[Wed May 10 15:59:23 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 0.251 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: -680.416581 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -670.882551 eV Van der Waals: -9.534030 eV Initial VASP energy: -674.268780 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -6.147801 eV gained after 246 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.208291 -680.416581 eV = -32825.102 -65650.204 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 25.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 3854.078544 Ang^3 Density: 0.843 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: -214.000 MPa = -2.140 kbar XX YY ZZ YZ XZ XY Stress: 238.599 244.722 157.911 -0.000 -16.031 -0.000 MPa = 2.386 2.447 1.579 -0.000 -0.160 -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 0.0753 0.8258 0.5000 0.0631 K2 0.4898 0.5000 0.1659 0.4633 0.5000 0.1644 K3 0.5821 0.8075 0.1624 0.5828 0.8212 0.1821 K4 0.5821 0.1925 0.1624 0.5828 0.1788 0.1821 Mg1 0.9375 0.7500 0.1192 0.9251 0.7595 0.1307 Mg2 0.9375 0.2500 0.1192 0.9251 0.2405 0.1307 Mg3 0.1290 0.7502 0.3156 0.1448 0.7587 0.3191 Mg4 0.1290 0.2498 0.3156 0.1448 0.2413 0.3191 S1 0.8810 0.8289 0.2409 0.8882 0.8326 0.2461 S2 0.8810 0.1711 0.2409 0.8882 0.1674 0.2461 S3 0.3872 0.6711 0.2397 0.3947 0.6698 0.2386 S4 0.3872 0.3289 0.2397 0.3947 0.3302 0.2386 Cl1 0.1538 0.5000 0.1522 0.1428 0.5000 0.1121 Cl2 0.8006 0.5000 0.2045 0.7855 0.5000 0.1956 Cl3 0.2876 0.8887 0.1723 0.2893 0.8793 0.1476 Cl4 0.2876 0.1113 0.1723 0.2893 0.1207 0.1476 O1 0.4718 0.7404 0.2616 0.4930 0.7282 0.2644 O2 0.4718 0.2596 0.2616 0.4930 0.2718 0.2644 O3 0.9683 0.7597 0.2606 0.9878 0.7652 0.2574 O4 0.9683 0.2403 0.2606 0.9878 0.2348 0.2574 O5 0.7350 0.8175 0.2587 0.7482 0.8146 0.2662 O6 0.7350 0.1825 0.2587 0.7482 0.1854 0.2662 O7 0.9371 0.9105 0.2609 0.9417 0.9149 0.2645 O8 0.9371 0.0895 0.2609 0.9417 0.0851 0.2645 O9 0.4407 0.5901 0.2625 0.4171 0.5835 0.2577 O10 0.4407 0.4099 0.2625 0.4171 0.4165 0.2577 O11 0.2382 0.6836 0.2558 0.2471 0.6973 0.2486 O12 0.2382 0.3164 0.2558 0.2471 0.3027 0.2486 O13 0.8879 0.8333 0.1813 0.8770 0.8412 0.1850 O14 0.8879 0.1667 0.1813 0.8770 0.1588 0.1850 O15 0.4020 0.6677 0.1811 0.4201 0.6711 0.1794 O16 0.4020 0.3323 0.1811 0.4201 0.3289 0.1794 O17 0.1812 0.5000 0.2807 0.1574 0.5000 0.2838 O18 0.7830 0.6712 0.1480 0.8108 0.6556 0.1292 O19 0.7830 0.3288 0.1480 0.8108 0.3444 0.1292 O20 0.2049 0.8638 0.2895 0.2183 0.8722 0.2839 O21 0.2049 0.1362 0.2895 0.2183 0.1278 0.2839 O22 0.7113 0.6378 0.2946 0.7579 0.6329 0.2984 O23 0.7113 0.3622 0.2946 0.7579 0.3671 0.2984 O24 0.0855 0.6865 0.1612 0.0839 0.6852 0.1605 O25 0.0855 0.3135 0.1612 0.0839 0.3148 0.1605 H1 0.1729 0.5000 0.2415 0.1357 0.5000 0.2459 H2 0.0867 0.5000 0.2950 0.0698 0.5000 0.3033 H3 0.7141 0.6529 0.1205 0.7233 0.6524 0.1069 H4 0.7141 0.3471 0.1205 0.7233 0.3476 0.1069 H5 0.8002 0.6209 0.1700 0.8074 0.6102 0.1564 H6 0.8002 0.3791 0.1700 0.8074 0.3898 0.1564 H7 0.2585 0.8617 0.2554 0.2509 0.8608 0.2476 H8 0.2585 0.1383 0.2554 0.2509 0.1392 0.2476 H9 0.1169 0.8912 0.2793 0.1261 0.8989 0.2796 H10 0.1169 0.1088 0.2793 0.1261 0.1011 0.2796 H11 0.7931 0.6362 0.2710 0.8582 0.6400 0.3050 H12 0.7931 0.3638 0.2710 0.8582 0.3600 0.3050 H13 0.6376 0.6057 0.2769 0.7476 0.6025 0.2648 H14 0.6376 0.3943 0.2769 0.7476 0.3975 0.2648 H15 0.0952 0.6253 0.1578 0.0826 0.6246 0.1543 H16 0.0952 0.3747 0.1578 0.0826 0.3754 0.1543 H17 0.1251 0.6991 0.1965 0.1365 0.6942 0.1952 H18 0.1251 0.3009 0.1965 0.1365 0.3058 0.1952 K5 0.0040 0.0000 0.1631 0.0040 0.0000 0.1680 K7 0.3852 0.0000 0.0726 0.3564 0.0000 0.0536 K9 0.2929 0.3075 0.0760 0.2997 0.3084 0.0878 K10 0.2929 0.6925 0.0760 0.2997 0.6916 0.0878 Mg5 0.8750 0.0000 0.3169 0.8749 0.0000 0.3291 Mg6 0.3750 0.5000 0.3169 0.3614 0.5000 0.3201 Mg7 0.6210 0.7502 0.3182 0.6398 0.7357 0.3286 Mg8 0.6210 0.2498 0.3182 0.6398 0.2643 0.3286 S5 0.8690 0.8289 0.3930 0.8876 0.8272 0.3955 S6 0.8690 0.1711 0.3930 0.8876 0.1728 0.3955 S7 0.3628 0.6711 0.3941 0.3694 0.6700 0.3932 S8 0.3628 0.3289 0.3941 0.3694 0.3300 0.3932 Cl5 0.7212 0.0000 0.0862 0.6724 0.0000 0.0794 Cl6 0.0744 0.0000 0.0339 0.0437 0.0000 0.0406 Cl8 0.5874 0.3887 0.0661 0.5925 0.3554 0.0478 Cl9 0.5874 0.6113 0.0661 0.5925 0.6446 0.0478 O27 0.2782 0.7404 0.3722 0.3064 0.7469 0.3679 O28 0.2782 0.2596 0.3722 0.3064 0.2531 0.3679 O29 0.7817 0.7597 0.3732 0.8071 0.7516 0.3765 O30 0.7817 0.2403 0.3732 0.8071 0.2484 0.3765 O31 0.0150 0.8175 0.3751 0.0248 0.8255 0.3674 O32 0.0150 0.1825 0.3751 0.0248 0.1745 0.3674 O33 0.8129 0.9105 0.3729 0.8088 0.9036 0.3751 O34 0.8129 0.0895 0.3729 0.8088 0.0964 0.3751 O35 0.3093 0.5901 0.3713 0.2949 0.5958 0.3664 O36 0.3093 0.4099 0.3713 0.2949 0.4042 0.3664 O37 0.5118 0.6836 0.3780 0.5186 0.6675 0.3768 O38 0.5118 0.3164 0.3780 0.5186 0.3325 0.3768 O41 0.8621 0.8333 0.4526 0.9010 0.8291 0.4528 O42 0.8621 0.1667 0.4526 0.9010 0.1709 0.4528 O45 0.3480 0.6677 0.4527 0.3500 0.6676 0.4502 O46 0.3480 0.3323 0.4527 0.3500 0.3324 0.4502 O47 0.5688 0.5000 0.3531 0.5582 0.5000 0.3503 O48 0.6779 0.0000 0.2885 0.6790 0.0000 0.2933 O49 0.0721 0.0000 0.3453 0.0787 0.0000 0.3522 O50 0.0920 0.1712 0.0904 0.0623 0.1841 0.0801 O51 0.0920 0.8288 0.0904 0.0623 0.8159 0.0801 O52 0.5451 0.8638 0.3443 0.5497 0.8496 0.3502 O53 0.5451 0.1362 0.3443 0.5497 0.1504 0.3502 O54 0.0387 0.6378 0.3392 0.0423 0.6468 0.3440 O55 0.0387 0.3622 0.3392 0.0423 0.3532 0.3440 O56 0.7895 0.1865 0.0772 0.7614 0.1932 0.0820 O57 0.7895 0.8135 0.0772 0.7614 0.8068 0.0820 O60 0.5736 0.0000 0.1927 0.5588 0.0000 0.1924 O61 0.1764 0.0000 0.4411 0.1082 0.0000 0.4557 H21 0.5771 0.5000 0.3923 0.5689 0.5000 0.3889 H22 0.6633 0.5000 0.3388 0.6510 0.5000 0.3351 H23 0.6479 0.0000 0.2503 0.6432 0.0000 0.2566 H24 0.1021 0.0000 0.3835 0.0960 0.0000 0.3919 H25 0.5912 0.0000 0.3090 0.5982 0.0000 0.3167 H26 0.1588 0.0000 0.3248 0.1694 0.0000 0.3352 H27 0.1609 0.1529 0.1180 0.1416 0.1617 0.1027 H28 0.1609 0.8471 0.1180 0.1416 0.8383 0.1027 H29 0.0748 0.1209 0.0685 0.0339 0.1338 0.0595 H30 0.0748 0.8791 0.0685 0.0339 0.8662 0.0595 H33 0.4915 0.8617 0.3784 0.4695 0.8367 0.3730 H34 0.4915 0.1383 0.3784 0.4695 0.1633 0.3730 H35 0.6331 0.8912 0.3545 0.6263 0.8765 0.3707 H36 0.6331 0.1088 0.3545 0.6263 0.1235 0.3707 H37 0.9569 0.6362 0.3628 0.9850 0.6660 0.3742 H38 0.9569 0.3638 0.3628 0.9850 0.3340 0.3742 H39 0.1124 0.6057 0.3569 0.1286 0.6181 0.3585 H40 0.1124 0.3943 0.3569 0.1286 0.3819 0.3585 H41 0.7798 0.1253 0.0806 0.7424 0.1342 0.0731 H42 0.7798 0.8747 0.0806 0.7424 0.8658 0.0731 H45 0.7499 0.1991 0.0419 0.7026 0.2302 0.0599 H46 0.7499 0.8009 0.0419 0.7026 0.7698 0.0599 H49 0.6156 0.0000 0.1561 0.5955 0.0000 0.1550 H50 0.1344 0.0000 0.4777 0.0218 0.0000 0.4760 H51 0.4718 0.0000 0.1899 0.4574 0.0000 0.1889 H52 0.2782 0.0000 0.4439 0.1844 0.0000 0.4811 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0000 0.0000 0.0004 -0.0001 0.0000 0.0110 K2 0.0008 0.0000 -0.0003 0.0078 0.0000 -0.0086 K3 0.0004 0.0003 -0.0002 0.0036 0.0047 -0.0052 K4 0.0004 -0.0003 -0.0002 0.0036 -0.0047 -0.0052 Mg1 0.0000 0.0002 0.0001 0.0002 0.0036 0.0035 Mg2 0.0000 -0.0002 0.0001 0.0002 -0.0036 0.0035 Mg3 0.0014 -0.0002 -0.0004 0.0131 -0.0034 -0.0100 Mg4 0.0014 0.0002 -0.0004 0.0131 0.0034 -0.0100 S1 -0.0035 0.0014 -0.0006 -0.0337 0.0228 -0.0147 maximum gradient = 0.0433 S2 -0.0035 -0.0014 -0.0006 -0.0337 -0.0228 -0.0147 S3 -0.0010 -0.0003 -0.0005 -0.0097 -0.0042 -0.0118 S4 -0.0010 0.0003 -0.0005 -0.0097 0.0042 -0.0118 Cl1 0.0001 0.0000 -0.0002 0.0008 0.0000 -0.0051 Cl2 0.0007 0.0000 0.0002 0.0064 0.0000 0.0044 Cl3 -0.0001 0.0001 0.0000 -0.0005 0.0013 0.0006 Cl4 -0.0001 -0.0001 0.0000 -0.0005 -0.0013 0.0006 O1 0.0017 0.0006 0.0006 0.0163 0.0099 0.0140 O2 0.0017 -0.0006 0.0006 0.0163 -0.0099 0.0140 O3 -0.0000 -0.0007 0.0008 -0.0001 -0.0114 0.0191 O4 -0.0000 0.0007 0.0008 -0.0001 0.0114 0.0191 O5 0.0041 -0.0011 0.0000 0.0393 -0.0171 0.0009 O6 0.0041 0.0011 0.0000 0.0393 0.0171 0.0009 O7 -0.0001 -0.0003 0.0006 -0.0012 -0.0055 0.0153 O8 -0.0001 0.0003 0.0006 -0.0012 0.0055 0.0153 O9 -0.0011 -0.0008 -0.0003 -0.0107 -0.0132 -0.0073 O10 -0.0011 0.0008 -0.0003 -0.0107 0.0132 -0.0073 O11 -0.0022 -0.0007 -0.0001 -0.0214 -0.0118 -0.0019 O12 -0.0022 0.0007 -0.0001 -0.0214 0.0118 -0.0019 O13 -0.0005 -0.0020 -0.0008 -0.0048 -0.0327 -0.0203 O14 -0.0005 0.0020 -0.0008 -0.0048 0.0327 -0.0203 O15 -0.0005 -0.0008 -0.0008 -0.0045 -0.0128 -0.0194 O16 -0.0005 0.0008 -0.0008 -0.0045 0.0128 -0.0194 O17 -0.0004 0.0000 0.0001 -0.0034 0.0000 0.0025 O18 0.0005 -0.0003 -0.0001 0.0051 -0.0041 -0.0036 O19 0.0005 0.0003 -0.0001 0.0051 0.0041 -0.0036 O20 0.0011 0.0005 -0.0002 0.0106 0.0079 -0.0053 O21 0.0011 -0.0005 -0.0002 0.0106 -0.0079 -0.0053 O22 -0.0010 -0.0005 0.0001 -0.0098 -0.0088 0.0030 O23 -0.0010 0.0005 0.0001 -0.0098 0.0088 0.0030 O24 0.0005 0.0002 -0.0001 0.0047 0.0040 -0.0032 O25 0.0005 -0.0002 -0.0001 0.0047 -0.0040 -0.0032 H1 -0.0008 0.0000 0.0008 -0.0079 0.0000 0.0212 H2 0.0006 0.0000 0.0003 0.0060 0.0000 0.0063 H3 -0.0003 0.0001 0.0003 -0.0026 0.0009 0.0086 H4 -0.0003 -0.0001 0.0003 -0.0026 -0.0009 0.0086 H5 0.0001 0.0004 0.0001 0.0011 0.0063 0.0028 H6 0.0001 -0.0004 0.0001 0.0011 -0.0063 0.0028 H7 -0.0004 -0.0002 0.0001 -0.0041 -0.0025 0.0032 H8 -0.0004 0.0002 0.0001 -0.0041 0.0025 0.0032 H9 -0.0006 0.0004 0.0001 -0.0061 0.0062 0.0022 H10 -0.0006 -0.0004 0.0001 -0.0061 -0.0062 0.0022 H11 0.0018 -0.0001 0.0005 0.0170 -0.0013 0.0115 H12 0.0018 0.0001 0.0005 0.0170 0.0013 0.0115 H13 0.0014 0.0006 0.0001 0.0133 0.0092 0.0013 H14 0.0014 -0.0006 0.0001 0.0133 -0.0092 0.0013 H15 0.0002 -0.0001 0.0001 0.0024 -0.0011 0.0033 H16 0.0002 0.0001 0.0001 0.0024 0.0011 0.0033 H17 0.0001 -0.0004 -0.0003 0.0010 -0.0057 -0.0067 H18 0.0001 0.0004 -0.0003 0.0010 0.0057 -0.0067 K5 0.0003 0.0000 0.0001 0.0027 0.0000 0.0015 K7 -0.0005 0.0000 -0.0001 -0.0051 0.0000 -0.0017 K9 -0.0004 0.0002 0.0000 -0.0040 0.0032 0.0002 K10 -0.0004 -0.0002 0.0000 -0.0040 -0.0032 0.0002 Mg5 -0.0012 0.0000 0.0006 -0.0113 0.0000 0.0149 Mg6 -0.0004 0.0000 -0.0001 -0.0037 0.0000 -0.0031 Mg7 -0.0002 0.0004 -0.0004 -0.0019 0.0059 -0.0112 Mg8 -0.0002 -0.0004 -0.0004 -0.0019 -0.0059 -0.0112 S5 -0.0012 0.0002 0.0013 -0.0115 0.0037 0.0320 S6 -0.0012 -0.0002 0.0013 -0.0115 -0.0037 0.0320 S7 -0.0009 -0.0003 0.0002 -0.0086 -0.0043 0.0055 S8 -0.0009 0.0003 0.0002 -0.0086 0.0043 0.0055 Cl5 0.0006 0.0000 -0.0003 0.0062 0.0000 -0.0070 Cl6 -0.0005 0.0000 0.0002 -0.0052 0.0000 0.0049 Cl8 0.0007 0.0001 -0.0001 0.0069 0.0024 -0.0031 Cl9 0.0007 -0.0001 -0.0001 0.0069 -0.0024 -0.0031 O27 0.0003 -0.0003 -0.0001 0.0031 -0.0051 -0.0029 O28 0.0003 0.0003 -0.0001 0.0031 0.0051 -0.0029 O29 -0.0000 0.0003 -0.0001 -0.0003 0.0050 -0.0033 O30 -0.0000 -0.0003 -0.0001 -0.0003 -0.0050 -0.0033 O31 -0.0017 0.0006 -0.0002 -0.0165 0.0103 -0.0038 O32 -0.0017 -0.0006 -0.0002 -0.0165 -0.0103 -0.0038 O33 0.0019 -0.0008 -0.0003 0.0184 -0.0124 -0.0086 O34 0.0019 0.0008 -0.0003 0.0184 0.0124 -0.0086 O35 0.0017 0.0004 0.0000 0.0159 0.0072 0.0001 O36 0.0017 -0.0004 0.0000 0.0159 -0.0072 0.0001 O37 -0.0009 -0.0006 0.0001 -0.0082 -0.0089 0.0035 O38 -0.0009 0.0006 0.0001 -0.0082 0.0089 0.0035 O41 0.0007 0.0001 -0.0014 0.0064 0.0020 -0.0350 O42 0.0007 -0.0001 -0.0014 0.0064 -0.0020 -0.0350 O45 0.0004 0.0002 -0.0002 0.0037 0.0032 -0.0038 O46 0.0004 -0.0002 -0.0002 0.0037 -0.0032 -0.0038 O47 0.0012 0.0000 -0.0010 0.0120 0.0000 -0.0241 O48 -0.0005 0.0000 -0.0002 -0.0046 0.0000 -0.0045 O49 -0.0006 0.0000 0.0007 -0.0058 0.0000 0.0185 O50 0.0008 0.0000 0.0003 0.0075 0.0007 0.0069 O51 0.0008 -0.0000 0.0003 0.0075 -0.0007 0.0069 O52 0.0012 -0.0006 -0.0001 0.0120 -0.0102 -0.0032 O53 0.0012 0.0006 -0.0001 0.0120 0.0102 -0.0032 O54 0.0005 0.0007 0.0003 0.0052 0.0105 0.0081 O55 0.0005 -0.0007 0.0003 0.0052 -0.0105 0.0081 O56 0.0002 -0.0000 -0.0002 0.0020 -0.0008 -0.0047 O57 0.0002 0.0000 -0.0002 0.0020 0.0008 -0.0047 O60 -0.0027 0.0000 -0.0001 -0.0260 0.0000 -0.0021 O61 -0.0019 0.0000 -0.0003 -0.0184 0.0000 -0.0065 H21 -0.0003 0.0000 0.0007 -0.0028 0.0000 0.0178 H22 -0.0015 0.0000 -0.0006 -0.0142 0.0000 -0.0143 H23 -0.0005 0.0000 0.0002 -0.0044 0.0000 0.0039 H24 0.0015 0.0000 0.0003 0.0145 0.0000 0.0076 H25 0.0003 0.0000 -0.0003 0.0028 0.0000 -0.0075 H26 -0.0009 0.0000 0.0006 -0.0088 0.0000 0.0161 H27 -0.0008 -0.0001 0.0001 -0.0077 -0.0017 0.0031 H28 -0.0008 0.0001 0.0001 -0.0077 0.0017 0.0031 H29 -0.0002 -0.0000 0.0001 -0.0017 -0.0006 0.0035 H30 -0.0002 0.0000 0.0001 -0.0017 0.0006 0.0035 H33 0.0002 -0.0002 -0.0003 0.0023 -0.0040 -0.0080 H34 0.0002 0.0002 -0.0003 0.0023 0.0040 -0.0080 H35 -0.0007 0.0001 -0.0001 -0.0070 0.0010 -0.0026 H36 -0.0007 -0.0001 -0.0001 -0.0070 -0.0010 -0.0026 H37 0.0011 -0.0001 0.0000 0.0104 -0.0019 0.0008 H38 0.0011 0.0001 0.0000 0.0104 0.0019 0.0008 H39 0.0003 -0.0004 0.0003 0.0030 -0.0065 0.0078 H40 0.0003 0.0004 0.0003 0.0030 0.0065 0.0078 H41 -0.0002 -0.0003 0.0001 -0.0018 -0.0049 0.0035 H42 -0.0002 0.0003 0.0001 -0.0018 0.0049 0.0035 H45 -0.0003 0.0001 0.0001 -0.0026 0.0011 0.0032 H46 -0.0003 -0.0001 0.0001 -0.0026 -0.0011 0.0032 H49 0.0002 0.0000 -0.0001 0.0024 0.0000 -0.0023 H50 -0.0035 0.0000 0.0001 -0.0333 0.0000 0.0017 H51 0.0008 0.0000 0.0001 0.0080 0.0000 0.0031 H52 -0.0002 0.0000 0.0006 -0.0018 0.0000 0.0149 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.017 5.970 0.153 8.140 K2 2.046 6.040 0.265 8.351 K3 2.060 6.075 0.311 8.446 K4 2.060 6.075 0.311 8.446 Mg1 0.281 0.419 0.270 0.970 Mg2 0.281 0.419 0.270 0.970 Mg3 0.258 0.384 0.251 0.893 Mg4 0.258 0.384 0.251 0.893 S1 1.051 1.905 0.821 3.777 S2 1.051 1.905 0.821 3.777 S3 1.050 1.900 0.817 3.767 S4 1.050 1.900 0.817 3.767 Cl1 1.316 2.835 0.001 4.152 Cl2 1.318 2.849 0.003 4.170 Cl3 1.317 2.853 0.002 4.173 Cl4 1.317 2.853 0.002 4.173 O1 1.262 2.925 0.016 4.203 O2 1.262 2.925 0.016 4.203 O3 1.267 2.918 0.017 4.203 O4 1.267 2.918 0.017 4.203 O5 1.268 2.918 0.017 4.203 O6 1.268 2.918 0.017 4.203 O7 1.264 2.916 0.015 4.196 O8 1.264 2.916 0.015 4.196 O9 1.262 2.926 0.016 4.204 O10 1.262 2.926 0.016 4.204 O11 1.262 2.905 0.014 4.181 O12 1.262 2.905 0.014 4.181 O13 1.255 2.926 0.012 4.193 O14 1.255 2.926 0.012 4.193 O15 1.264 2.901 0.015 4.179 O16 1.264 2.901 0.015 4.179 O17 1.236 2.978 0.014 4.228 O18 1.234 2.985 0.010 4.229 O19 1.234 2.985 0.010 4.229 O20 1.245 2.958 0.014 4.217 O21 1.245 2.958 0.014 4.217 O22 1.237 2.972 0.013 4.223 O23 1.237 2.972 0.013 4.223 O24 1.231 2.984 0.011 4.226 O25 1.231 2.984 0.011 4.226 H1 0.157 0.006 0.000 0.164 H2 0.155 0.006 0.000 0.161 H3 0.141 0.006 0.000 0.147 H4 0.141 0.006 0.000 0.147 H5 0.144 0.006 0.000 0.150 H6 0.144 0.006 0.000 0.150 H7 0.155 0.006 0.000 0.161 H8 0.155 0.006 0.000 0.161 H9 0.149 0.006 0.000 0.155 H10 0.149 0.006 0.000 0.155 H11 0.149 0.006 0.000 0.156 H12 0.149 0.006 0.000 0.156 H13 0.155 0.006 0.000 0.161 H14 0.155 0.006 0.000 0.161 H15 0.150 0.006 0.000 0.156 H16 0.150 0.006 0.000 0.156 H17 0.136 0.006 0.000 0.142 H18 0.136 0.006 0.000 0.142 K5 2.032 6.013 0.215 8.260 K7 2.043 6.006 0.199 8.248 K9 2.043 6.027 0.243 8.313 K10 2.043 6.027 0.243 8.313 Mg5 0.250 0.375 0.247 0.873 Mg6 0.250 0.381 0.255 0.886 Mg7 0.249 0.370 0.241 0.860 Mg8 0.249 0.370 0.241 0.860 S5 1.050 1.898 0.813 3.761 S6 1.050 1.898 0.813 3.761 S7 1.051 1.899 0.809 3.759 S8 1.051 1.899 0.809 3.759 Cl5 1.318 2.840 0.002 4.161 Cl6 1.318 2.840 0.002 4.160 Cl8 1.318 2.843 0.002 4.163 Cl9 1.318 2.843 0.002 4.163 O27 1.257 2.923 0.013 4.194 O28 1.257 2.923 0.013 4.194 O29 1.256 2.920 0.013 4.189 O30 1.256 2.920 0.013 4.189 O31 1.256 2.939 0.014 4.209 O32 1.256 2.939 0.014 4.209 O33 1.256 2.917 0.012 4.185 O34 1.256 2.917 0.012 4.185 O35 1.254 2.918 0.012 4.183 O36 1.254 2.918 0.012 4.183 O37 1.258 2.930 0.015 4.203 O38 1.258 2.930 0.015 4.203 O41 1.281 2.880 0.021 4.182 O42 1.281 2.880 0.021 4.182 O45 1.283 2.877 0.021 4.182 O46 1.283 2.877 0.021 4.182 O47 1.231 2.999 0.013 4.242 O48 1.232 2.993 0.013 4.238 O49 1.229 2.998 0.011 4.239 O50 1.238 2.968 0.011 4.218 O51 1.238 2.968 0.011 4.218 O52 1.239 2.971 0.013 4.222 O53 1.239 2.971 0.013 4.222 O54 1.239 2.965 0.012 4.215 O55 1.239 2.965 0.012 4.215 O56 1.233 2.980 0.011 4.224 O57 1.233 2.980 0.011 4.224 O60 1.242 2.955 0.013 4.210 O61 1.236 2.969 0.014 4.219 H21 0.155 0.006 0.000 0.161 H22 0.156 0.006 0.000 0.162 H23 0.150 0.006 0.000 0.157 H24 0.138 0.006 0.000 0.145 H25 0.155 0.006 0.000 0.162 H26 0.157 0.006 0.000 0.164 H27 0.141 0.006 0.000 0.148 H28 0.141 0.006 0.000 0.148 H29 0.144 0.006 0.000 0.150 H30 0.144 0.006 0.000 0.150 H33 0.151 0.006 0.000 0.157 H34 0.151 0.006 0.000 0.157 H35 0.145 0.006 0.000 0.151 H36 0.145 0.006 0.000 0.151 H37 0.151 0.006 0.000 0.157 H38 0.151 0.006 0.000 0.157 H39 0.138 0.006 0.000 0.144 H40 0.138 0.006 0.000 0.144 H41 0.146 0.006 0.000 0.152 H42 0.146 0.006 0.000 0.152 H45 0.148 0.006 0.000 0.154 H46 0.148 0.006 0.000 0.154 H49 0.146 0.006 0.000 0.152 H50 0.155 0.006 0.000 0.161 H51 0.154 0.006 0.000 0.160 H52 0.158 0.006 0.000 0.164 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.337 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.247 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 2.090 eV with respect to the Fermi level. The center of the gap is located at 0.921229 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Thu 11 May 2023 at 04:19:11 CST after 44383 s (12:19:43) Entire job completed on Thu 11 May 2023 at 04:19:11 CST after 44383 s (12:19:43) and running 1 tasks.