[Fri May 19 09:58:23 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 'normal' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-04 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 0.327 x 0.391 x 0.273 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 0.05 eV/Ang Number of steps is 800 ========================================== 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 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -677.566744 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -668.481504 eV Van der Waals: -9.085240 eV Initial VASP energy: -657.970900 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -19.595844 eV gained after 402 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.783372 -677.566744 eV = -32687.618 -65375.237 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 23.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 3545.752260 Ang^3 Density: 0.916 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: -12.000 MPa = -120.000 bar XX YY ZZ YZ XZ XY Stress: 143.176 -191.694 84.625 -0.000 36.180 -0.000 MPa = 1.432 -1.917 0.846 -0.000 0.362 -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 0.8710 0.5000 0.1688 0.8470 0.5000 0.1622 K2 0.4898 0.5000 0.2672 0.4736 0.5000 0.2810 K3 0.5821 0.8075 0.2635 0.5675 0.8304 0.2754 K4 0.5821 0.1925 0.2635 0.5675 0.1696 0.2754 Mg1 0.9375 0.7500 0.2165 0.9251 0.7421 0.2290 Mg2 0.9375 0.2500 0.2165 0.9251 0.2579 0.2290 Mg3 0.2540 0.2502 0.0002 0.2105 0.2171 0.0641 Mg4 0.2540 0.7498 0.0002 0.2105 0.7829 0.0641 S1 0.8810 0.8289 0.3488 0.8792 0.8213 0.3535 S2 0.8810 0.1711 0.3488 0.8792 0.1787 0.3535 S3 0.3872 0.6711 0.3475 0.3967 0.6777 0.3547 S4 0.3872 0.3289 0.3475 0.3967 0.3223 0.3547 Cl1 0.1538 0.5000 0.2524 0.1543 0.5000 0.2335 Cl2 0.8006 0.5000 0.3093 0.7958 0.5000 0.2994 Cl3 0.2876 0.8887 0.2743 0.2396 0.8788 0.2496 Cl4 0.2876 0.1113 0.2743 0.2396 0.1212 0.2496 O1 0.4718 0.7404 0.3713 0.4861 0.7480 0.3813 O2 0.4718 0.2596 0.3713 0.4861 0.2520 0.3813 O3 0.9683 0.7597 0.3702 0.8740 0.7293 0.3686 O4 0.9683 0.2403 0.3702 0.8740 0.2707 0.3686 O5 0.7350 0.8175 0.3681 0.7383 0.8522 0.3747 O6 0.7350 0.1825 0.3681 0.7383 0.1478 0.3747 O7 0.9371 0.9105 0.3705 0.9940 0.8649 0.3807 O8 0.9371 0.0895 0.3705 0.9940 0.1351 0.3807 O9 0.4407 0.5901 0.3723 0.4299 0.5993 0.3859 O10 0.4407 0.4099 0.3723 0.4299 0.4007 0.3859 O11 0.2382 0.6836 0.3650 0.2496 0.7020 0.3597 O12 0.2382 0.3164 0.3650 0.2496 0.2980 0.3597 O13 0.8879 0.8333 0.2840 0.8828 0.8304 0.2883 O14 0.8879 0.1667 0.2840 0.8828 0.1696 0.2883 O15 0.4020 0.6677 0.2838 0.4418 0.6709 0.2928 O16 0.4020 0.3323 0.2838 0.4418 0.3291 0.2928 O17 0.1812 0.5000 0.3920 -0.1552 0.5000 0.4277 O18 0.1971 0.5000 0.0326 0.2531 0.5000 -0.0131 O19 0.7830 0.6712 0.2478 0.7532 0.6772 0.2476 O20 0.7830 0.3288 0.2478 0.7532 0.3228 0.2476 O21 0.2049 0.8638 0.4016 0.2900 0.8767 0.4143 O22 0.2049 0.1362 0.4016 0.2900 0.1233 0.4143 O23 0.7113 0.6378 0.4072 0.6635 0.6285 0.4434 O24 0.7113 0.3622 0.4072 0.6635 0.3715 0.4434 O25 0.0855 0.6865 0.2622 0.0864 0.6833 0.2662 O26 0.0855 0.3135 0.2622 0.0864 0.3167 0.2662 O27 0.3014 0.5000 0.1367 0.2839 0.5000 0.1180 H1 0.1729 0.5000 0.3495 -0.0584 0.5000 0.4402 H2 0.0867 0.5000 0.4077 -0.1539 0.5000 0.3840 H3 0.2271 0.5000 0.0740 0.3553 0.5000 -0.0046 H4 0.2838 0.5000 0.0102 0.2390 0.5000 -0.0547 H5 0.7141 0.6529 0.2179 0.6907 0.6561 0.2153 H6 0.7141 0.3471 0.2179 0.6907 0.3439 0.2153 H7 0.8002 0.6209 0.2717 0.7659 0.6280 0.2732 H8 0.8002 0.3791 0.2717 0.7659 0.3720 0.2732 H9 0.2585 0.8617 0.3646 0.3663 0.8374 0.4076 H10 0.2585 0.1383 0.3646 0.3663 0.1626 0.4076 H11 0.1169 0.8912 0.3906 0.2070 0.8426 0.4078 H12 0.1169 0.1088 0.3906 0.2070 0.1574 0.4078 H13 0.7931 0.6362 0.3816 0.7358 0.5841 0.4411 H14 0.7931 0.3638 0.3816 0.7358 0.4159 0.4411 H15 0.6376 0.6057 0.3880 0.5734 0.6053 0.4276 H16 0.6376 0.3943 0.3880 0.5734 0.3947 0.4276 H17 0.0952 0.6253 0.2585 0.0950 0.6223 0.2604 H18 0.0952 0.3747 0.2585 0.0950 0.3777 0.2604 H19 0.1251 0.6991 0.3006 0.1386 0.6959 0.3033 H20 0.1251 0.3009 0.3006 0.1386 0.3041 0.3033 H21 0.2594 0.5000 0.1764 0.2539 0.5000 0.1598 H22 0.4032 0.5000 0.1397 0.3856 0.5000 0.1162 K5 0.0040 0.0000 0.2642 0.1530 0.0000 0.3557 K6 0.3852 0.0000 0.1658 0.3147 0.0000 0.1429 K7 0.2929 0.3075 0.1696 0.3270 0.2963 0.1951 K8 0.2929 0.6925 0.1696 0.3270 0.7037 0.1951 Mg7 1.0000 0.5000 0.0017 0.1405 0.5000 0.0578 Mg9 0.5000 0.0000 0.0017 0.6297 0.0000 0.0615 Mg13 0.6210 0.7502 0.4328 0.6815 0.7371 0.4040 Mg14 0.6210 0.2498 0.4328 0.6815 0.2629 0.4040 S5 0.9940 0.3289 0.0843 0.0298 0.3332 0.0947 S6 0.9940 0.6711 0.0843 0.0298 0.6668 0.0947 S7 0.4878 0.1711 0.0855 0.5210 0.1708 0.0942 S8 0.4878 0.8289 0.0855 0.5210 0.8292 0.0942 Cl5 0.7212 0.0000 0.1807 0.7356 0.0000 0.1543 Cl6 0.0744 0.0000 0.1238 0.0566 0.0000 0.0253 Cl7 0.5874 0.3887 0.1588 0.5780 0.3928 0.1552 Cl8 0.5874 0.6113 0.1588 0.5780 0.6072 0.1552 O28 0.4032 0.2404 0.0618 0.4182 0.2334 0.0714 O29 0.4032 0.7596 0.0618 0.4182 0.7666 0.0714 O30 0.9067 0.2597 0.0628 0.9958 0.2602 0.0577 O31 0.9067 0.7403 0.0628 0.9958 0.7398 0.0577 O32 0.1400 0.3175 0.0649 0.1868 0.3321 0.0997 O33 0.1400 0.6825 0.0649 0.1868 0.6679 0.0997 O34 0.9379 0.4105 0.0625 0.9913 0.4141 0.0669 O35 0.9379 0.5895 0.0625 0.9913 0.5859 0.0669 O36 0.4343 0.0901 0.0608 0.4907 0.0903 0.0591 O37 0.4343 0.9099 0.0608 0.4907 0.9097 0.0591 O38 0.6368 0.1836 0.0681 0.6651 0.1956 0.0835 O39 0.6368 0.8164 0.0681 0.6651 0.8044 0.0835 O40 0.9871 0.3333 0.1491 0.9639 0.3297 0.1528 O41 0.9871 0.6667 0.1491 0.9639 0.6703 0.1528 O42 0.4730 0.1677 0.1493 0.4894 0.1530 0.1557 O43 0.4730 0.8323 0.1493 0.4894 0.8470 0.1557 O44 0.6938 0.0000 0.0410 0.7600 0.0000 -0.0039 O45 0.6779 0.0000 0.4005 0.5523 0.0000 0.4542 O46 0.0920 0.1712 0.1852 0.1454 0.1477 0.1316 O47 0.0920 0.8288 0.1852 0.1454 0.8523 0.1316 O48 0.6701 0.3638 0.0315 0.4848 0.4069 0.0231 O49 0.6701 0.6362 0.0315 0.4848 0.5931 0.0231 O50 0.1637 0.1378 0.0259 0.2453 0.1411 -0.0034 O51 0.1637 0.8622 0.0259 0.2453 0.8589 -0.0034 O52 0.7895 0.1865 0.1709 0.8678 0.1721 0.1656 O53 0.7895 0.8135 0.1709 0.8678 0.8279 0.1656 O54 0.5736 0.0000 0.2964 0.5298 0.0000 0.2634 H23 0.7021 0.0000 0.0836 0.8649 0.0000 0.0028 H24 0.7883 0.0000 0.0254 0.7429 0.0000 -0.0454 H25 0.6479 0.0000 0.3591 0.6058 0.0000 0.4183 H26 0.5912 0.0000 0.4228 0.4548 0.0000 0.4424 H27 0.1609 0.1529 0.2152 0.1817 0.1407 0.1735 H28 0.1609 0.8471 0.2152 0.1817 0.8593 0.1735 H29 0.0748 0.1209 0.1614 0.0426 0.1493 0.1356 H30 0.0748 0.8791 0.1614 0.0426 0.8507 0.1356 H31 0.6165 0.3617 0.0685 0.4580 0.3487 0.0289 H32 0.6165 0.6383 0.0685 0.4580 0.6513 0.0289 H33 0.7581 0.3912 0.0425 0.5422 0.4161 0.0579 H34 0.7581 0.6088 0.0425 0.5422 0.5839 0.0579 H35 0.0819 0.1362 0.0515 0.1792 0.0926 -0.0030 H36 0.0819 0.8638 0.0515 0.1792 0.9074 -0.0030 H37 0.2374 0.1057 0.0451 0.3385 0.1177 0.0046 H38 0.2374 0.8943 0.0451 0.3385 0.8823 0.0046 H39 0.7798 0.1253 0.1746 0.8340 0.1156 0.1751 H40 0.7798 0.8747 0.1746 0.8340 0.8844 0.1751 H41 0.7499 0.1991 0.1325 0.8044 0.1902 0.1333 H42 0.7499 0.8009 0.1325 0.8044 0.8098 0.1333 H43 0.6156 0.0000 0.2567 0.5705 0.0000 0.2242 H44 0.4718 0.0000 0.2933 0.4283 0.0000 0.2587 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0004 0.0000 0.0003 0.0036 0.0000 0.0067 K2 0.0003 0.0000 0.0002 0.0027 0.0000 0.0052 K3 0.0004 -0.0000 -0.0004 0.0041 -0.0004 -0.0082 K4 0.0004 0.0000 -0.0004 0.0041 0.0004 -0.0082 Mg1 0.0009 -0.0004 -0.0003 0.0085 -0.0056 -0.0069 Mg2 0.0009 0.0004 -0.0003 0.0085 0.0056 -0.0069 Mg3 0.0004 -0.0010 -0.0000 0.0038 -0.0156 -0.0002 Mg4 0.0004 0.0010 -0.0000 0.0038 0.0156 -0.0002 S1 0.0004 -0.0003 -0.0002 0.0038 -0.0042 -0.0054 S2 0.0004 0.0003 -0.0002 0.0038 0.0042 -0.0054 S3 0.0006 0.0016 0.0003 0.0061 0.0258 0.0070 S4 0.0006 -0.0016 0.0003 0.0061 -0.0258 0.0070 Cl1 0.0001 0.0000 0.0003 0.0008 0.0000 0.0065 Cl2 -0.0008 0.0000 0.0001 -0.0074 0.0000 0.0025 Cl3 0.0003 0.0002 -0.0001 0.0026 0.0038 -0.0028 Cl4 0.0003 -0.0002 -0.0001 0.0026 -0.0038 -0.0028 O1 0.0025 0.0004 0.0001 0.0235 0.0056 0.0021 O2 0.0025 -0.0004 0.0001 0.0235 -0.0056 0.0021 O3 0.0006 0.0011 -0.0002 0.0058 0.0181 -0.0041 O4 0.0006 -0.0011 -0.0002 0.0058 -0.0181 -0.0041 O5 -0.0004 0.0004 -0.0000 -0.0043 0.0069 -0.0003 O6 -0.0004 -0.0004 -0.0000 -0.0043 -0.0069 -0.0003 O7 0.0005 -0.0013 0.0007 0.0046 -0.0214 0.0171 O8 0.0005 0.0013 0.0007 0.0046 0.0214 0.0171 O9 -0.0025 0.0013 -0.0000 -0.0244 0.0214 -0.0001 O10 -0.0025 -0.0013 -0.0000 -0.0244 -0.0214 -0.0001 O11 0.0013 -0.0013 -0.0012 0.0125 -0.0201 -0.0273 O12 0.0013 0.0013 -0.0012 0.0125 0.0201 -0.0273 O13 -0.0019 -0.0008 -0.0007 -0.0187 -0.0136 -0.0150 O14 -0.0019 0.0008 -0.0007 -0.0187 0.0136 -0.0150 O15 -0.0026 -0.0003 0.0008 -0.0249 -0.0051 0.0177 O16 -0.0026 0.0003 0.0008 -0.0249 0.0051 0.0177 O17 -0.0023 0.0000 -0.0002 -0.0224 0.0000 -0.0040 O18 0.0023 0.0000 0.0004 0.0219 0.0000 0.0089 O19 -0.0006 0.0004 0.0004 -0.0055 0.0068 0.0089 O20 -0.0006 -0.0004 0.0004 -0.0055 -0.0068 0.0089 O21 0.0004 0.0006 0.0003 0.0041 0.0100 0.0059 O22 0.0004 -0.0006 0.0003 0.0041 -0.0100 0.0059 O23 -0.0021 0.0014 0.0000 -0.0206 0.0219 0.0008 O24 -0.0021 -0.0014 0.0000 -0.0206 -0.0219 0.0008 O25 0.0008 0.0001 0.0001 0.0075 0.0015 0.0028 O26 0.0008 -0.0001 0.0001 0.0075 -0.0015 0.0028 O27 -0.0004 0.0000 0.0002 -0.0042 0.0000 0.0049 H1 -0.0014 0.0000 0.0002 -0.0139 0.0000 0.0052 H2 -0.0002 0.0000 -0.0000 -0.0022 0.0000 -0.0000 H3 -0.0000 0.0000 -0.0006 -0.0003 0.0000 -0.0136 H4 0.0005 0.0000 -0.0001 0.0046 0.0000 -0.0017 H5 0.0010 -0.0002 0.0002 0.0097 -0.0027 0.0042 H6 0.0010 0.0002 0.0002 0.0097 0.0027 0.0042 H7 0.0011 0.0003 0.0001 0.0105 0.0045 0.0034 H8 0.0011 -0.0003 0.0001 0.0105 -0.0045 0.0034 H9 0.0003 -0.0001 -0.0001 0.0028 -0.0021 -0.0032 H10 0.0003 0.0001 -0.0001 0.0028 0.0021 -0.0032 H11 -0.0001 0.0001 0.0000 -0.0013 0.0023 0.0008 H12 -0.0001 -0.0001 0.0000 -0.0013 -0.0023 0.0008 H13 0.0018 0.0007 0.0003 0.0177 0.0119 0.0078 H14 0.0018 -0.0007 0.0003 0.0177 -0.0119 0.0078 H15 -0.0017 0.0012 0.0008 -0.0161 0.0192 0.0193 H16 -0.0017 -0.0012 0.0008 -0.0161 -0.0192 0.0193 H17 -0.0001 -0.0004 -0.0002 -0.0010 -0.0061 -0.0038 H18 -0.0001 0.0004 -0.0002 -0.0010 0.0061 -0.0038 H19 -0.0009 0.0001 0.0003 -0.0088 0.0013 0.0062 H20 -0.0009 -0.0001 0.0003 -0.0088 -0.0013 0.0062 H21 0.0012 0.0000 -0.0002 0.0113 0.0000 -0.0049 H22 0.0011 0.0000 0.0002 0.0104 0.0000 0.0042 K5 0.0004 0.0000 -0.0000 0.0036 0.0000 -0.0009 K6 0.0006 0.0000 -0.0005 0.0059 0.0000 -0.0109 K7 0.0003 -0.0004 -0.0001 0.0025 -0.0057 -0.0019 K8 0.0003 0.0004 -0.0001 0.0025 0.0057 -0.0019 Mg7 -0.0036 0.0000 0.0010 -0.0342 0.0000 0.0227 Mg9 -0.0021 0.0000 -0.0001 -0.0198 0.0000 -0.0023 Mg13 0.0006 -0.0012 0.0002 0.0056 -0.0190 0.0036 Mg14 0.0006 0.0012 0.0002 0.0056 0.0190 0.0036 S5 -0.0028 0.0005 0.0002 -0.0266 0.0076 0.0050 S6 -0.0028 -0.0005 0.0002 -0.0266 -0.0076 0.0050 S7 0.0021 -0.0015 -0.0015 0.0197 -0.0243 -0.0349 maximum gradient = 0.0469 S8 0.0021 0.0015 -0.0015 0.0197 0.0243 -0.0349 Cl5 0.0002 0.0000 0.0003 0.0023 0.0000 0.0059 Cl6 0.0000 0.0000 0.0004 0.0001 0.0000 0.0087 Cl7 0.0002 0.0001 0.0000 0.0017 0.0008 0.0005 Cl8 0.0002 -0.0001 0.0000 0.0017 -0.0008 0.0005 O28 0.0002 0.0015 -0.0005 0.0022 0.0236 -0.0108 O29 0.0002 -0.0015 -0.0005 0.0022 -0.0236 -0.0108 O30 0.0039 -0.0005 -0.0003 0.0375 -0.0081 -0.0062 O31 0.0039 0.0005 -0.0003 0.0375 0.0081 -0.0062 O32 -0.0029 -0.0001 0.0003 -0.0276 -0.0018 0.0060 O33 -0.0029 0.0001 0.0003 -0.0276 0.0018 0.0060 O34 0.0008 0.0019 -0.0002 0.0072 0.0308 -0.0052 O35 0.0008 -0.0019 -0.0002 0.0072 -0.0308 -0.0052 O36 0.0003 0.0007 0.0003 0.0027 0.0111 0.0073 O37 0.0003 -0.0007 0.0003 0.0027 -0.0111 0.0073 O38 -0.0004 0.0006 -0.0004 -0.0042 0.0102 -0.0097 O39 -0.0004 -0.0006 -0.0004 -0.0042 -0.0102 -0.0097 O40 0.0001 0.0000 0.0011 0.0009 0.0003 0.0262 O41 0.0001 -0.0000 0.0011 0.0009 -0.0003 0.0262 O42 -0.0011 -0.0011 0.0003 -0.0105 -0.0171 0.0058 O43 -0.0011 0.0011 0.0003 -0.0105 0.0171 0.0058 O44 0.0033 0.0000 -0.0002 0.0318 0.0000 -0.0055 O45 -0.0009 0.0000 0.0000 -0.0088 0.0000 0.0007 O46 0.0010 -0.0001 0.0008 0.0096 -0.0015 0.0186 O47 0.0010 0.0001 0.0008 0.0096 0.0015 0.0186 O48 -0.0010 -0.0003 0.0003 -0.0098 -0.0049 0.0060 O49 -0.0010 0.0003 0.0003 -0.0098 0.0049 0.0060 O50 0.0003 0.0006 -0.0004 0.0025 0.0092 -0.0087 O51 0.0003 -0.0006 -0.0004 0.0025 -0.0092 -0.0087 O52 -0.0005 -0.0008 -0.0003 -0.0044 -0.0121 -0.0063 O53 -0.0005 0.0008 -0.0003 -0.0044 0.0121 -0.0063 O54 -0.0002 0.0000 -0.0001 -0.0022 0.0000 -0.0030 H23 -0.0025 0.0000 -0.0008 -0.0238 0.0000 -0.0189 H24 0.0006 0.0000 0.0001 0.0055 0.0000 0.0031 H25 0.0006 0.0000 0.0001 0.0060 0.0000 0.0023 H26 -0.0006 0.0000 0.0003 -0.0057 0.0000 0.0071 H27 0.0013 0.0001 -0.0006 0.0129 0.0022 -0.0145 H28 0.0013 -0.0001 -0.0006 0.0129 -0.0022 -0.0145 H29 -0.0010 0.0000 -0.0004 -0.0099 0.0007 -0.0090 H30 -0.0010 -0.0000 -0.0004 -0.0099 -0.0007 -0.0090 H31 0.0003 -0.0003 -0.0004 0.0033 -0.0047 -0.0093 H32 0.0003 0.0003 -0.0004 0.0033 0.0047 -0.0093 H33 0.0016 0.0006 -0.0001 0.0151 0.0103 -0.0027 H34 0.0016 -0.0006 -0.0001 0.0151 -0.0103 -0.0027 H35 -0.0000 0.0000 0.0001 -0.0003 0.0002 0.0026 H36 -0.0000 -0.0000 0.0001 -0.0003 -0.0002 0.0026 H37 -0.0008 0.0000 -0.0001 -0.0074 0.0000 -0.0022 H38 -0.0008 -0.0000 -0.0001 -0.0074 -0.0000 -0.0022 H39 -0.0004 0.0000 -0.0001 -0.0042 0.0003 -0.0018 H40 -0.0004 -0.0000 -0.0001 -0.0042 -0.0003 -0.0018 H41 0.0001 0.0001 0.0001 0.0009 0.0015 0.0014 H42 0.0001 -0.0001 0.0001 0.0009 -0.0015 0.0014 H43 -0.0015 0.0000 0.0003 -0.0143 0.0000 0.0065 H44 0.0006 0.0000 -0.0004 0.0057 0.0000 -0.0081 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.041 6.028 0.232 8.301 K2 2.043 6.034 0.240 8.316 K3 2.041 6.035 0.246 8.322 K4 2.041 6.035 0.246 8.322 Mg1 0.269 0.396 0.255 0.920 Mg2 0.269 0.396 0.255 0.920 Mg3 0.283 0.416 0.268 0.967 Mg4 0.283 0.416 0.268 0.967 S1 1.055 1.900 0.802 3.757 S2 1.055 1.900 0.802 3.757 S3 1.053 1.898 0.804 3.756 S4 1.053 1.898 0.804 3.756 Cl1 1.318 2.852 0.003 4.173 Cl2 1.317 2.853 0.003 4.173 Cl3 1.318 2.852 0.003 4.173 Cl4 1.318 2.852 0.003 4.173 O1 1.255 2.917 0.012 4.184 O2 1.255 2.917 0.012 4.184 O3 1.269 2.889 0.015 4.173 O4 1.269 2.889 0.015 4.173 O5 1.268 2.890 0.015 4.173 O6 1.268 2.890 0.015 4.173 O7 1.275 2.896 0.019 4.191 O8 1.275 2.896 0.019 4.191 O9 1.272 2.887 0.017 4.176 O10 1.272 2.887 0.017 4.176 O11 1.272 2.891 0.018 4.181 O12 1.272 2.891 0.018 4.181 O13 1.259 2.919 0.014 4.192 O14 1.259 2.919 0.014 4.192 O15 1.267 2.902 0.016 4.185 O16 1.267 2.902 0.016 4.185 O17 1.241 2.956 0.013 4.210 O18 1.226 3.002 0.011 4.239 O19 1.236 2.979 0.011 4.226 O20 1.236 2.979 0.011 4.226 O21 1.242 2.950 0.014 4.207 O22 1.242 2.950 0.014 4.207 O23 1.231 2.985 0.011 4.227 O24 1.231 2.985 0.011 4.227 O25 1.230 2.989 0.010 4.230 O26 1.230 2.989 0.010 4.230 O27 1.228 3.004 0.010 4.243 H1 0.156 0.006 0.000 0.162 H2 0.142 0.006 0.000 0.148 H3 0.138 0.006 0.000 0.144 H4 0.156 0.006 0.000 0.162 H5 0.140 0.006 0.000 0.146 H6 0.140 0.006 0.000 0.146 H7 0.146 0.006 0.000 0.152 H8 0.146 0.006 0.000 0.152 H9 0.154 0.006 0.000 0.160 H10 0.154 0.006 0.000 0.160 H11 0.155 0.006 0.000 0.161 H12 0.155 0.006 0.000 0.161 H13 0.143 0.006 0.000 0.150 H14 0.143 0.006 0.000 0.150 H15 0.139 0.006 0.000 0.145 H16 0.139 0.006 0.000 0.145 H17 0.147 0.006 0.000 0.153 H18 0.147 0.006 0.000 0.153 H19 0.137 0.006 0.000 0.143 H20 0.137 0.006 0.000 0.143 H21 0.142 0.006 0.000 0.148 H22 0.149 0.006 0.000 0.156 K5 2.042 6.041 0.253 8.337 K6 2.041 6.032 0.241 8.313 K7 2.079 6.112 0.353 8.544 K8 2.079 6.112 0.353 8.544 Mg7 0.282 0.410 0.262 0.954 Mg9 0.295 0.410 0.246 0.952 Mg13 0.288 0.409 0.258 0.955 Mg14 0.288 0.409 0.258 0.955 S5 1.054 1.907 0.817 3.778 S6 1.054 1.907 0.817 3.778 S7 1.053 1.898 0.805 3.756 S8 1.053 1.898 0.805 3.756 Cl5 1.316 2.867 0.004 4.187 Cl6 1.318 2.853 0.004 4.175 Cl7 1.318 2.857 0.003 4.178 Cl8 1.318 2.857 0.003 4.178 O28 1.259 2.922 0.014 4.195 O29 1.259 2.922 0.014 4.195 O30 1.273 2.887 0.018 4.177 O31 1.273 2.887 0.018 4.177 O32 1.269 2.909 0.016 4.193 O33 1.269 2.909 0.016 4.193 O34 1.263 2.917 0.015 4.196 O35 1.263 2.917 0.015 4.196 O36 1.257 2.908 0.012 4.177 O37 1.257 2.908 0.012 4.177 O38 1.275 2.888 0.019 4.181 O39 1.275 2.888 0.019 4.181 O40 1.261 2.923 0.015 4.199 O41 1.261 2.923 0.015 4.199 O42 1.272 2.893 0.017 4.182 O43 1.272 2.893 0.017 4.182 O44 1.228 2.994 0.010 4.232 O45 1.248 2.930 0.015 4.194 O46 1.235 2.979 0.010 4.224 O47 1.235 2.979 0.010 4.224 O48 1.245 2.942 0.014 4.202 O49 1.245 2.942 0.014 4.202 O50 1.238 2.972 0.012 4.223 O51 1.238 2.972 0.012 4.223 O52 1.235 2.980 0.012 4.227 O53 1.235 2.980 0.012 4.227 O54 1.246 2.946 0.014 4.206 H23 0.136 0.006 0.000 0.142 H24 0.156 0.006 0.000 0.162 H25 0.158 0.006 0.000 0.165 H26 0.157 0.006 0.000 0.163 H27 0.135 0.006 0.000 0.141 H28 0.135 0.006 0.000 0.141 H29 0.146 0.006 0.000 0.152 H30 0.146 0.006 0.000 0.152 H31 0.156 0.006 0.000 0.162 H32 0.156 0.006 0.000 0.162 H33 0.153 0.006 0.000 0.160 H34 0.153 0.006 0.000 0.160 H35 0.142 0.006 0.000 0.149 H36 0.142 0.006 0.000 0.149 H37 0.149 0.006 0.000 0.155 H38 0.149 0.006 0.000 0.155 H39 0.149 0.006 0.000 0.155 H40 0.149 0.006 0.000 0.155 H41 0.141 0.006 0.000 0.147 H42 0.141 0.006 0.000 0.147 H43 0.153 0.006 0.000 0.160 H44 0.153 0.006 0.000 0.160 Analysis of the electronic structure: The system is an insulator with a direct gap of 3.943 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.296 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 3.647 eV with respect to the Fermi level. The center of the gap is located at 1.675593 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 20 May 2023 at 08:05:36 CST after 79629 s (22:07:09) Entire job completed on Sat 20 May 2023 at 08:05:36 CST after 79629 s (22:07:09) and running 1 tasks.