[Thu May 18 09:59:30 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 'accurate' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-05 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: 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: -680.299877 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -670.634697 eV Van der Waals: -9.665180 eV Initial VASP energy: -680.224170 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.075707 eV gained after 132 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.149939 -680.299877 eV = -32819.472 -65638.944 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: -34.000 MPa = -340.000 bar XX YY ZZ YZ XZ XY Stress: 12.311 -25.909 114.880 8.507 -6.279 -43.166 MPa = 0.123 -0.259 1.149 0.085 -0.063 -0.432 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 0.8778 0.4992 0.1713 0.8844 0.5025 0.1694 K2 0.5706 0.5266 0.2706 0.5740 0.5294 0.2690 K3 0.5831 0.8288 0.2686 0.5810 0.8311 0.2727 K4 0.5934 0.1620 0.2496 0.5923 0.1619 0.2502 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 0.2006 0.2513 0.0318 0.1983 0.2476 0.0323 Mg5 0.1864 0.8138 0.3724 0.1830 0.8113 0.3756 S1 0.8852 0.8443 0.3456 0.8825 0.8392 0.3490 S2 0.8753 0.1634 0.3464 0.8745 0.1637 0.3470 S3 0.3923 0.6686 0.3502 0.3916 0.6696 0.3489 S4 0.4077 0.3275 0.3410 0.4066 0.3291 0.3402 Cl1 0.2268 0.5040 0.2528 0.2278 0.5056 0.2519 Cl2 0.8670 0.4613 0.3155 0.8724 0.4639 0.3140 Cl3 0.2693 0.8738 0.2855 0.2686 0.8749 0.2905 Cl4 0.2925 0.0930 0.2727 0.2891 0.0915 0.2727 O1 0.4827 0.7211 0.3859 0.4804 0.7245 0.3836 O2 0.4730 0.2666 0.3817 0.4744 0.2703 0.3818 O3 0.9880 0.7802 0.3692 0.9858 0.7747 0.3718 O4 0.8740 0.2514 0.3691 0.8790 0.2513 0.3703 O5 0.7452 0.8247 0.3653 0.7435 0.8218 0.3708 O6 0.7252 0.1355 0.3581 0.7227 0.1390 0.3589 O7 0.9330 0.9283 0.3638 0.9346 0.9229 0.3656 O8 0.9761 0.1105 0.3756 0.9721 0.1078 0.3753 O9 0.4007 0.5788 0.3683 0.4051 0.5803 0.3675 O10 0.4746 0.4128 0.3508 0.4760 0.4144 0.3466 O11 0.2402 0.6952 0.3617 0.2385 0.6935 0.3616 O12 0.2580 0.3440 0.3566 0.2587 0.3475 0.3576 O13 0.8944 0.8400 0.2798 0.8857 0.8333 0.2832 O14 0.8977 0.1621 0.2820 0.8958 0.1627 0.2825 O15 0.4232 0.6755 0.2874 0.4198 0.6767 0.2860 O16 0.4250 0.3002 0.2810 0.4179 0.2979 0.2810 O17 0.1133 0.5262 0.3907 0.1176 0.5323 0.3891 O18 0.2591 0.3286 0.9640 0.2671 0.3184 0.9625 O19 0.7864 0.6711 0.2502 0.7921 0.6630 0.2442 O20 0.7599 0.3117 0.2447 0.7614 0.3131 0.2451 O21 0.1669 0.9113 0.4251 0.1650 0.9080 0.4294 O22 0.2551 0.0673 0.4090 0.2501 0.0633 0.4089 O23 0.7430 0.6485 0.3619 0.7341 0.6472 0.3549 O24 0.6979 0.3721 0.4184 0.7001 0.3762 0.4144 O25 0.0868 0.6816 0.2616 0.0895 0.6828 0.2602 O26 0.0604 0.3215 0.2704 0.0623 0.3218 0.2698 O27 0.3161 0.5149 0.1099 0.3089 0.5080 0.1114 H1 0.0245 0.5116 0.3708 0.0290 0.5180 0.3692 H2 0.1219 0.5871 0.3902 0.1305 0.5931 0.3865 H3 0.2185 0.3832 0.9719 0.2323 0.3752 0.9664 H4 0.3598 0.3371 0.9641 0.3685 0.3228 0.9650 H5 0.7066 0.6647 0.2237 0.7125 0.6623 0.2170 H6 0.6980 0.3400 0.2156 0.6999 0.3414 0.2158 H7 0.7611 0.6641 0.2929 0.7618 0.6607 0.2864 H8 0.7822 0.3545 0.2743 0.7858 0.3568 0.2738 H9 0.2178 0.9660 0.4203 0.2150 0.9627 0.4228 H10 0.2849 0.0735 0.3682 0.2785 0.0688 0.3679 H11 0.0694 0.9265 0.4136 0.0673 0.9226 0.4181 H12 0.1614 0.0921 0.4077 0.1566 0.0883 0.4079 H13 0.8232 0.6806 0.3757 0.8189 0.6720 0.3709 H14 0.7770 0.3965 0.3970 0.7791 0.4006 0.3927 H15 0.6625 0.6815 0.3760 0.6594 0.6838 0.3701 H16 0.6157 0.4015 0.4022 0.6176 0.4048 0.3977 H17 0.0999 0.6217 0.2546 0.1059 0.6230 0.2534 H18 0.0107 0.3717 0.2847 0.0143 0.3731 0.2833 H19 0.1359 0.6918 0.2987 0.1367 0.6936 0.2976 H20 0.1228 0.3070 0.3029 0.1220 0.3067 0.3029 H21 0.2537 0.4745 0.0915 0.2519 0.4670 0.0907 H22 0.4013 0.4848 0.1203 0.3983 0.4812 0.1198 K5 0.9972 0.0008 0.2618 0.9906 -0.0025 0.2637 K6 0.3044 0.9734 0.1625 0.3010 0.9706 0.1640 K7 0.2816 0.3380 0.1834 0.2827 0.3381 0.1829 K8 0.2919 0.6712 0.1644 0.2940 0.6689 0.1604 Mg9 0.5904 0.0216 0.0810 0.5884 0.0194 0.0821 Mg10 0.2846 0.4784 0.3520 0.2866 0.4806 0.3510 Mg12 0.6886 0.6862 0.0606 0.6920 0.6887 0.0575 Mg14 0.6744 0.2487 0.4013 0.6767 0.2524 0.4007 S5 0.9997 0.3366 0.0866 0.0005 0.3363 0.0861 S6 0.9898 0.6557 0.0875 0.9925 0.6608 0.0841 S7 0.4673 0.1725 0.0921 0.4684 0.1709 0.0928 S8 0.4827 0.8314 0.0829 0.4834 0.8304 0.0841 Cl5 0.6482 0.9960 0.1802 0.6472 0.9944 0.1812 Cl6 0.0080 0.0387 0.1176 0.0026 0.0361 0.1191 Cl7 0.5825 0.4070 0.1604 0.5859 0.4085 0.1604 Cl8 0.6057 0.6262 0.1476 0.6064 0.6251 0.1425 O28 0.4020 0.2334 0.0513 0.4006 0.2297 0.0513 O29 0.3923 0.7789 0.0472 0.3946 0.7755 0.0495 O30 0.0010 0.2486 0.0640 -0.0040 0.2487 0.0627 O31 0.8870 0.7198 0.0639 0.8892 0.7253 0.0613 O32 0.1498 0.3645 0.0750 0.1523 0.3610 0.0741 O33 0.1298 0.6753 0.0678 0.1315 0.6782 0.0623 O34 0.8989 0.3895 0.0575 0.9029 0.3922 0.0578 O35 0.9420 0.5717 0.0693 0.9404 0.5771 0.0675 O36 0.4004 0.0872 0.0822 0.3990 0.0856 0.0864 O37 0.4743 0.9212 0.0648 0.4699 0.9197 0.0656 O38 0.6170 0.1560 0.0765 0.6163 0.1525 0.0754 O39 0.6348 0.8048 0.0714 0.6365 0.8065 0.0715 O40 0.9773 0.3379 0.1511 0.9792 0.3373 0.1506 O41 0.9806 0.6600 0.1533 0.9893 0.6667 0.1499 O42 0.4500 0.1998 0.1521 0.4571 0.2021 0.1521 O43 0.4518 0.8245 0.1457 0.4552 0.8233 0.1471 O44 0.7617 0.9738 0.0424 0.7574 0.9677 0.0440 O45 0.6159 0.1714 0.4691 0.6079 0.1816 0.4706 O46 0.1151 0.1883 0.1884 0.1136 0.1869 0.1880 O47 0.0886 0.8289 0.1828 0.0829 0.8370 0.1889 O48 0.6199 0.4327 0.0240 0.6249 0.4367 0.0241 O49 0.7081 0.5887 0.0080 0.7100 0.5920 0.0037 O50 0.1771 0.1279 0.0147 0.1749 0.1238 0.0187 O51 0.1320 0.8515 0.0712 0.1409 0.8528 0.0782 O52 0.8146 0.1785 0.1627 0.8127 0.1782 0.1633 O53 0.7882 0.8184 0.1715 0.7855 0.8172 0.1729 O54 0.5589 0.9851 0.3232 0.5661 0.9920 0.3217 H23 0.8505 0.9884 0.0623 0.8460 0.9820 0.0639 H24 0.7531 0.9129 0.0429 0.7445 0.9069 0.0466 H25 0.6565 0.1168 0.4612 0.6427 0.1248 0.4667 H26 0.5152 0.1629 0.4690 0.5065 0.1772 0.4681 H27 0.1770 0.1600 0.2175 0.1751 0.1586 0.2173 H28 0.1684 0.8353 0.2094 0.1625 0.8377 0.2161 H29 0.0928 0.1455 0.1588 0.0892 0.1432 0.1593 H30 0.1139 0.8359 0.1402 0.1132 0.8393 0.1466 H31 0.5901 0.4265 0.0649 0.5965 0.4312 0.0652 H32 0.6572 0.5340 0.0128 0.6600 0.5373 0.0102 H33 0.7136 0.4079 0.0254 0.7184 0.4117 0.0251 H34 0.8056 0.5735 0.0195 0.8077 0.5774 0.0149 H35 0.0980 0.1035 0.0361 0.0959 0.0994 0.0404 H36 0.0518 0.8194 0.0574 0.0561 0.8280 0.0621 H37 0.2593 0.0985 0.0309 0.2574 0.0952 0.0354 H38 0.2125 0.8185 0.0571 0.2156 0.8162 0.0629 H39 0.8643 0.1283 0.1484 0.8607 0.1269 0.1497 H40 0.7751 0.8783 0.1784 0.7691 0.8770 0.1797 H41 0.7522 0.1930 0.1302 0.7530 0.1933 0.1302 H42 0.7391 0.8082 0.1344 0.7383 0.8064 0.1355 H43 0.6213 0.0255 0.3415 0.6231 0.0330 0.3424 H44 0.4737 0.0152 0.3128 0.4767 0.0188 0.3133 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0001 0.0001 0.0000 0.0011 0.0018 0.0001 K2 -0.0000 0.0002 0.0000 -0.0004 0.0038 0.0007 K3 0.0004 -0.0001 0.0001 0.0034 -0.0012 0.0031 K4 -0.0001 -0.0001 -0.0000 -0.0006 -0.0013 -0.0002 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 -0.0004 -0.0002 -0.0001 -0.0038 -0.0037 -0.0015 Mg5 -0.0002 0.0005 0.0001 -0.0019 0.0082 0.0020 S1 0.0013 -0.0002 0.0004 0.0121 -0.0028 0.0089 S2 0.0008 -0.0005 -0.0002 0.0079 -0.0082 -0.0047 S3 -0.0007 0.0003 -0.0000 -0.0064 0.0054 -0.0008 S4 0.0006 -0.0003 0.0001 0.0058 -0.0046 0.0030 Cl1 0.0001 -0.0001 -0.0001 0.0012 -0.0009 -0.0021 Cl2 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0011 Cl3 -0.0001 0.0001 -0.0001 -0.0009 0.0024 -0.0013 Cl4 -0.0000 0.0000 -0.0001 -0.0002 0.0007 -0.0018 O1 0.0001 -0.0001 0.0002 0.0009 -0.0018 0.0046 O2 -0.0002 -0.0001 -0.0001 -0.0022 -0.0009 -0.0013 O3 -0.0012 0.0002 0.0000 -0.0119 0.0038 0.0002 O4 -0.0011 -0.0006 -0.0000 -0.0109 -0.0102 -0.0009 O5 -0.0008 -0.0003 0.0003 -0.0072 -0.0051 0.0062 O6 0.0000 0.0009 0.0003 0.0004 0.0146 0.0060 maximum gradient = 0.0158 O7 0.0003 0.0002 0.0001 0.0026 0.0040 0.0025 O8 -0.0003 -0.0001 0.0006 -0.0029 -0.0021 0.0143 O9 -0.0006 -0.0004 0.0000 -0.0056 -0.0068 0.0009 O10 0.0001 -0.0003 0.0002 0.0007 -0.0040 0.0044 O11 0.0008 -0.0005 -0.0001 0.0080 -0.0078 -0.0014 O12 -0.0003 -0.0003 -0.0001 -0.0027 -0.0045 -0.0014 O13 -0.0003 -0.0004 -0.0003 -0.0025 -0.0069 -0.0080 O14 -0.0003 0.0003 -0.0003 -0.0026 0.0052 -0.0074 O15 -0.0005 0.0001 -0.0002 -0.0049 0.0016 -0.0042 O16 0.0002 -0.0003 0.0002 0.0019 -0.0040 0.0035 O17 0.0006 -0.0001 0.0001 0.0056 -0.0022 0.0025 O18 -0.0004 -0.0004 -0.0002 -0.0034 -0.0072 -0.0036 O19 0.0003 0.0004 -0.0004 0.0032 0.0067 -0.0094 O20 -0.0003 -0.0002 -0.0004 -0.0031 -0.0035 -0.0098 O21 0.0004 -0.0005 0.0003 0.0041 -0.0079 0.0061 O22 0.0000 -0.0002 0.0002 0.0002 -0.0032 0.0049 O23 0.0001 -0.0001 -0.0002 0.0014 -0.0020 -0.0043 O24 0.0004 0.0003 -0.0000 0.0035 0.0045 -0.0008 O25 -0.0001 0.0006 -0.0002 -0.0012 0.0091 -0.0045 O26 -0.0003 0.0001 -0.0003 -0.0026 0.0020 -0.0061 O27 0.0000 -0.0003 -0.0001 0.0004 -0.0046 -0.0020 H1 -0.0004 -0.0000 -0.0001 -0.0037 -0.0004 -0.0014 H2 0.0004 0.0002 -0.0002 0.0038 0.0030 -0.0045 H3 -0.0004 -0.0003 -0.0001 -0.0035 -0.0040 -0.0017 H4 -0.0009 -0.0004 -0.0002 -0.0087 -0.0068 -0.0042 H5 0.0003 0.0002 -0.0002 0.0032 0.0038 -0.0036 H6 0.0002 -0.0001 0.0000 0.0015 -0.0017 0.0004 H7 0.0000 0.0002 0.0001 0.0005 0.0034 0.0026 H8 0.0005 0.0002 0.0000 0.0044 0.0036 0.0001 H9 -0.0004 -0.0000 0.0002 -0.0037 -0.0007 0.0044 H10 0.0001 -0.0002 -0.0000 0.0010 -0.0032 -0.0010 H11 -0.0005 -0.0003 0.0000 -0.0045 -0.0052 0.0009 H12 -0.0005 -0.0003 -0.0002 -0.0048 -0.0051 -0.0045 H13 0.0002 -0.0003 0.0000 0.0019 -0.0047 0.0008 H14 0.0002 0.0001 -0.0002 0.0017 0.0015 -0.0036 H15 -0.0001 -0.0001 0.0002 -0.0008 -0.0024 0.0045 H16 0.0004 0.0001 -0.0002 0.0040 0.0010 -0.0042 H17 -0.0003 -0.0003 -0.0001 -0.0024 -0.0048 -0.0024 H18 0.0005 0.0000 -0.0000 0.0043 0.0005 -0.0007 H19 0.0003 0.0000 0.0001 0.0027 0.0001 0.0013 H20 0.0001 -0.0004 -0.0001 0.0007 -0.0060 -0.0026 H21 0.0004 -0.0001 0.0001 0.0035 -0.0022 0.0029 H22 -0.0001 0.0002 -0.0001 -0.0007 0.0024 -0.0027 K5 -0.0001 -0.0001 -0.0000 -0.0011 -0.0018 -0.0001 K6 0.0000 -0.0002 -0.0000 0.0004 -0.0038 -0.0007 K7 0.0001 0.0001 0.0000 0.0006 0.0013 0.0002 K8 -0.0004 0.0001 -0.0001 -0.0034 0.0012 -0.0031 Mg9 -0.0002 0.0001 0.0000 -0.0015 0.0024 0.0007 Mg10 0.0002 -0.0001 -0.0000 0.0015 -0.0024 -0.0007 Mg12 0.0002 -0.0005 -0.0001 0.0019 -0.0082 -0.0020 Mg14 0.0004 0.0002 0.0001 0.0038 0.0037 0.0015 S5 -0.0008 0.0005 0.0002 -0.0079 0.0082 0.0047 S6 -0.0013 0.0002 -0.0004 -0.0121 0.0028 -0.0089 S7 -0.0006 0.0003 -0.0001 -0.0058 0.0046 -0.0030 S8 0.0007 -0.0003 0.0000 0.0064 -0.0054 0.0008 Cl5 -0.0001 0.0001 0.0001 -0.0012 0.0009 0.0021 Cl6 0.0000 0.0000 0.0000 0.0000 0.0003 0.0011 Cl7 0.0000 -0.0000 0.0001 0.0002 -0.0007 0.0018 Cl8 0.0001 -0.0001 0.0001 0.0009 -0.0024 0.0013 O28 0.0002 0.0001 0.0001 0.0022 0.0009 0.0013 O29 -0.0001 0.0001 -0.0002 -0.0009 0.0018 -0.0046 O30 0.0011 0.0006 0.0000 0.0109 0.0102 0.0009 O31 0.0012 -0.0002 -0.0000 0.0119 -0.0038 -0.0002 O32 -0.0000 -0.0009 -0.0003 -0.0004 -0.0146 -0.0060 O33 0.0008 0.0003 -0.0003 0.0072 0.0051 -0.0062 O34 0.0003 0.0001 -0.0006 0.0029 0.0021 -0.0143 O35 -0.0003 -0.0002 -0.0001 -0.0026 -0.0040 -0.0025 O36 -0.0001 0.0003 -0.0002 -0.0007 0.0040 -0.0044 O37 0.0006 0.0004 -0.0000 0.0056 0.0068 -0.0009 O38 0.0003 0.0003 0.0001 0.0027 0.0045 0.0014 O39 -0.0008 0.0005 0.0001 -0.0080 0.0078 0.0014 O40 0.0003 -0.0003 0.0003 0.0026 -0.0052 0.0074 O41 0.0003 0.0004 0.0003 0.0025 0.0069 0.0080 O42 -0.0002 0.0003 -0.0002 -0.0019 0.0040 -0.0035 O43 0.0005 -0.0001 0.0002 0.0049 -0.0016 0.0042 O44 -0.0006 0.0001 -0.0001 -0.0056 0.0022 -0.0025 O45 0.0004 0.0004 0.0002 0.0034 0.0072 0.0036 O46 0.0003 0.0002 0.0004 0.0031 0.0035 0.0098 O47 -0.0003 -0.0004 0.0004 -0.0032 -0.0067 0.0094 O48 -0.0000 0.0002 -0.0002 -0.0002 0.0032 -0.0049 O49 -0.0004 0.0005 -0.0003 -0.0041 0.0079 -0.0061 O50 -0.0004 -0.0003 0.0000 -0.0035 -0.0045 0.0008 O51 -0.0001 0.0001 0.0002 -0.0014 0.0020 0.0043 O52 0.0003 -0.0001 0.0003 0.0026 -0.0020 0.0061 O53 0.0001 -0.0006 0.0002 0.0012 -0.0091 0.0045 O54 -0.0000 0.0003 0.0001 -0.0004 0.0046 0.0020 H23 0.0004 0.0000 0.0001 0.0037 0.0004 0.0014 H24 -0.0004 -0.0002 0.0002 -0.0038 -0.0030 0.0045 H25 0.0004 0.0003 0.0001 0.0035 0.0040 0.0017 H26 0.0009 0.0004 0.0002 0.0087 0.0068 0.0042 H27 -0.0002 0.0001 -0.0000 -0.0015 0.0017 -0.0004 H28 -0.0003 -0.0002 0.0002 -0.0032 -0.0038 0.0036 H29 -0.0005 -0.0002 -0.0000 -0.0044 -0.0036 -0.0001 H30 -0.0000 -0.0002 -0.0001 -0.0005 -0.0034 -0.0026 H31 -0.0001 0.0002 0.0000 -0.0010 0.0032 0.0010 H32 0.0004 0.0000 -0.0002 0.0037 0.0007 -0.0044 H33 0.0005 0.0003 0.0002 0.0048 0.0051 0.0045 H34 0.0005 0.0003 -0.0000 0.0045 0.0052 -0.0009 H35 -0.0002 -0.0001 0.0002 -0.0017 -0.0015 0.0036 H36 -0.0002 0.0003 -0.0000 -0.0019 0.0047 -0.0008 H37 -0.0004 -0.0001 0.0002 -0.0040 -0.0010 0.0042 H38 0.0001 0.0001 -0.0002 0.0008 0.0024 -0.0045 H39 -0.0005 -0.0000 0.0000 -0.0043 -0.0005 0.0007 H40 0.0003 0.0003 0.0001 0.0024 0.0048 0.0024 H41 -0.0001 0.0004 0.0001 -0.0007 0.0060 0.0026 H42 -0.0003 -0.0000 -0.0001 -0.0027 -0.0001 -0.0013 H43 -0.0004 0.0001 -0.0001 -0.0035 0.0022 -0.0029 H44 0.0001 -0.0002 0.0001 0.0007 -0.0024 0.0027 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.034 6.019 0.227 8.281 K2 2.047 6.044 0.257 8.348 K3 2.034 6.024 0.231 8.288 K4 2.052 6.062 0.279 8.392 Mg1 0.258 0.394 0.259 0.910 Mg2 0.262 0.399 0.260 0.921 Mg3 0.274 0.398 0.253 0.925 Mg5 0.290 0.393 0.234 0.917 S1 1.054 1.904 0.813 3.771 S2 1.054 1.900 0.805 3.759 S3 1.054 1.902 0.806 3.762 S4 1.054 1.903 0.808 3.765 Cl1 1.316 2.866 0.003 4.185 Cl2 1.319 2.850 0.003 4.171 Cl3 1.315 2.874 0.003 4.193 Cl4 1.317 2.854 0.003 4.174 O1 1.279 2.881 0.019 4.179 O2 1.260 2.923 0.015 4.197 O3 1.260 2.908 0.013 4.182 O4 1.269 2.893 0.016 4.178 O5 1.278 2.891 0.020 4.188 O6 1.264 2.894 0.014 4.171 O7 1.272 2.893 0.017 4.181 O8 1.275 2.892 0.019 4.186 O9 1.259 2.924 0.014 4.197 O10 1.265 2.901 0.014 4.179 O11 1.259 2.910 0.012 4.181 O12 1.269 2.889 0.016 4.173 O13 1.257 2.918 0.013 4.189 O14 1.259 2.921 0.014 4.194 O15 1.271 2.890 0.017 4.179 O16 1.274 2.899 0.019 4.192 O17 1.236 2.976 0.012 4.224 O18 1.238 2.972 0.014 4.223 O19 1.237 2.977 0.011 4.225 O20 1.239 2.973 0.012 4.224 O21 1.236 2.972 0.011 4.219 O22 1.244 2.945 0.014 4.203 O23 1.242 2.956 0.014 4.212 O24 1.237 2.976 0.012 4.225 O25 1.234 2.987 0.012 4.234 O26 1.234 2.987 0.012 4.233 O27 1.244 2.946 0.014 4.204 H1 0.146 0.006 0.000 0.152 H2 0.149 0.006 0.000 0.155 H3 0.154 0.006 0.000 0.160 H4 0.152 0.006 0.000 0.159 H5 0.149 0.006 0.000 0.156 H6 0.143 0.006 0.000 0.149 H7 0.138 0.006 0.000 0.144 H8 0.148 0.006 0.000 0.154 H9 0.138 0.006 0.000 0.144 H10 0.151 0.006 0.000 0.157 H11 0.144 0.006 0.000 0.150 H12 0.151 0.006 0.000 0.157 H13 0.154 0.006 0.000 0.160 H14 0.148 0.006 0.000 0.154 H15 0.147 0.006 0.000 0.153 H16 0.147 0.006 0.000 0.153 H17 0.150 0.006 0.000 0.157 H18 0.147 0.006 0.000 0.153 H19 0.148 0.006 0.000 0.154 H20 0.149 0.006 0.000 0.155 H21 0.153 0.006 0.000 0.160 H22 0.154 0.006 0.000 0.161 K5 2.034 6.019 0.227 8.281 K6 2.047 6.044 0.257 8.348 K7 2.052 6.062 0.279 8.392 K8 2.034 6.024 0.231 8.288 Mg9 0.274 0.385 0.234 0.892 Mg10 0.274 0.385 0.234 0.892 Mg12 0.290 0.393 0.234 0.917 Mg14 0.274 0.398 0.253 0.925 S5 1.054 1.900 0.805 3.759 S6 1.054 1.904 0.813 3.771 S7 1.054 1.903 0.808 3.765 S8 1.054 1.902 0.806 3.762 Cl5 1.316 2.866 0.003 4.185 Cl6 1.319 2.850 0.003 4.171 Cl7 1.317 2.854 0.003 4.174 Cl8 1.315 2.874 0.003 4.193 O28 1.260 2.923 0.015 4.197 O29 1.279 2.881 0.019 4.179 O30 1.269 2.893 0.016 4.178 O31 1.260 2.908 0.013 4.182 O32 1.264 2.894 0.014 4.171 O33 1.278 2.891 0.020 4.188 O34 1.275 2.892 0.019 4.186 O35 1.272 2.893 0.017 4.181 O36 1.265 2.901 0.014 4.179 O37 1.259 2.924 0.014 4.197 O38 1.269 2.889 0.016 4.173 O39 1.259 2.910 0.012 4.181 O40 1.259 2.921 0.014 4.194 O41 1.257 2.918 0.013 4.189 O42 1.274 2.899 0.019 4.192 O43 1.271 2.890 0.017 4.179 O44 1.236 2.976 0.012 4.224 O45 1.238 2.972 0.014 4.223 O46 1.239 2.973 0.012 4.224 O47 1.237 2.977 0.011 4.225 O48 1.244 2.945 0.014 4.203 O49 1.236 2.972 0.011 4.219 O50 1.237 2.976 0.012 4.225 O51 1.242 2.956 0.014 4.212 O52 1.234 2.987 0.012 4.233 O53 1.234 2.987 0.012 4.234 O54 1.244 2.946 0.014 4.204 H23 0.146 0.006 0.000 0.152 H24 0.149 0.006 0.000 0.155 H25 0.154 0.006 0.000 0.160 H26 0.152 0.006 0.000 0.158 H27 0.143 0.006 0.000 0.149 H28 0.149 0.006 0.000 0.156 H29 0.148 0.006 0.000 0.154 H30 0.138 0.006 0.000 0.144 H31 0.151 0.006 0.000 0.157 H32 0.138 0.006 0.000 0.144 H33 0.151 0.006 0.000 0.157 H34 0.144 0.006 0.000 0.150 H35 0.148 0.006 0.000 0.154 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 0.150 0.006 0.000 0.157 H41 0.149 0.006 0.000 0.155 H42 0.148 0.006 0.000 0.154 H43 0.153 0.006 0.000 0.160 H44 0.154 0.006 0.000 0.161 Analysis of the electronic structure: The system is an insulator with a direct gap of 4.422 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.245 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.177 eV with respect to the Fermi level. The center of the gap is located at 1.965761 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 20:13:30 CST after 36836 s (10:13:56) Entire job completed on Thu 18 May 2023 at 20:13:30 CST after 36836 s (10:13:56) and running 1 tasks.