[Wed May 17 09:52:03 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: -680.188947 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -670.563047 eV Van der Waals: -9.625900 eV Initial VASP energy: -658.143480 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -22.045467 eV gained after 416 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.094474 -680.188947 eV = -32814.120 -65628.241 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: -52.000 MPa = -520.000 bar XX YY ZZ YZ XZ XY Stress: 49.152 -34.827 141.456 -27.249 23.122 -57.337 MPa = 0.492 -0.348 1.415 -0.272 0.231 -0.573 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 0.8778 0.4992 0.1713 K2 0.4898 0.5000 0.2672 0.5706 0.5266 0.2706 K3 0.5821 0.8075 0.2635 0.5831 0.8288 0.2686 K4 0.5821 0.1925 0.2635 0.5934 0.1620 0.2496 Mg1 0.9375 0.7500 0.2165 0.9375 0.7500 0.2165 Mg2 0.9375 0.2500 0.2165 0.9375 0.2500 0.2165 Mg3 0.2540 0.2502 0.0002 0.2006 0.2513 0.0318 Mg5 0.1290 0.7502 0.4300 0.1864 0.8138 0.3724 S1 0.8810 0.8289 0.3488 0.8852 0.8443 0.3456 S2 0.8810 0.1711 0.3488 0.8753 0.1634 0.3464 S3 0.3872 0.6711 0.3475 0.3923 0.6686 0.3502 S4 0.3872 0.3289 0.3475 0.4077 0.3275 0.3410 Cl1 0.1538 0.5000 0.2524 0.2268 0.5040 0.2528 Cl2 0.8006 0.5000 0.3093 0.8670 0.4613 0.3155 Cl3 0.2876 0.8887 0.2743 0.2693 0.8738 0.2855 Cl4 0.2876 0.1113 0.2743 0.2925 0.0930 0.2727 O1 0.4718 0.7404 0.3713 0.4827 0.7211 0.3859 O2 0.4718 0.2596 0.3713 0.4730 0.2666 0.3817 O3 0.9683 0.7597 0.3702 -0.0120 0.7802 0.3692 O4 0.9683 0.2403 0.3702 0.8740 0.2514 0.3691 O5 0.7350 0.8175 0.3681 0.7452 0.8247 0.3653 O6 0.7350 0.1825 0.3681 0.7252 0.1355 0.3581 O7 0.9371 0.9105 0.3705 0.9330 0.9283 0.3638 O8 0.9371 0.0895 0.3705 0.9761 0.1105 0.3756 O9 0.4407 0.5901 0.3723 0.4007 0.5788 0.3683 O10 0.4407 0.4099 0.3723 0.4746 0.4128 0.3508 O11 0.2382 0.6836 0.3650 0.2402 0.6952 0.3617 O12 0.2382 0.3164 0.3650 0.2580 0.3440 0.3566 O13 0.8879 0.8333 0.2840 0.8944 0.8400 0.2798 O14 0.8879 0.1667 0.2840 0.8977 0.1621 0.2820 O15 0.4020 0.6677 0.2838 0.4232 0.6755 0.2874 O16 0.4020 0.3323 0.2838 0.4250 0.3002 0.2810 O17 0.1812 0.5000 0.3920 0.1133 0.5262 0.3907 O18 0.1971 0.5000 0.0326 0.2591 0.3286 -0.0360 O19 0.7830 0.6712 0.2478 0.7864 0.6711 0.2502 O20 0.7830 0.3288 0.2478 0.7599 0.3117 0.2447 O21 0.2049 0.8638 0.4016 0.1669 0.9113 0.4251 O22 0.2049 0.1362 0.4016 0.2551 0.0673 0.4090 O23 0.7113 0.6378 0.4072 0.7430 0.6485 0.3619 O24 0.7113 0.3622 0.4072 0.6979 0.3721 0.4184 O25 0.0855 0.6865 0.2622 0.0868 0.6816 0.2616 O26 0.0855 0.3135 0.2622 0.0604 0.3215 0.2704 O27 0.3014 0.5000 0.1367 0.3161 0.5149 0.1099 H1 0.1729 0.5000 0.3495 0.0245 0.5116 0.3708 H2 0.0867 0.5000 0.4077 0.1219 0.5871 0.3902 H3 0.2271 0.5000 0.0740 0.2185 0.3832 -0.0281 H4 0.2838 0.5000 0.0102 0.3598 0.3371 -0.0359 H5 0.7141 0.6529 0.2179 0.7066 0.6647 0.2237 H6 0.7141 0.3471 0.2179 0.6980 0.3400 0.2156 H7 0.8002 0.6209 0.2717 0.7611 0.6641 0.2929 H8 0.8002 0.3791 0.2717 0.7822 0.3545 0.2743 H9 0.2585 0.8617 0.3646 0.2178 0.9660 0.4203 H10 0.2585 0.1383 0.3646 0.2849 0.0735 0.3682 H11 0.1169 0.8912 0.3906 0.0694 0.9265 0.4136 H12 0.1169 0.1088 0.3906 0.1614 0.0921 0.4077 H13 0.7931 0.6362 0.3816 0.8232 0.6806 0.3757 H14 0.7931 0.3638 0.3816 0.7770 0.3965 0.3970 H15 0.6376 0.6057 0.3880 0.6625 0.6815 0.3760 H16 0.6376 0.3943 0.3880 0.6157 0.4015 0.4022 H17 0.0952 0.6253 0.2585 0.0999 0.6217 0.2546 H18 0.0952 0.3747 0.2585 0.0107 0.3717 0.2847 H19 0.1251 0.6991 0.3006 0.1359 0.6918 0.2987 H20 0.1251 0.3009 0.3006 0.1228 0.3070 0.3029 H21 0.2594 0.5000 0.1764 0.2537 0.4745 0.0915 H22 0.4032 0.5000 0.1397 0.4013 0.4848 0.1203 K5 0.0040 0.0000 0.2642 -0.0028 0.0008 0.2618 K6 0.3852 0.0000 0.1658 0.3044 -0.0266 0.1625 K7 0.2929 0.3075 0.1696 0.2816 0.3380 0.1834 K8 0.2929 0.6925 0.1696 0.2919 0.6712 0.1644 Mg9 0.5000 0.0000 0.0017 0.5904 0.0216 0.0810 Mg10 0.3750 0.5000 0.4314 0.2846 0.4784 0.3520 Mg12 0.7460 0.7498 0.0031 0.6886 0.6862 0.0606 Mg14 0.6210 0.2498 0.4328 0.6744 0.2487 0.4013 S5 0.9940 0.3289 0.0843 -0.0003 0.3366 0.0866 S6 0.9940 0.6711 0.0843 -0.0102 0.6557 0.0875 S7 0.4878 0.1711 0.0855 0.4673 0.1725 0.0921 S8 0.4878 0.8289 0.0855 0.4827 0.8314 0.0829 Cl5 0.7212 0.0000 0.1807 0.6482 -0.0040 0.1802 Cl6 0.0744 0.0000 0.1238 0.0080 0.0387 0.1176 Cl7 0.5874 0.3887 0.1588 0.5825 0.4070 0.1604 Cl8 0.5874 0.6113 0.1588 0.6057 0.6262 0.1476 O28 0.4032 0.2404 0.0618 0.4020 0.2334 0.0513 O29 0.4032 0.7596 0.0618 0.3923 0.7789 0.0472 O30 0.9067 0.2597 0.0628 0.0010 0.2486 0.0640 O31 0.9067 0.7403 0.0628 0.8870 0.7198 0.0639 O32 0.1400 0.3175 0.0649 0.1498 0.3645 0.0750 O33 0.1400 0.6825 0.0649 0.1298 0.6753 0.0678 O34 0.9379 0.4105 0.0625 0.8989 0.3895 0.0575 O35 0.9379 0.5895 0.0625 0.9420 0.5717 0.0693 O36 0.4343 0.0901 0.0608 0.4004 0.0872 0.0822 O37 0.4343 0.9099 0.0608 0.4743 0.9212 0.0648 O38 0.6368 0.1836 0.0681 0.6170 0.1560 0.0765 O39 0.6368 0.8164 0.0681 0.6348 0.8048 0.0714 O40 0.9871 0.3333 0.1491 0.9773 0.3379 0.1511 O41 0.9871 0.6667 0.1491 0.9806 0.6600 0.1533 O42 0.4730 0.1677 0.1493 0.4500 0.1998 0.1521 O43 0.4730 0.8323 0.1493 0.4518 0.8245 0.1457 O44 0.6938 0.0000 0.0410 0.7617 -0.0262 0.0424 O45 0.6779 0.0000 0.4005 0.6159 0.1714 0.4691 O46 0.0920 0.1712 0.1852 0.1151 0.1883 0.1884 O47 0.0920 0.8288 0.1852 0.0886 0.8289 0.1828 O48 0.6701 0.3638 0.0315 0.6199 0.4327 0.0240 O49 0.6701 0.6362 0.0315 0.7081 0.5887 0.0080 O50 0.1637 0.1378 0.0259 0.1771 0.1279 0.0147 O51 0.1637 0.8622 0.0259 0.1320 0.8515 0.0712 O52 0.7895 0.1865 0.1709 0.8146 0.1785 0.1627 O53 0.7895 0.8135 0.1709 0.7882 0.8184 0.1715 O54 0.5736 0.0000 0.2964 0.5589 -0.0149 0.3232 H23 0.7021 0.0000 0.0836 0.8505 -0.0116 0.0623 H24 0.7883 0.0000 0.0254 0.7531 -0.0871 0.0429 H25 0.6479 0.0000 0.3591 0.6565 0.1168 0.4612 H26 0.5912 0.0000 0.4228 0.5152 0.1629 0.4690 H27 0.1609 0.1529 0.2152 0.1770 0.1600 0.2175 H28 0.1609 0.8471 0.2152 0.1684 0.8353 0.2094 H29 0.0748 0.1209 0.1614 0.0928 0.1455 0.1588 H30 0.0748 0.8791 0.1614 0.1139 0.8359 0.1402 H31 0.6165 0.3617 0.0685 0.5901 0.4265 0.0649 H32 0.6165 0.6383 0.0685 0.6572 0.5340 0.0128 H33 0.7581 0.3912 0.0425 0.7136 0.4079 0.0254 H34 0.7581 0.6088 0.0425 0.8056 0.5735 0.0195 H35 0.0819 0.1362 0.0515 0.0980 0.1035 0.0361 H36 0.0819 0.8638 0.0515 0.0518 0.8194 0.0574 H37 0.2374 0.1057 0.0451 0.2593 0.0985 0.0309 H38 0.2374 0.8943 0.0451 0.2125 0.8185 0.0571 H39 0.7798 0.1253 0.1746 0.8643 0.1283 0.1484 H40 0.7798 0.8747 0.1746 0.7751 0.8783 0.1784 H41 0.7499 0.1991 0.1325 0.7522 0.1930 0.1302 H42 0.7499 0.8009 0.1325 0.7391 0.8082 0.1344 H43 0.6156 0.0000 0.2567 0.6213 0.0255 0.3415 H44 0.4718 0.0000 0.2933 0.4737 0.0152 0.3128 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0006 0.0001 0.0001 0.0056 0.0009 0.0021 K2 0.0007 0.0003 0.0002 0.0064 0.0051 0.0053 K3 -0.0002 -0.0001 0.0002 -0.0022 -0.0013 0.0045 K4 -0.0001 0.0001 -0.0001 -0.0008 0.0013 -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 -0.0013 0.0002 0.0003 -0.0122 0.0039 0.0070 Mg5 -0.0006 -0.0001 0.0001 -0.0062 -0.0023 0.0015 S1 -0.0005 -0.0000 0.0006 -0.0051 -0.0003 0.0127 S2 -0.0013 0.0007 0.0018 -0.0128 0.0120 0.0417 maximum gradient = 0.0452 S3 -0.0012 0.0006 -0.0002 -0.0114 0.0090 -0.0042 S4 0.0004 0.0008 -0.0001 0.0041 0.0126 -0.0033 Cl1 0.0005 0.0002 0.0001 0.0044 0.0026 0.0029 Cl2 -0.0002 0.0004 0.0000 -0.0016 0.0060 0.0009 Cl3 0.0002 0.0004 0.0005 0.0023 0.0070 0.0104 Cl4 -0.0005 -0.0002 -0.0002 -0.0048 -0.0036 -0.0048 O1 -0.0005 -0.0002 -0.0003 -0.0050 -0.0032 -0.0080 O2 0.0002 -0.0001 0.0002 0.0017 -0.0013 0.0057 O3 0.0029 0.0001 0.0001 0.0281 0.0016 0.0029 O4 0.0025 0.0020 -0.0005 0.0244 0.0315 -0.0113 O5 -0.0001 0.0003 -0.0000 -0.0012 0.0045 -0.0008 O6 -0.0018 -0.0025 -0.0003 -0.0176 -0.0409 -0.0071 O7 -0.0010 -0.0008 -0.0004 -0.0095 -0.0123 -0.0088 O8 0.0000 -0.0004 -0.0008 0.0000 -0.0070 -0.0187 O9 -0.0002 0.0001 0.0000 -0.0020 0.0014 0.0007 O10 -0.0007 -0.0001 0.0003 -0.0066 -0.0009 0.0059 O11 0.0011 -0.0003 0.0002 0.0109 -0.0049 0.0036 O12 0.0003 0.0000 0.0002 0.0032 0.0000 0.0055 O13 -0.0003 0.0005 0.0011 -0.0030 0.0075 0.0255 O14 0.0009 -0.0004 -0.0000 0.0086 -0.0064 -0.0003 O15 -0.0000 -0.0000 0.0001 -0.0004 -0.0006 0.0033 O16 -0.0001 -0.0003 -0.0002 -0.0006 -0.0043 -0.0037 O17 0.0003 0.0007 -0.0000 0.0026 0.0116 -0.0011 O18 -0.0004 -0.0009 0.0000 -0.0037 -0.0140 0.0000 O19 0.0001 -0.0002 -0.0001 0.0006 -0.0026 -0.0018 O20 0.0002 -0.0004 -0.0003 0.0019 -0.0065 -0.0065 O21 0.0002 -0.0014 0.0003 0.0019 -0.0229 0.0062 O22 0.0006 0.0004 0.0002 0.0062 0.0069 0.0054 O23 -0.0014 0.0005 -0.0007 -0.0133 0.0079 -0.0154 O24 -0.0002 -0.0000 -0.0002 -0.0020 -0.0002 -0.0047 O25 0.0012 -0.0007 0.0006 0.0115 -0.0114 0.0147 O26 0.0005 -0.0010 -0.0006 0.0045 -0.0153 -0.0138 O27 0.0007 -0.0012 0.0003 0.0069 -0.0187 0.0062 H1 0.0008 0.0006 0.0002 0.0079 0.0100 0.0051 H2 0.0008 0.0005 -0.0001 0.0074 0.0086 -0.0027 H3 0.0008 0.0007 -0.0000 0.0079 0.0116 -0.0005 H4 0.0018 -0.0006 0.0000 0.0178 -0.0094 0.0008 H5 0.0000 0.0001 -0.0004 0.0004 0.0021 -0.0089 H6 0.0003 0.0000 0.0003 0.0033 0.0005 0.0059 H7 0.0003 0.0001 -0.0002 0.0029 0.0018 -0.0057 H8 0.0006 0.0005 0.0003 0.0062 0.0085 0.0072 H9 0.0004 0.0015 0.0000 0.0038 0.0246 0.0010 H10 -0.0005 0.0001 -0.0003 -0.0053 0.0016 -0.0062 H11 -0.0014 0.0002 -0.0002 -0.0130 0.0036 -0.0039 H12 0.0003 0.0001 0.0002 0.0029 0.0009 0.0040 H13 -0.0011 -0.0006 -0.0004 -0.0108 -0.0094 -0.0089 H14 0.0002 0.0004 -0.0004 0.0017 0.0056 -0.0089 H15 -0.0003 -0.0004 -0.0003 -0.0025 -0.0058 -0.0063 H16 0.0004 0.0001 -0.0004 0.0041 0.0018 -0.0094 H17 0.0002 0.0008 -0.0001 0.0018 0.0133 -0.0012 H18 0.0001 0.0006 0.0001 0.0007 0.0098 0.0031 H19 -0.0013 -0.0000 -0.0006 -0.0123 -0.0005 -0.0140 H20 0.0003 -0.0003 0.0001 0.0032 -0.0054 0.0012 H21 -0.0013 -0.0019 -0.0002 -0.0124 -0.0311 -0.0056 H22 -0.0012 -0.0004 0.0002 -0.0112 -0.0070 0.0036 K5 -0.0006 -0.0001 -0.0001 -0.0056 -0.0009 -0.0021 K6 -0.0007 -0.0003 -0.0002 -0.0064 -0.0051 -0.0053 K7 0.0001 -0.0001 0.0001 0.0008 -0.0013 0.0012 K8 0.0002 0.0001 -0.0002 0.0022 0.0013 -0.0045 Mg9 -0.0004 0.0001 -0.0001 -0.0037 0.0010 -0.0032 Mg10 0.0004 -0.0001 0.0001 0.0037 -0.0010 0.0032 Mg12 0.0006 0.0001 -0.0001 0.0062 0.0023 -0.0015 Mg14 0.0013 -0.0002 -0.0003 0.0122 -0.0039 -0.0070 S5 0.0013 -0.0007 -0.0018 0.0128 -0.0120 -0.0417 S6 0.0005 0.0000 -0.0006 0.0051 0.0003 -0.0127 S7 -0.0004 -0.0008 0.0001 -0.0041 -0.0126 0.0033 S8 0.0012 -0.0006 0.0002 0.0114 -0.0090 0.0042 Cl5 -0.0005 -0.0002 -0.0001 -0.0044 -0.0026 -0.0029 Cl6 0.0002 -0.0004 -0.0000 0.0016 -0.0060 -0.0009 Cl7 0.0005 0.0002 0.0002 0.0048 0.0036 0.0048 Cl8 -0.0002 -0.0004 -0.0005 -0.0023 -0.0070 -0.0104 O28 -0.0002 0.0001 -0.0002 -0.0017 0.0013 -0.0057 O29 0.0005 0.0002 0.0003 0.0050 0.0032 0.0080 O30 -0.0025 -0.0020 0.0005 -0.0244 -0.0315 0.0113 O31 -0.0029 -0.0001 -0.0001 -0.0281 -0.0016 -0.0029 O32 0.0018 0.0025 0.0003 0.0176 0.0409 0.0071 O33 0.0001 -0.0003 0.0000 0.0012 -0.0045 0.0008 O34 -0.0000 0.0004 0.0008 -0.0000 0.0070 0.0187 O35 0.0010 0.0008 0.0004 0.0095 0.0123 0.0088 O36 0.0007 0.0001 -0.0003 0.0066 0.0009 -0.0059 O37 0.0002 -0.0001 -0.0000 0.0020 -0.0014 -0.0007 O38 -0.0003 -0.0000 -0.0002 -0.0032 -0.0000 -0.0055 O39 -0.0011 0.0003 -0.0002 -0.0109 0.0049 -0.0036 O40 -0.0009 0.0004 0.0000 -0.0086 0.0064 0.0003 O41 0.0003 -0.0005 -0.0011 0.0030 -0.0075 -0.0255 O42 0.0001 0.0003 0.0002 0.0006 0.0043 0.0037 O43 0.0000 0.0000 -0.0001 0.0004 0.0006 -0.0033 O44 -0.0003 -0.0007 0.0000 -0.0026 -0.0116 0.0011 O45 0.0004 0.0009 -0.0000 0.0037 0.0140 -0.0000 O46 -0.0002 0.0004 0.0003 -0.0019 0.0065 0.0065 O47 -0.0001 0.0002 0.0001 -0.0006 0.0026 0.0018 O48 -0.0006 -0.0004 -0.0002 -0.0062 -0.0069 -0.0054 O49 -0.0002 0.0014 -0.0003 -0.0019 0.0229 -0.0062 O50 0.0002 0.0000 0.0002 0.0020 0.0002 0.0047 O51 0.0014 -0.0005 0.0007 0.0133 -0.0079 0.0154 O52 -0.0005 0.0010 0.0006 -0.0045 0.0153 0.0138 O53 -0.0012 0.0007 -0.0006 -0.0115 0.0114 -0.0147 O54 -0.0007 0.0012 -0.0003 -0.0069 0.0187 -0.0062 H23 -0.0008 -0.0006 -0.0002 -0.0079 -0.0100 -0.0051 H24 -0.0008 -0.0005 0.0001 -0.0074 -0.0086 0.0027 H25 -0.0008 -0.0007 0.0000 -0.0079 -0.0116 0.0005 H26 -0.0018 0.0006 -0.0000 -0.0178 0.0094 -0.0008 H27 -0.0003 -0.0000 -0.0003 -0.0033 -0.0005 -0.0059 H28 -0.0000 -0.0001 0.0004 -0.0004 -0.0021 0.0089 H29 -0.0006 -0.0005 -0.0003 -0.0062 -0.0085 -0.0072 H30 -0.0003 -0.0001 0.0002 -0.0029 -0.0018 0.0057 H31 0.0005 -0.0001 0.0003 0.0053 -0.0016 0.0062 H32 -0.0004 -0.0015 -0.0000 -0.0038 -0.0246 -0.0010 H33 -0.0003 -0.0001 -0.0002 -0.0029 -0.0009 -0.0040 H34 0.0014 -0.0002 0.0002 0.0130 -0.0036 0.0039 H35 -0.0002 -0.0004 0.0004 -0.0017 -0.0056 0.0089 H36 0.0011 0.0006 0.0004 0.0108 0.0094 0.0089 H37 -0.0004 -0.0001 0.0004 -0.0041 -0.0018 0.0094 H38 0.0003 0.0004 0.0003 0.0025 0.0058 0.0063 H39 -0.0001 -0.0006 -0.0001 -0.0007 -0.0098 -0.0031 H40 -0.0002 -0.0008 0.0001 -0.0018 -0.0133 0.0012 H41 -0.0003 0.0003 -0.0001 -0.0032 0.0054 -0.0012 H42 0.0013 0.0000 0.0006 0.0123 0.0005 0.0140 H43 0.0013 0.0019 0.0002 0.0124 0.0311 0.0056 H44 0.0012 0.0004 -0.0002 0.0112 0.0070 -0.0036 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.039 6.029 0.241 8.309 K2 2.047 6.041 0.252 8.339 K3 2.036 6.028 0.238 8.302 K4 2.052 6.061 0.277 8.391 Mg1 0.255 0.389 0.256 0.900 Mg2 0.264 0.403 0.264 0.931 Mg3 0.274 0.398 0.253 0.924 Mg5 0.291 0.395 0.235 0.920 S1 1.054 1.905 0.813 3.772 S2 1.054 1.900 0.806 3.761 S3 1.054 1.900 0.806 3.760 S4 1.054 1.903 0.807 3.765 Cl1 1.316 2.866 0.003 4.185 Cl2 1.318 2.849 0.003 4.171 Cl3 1.315 2.874 0.003 4.192 Cl4 1.317 2.855 0.003 4.175 O1 1.278 2.881 0.019 4.178 O2 1.260 2.922 0.015 4.196 O3 1.260 2.910 0.013 4.183 O4 1.269 2.895 0.016 4.179 O5 1.278 2.892 0.020 4.189 O6 1.264 2.892 0.014 4.170 O7 1.272 2.892 0.017 4.180 O8 1.275 2.892 0.019 4.186 O9 1.258 2.926 0.014 4.198 O10 1.265 2.900 0.014 4.179 O11 1.258 2.910 0.012 4.180 O12 1.268 2.890 0.016 4.174 O13 1.258 2.917 0.013 4.188 O14 1.259 2.922 0.014 4.195 O15 1.271 2.890 0.017 4.178 O16 1.274 2.898 0.019 4.191 O17 1.236 2.976 0.012 4.223 O18 1.237 2.972 0.014 4.223 O19 1.235 2.979 0.011 4.225 O20 1.238 2.975 0.012 4.225 O21 1.235 2.975 0.011 4.221 O22 1.244 2.945 0.014 4.203 O23 1.243 2.953 0.014 4.210 O24 1.237 2.975 0.013 4.225 O25 1.234 2.986 0.012 4.233 O26 1.234 2.988 0.012 4.233 O27 1.245 2.945 0.014 4.203 H1 0.144 0.006 0.000 0.151 H2 0.150 0.006 0.000 0.157 H3 0.153 0.006 0.000 0.159 H4 0.153 0.006 0.000 0.159 H5 0.150 0.006 0.000 0.157 H6 0.143 0.006 0.000 0.149 H7 0.137 0.006 0.000 0.143 H8 0.148 0.006 0.000 0.154 H9 0.139 0.006 0.000 0.145 H10 0.151 0.006 0.000 0.157 H11 0.143 0.006 0.000 0.149 H12 0.151 0.006 0.000 0.157 H13 0.154 0.006 0.000 0.160 H14 0.149 0.006 0.000 0.155 H15 0.147 0.006 0.000 0.153 H16 0.147 0.006 0.000 0.153 H17 0.151 0.006 0.000 0.157 H18 0.147 0.006 0.000 0.153 H19 0.147 0.006 0.000 0.154 H20 0.148 0.006 0.000 0.154 H21 0.154 0.006 0.000 0.161 H22 0.154 0.006 0.000 0.161 K5 2.039 6.029 0.241 8.309 K6 2.047 6.041 0.252 8.339 K7 2.052 6.061 0.277 8.391 K8 2.036 6.028 0.238 8.302 Mg9 0.273 0.383 0.233 0.889 Mg10 0.273 0.383 0.233 0.889 Mg12 0.291 0.395 0.235 0.920 Mg14 0.274 0.398 0.253 0.924 S5 1.054 1.900 0.806 3.761 S6 1.054 1.905 0.813 3.772 S7 1.054 1.903 0.807 3.765 S8 1.054 1.900 0.806 3.760 Cl5 1.316 2.866 0.003 4.185 Cl6 1.318 2.849 0.003 4.171 Cl7 1.317 2.855 0.003 4.175 Cl8 1.315 2.874 0.003 4.192 O28 1.260 2.922 0.015 4.196 O29 1.278 2.881 0.019 4.178 O30 1.269 2.895 0.016 4.179 O31 1.260 2.910 0.013 4.183 O32 1.264 2.892 0.014 4.170 O33 1.278 2.892 0.020 4.189 O34 1.275 2.892 0.019 4.186 O35 1.272 2.892 0.017 4.180 O36 1.265 2.900 0.014 4.179 O37 1.258 2.926 0.014 4.198 O38 1.268 2.890 0.016 4.174 O39 1.258 2.910 0.012 4.180 O40 1.259 2.922 0.014 4.195 O41 1.258 2.917 0.013 4.188 O42 1.274 2.898 0.019 4.191 O43 1.271 2.890 0.017 4.178 O44 1.236 2.976 0.012 4.223 O45 1.237 2.972 0.014 4.223 O46 1.238 2.975 0.012 4.225 O47 1.235 2.979 0.011 4.225 O48 1.244 2.945 0.014 4.203 O49 1.235 2.975 0.011 4.221 O50 1.237 2.975 0.013 4.225 O51 1.243 2.953 0.014 4.210 O52 1.234 2.988 0.012 4.233 O53 1.234 2.986 0.012 4.233 O54 1.245 2.945 0.014 4.203 H23 0.144 0.006 0.000 0.151 H24 0.150 0.006 0.000 0.157 H25 0.153 0.006 0.000 0.159 H26 0.153 0.006 0.000 0.159 H27 0.143 0.006 0.000 0.149 H28 0.150 0.006 0.000 0.157 H29 0.148 0.006 0.000 0.154 H30 0.137 0.006 0.000 0.143 H31 0.151 0.006 0.000 0.157 H32 0.139 0.006 0.000 0.145 H33 0.151 0.006 0.000 0.157 H34 0.143 0.006 0.000 0.149 H35 0.149 0.006 0.000 0.155 H36 0.154 0.006 0.000 0.160 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 0.151 0.006 0.000 0.157 H41 0.148 0.006 0.000 0.154 H42 0.147 0.006 0.000 0.154 H43 0.154 0.006 0.000 0.161 H44 0.154 0.006 0.000 0.161 Analysis of the electronic structure: The system is an insulator with a direct gap of 4.424 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.339 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.084 eV with respect to the Fermi level. The center of the gap is located at 1.872482 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Thu 18 May 2023 at 08:50:25 CST after 82698 s (22:58:18) Entire job completed on Thu 18 May 2023 at 08:50:25 CST after 82698 s (22:58:18) and running 1 tasks.