 -0.0004 0.0063 0.0041 -0.0037 O25 0.0001 0.0001 0.0006 0.0017 0.0007 0.0053 O26 -0.0002 0.0001 -0.0006 -0.0017 0.0007 -0.0053 O27 -0.0001 -0.0001 -0.0006 -0.0017 -0.0007 -0.0053 O28 0.0002 -0.0001 0.0006 0.0017 -0.0007 0.0053 O29 -0.0002 -0.0005 0.0001 -0.0095 -0.0038 0.0011 O30 0.0007 -0.0005 -0.0001 0.0095 -0.0038 -0.0011 O31 0.0002 0.0005 -0.0001 0.0095 0.0038 -0.0011 O32 -0.0007 0.0005 0.0001 -0.0095 0.0038 0.0011 O33 -0.0004 0.0000 0.0016 -0.0098 -0.0000 0.0157 maximum gradient = 0.0185 O34 0.0004 -0.0000 -0.0016 0.0098 0.0000 -0.0157 O35 -0.0003 0.0000 0.0001 -0.0055 -0.0000 0.0007 O36 0.0003 -0.0000 -0.0001 0.0055 0.0000 -0.0007 O37 -0.0001 0.0002 -0.0002 0.0004 0.0019 -0.0016 O38 -0.0001 0.0002 0.0002 -0.0004 0.0019 0.0016 O39 0.0001 -0.0002 0.0002 -0.0004 -0.0019 0.0016 O40 0.0001 -0.0002 -0.0002 0.0004 -0.0019 -0.0016 O41 -0.0003 0.0001 -0.0004 -0.0044 0.0011 -0.0034 O42 0.0002 0.0001 0.0004 0.0044 0.0011 0.0034 O43 0.0003 -0.0001 0.0004 0.0044 -0.0011 0.0034 O44 -0.0002 -0.0001 -0.0004 -0.0044 -0.0011 -0.0034 O45 -0.0005 0.0010 -0.0004 0.0014 0.0082 -0.0035 O46 -0.0006 0.0010 0.0004 -0.0014 0.0082 0.0035 O47 0.0005 -0.0010 0.0004 -0.0014 -0.0082 0.0035 O48 0.0006 -0.0010 -0.0004 0.0014 -0.0082 -0.0035 O49 0.0003 -0.0001 0.0002 0.0043 -0.0008 0.0024 O50 -0.0002 -0.0001 -0.0002 -0.0043 -0.0008 -0.0024 O51 -0.0003 0.0001 -0.0002 -0.0043 0.0008 -0.0024 O52 0.0002 0.0001 0.0002 0.0043 0.0008 0.0024 O53 -0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0025 O54 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0025 H1 0.0002 0.0000 0.0007 0.0041 -0.0000 0.0066 H2 -0.0002 -0.0000 -0.0007 -0.0041 0.0000 -0.0066 H3 -0.0005 0.0000 0.0004 -0.0100 -0.0000 0.0041 H4 0.0005 -0.0000 -0.0004 0.0100 0.0000 -0.0041 H5 -0.0001 0.0000 0.0002 -0.0027 -0.0000 0.0015 H6 0.0001 -0.0000 -0.0002 0.0027 0.0000 -0.0015 H7 0.0002 0.0000 0.0003 0.0029 -0.0000 0.0025 H8 -0.0002 -0.0000 -0.0003 -0.0029 0.0000 -0.0025 H9 0.0001 0.0000 0.0002 0.0017 0.0001 0.0019 H10 -0.0001 0.0000 -0.0002 -0.0017 0.0001 -0.0019 H11 -0.0001 -0.0000 -0.0002 -0.0017 -0.0001 -0.0019 H12 0.0001 -0.0000 0.0002 0.0017 -0.0001 0.0019 H13 -0.0000 -0.0001 0.0004 -0.0018 -0.0008 0.0042 H14 0.0001 -0.0001 -0.0004 0.0018 -0.0008 -0.0042 H15 0.0000 0.0001 -0.0004 0.0018 0.0008 -0.0042 H16 -0.0001 0.0001 0.0004 -0.0018 0.0008 0.0042 H17 0.0003 -0.0003 0.0004 0.0023 -0.0028 0.0038 H18 0.0000 -0.0003 -0.0004 -0.0023 -0.0028 -0.0038 H19 -0.0003 0.0003 -0.0004 -0.0023 0.0028 -0.0038 H20 -0.0000 0.0003 0.0004 0.0023 0.0028 0.0038 H21 -0.0002 -0.0002 0.0001 -0.0053 -0.0017 0.0008 H22 0.0004 -0.0002 -0.0001 0.0053 -0.0017 -0.0008 H23 0.0002 0.0002 -0.0001 0.0053 0.0017 -0.0008 H24 -0.0004 0.0002 0.0001 -0.0053 0.0017 0.0008 H25 -0.0001 -0.0001 -0.0002 -0.0026 -0.0006 -0.0023 H26 0.0002 -0.0001 0.0002 0.0026 -0.0006 0.0023 H27 0.0001 0.0001 0.0002 0.0026 0.0006 0.0023 H28 -0.0002 0.0001 -0.0002 -0.0026 0.0006 -0.0023 H29 0.0004 -0.0001 -0.0003 0.0060 -0.0011 -0.0034 H30 -0.0002 -0.0001 0.0003 -0.0060 -0.0011 0.0034 H31 -0.0004 0.0001 0.0003 -0.0060 0.0011 0.0034 H32 0.0002 0.0001 -0.0003 0.0060 0.0011 -0.0034 H33 -0.0001 0.0003 -0.0001 0.0004 0.0021 -0.0009 H34 -0.0001 0.0003 0.0001 -0.0004 0.0021 0.0009 H35 0.0001 -0.0003 0.0001 -0.0004 -0.0021 0.0009 H36 0.0001 -0.0003 -0.0001 0.0004 -0.0021 -0.0009 H37 0.0001 0.0001 -0.0001 0.0019 0.0004 -0.0012 H38 -0.0001 0.0001 0.0001 -0.0019 0.0004 0.0012 H39 -0.0001 -0.0001 0.0001 -0.0019 -0.0004 0.0012 H40 0.0001 -0.0001 -0.0001 0.0019 -0.0004 -0.0012 H41 0.0001 -0.0000 -0.0004 0.0015 0.0000 -0.0036 H42 -0.0001 0.0000 0.0004 -0.0015 -0.0000 0.0036 H43 0.0002 -0.0000 -0.0001 0.0041 0.0000 -0.0011 H44 -0.0002 0.0000 0.0001 -0.0041 -0.0000 0.0011 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.029 6.007 0.205 8.241 K2 2.029 6.007 0.205 8.241 K3 2.054 6.059 0.277 8.390 K4 2.054 6.059 0.277 8.390 K5 2.033 6.022 0.227 8.283 K6 2.033 6.022 0.227 8.283 K7 2.033 6.022 0.227 8.283 K8 2.033 6.022 0.227 8.283 Mg1 0.247 0.379 0.254 0.880 Mg2 0.252 0.374 0.248 0.875 Mg3 0.256 0.391 0.257 0.904 Mg4 0.256 0.391 0.257 0.904 Mg5 0.244 0.369 0.243 0.856 Mg6 0.244 0.369 0.243 0.856 Mg7 0.244 0.369 0.243 0.856 Mg8 0.244 0.369 0.243 0.856 S1 1.047 1.900 0.823 3.770 S2 1.047 1.900 0.823 3.770 S3 1.047 1.900 0.823 3.770 S4 1.047 1.900 0.823 3.770 S5 1.048 1.901 0.825 3.774 S6 1.048 1.901 0.825 3.774 S7 1.048 1.901 0.825 3.774 S8 1.048 1.901 0.825 3.774 Cl1 1.318 2.859 0.003 4.180 Cl2 1.318 2.859 0.003 4.180 Cl3 1.318 2.853 0.003 4.174 Cl4 1.318 2.853 0.003 4.174 Cl5 1.318 2.857 0.003 4.177 Cl6 1.318 2.857 0.003 4.177 Cl7 1.318 2.857 0.003 4.177 Cl8 1.318 2.857 0.003 4.177 O1 1.259 2.929 0.015 4.203 O2 1.259 2.929 0.015 4.203 O3 1.259 2.929 0.015 4.203 O4 1.259 2.929 0.015 4.203 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 1.260 2.921 0.015 4.197 O10 1.260 2.921 0.015 4.197 O11 1.260 2.921 0.015 4.197 O12 1.260 2.921 0.015 4.197 O13 1.257 2.921 0.013 4.192 O14 1.257 2.921 0.013 4.192 O15 1.257 2.921 0.013 4.192 O16 1.257 2.921 0.013 4.192 O17 1.253 2.937 0.013 4.203 O18 1.253 2.937 0.013 4.203 O19 1.253 2.937 0.013 4.203 O20 1.253 2.937 0.013 4.203 O21 1.260 2.923 0.015 4.197 O22 1.260 2.923 0.015 4.197 O23 1.260 2.923 0.015 4.197 O24 1.260 2.923 0.015 4.197 O25 1.259 2.923 0.014 4.197 O26 1.259 2.923 0.014 4.197 O27 1.259 2.923 0.014 4.197 O28 1.259 2.923 0.014 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 2.955 0.013 4.210 O34 1.242 2.955 0.013 4.210 O35 1.231 2.995 0.012 4.238 O36 1.231 2.995 0.012 4.238 O37 1.237 2.973 0.012 4.222 O38 1.237 2.973 0.012 4.222 O39 1.237 2.973 0.012 4.222 O40 1.237 2.973 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 2.987 0.012 4.231 O46 1.232 2.987 0.012 4.231 O47 1.232 2.987 0.012 4.231 O48 1.232 2.987 0.012 4.231 O49 1.232 2.988 0.012 4.232 O50 1.232 2.988 0.012 4.232 O51 1.232 2.988 0.012 4.232 O52 1.232 2.988 0.012 4.232 O53 1.238 2.964 0.013 4.215 O54 1.238 2.964 0.013 4.215 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.146 0.006 0.000 0.152 H4 0.146 0.006 0.000 0.152 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 0.151 0.006 0.000 0.158 H26 0.151 0.006 0.000 0.158 H27 0.151 0.006 0.000 0.158 H28 0.151 0.006 0.000 0.158 H29 0.145 0.006 0.000 0.151 H30 0.145 0.006 0.000 0.151 H31 0.145 0.006 0.000 0.151 H32 0.145 0.006 0.000 0.151 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 0.144 0.006 0.000 0.150 H38 0.144 0.006 0.000 0.150 H39 0.144 0.006 0.000 0.150 H40 0.144 0.006 0.000 0.150 H41 0.148 0.006 0.000 0.154 H42 0.148 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 4.826 eV. The valence band (#280) maximum is located near (0.00 -0.00 0.50), at -0.320 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.506 eV with respect to the Fermi level. The center of the gap is located at 2.093382 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Tue 14 March 2023 at 09:49:41 CST after 61320 s (17:02:00) Entire job completed on Tue 14 March 2023 at 09:49:41 CST after 61320 s (17:02:00) and running 1 tasks.