[Sat May 20 16:03:19 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: -680.715201 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -671.164511 eV Van der Waals: -9.550690 eV Initial VASP energy: -658.003980 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -22.711221 eV gained after 462 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.357601 -680.715201 eV = -32839.508 -65679.017 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: -180.000 MPa = -1.800 kbar XX YY ZZ YZ XZ XY Stress: 237.046 160.139 141.479 -6.994 -27.324 105.637 MPa = 2.370 1.601 1.415 -0.070 -0.273 1.056 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 0.8572 0.5149 0.1681 K2 0.4898 0.5000 0.2672 0.5566 0.4915 0.2806 K3 0.5821 0.8075 0.2635 0.5849 0.8176 0.2607 K4 0.5821 0.1925 0.2635 0.5982 0.1782 0.2882 Mg1 0.9375 0.7500 0.2165 0.9342 0.7611 0.2065 Mg2 0.9375 0.2500 0.2165 0.9235 0.2507 0.2216 Mg4 0.2540 0.7498 0.0002 0.1963 0.8194 0.0676 Mg6 0.1290 0.2498 0.4300 0.1823 0.1796 0.3717 S1 0.8810 0.8289 0.3488 0.8852 0.8374 0.3434 S2 0.8810 0.1711 0.3488 0.9115 0.1643 0.3555 S3 0.3872 0.6711 0.3475 0.4341 0.6537 0.3547 S4 0.3872 0.3289 0.3475 0.3918 0.3335 0.3530 Cl1 0.1538 0.5000 0.2524 0.2117 0.4963 0.2488 Cl2 0.8006 0.5000 0.3093 0.8633 0.5402 0.3019 Cl3 0.2876 0.8887 0.2743 0.2950 0.9055 0.2744 Cl4 0.2876 0.1113 0.2743 0.2811 0.1323 0.2793 O1 0.4718 0.7404 0.3713 0.4393 0.7398 0.3806 O2 0.4718 0.2596 0.3713 0.4896 0.2887 0.3907 O3 0.9683 0.7597 0.3702 0.9294 0.7539 0.3647 O4 0.9683 0.2403 0.3702 0.9831 0.2437 0.3760 O5 0.7350 0.8175 0.3681 0.7326 0.8500 0.3588 O6 0.7350 0.1825 0.3681 0.7759 0.1522 0.3818 O7 0.9371 0.9105 0.3705 0.9662 0.9056 0.3683 O8 0.9371 0.0895 0.3705 0.0166 0.0979 0.3699 O9 0.4407 0.5901 0.3723 0.5446 0.6008 0.3804 O10 0.4407 0.4099 0.3723 0.3797 0.4238 0.3700 O11 0.2382 0.6836 0.3650 0.2934 0.6172 0.3688 O12 0.2382 0.3164 0.3650 0.2468 0.2968 0.3611 O13 0.8879 0.8333 0.2840 0.8938 0.8399 0.2780 O14 0.8879 0.1667 0.2840 0.8992 0.1676 0.2902 O15 0.4020 0.6677 0.2838 0.4513 0.6598 0.2910 O16 0.4020 0.3323 0.2838 0.4334 0.3287 0.2911 O17 0.1812 0.5000 0.3920 0.0591 0.4505 0.3831 O18 0.1971 0.5000 0.0326 0.3018 0.4550 -0.0027 O19 0.7830 0.6712 0.2478 0.7630 0.6882 0.2301 O20 0.7830 0.3288 0.2478 0.7713 0.3222 0.2569 O21 0.2049 0.8638 0.4016 0.2361 0.9485 0.4032 O22 0.2049 0.1362 0.4016 0.2934 0.1076 0.4248 O23 0.7113 0.6378 0.4072 0.7158 0.7045 0.4374 O24 0.7113 0.3622 0.4072 0.7507 0.3530 0.3670 O25 0.0855 0.6865 0.2622 0.0529 0.6930 0.2677 O26 0.0855 0.3135 0.2622 0.0768 0.3202 0.2647 O27 0.3014 0.5000 0.1367 0.3378 0.4607 0.1212 H1 0.1729 0.5000 0.3495 -0.0280 0.4684 0.3629 H2 0.0867 0.5000 0.4077 0.0573 0.3900 0.3874 H3 0.2271 0.5000 0.0740 0.3876 0.4895 0.0031 H4 0.2838 0.5000 0.0102 0.3321 0.3971 -0.0064 H5 0.7141 0.6529 0.2179 0.6929 0.6639 0.2033 H6 0.7141 0.3471 0.2179 0.6992 0.3433 0.2303 H7 0.8002 0.6209 0.2717 0.7838 0.6446 0.2597 H8 0.8002 0.3791 0.2717 0.7575 0.3394 0.2991 H9 0.2585 0.8617 0.3646 0.2561 0.9343 0.3617 H10 0.2585 0.1383 0.3646 0.2704 0.0465 0.4180 H11 0.1169 0.8912 0.3906 0.1368 0.9329 0.4063 H12 0.1169 0.1088 0.3906 0.3944 0.1125 0.4259 H13 0.7931 0.6362 0.3816 0.8057 0.7098 0.4162 H14 0.7931 0.3638 0.3816 0.8267 0.3167 0.3807 H15 0.6376 0.6057 0.3880 0.6671 0.6546 0.4208 H16 0.6376 0.3943 0.3880 0.6639 0.3295 0.3836 H17 0.0952 0.6253 0.2585 0.0245 0.6340 0.2695 H18 0.0952 0.3747 0.2585 0.0891 0.3800 0.2567 H19 0.1251 0.6991 0.3006 0.0285 0.7137 0.3074 H20 0.1251 0.3009 0.3006 0.1268 0.3098 0.3015 H21 0.2594 0.5000 0.1764 0.3852 0.5093 0.1394 H22 0.4032 0.5000 0.1397 0.4169 0.4223 0.1150 K5 0.0040 0.0000 0.2642 0.0077 0.0033 0.2697 K6 0.3852 0.0000 0.1658 0.3928 0.0143 0.1566 K7 0.2929 0.3075 0.1696 0.2991 0.3020 0.1842 K8 0.2929 0.6925 0.1696 0.2853 0.6801 0.1948 Mg7 1.0000 0.5000 0.0017 0.1743 0.4734 0.0663 Mg10 0.3750 0.5000 0.4314 0.2310 0.5045 0.3518 Mg11 0.7460 0.2502 0.0031 0.6822 0.3100 0.0596 Mg13 0.6210 0.7502 0.4328 0.5978 0.8008 0.4122 S5 0.9940 0.3289 0.0843 -0.0077 0.3476 0.0943 S6 0.9940 0.6711 0.0843 0.0204 0.6513 0.0865 S7 0.4878 0.1711 0.0855 0.4924 0.1903 0.0707 S8 0.4878 0.8289 0.0855 0.4563 0.8136 0.1011 Cl5 0.7212 0.0000 0.1807 0.6893 0.0029 0.2240 Cl6 0.0744 0.0000 0.1238 0.0592 0.0058 0.1358 Cl7 0.5874 0.3887 0.1588 0.6145 0.3762 0.1510 Cl8 0.5874 0.6113 0.1588 0.5544 0.5900 0.1555 O28 0.4032 0.2404 0.0618 0.4739 0.2784 0.0470 O29 0.4032 0.7596 0.0618 0.3628 0.7417 0.0828 O30 0.9067 0.2597 0.0628 0.8938 0.2926 0.0632 O31 0.9067 0.7403 0.0628 0.8950 0.6138 0.0626 O32 0.1400 0.3175 0.0649 0.1409 0.3318 0.0806 O33 0.1400 0.6825 0.0649 0.0579 0.7301 0.0563 O34 0.9379 0.4105 0.0625 0.9696 0.4374 0.0741 O35 0.9379 0.5895 0.0625 0.1430 0.5920 0.0827 O36 0.4343 0.0901 0.0608 0.4351 0.1267 0.0326 O37 0.4343 0.9099 0.0608 0.3757 0.8886 0.0783 O38 0.6368 0.1836 0.0681 0.6546 0.1851 0.0733 O39 0.6368 0.8164 0.0681 0.5971 0.8076 0.0769 O40 0.9871 0.3333 0.1491 0.9650 0.3444 0.1579 O41 0.9871 0.6667 0.1491 0.0029 0.6693 0.1505 O42 0.4730 0.1677 0.1493 0.4401 0.1834 0.1310 O43 0.4730 0.8323 0.1493 0.4583 0.8183 0.1654 O44 0.6938 0.0000 0.0410 0.8665 0.0887 0.0086 O45 0.6779 0.0000 0.4005 0.5016 -0.0944 0.4335 O46 0.0920 0.1712 0.1852 0.0808 0.1805 0.1854 O47 0.0920 0.8288 0.1852 0.1105 0.8343 0.1727 O48 0.6701 0.3638 0.0315 0.7151 0.4174 0.0151 O49 0.6701 0.6362 0.0315 0.5333 0.5461 0.0248 O50 0.1637 0.1378 0.0259 0.1502 0.0512 -0.0058 O51 0.1637 0.8622 0.0259 0.1065 0.8960 0.0124 O52 0.7895 0.1865 0.1709 0.7773 0.1775 0.1793 O53 0.7895 0.8135 0.1709 0.8032 0.8337 0.1570 O54 0.5736 0.0000 0.2964 0.5293 0.0120 0.3459 H23 0.7021 0.0000 0.0836 0.7982 0.1166 0.0337 H24 0.7883 0.0000 0.0254 0.8158 0.0769 -0.0270 H25 0.6479 0.0000 0.3591 0.5254 -0.0506 0.4033 H26 0.5912 0.0000 0.4228 0.3982 -0.0933 0.4336 H27 0.1609 0.1529 0.2152 0.1463 0.1607 0.2159 H28 0.1609 0.8471 0.2152 0.1820 0.8491 0.2025 H29 0.0748 0.1209 0.1614 0.0608 0.1298 0.1619 H30 0.0748 0.8791 0.1614 0.0774 0.8923 0.1604 H31 0.6165 0.3617 0.0685 0.6511 0.4663 0.0172 H32 0.6165 0.6383 0.0685 0.5376 0.5645 0.0664 H33 0.7581 0.3912 0.0425 0.8080 0.4385 0.0264 H34 0.7581 0.6088 0.0425 0.5570 0.5959 0.0027 H35 0.0819 0.1362 0.0515 0.0634 0.0785 0.0070 H36 0.0819 0.8638 0.0515 0.0065 0.8913 0.0071 H37 0.2374 0.1057 0.0451 0.2300 0.0805 0.0111 H38 0.2374 0.8943 0.0451 0.1311 0.9584 0.0074 H39 0.7798 0.1253 0.1746 0.7678 0.1183 0.1909 H40 0.7798 0.8747 0.1746 0.7839 0.8913 0.1692 H41 0.7499 0.1991 0.1325 0.7312 0.1813 0.1405 H42 0.7499 0.8009 0.1325 0.7332 0.8203 0.1261 H43 0.6156 0.0000 0.2567 0.6129 0.0014 0.3223 H44 0.4718 0.0000 0.2933 0.4526 -0.0062 0.3202 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 -0.0001 0.0002 -0.0006 -0.0021 0.0042 K2 0.0005 -0.0002 -0.0001 0.0051 -0.0037 -0.0021 K3 -0.0001 0.0003 -0.0001 -0.0014 0.0044 -0.0012 K4 0.0005 0.0003 -0.0000 0.0050 0.0054 -0.0004 Mg1 -0.0007 0.0004 0.0002 -0.0063 0.0063 0.0055 Mg2 -0.0001 -0.0001 0.0000 -0.0013 -0.0020 0.0002 Mg4 -0.0016 -0.0003 0.0003 -0.0154 -0.0045 0.0062 Mg6 -0.0002 0.0008 -0.0001 -0.0020 0.0134 -0.0014 S1 0.0015 -0.0002 -0.0008 0.0142 -0.0037 -0.0190 S2 0.0031 0.0022 -0.0007 0.0298 0.0349 -0.0162 maximum gradient = 0.0487 S3 -0.0022 -0.0012 -0.0003 -0.0208 -0.0194 -0.0072 S4 -0.0002 -0.0004 -0.0003 -0.0022 -0.0058 -0.0067 Cl1 0.0000 -0.0005 0.0000 0.0001 -0.0082 0.0004 Cl2 0.0003 0.0003 0.0001 0.0033 0.0051 0.0023 Cl3 -0.0002 0.0001 -0.0002 -0.0021 0.0021 -0.0049 Cl4 0.0003 0.0002 -0.0000 0.0032 0.0038 -0.0004 O1 -0.0006 0.0012 0.0003 -0.0061 0.0195 0.0068 O2 -0.0005 -0.0005 0.0004 -0.0052 -0.0073 0.0092 O3 -0.0003 0.0003 -0.0001 -0.0026 0.0047 -0.0028 O4 -0.0007 -0.0007 -0.0001 -0.0069 -0.0114 -0.0032 O5 -0.0020 0.0003 0.0005 -0.0188 0.0046 0.0109 O6 -0.0029 -0.0012 0.0006 -0.0281 -0.0192 0.0142 O7 0.0003 -0.0005 -0.0001 0.0030 -0.0085 -0.0026 O8 0.0008 -0.0001 0.0005 0.0078 -0.0010 0.0110 O9 0.0003 -0.0005 0.0002 0.0029 -0.0082 0.0048 O10 -0.0003 -0.0003 0.0001 -0.0030 -0.0040 0.0014 O11 0.0030 0.0001 0.0002 0.0291 0.0015 0.0037 O12 -0.0004 -0.0000 -0.0000 -0.0037 -0.0005 -0.0008 O13 -0.0003 0.0005 -0.0008 -0.0027 0.0086 -0.0188 O14 0.0006 0.0003 0.0001 0.0053 0.0053 0.0025 O15 -0.0009 -0.0002 -0.0004 -0.0085 -0.0039 -0.0089 O16 0.0013 0.0002 -0.0008 0.0121 0.0034 -0.0191 O17 -0.0006 0.0002 -0.0005 -0.0055 0.0034 -0.0118 O18 -0.0002 -0.0024 -0.0003 -0.0023 -0.0383 -0.0065 O19 0.0003 0.0001 0.0000 0.0030 0.0024 0.0000 O20 0.0009 0.0004 0.0003 0.0087 0.0057 0.0066 O21 -0.0019 0.0001 0.0002 -0.0185 0.0023 0.0035 O22 0.0002 0.0005 0.0001 0.0020 0.0076 0.0024 O23 0.0014 0.0002 0.0002 0.0135 0.0036 0.0042 O24 0.0008 0.0011 -0.0004 0.0072 0.0171 -0.0092 O25 -0.0011 0.0013 0.0001 -0.0107 0.0201 0.0016 O26 0.0003 0.0000 -0.0002 0.0025 0.0006 -0.0054 O27 -0.0001 0.0004 0.0008 -0.0013 0.0059 0.0182 H1 0.0006 0.0002 0.0004 0.0054 0.0028 0.0081 H2 0.0005 -0.0006 0.0001 0.0045 -0.0099 0.0032 H3 0.0002 -0.0001 -0.0002 0.0018 -0.0008 -0.0037 H4 0.0003 0.0005 0.0008 0.0029 0.0080 0.0173 H5 -0.0004 0.0000 0.0003 -0.0043 0.0004 0.0060 H6 -0.0001 -0.0002 -0.0001 -0.0009 -0.0026 -0.0015 H7 -0.0007 -0.0002 0.0004 -0.0064 -0.0039 0.0087 H8 0.0001 -0.0000 0.0000 0.0013 -0.0006 0.0008 H9 -0.0007 -0.0004 -0.0003 -0.0064 -0.0057 -0.0075 H10 -0.0004 -0.0011 -0.0004 -0.0042 -0.0172 -0.0095 H11 0.0012 0.0003 -0.0002 0.0118 0.0053 -0.0051 H12 -0.0000 0.0002 0.0001 -0.0002 0.0038 0.0016 H13 0.0002 -0.0003 -0.0000 0.0023 -0.0044 -0.0004 H14 0.0008 -0.0005 0.0001 0.0074 -0.0073 0.0023 H15 0.0002 0.0000 -0.0002 0.0021 0.0006 -0.0048 H16 -0.0005 -0.0006 -0.0001 -0.0044 -0.0102 -0.0012 H17 0.0000 -0.0005 0.0001 0.0000 -0.0077 0.0032 H18 0.0004 -0.0002 0.0001 0.0039 -0.0031 0.0013 H19 0.0007 -0.0002 -0.0003 0.0063 -0.0029 -0.0059 H20 0.0002 0.0002 0.0002 0.0020 0.0033 0.0057 H21 -0.0012 -0.0001 -0.0001 -0.0116 -0.0011 -0.0014 H22 -0.0003 -0.0003 -0.0005 -0.0025 -0.0045 -0.0122 K5 0.0001 -0.0004 -0.0002 0.0008 -0.0057 -0.0040 K6 -0.0012 0.0004 0.0003 -0.0113 0.0063 0.0068 K7 0.0002 -0.0005 0.0000 0.0019 -0.0082 0.0002 K8 0.0008 -0.0003 0.0002 0.0072 -0.0048 0.0037 Mg7 -0.0001 -0.0007 0.0007 -0.0008 -0.0120 0.0169 Mg10 0.0008 0.0003 0.0000 0.0078 0.0051 0.0006 Mg11 0.0019 0.0006 0.0002 0.0185 0.0097 0.0055 Mg13 0.0013 0.0001 0.0000 0.0124 0.0013 0.0005 S5 0.0002 -0.0007 0.0007 0.0017 -0.0114 0.0150 S6 0.0024 -0.0011 0.0004 0.0226 -0.0173 0.0093 S7 0.0007 0.0002 -0.0004 0.0064 0.0035 -0.0102 S8 0.0012 -0.0004 0.0006 0.0112 -0.0071 0.0144 Cl5 -0.0008 -0.0000 -0.0002 -0.0077 -0.0007 -0.0048 Cl6 -0.0005 -0.0001 0.0001 -0.0044 -0.0015 0.0014 Cl7 -0.0004 0.0001 0.0002 -0.0038 0.0015 0.0055 Cl8 -0.0001 -0.0002 0.0001 -0.0008 -0.0025 0.0021 O28 0.0003 0.0002 0.0005 0.0026 0.0030 0.0121 O29 -0.0008 -0.0004 -0.0004 -0.0078 -0.0066 -0.0085 O30 0.0008 -0.0000 0.0000 0.0074 -0.0003 0.0005 O31 -0.0028 -0.0008 -0.0002 -0.0269 -0.0125 -0.0040 O32 -0.0009 0.0002 -0.0001 -0.0083 0.0035 -0.0024 O33 0.0003 0.0019 -0.0004 0.0025 0.0312 -0.0103 O34 0.0003 0.0000 -0.0004 0.0028 0.0008 -0.0099 O35 0.0004 0.0006 0.0003 0.0037 0.0097 0.0058 O36 -0.0000 0.0000 0.0004 -0.0001 0.0000 0.0081 O37 -0.0002 -0.0004 -0.0002 -0.0015 -0.0060 -0.0051 O38 -0.0010 0.0000 -0.0005 -0.0095 0.0004 -0.0105 O39 0.0010 0.0018 -0.0004 0.0100 0.0294 -0.0091 O40 0.0000 0.0003 -0.0007 0.0001 0.0047 -0.0155 O41 -0.0018 -0.0008 0.0006 -0.0169 -0.0122 0.0132 O42 -0.0009 -0.0007 -0.0007 -0.0083 -0.0112 -0.0152 O43 -0.0009 -0.0010 -0.0004 -0.0091 -0.0167 -0.0096 O44 -0.0005 -0.0001 -0.0006 -0.0044 -0.0014 -0.0135 O45 0.0005 0.0001 0.0000 0.0044 0.0013 0.0004 O46 -0.0011 0.0002 -0.0001 -0.0109 0.0038 -0.0015 O47 -0.0005 0.0002 -0.0010 -0.0048 0.0026 -0.0229 O48 0.0015 0.0004 0.0002 0.0140 0.0058 0.0037 O49 0.0001 -0.0001 0.0001 0.0009 -0.0020 0.0019 O50 -0.0015 -0.0005 -0.0005 -0.0141 -0.0075 -0.0123 O51 -0.0018 0.0000 -0.0002 -0.0173 0.0007 -0.0050 O52 -0.0005 -0.0004 0.0000 -0.0050 -0.0072 0.0008 O53 0.0008 0.0016 0.0009 0.0078 0.0264 0.0200 O54 -0.0013 -0.0005 0.0005 -0.0130 -0.0073 0.0108 H23 0.0000 -0.0003 0.0001 0.0000 -0.0052 0.0013 H24 0.0024 0.0009 0.0006 0.0230 0.0146 0.0136 H25 -0.0003 -0.0000 -0.0001 -0.0025 -0.0007 -0.0029 H26 -0.0008 0.0001 -0.0001 -0.0076 0.0016 -0.0034 H27 0.0010 -0.0003 0.0004 0.0099 -0.0054 0.0098 H28 0.0019 0.0011 0.0010 0.0181 0.0171 0.0230 H29 -0.0001 -0.0003 -0.0001 -0.0010 -0.0042 -0.0032 H30 0.0001 0.0004 0.0008 0.0010 0.0058 0.0184 H31 0.0005 -0.0003 0.0003 0.0051 -0.0056 0.0071 H32 0.0008 0.0001 -0.0002 0.0078 0.0009 -0.0048 H33 -0.0005 -0.0001 -0.0000 -0.0050 -0.0013 -0.0006 H34 -0.0005 0.0008 0.0001 -0.0046 0.0121 0.0029 H35 0.0003 0.0000 0.0001 0.0033 0.0004 0.0016 H36 0.0007 -0.0000 -0.0002 0.0069 -0.0003 -0.0043 H37 0.0008 0.0008 0.0004 0.0073 0.0124 0.0082 H38 0.0000 -0.0002 0.0003 0.0004 -0.0034 0.0058 H39 -0.0004 0.0006 0.0000 -0.0034 0.0096 0.0005 H40 0.0003 -0.0015 -0.0002 0.0025 -0.0238 -0.0050 H41 0.0002 0.0003 0.0000 0.0020 0.0054 0.0001 H42 -0.0015 -0.0002 -0.0005 -0.0140 -0.0040 -0.0105 H43 0.0007 0.0001 -0.0004 0.0063 0.0021 -0.0097 H44 -0.0009 0.0001 -0.0004 -0.0086 0.0017 -0.0088 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.052 6.053 0.269 8.374 K2 2.042 6.029 0.237 8.308 K3 2.071 6.102 0.342 8.515 K4 2.041 6.035 0.244 8.320 Mg1 0.251 0.373 0.240 0.864 Mg2 0.259 0.397 0.262 0.918 Mg4 0.271 0.389 0.247 0.907 Mg6 0.275 0.389 0.240 0.905 S1 1.050 1.897 0.811 3.758 S2 1.055 1.906 0.813 3.774 S3 1.051 1.898 0.811 3.760 S4 1.052 1.901 0.811 3.765 Cl1 1.316 2.863 0.003 4.183 Cl2 1.318 2.854 0.003 4.174 Cl3 1.317 2.850 0.002 4.170 Cl4 1.316 2.869 0.003 4.189 O1 1.258 2.924 0.014 4.195 O2 1.275 2.886 0.018 4.179 O3 1.271 2.887 0.017 4.175 O4 1.266 2.890 0.015 4.171 O5 1.253 2.932 0.012 4.198 O6 1.279 2.885 0.020 4.183 O7 1.272 2.897 0.018 4.188 O8 1.269 2.900 0.016 4.184 O9 1.272 2.888 0.017 4.177 O10 1.258 2.923 0.014 4.195 O11 1.257 2.921 0.014 4.191 O12 1.258 2.922 0.013 4.193 O13 1.257 2.921 0.014 4.191 O14 1.259 2.922 0.014 4.194 O15 1.270 2.896 0.017 4.183 O16 1.269 2.896 0.017 4.182 O17 1.232 2.985 0.012 4.228 O18 1.234 2.978 0.012 4.224 O19 1.237 2.979 0.012 4.228 O20 1.232 2.993 0.010 4.235 O21 1.239 2.958 0.012 4.210 O22 1.233 2.981 0.011 4.226 O23 1.235 2.976 0.012 4.222 O24 1.241 2.960 0.013 4.214 O25 1.238 2.975 0.012 4.225 O26 1.235 2.988 0.012 4.234 O27 1.236 2.984 0.012 4.231 H1 0.142 0.006 0.000 0.148 H2 0.151 0.006 0.000 0.158 H3 0.142 0.006 0.000 0.148 H4 0.152 0.006 0.000 0.158 H5 0.147 0.006 0.000 0.153 H6 0.151 0.006 0.000 0.157 H7 0.146 0.006 0.000 0.152 H8 0.136 0.006 0.000 0.142 H9 0.146 0.006 0.000 0.152 H10 0.136 0.006 0.000 0.142 H11 0.147 0.006 0.000 0.153 H12 0.155 0.006 0.000 0.161 H13 0.144 0.006 0.000 0.150 H14 0.151 0.006 0.000 0.157 H15 0.141 0.006 0.000 0.148 H16 0.147 0.006 0.000 0.154 H17 0.150 0.006 0.000 0.157 H18 0.150 0.006 0.000 0.156 H19 0.144 0.006 0.000 0.150 H20 0.148 0.006 0.000 0.154 H21 0.145 0.006 0.000 0.151 H22 0.149 0.006 0.000 0.155 K5 2.058 6.066 0.287 8.411 K6 2.030 6.003 0.197 8.230 K7 2.049 6.056 0.276 8.381 K8 2.050 6.057 0.275 8.381 Mg7 0.271 0.391 0.249 0.911 Mg10 0.288 0.399 0.239 0.926 Mg11 0.272 0.386 0.237 0.894 Mg13 0.298 0.431 0.273 1.001 S5 1.054 1.904 0.810 3.768 S6 1.049 1.898 0.818 3.765 S7 1.056 1.892 0.787 3.735 S8 1.056 1.903 0.804 3.763 Cl5 1.317 2.849 0.002 4.168 Cl6 1.318 2.850 0.003 4.172 Cl7 1.316 2.872 0.004 4.191 Cl8 1.317 2.858 0.003 4.178 O28 1.265 2.886 0.014 4.165 O29 1.268 2.890 0.015 4.173 O30 1.265 2.914 0.016 4.195 O31 1.277 2.886 0.020 4.183 O32 1.273 2.886 0.017 4.177 O33 1.258 2.931 0.015 4.204 O34 1.266 2.901 0.014 4.180 O35 1.254 2.924 0.013 4.190 O36 1.277 2.880 0.019 4.176 O37 1.266 2.893 0.015 4.174 O38 1.262 2.892 0.012 4.166 O39 1.274 2.884 0.018 4.176 O40 1.263 2.917 0.015 4.195 O41 1.257 2.925 0.013 4.195 O42 1.269 2.894 0.017 4.180 O43 1.269 2.904 0.016 4.190 O44 1.242 2.946 0.014 4.203 O45 1.233 2.981 0.011 4.225 O46 1.239 2.978 0.012 4.228 O47 1.242 2.952 0.011 4.205 O48 1.233 2.981 0.012 4.226 O49 1.239 2.958 0.013 4.210 O50 1.238 2.963 0.013 4.214 O51 1.232 2.984 0.011 4.226 O52 1.232 2.985 0.011 4.228 O53 1.229 2.986 0.011 4.227 O54 1.245 2.948 0.014 4.207 H23 0.151 0.006 0.000 0.158 H24 0.159 0.006 0.000 0.165 H25 0.139 0.006 0.000 0.145 H26 0.146 0.006 0.000 0.152 H27 0.148 0.006 0.000 0.154 H28 0.145 0.006 0.000 0.151 H29 0.145 0.006 0.000 0.151 H30 0.137 0.006 0.000 0.143 H31 0.143 0.006 0.000 0.150 H32 0.143 0.006 0.000 0.149 H33 0.148 0.006 0.000 0.154 H34 0.155 0.006 0.000 0.161 H35 0.148 0.006 0.000 0.154 H36 0.156 0.006 0.000 0.163 H37 0.152 0.006 0.000 0.158 H38 0.130 0.006 0.000 0.136 H39 0.147 0.006 0.000 0.153 H40 0.149 0.006 0.000 0.156 H41 0.143 0.006 0.000 0.150 H42 0.140 0.006 0.000 0.146 H43 0.151 0.006 0.000 0.157 H44 0.150 0.006 0.000 0.156 Analysis of the electronic structure: The system is an insulator with a direct gap of 4.499 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.276 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.223 eV with respect to the Fermi level. The center of the gap is located at 1.973604 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 21 May 2023 at 18:17:55 CST after 94457 s (26:14:17) Entire job completed on Sun 21 May 2023 at 18:17:55 CST after 94458 s (26:14:18) and running 1 tasks.