[Thu May 11 08:35:16 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 0.251 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: 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: -680.485532 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -670.953512 eV Van der Waals: -9.532020 eV Initial VASP energy: -680.448080 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.037452 eV gained after 121 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.242766 -680.485532 eV = -32828.428 -65656.857 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: -204.000 MPa = -2.040 kbar XX YY ZZ YZ XZ XY Stress: 231.842 232.878 147.868 -0.000 0.512 -0.000 MPa = 2.318 2.329 1.479 -0.000 0.005 -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 0.8258 0.5000 0.0631 0.8287 0.5000 0.0610 K2 0.4633 0.5000 0.1644 0.4650 0.5000 0.1628 K3 0.5828 0.8212 0.1821 0.5814 0.8226 0.1830 K4 0.5828 0.1788 0.1821 0.5814 0.1774 0.1830 Mg1 0.9251 0.7595 0.1307 0.9243 0.7582 0.1304 Mg2 0.9251 0.2405 0.1307 0.9243 0.2418 0.1304 Mg3 0.1448 0.7587 0.3191 0.1461 0.7598 0.3194 Mg4 0.1448 0.2413 0.3191 0.1461 0.2402 0.3194 S1 0.8882 0.8326 0.2461 0.8891 0.8315 0.2463 S2 0.8882 0.1674 0.2461 0.8891 0.1685 0.2463 S3 0.3947 0.6698 0.2386 0.3948 0.6696 0.2375 S4 0.3947 0.3302 0.2386 0.3948 0.3304 0.2375 Cl1 0.1428 0.5000 0.1121 0.1440 0.5000 0.1110 Cl2 0.7855 0.5000 0.1956 0.7879 0.5000 0.1959 Cl3 0.2893 0.8793 0.1476 0.2873 0.8793 0.1477 Cl4 0.2893 0.1207 0.1476 0.2873 0.1207 0.1477 O1 0.4930 0.7282 0.2644 0.4972 0.7247 0.2640 O2 0.4930 0.2718 0.2644 0.4972 0.2753 0.2640 O3 0.9878 0.7652 0.2574 0.9901 0.7651 0.2579 O4 0.9878 0.2348 0.2574 0.9901 0.2349 0.2579 O5 0.7482 0.8146 0.2662 0.7497 0.8124 0.2666 O6 0.7482 0.1854 0.2662 0.7497 0.1876 0.2666 O7 0.9417 0.9149 0.2645 0.9406 0.9144 0.2644 O8 0.9417 0.0851 0.2645 0.9406 0.0856 0.2644 O9 0.4171 0.5835 0.2577 0.4102 0.5824 0.2555 O10 0.4171 0.4165 0.2577 0.4102 0.4176 0.2555 O11 0.2471 0.6973 0.2486 0.2491 0.7006 0.2477 O12 0.2471 0.3027 0.2486 0.2491 0.2994 0.2477 O13 0.8770 0.8412 0.1850 0.8772 0.8392 0.1852 O14 0.8770 0.1588 0.1850 0.8772 0.1608 0.1852 O15 0.4201 0.6711 0.1794 0.4207 0.6718 0.1783 O16 0.4201 0.3289 0.1794 0.4207 0.3282 0.1783 O17 0.1574 0.5000 0.2838 0.1528 0.5000 0.2854 O18 0.8108 0.6556 0.1292 0.8144 0.6526 0.1271 O19 0.8108 0.3444 0.1292 0.8144 0.3474 0.1271 O20 0.2183 0.8722 0.2839 0.2179 0.8742 0.2845 O21 0.2183 0.1278 0.2839 0.2179 0.1258 0.2845 O22 0.7579 0.6329 0.2984 0.7650 0.6305 0.3007 O23 0.7579 0.3671 0.2984 0.7650 0.3695 0.3007 O24 0.0839 0.6852 0.1605 0.0842 0.6850 0.1605 O25 0.0839 0.3148 0.1605 0.0842 0.3150 0.1605 H1 0.1357 0.5000 0.2459 0.1273 0.5000 0.2479 H2 0.0698 0.5000 0.3033 0.0673 0.5000 0.3062 H3 0.7233 0.6524 0.1069 0.7254 0.6504 0.1056 H4 0.7233 0.3476 0.1069 0.7254 0.3496 0.1056 H5 0.8074 0.6102 0.1564 0.8104 0.6080 0.1549 H6 0.8074 0.3898 0.1564 0.8104 0.3920 0.1549 H7 0.2509 0.8608 0.2476 0.2486 0.8621 0.2480 H8 0.2509 0.1392 0.2476 0.2486 0.1379 0.2480 H9 0.1261 0.8989 0.2796 0.1253 0.9006 0.2806 H10 0.1261 0.1011 0.2796 0.1253 0.0994 0.2806 H11 0.8582 0.6400 0.3050 0.8642 0.6385 0.3095 H12 0.8582 0.3600 0.3050 0.8642 0.3615 0.3095 H13 0.7476 0.6025 0.2648 0.7611 0.6036 0.2657 H14 0.7476 0.3975 0.2648 0.7611 0.3964 0.2657 H15 0.0826 0.6246 0.1543 0.0840 0.6244 0.1543 H16 0.0826 0.3754 0.1543 0.0840 0.3756 0.1543 H17 0.1365 0.6942 0.1952 0.1375 0.6947 0.1949 H18 0.1365 0.3058 0.1952 0.1375 0.3053 0.1949 K5 0.0040 0.0000 0.1680 0.0019 0.0000 0.1680 K7 0.3564 0.0000 0.0536 0.3546 0.0000 0.0539 K9 0.2997 0.3084 0.0878 0.2993 0.3083 0.0872 K10 0.2997 0.6916 0.0878 0.2993 0.6917 0.0872 Mg5 0.8749 0.0000 0.3291 0.8741 0.0000 0.3291 Mg6 0.3614 0.5000 0.3201 0.3600 0.5000 0.3185 Mg7 0.6398 0.7357 0.3286 0.6433 0.7340 0.3284 Mg8 0.6398 0.2643 0.3286 0.6433 0.2660 0.3284 S5 0.8876 0.8272 0.3955 0.8876 0.8275 0.3962 S6 0.8876 0.1728 0.3955 0.8876 0.1725 0.3962 S7 0.3694 0.6700 0.3932 0.3722 0.6700 0.3926 S8 0.3694 0.3300 0.3932 0.3722 0.3300 0.3926 Cl5 0.6724 0.0000 0.0794 0.6711 0.0000 0.0806 Cl6 0.0437 0.0000 0.0406 0.0418 0.0000 0.0407 Cl8 0.5925 0.3554 0.0478 0.5927 0.3559 0.0469 Cl9 0.5925 0.6446 0.0478 0.5927 0.6441 0.0469 O27 0.3064 0.7469 0.3679 0.3110 0.7470 0.3664 O28 0.3064 0.2531 0.3679 0.3110 0.2530 0.3664 O29 0.8071 0.7516 0.3765 0.8072 0.7517 0.3776 O30 0.8071 0.2484 0.3765 0.8072 0.2483 0.3776 O31 0.0248 0.8255 0.3674 0.0257 0.8250 0.3686 O32 0.0248 0.1745 0.3674 0.0257 0.1750 0.3686 O33 0.8088 0.9036 0.3751 0.8096 0.9036 0.3750 O34 0.8088 0.0964 0.3751 0.8096 0.0964 0.3750 O35 0.2949 0.5958 0.3664 0.2976 0.5959 0.3657 O36 0.2949 0.4042 0.3664 0.2976 0.4041 0.3657 O37 0.5186 0.6675 0.3768 0.5219 0.6665 0.3770 O38 0.5186 0.3325 0.3768 0.5219 0.3335 0.3770 O41 0.9010 0.8291 0.4528 0.8999 0.8306 0.4536 O42 0.9010 0.1709 0.4528 0.8999 0.1694 0.4536 O45 0.3500 0.6676 0.4502 0.3505 0.6685 0.4494 O46 0.3500 0.3324 0.4502 0.3505 0.3315 0.4494 O47 0.5582 0.5000 0.3503 0.5584 0.5000 0.3464 O48 0.6790 0.0000 0.2933 0.6781 0.0000 0.2933 O49 0.0787 0.0000 0.3522 0.0773 0.0000 0.3529 O50 0.0623 0.1841 0.0801 0.0605 0.1842 0.0801 O51 0.0623 0.8159 0.0801 0.0605 0.8158 0.0801 O52 0.5497 0.8496 0.3502 0.5503 0.8478 0.3484 O53 0.5497 0.1504 0.3502 0.5503 0.1522 0.3484 O54 0.0423 0.6468 0.3440 0.0452 0.6476 0.3456 O55 0.0423 0.3532 0.3440 0.0452 0.3524 0.3456 O56 0.7614 0.1932 0.0820 0.7577 0.1943 0.0832 O57 0.7614 0.8068 0.0820 0.7577 0.8057 0.0832 O60 0.5588 0.0000 0.1924 0.5544 0.0000 0.1931 O61 0.1082 0.0000 0.4557 0.0906 0.0000 0.4562 H21 0.5689 0.5000 0.3889 0.5715 0.5000 0.3849 H22 0.6510 0.5000 0.3351 0.6503 0.5000 0.3303 H23 0.6432 0.0000 0.2566 0.6412 0.0000 0.2567 H24 0.0960 0.0000 0.3919 0.0906 0.0000 0.3930 H25 0.5982 0.0000 0.3167 0.5976 0.0000 0.3169 H26 0.1694 0.0000 0.3352 0.1694 0.0000 0.3372 H27 0.1416 0.1617 0.1027 0.1395 0.1619 0.1029 H28 0.1416 0.8383 0.1027 0.1395 0.8381 0.1029 H29 0.0339 0.1338 0.0595 0.0321 0.1337 0.0597 H30 0.0339 0.8662 0.0595 0.0321 0.8663 0.0597 H33 0.4695 0.8367 0.3730 0.4682 0.8342 0.3701 H34 0.4695 0.1633 0.3730 0.4682 0.1658 0.3701 H35 0.6263 0.8765 0.3707 0.6244 0.8751 0.3698 H36 0.6263 0.1235 0.3707 0.6244 0.1249 0.3698 H37 0.9850 0.6660 0.3742 0.9922 0.6671 0.3768 H38 0.9850 0.3340 0.3742 0.9922 0.3329 0.3768 H39 0.1286 0.6181 0.3585 0.1328 0.6184 0.3588 H40 0.1286 0.3819 0.3585 0.1328 0.3816 0.3588 H41 0.7424 0.1342 0.0731 0.7395 0.1353 0.0741 H42 0.7424 0.8658 0.0731 0.7395 0.8647 0.0741 H45 0.7026 0.2302 0.0599 0.6996 0.2313 0.0608 H46 0.7026 0.7698 0.0599 0.6996 0.7687 0.0608 H49 0.5955 0.0000 0.1550 0.5913 0.0000 0.1557 H50 0.0218 0.0000 0.4760 0.0006 0.0000 0.4740 H51 0.4574 0.0000 0.1889 0.4530 0.0000 0.1896 H52 0.1844 0.0000 0.4811 0.1620 0.0000 0.4836 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0007 0.0000 -0.0000 0.0070 0.0000 -0.0002 K2 0.0001 0.0000 -0.0001 0.0007 0.0000 -0.0015 K3 0.0003 -0.0001 0.0002 0.0024 -0.0011 0.0043 K4 0.0003 0.0001 0.0002 0.0024 0.0011 0.0043 Mg1 0.0002 -0.0005 -0.0003 0.0017 -0.0084 -0.0065 Mg2 0.0002 0.0005 -0.0003 0.0017 0.0084 -0.0065 Mg3 -0.0001 0.0001 0.0000 -0.0006 0.0022 0.0005 Mg4 -0.0001 -0.0001 0.0000 -0.0006 -0.0022 0.0005 S1 0.0011 -0.0004 0.0004 0.0102 -0.0061 0.0100 S2 0.0011 0.0004 0.0004 0.0102 0.0061 0.0100 S3 0.0001 0.0001 -0.0001 0.0012 0.0013 -0.0031 S4 0.0001 -0.0001 -0.0001 0.0012 -0.0013 -0.0031 Cl1 -0.0001 0.0000 -0.0001 -0.0006 0.0000 -0.0019 Cl2 0.0002 0.0000 -0.0002 0.0020 0.0000 -0.0052 Cl3 -0.0001 0.0001 -0.0000 -0.0013 0.0010 -0.0006 Cl4 -0.0001 -0.0001 -0.0000 -0.0013 -0.0010 -0.0006 O1 0.0002 0.0002 0.0001 0.0023 0.0029 0.0029 O2 0.0002 -0.0002 0.0001 0.0023 -0.0029 0.0029 O3 0.0010 -0.0004 0.0001 0.0100 -0.0072 0.0034 O4 0.0010 0.0004 0.0001 0.0100 0.0072 0.0034 O5 -0.0010 0.0003 -0.0002 -0.0091 0.0046 -0.0055 O6 -0.0010 -0.0003 -0.0002 -0.0091 -0.0046 -0.0055 O7 -0.0008 0.0001 -0.0003 -0.0073 0.0016 -0.0078 O8 -0.0008 -0.0001 -0.0003 -0.0073 -0.0016 -0.0078 O9 -0.0004 -0.0000 0.0001 -0.0043 -0.0002 0.0037 O10 -0.0004 0.0000 0.0001 -0.0043 0.0002 0.0037 O11 0.0004 0.0000 -0.0001 0.0036 0.0003 -0.0037 O12 0.0004 -0.0000 -0.0001 0.0036 -0.0003 -0.0037 O13 -0.0004 0.0008 0.0003 -0.0043 0.0134 0.0081 maximum gradient = 0.0162 O14 -0.0004 -0.0008 0.0003 -0.0043 -0.0134 0.0081 O15 -0.0004 0.0002 -0.0002 -0.0039 0.0038 -0.0046 O16 -0.0004 -0.0002 -0.0002 -0.0039 -0.0038 -0.0046 O17 -0.0002 0.0000 0.0001 -0.0016 0.0000 0.0016 O18 0.0002 -0.0000 -0.0002 0.0020 -0.0005 -0.0043 O19 0.0002 0.0000 -0.0002 0.0020 0.0005 -0.0043 O20 0.0002 0.0000 0.0000 0.0023 0.0001 0.0008 O21 0.0002 -0.0000 0.0000 0.0023 -0.0001 0.0008 O22 0.0004 -0.0000 -0.0001 0.0035 -0.0006 -0.0035 O23 0.0004 0.0000 -0.0001 0.0035 0.0006 -0.0035 O24 0.0002 0.0002 -0.0000 0.0015 0.0028 -0.0010 O25 0.0002 -0.0002 -0.0000 0.0015 -0.0028 -0.0010 H1 -0.0002 0.0000 -0.0001 -0.0024 0.0000 -0.0018 H2 -0.0001 0.0000 0.0001 -0.0013 0.0000 0.0016 H3 0.0002 -0.0001 -0.0000 0.0024 -0.0022 -0.0008 H4 0.0002 0.0001 -0.0000 0.0024 0.0022 -0.0008 H5 -0.0001 -0.0001 -0.0000 -0.0006 -0.0018 -0.0004 H6 -0.0001 0.0001 -0.0000 -0.0006 0.0018 -0.0004 H7 -0.0000 0.0000 0.0001 -0.0004 0.0003 0.0013 H8 -0.0000 -0.0000 0.0001 -0.0004 -0.0003 0.0013 H9 -0.0000 -0.0001 0.0000 -0.0003 -0.0013 0.0008 H10 -0.0000 0.0001 0.0000 -0.0003 0.0013 0.0008 H11 -0.0001 -0.0003 0.0001 -0.0006 -0.0041 0.0031 H12 -0.0001 0.0003 0.0001 -0.0006 0.0041 0.0031 H13 0.0000 0.0001 -0.0000 0.0004 0.0009 -0.0009 H14 0.0000 -0.0001 -0.0000 0.0004 -0.0009 -0.0009 H15 -0.0000 -0.0002 -0.0000 -0.0004 -0.0032 -0.0001 H16 -0.0000 0.0002 -0.0000 -0.0004 0.0032 -0.0001 H17 0.0001 0.0002 0.0000 0.0009 0.0029 0.0009 H18 0.0001 -0.0002 0.0000 0.0009 -0.0029 0.0009 K5 -0.0001 0.0000 0.0001 -0.0007 0.0000 0.0015 K7 0.0002 0.0000 0.0000 0.0018 0.0000 0.0003 K9 -0.0001 0.0001 0.0000 -0.0014 0.0008 0.0002 K10 -0.0001 -0.0001 0.0000 -0.0014 -0.0008 0.0002 Mg5 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0007 Mg6 0.0002 0.0000 -0.0000 0.0023 0.0000 -0.0009 Mg7 0.0001 0.0000 0.0001 0.0014 0.0007 0.0013 Mg8 0.0001 -0.0000 0.0001 0.0014 -0.0007 0.0013 S5 -0.0003 0.0001 0.0003 -0.0027 0.0015 0.0070 S6 -0.0003 -0.0001 0.0003 -0.0027 -0.0015 0.0070 S7 -0.0003 -0.0002 0.0005 -0.0024 -0.0032 0.0114 S8 -0.0003 0.0002 0.0005 -0.0024 0.0032 0.0114 Cl5 -0.0004 0.0000 0.0002 -0.0041 0.0000 0.0059 Cl6 0.0000 0.0000 0.0002 0.0004 0.0000 0.0058 Cl8 -0.0000 -0.0000 -0.0000 -0.0002 -0.0001 -0.0009 Cl9 -0.0000 0.0000 -0.0000 -0.0002 0.0001 -0.0009 O27 0.0004 -0.0000 0.0000 0.0037 -0.0003 0.0009 O28 0.0004 0.0000 0.0000 0.0037 0.0003 0.0009 O29 0.0005 0.0002 -0.0001 0.0049 0.0036 -0.0026 O30 0.0005 -0.0002 -0.0001 0.0049 -0.0036 -0.0026 O31 0.0000 -0.0002 -0.0001 0.0003 -0.0036 -0.0021 O32 0.0000 0.0002 -0.0001 0.0003 0.0036 -0.0021 O33 0.0000 -0.0001 -0.0001 0.0002 -0.0012 -0.0031 O34 0.0000 0.0001 -0.0001 0.0002 0.0012 -0.0031 O35 -0.0001 -0.0001 -0.0001 -0.0007 -0.0020 -0.0015 O36 -0.0001 0.0001 -0.0001 -0.0007 0.0020 -0.0015 O37 0.0000 0.0002 -0.0002 0.0002 0.0026 -0.0043 O38 0.0000 -0.0002 -0.0002 0.0002 -0.0026 -0.0043 O41 0.0001 0.0000 0.0002 0.0006 0.0002 0.0048 O42 0.0001 -0.0000 0.0002 0.0006 -0.0002 0.0048 O45 0.0001 -0.0000 -0.0002 0.0007 -0.0004 -0.0061 O46 0.0001 0.0000 -0.0002 0.0007 0.0004 -0.0061 O47 -0.0004 0.0000 -0.0003 -0.0036 0.0000 -0.0076 O48 -0.0002 0.0000 0.0000 -0.0020 0.0000 0.0002 O49 0.0001 0.0000 -0.0001 0.0006 0.0000 -0.0020 O50 0.0000 -0.0000 -0.0000 0.0002 -0.0007 -0.0001 O51 0.0000 0.0000 -0.0000 0.0002 0.0007 -0.0001 O52 0.0003 -0.0001 -0.0002 0.0027 -0.0022 -0.0043 O53 0.0003 0.0001 -0.0002 0.0027 0.0022 -0.0043 O54 0.0001 -0.0000 0.0000 0.0013 -0.0001 0.0000 O55 0.0001 0.0000 0.0000 0.0013 0.0001 0.0000 O56 -0.0005 -0.0001 -0.0001 -0.0051 -0.0016 -0.0023 O57 -0.0005 0.0001 -0.0001 -0.0051 0.0016 -0.0023 O60 -0.0003 0.0000 -0.0000 -0.0031 0.0000 -0.0000 O61 -0.0007 0.0000 0.0003 -0.0067 0.0000 0.0071 H21 0.0005 0.0000 -0.0003 0.0053 0.0000 -0.0063 H22 -0.0001 0.0000 -0.0001 -0.0011 0.0000 -0.0022 H23 -0.0001 0.0000 0.0000 -0.0010 0.0000 0.0011 H24 -0.0008 0.0000 -0.0002 -0.0081 0.0000 -0.0053 H25 0.0002 0.0000 0.0001 0.0020 0.0000 0.0022 H26 0.0003 0.0000 -0.0000 0.0025 0.0000 -0.0011 H27 0.0000 -0.0000 0.0000 0.0004 -0.0008 0.0004 H28 0.0000 0.0000 0.0000 0.0004 0.0008 0.0004 H29 -0.0001 0.0001 -0.0001 -0.0011 0.0008 -0.0015 H30 -0.0001 -0.0001 -0.0001 -0.0011 -0.0008 -0.0015 H33 -0.0001 -0.0000 -0.0000 -0.0013 -0.0007 -0.0008 H34 -0.0001 0.0000 -0.0000 -0.0013 0.0007 -0.0008 H35 -0.0002 0.0001 0.0001 -0.0022 0.0017 0.0033 H36 -0.0002 -0.0001 0.0001 -0.0022 -0.0017 0.0033 H37 0.0002 0.0000 0.0002 0.0017 0.0005 0.0040 H38 0.0002 -0.0000 0.0002 0.0017 -0.0005 0.0040 H39 0.0002 0.0001 0.0000 0.0016 0.0023 0.0004 H40 0.0002 -0.0001 0.0000 0.0016 -0.0023 0.0004 H41 0.0001 0.0002 0.0001 0.0011 0.0036 0.0013 H42 0.0001 -0.0002 0.0001 0.0011 -0.0036 0.0013 H45 0.0002 -0.0001 0.0002 0.0014 -0.0023 0.0046 H46 0.0002 0.0001 0.0002 0.0014 0.0023 0.0046 H49 -0.0004 0.0000 -0.0000 -0.0040 0.0000 -0.0002 H50 -0.0003 0.0000 -0.0003 -0.0025 0.0000 -0.0073 H51 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0008 H52 -0.0017 0.0000 0.0001 -0.0160 0.0000 0.0013 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.017 5.971 0.155 8.142 K2 2.045 6.037 0.260 8.341 K3 2.060 6.074 0.310 8.443 K4 2.060 6.074 0.310 8.443 Mg1 0.282 0.419 0.270 0.971 Mg2 0.282 0.419 0.270 0.971 Mg3 0.257 0.381 0.249 0.887 Mg4 0.257 0.381 0.249 0.887 S1 1.051 1.906 0.823 3.780 S2 1.051 1.906 0.823 3.780 S3 1.050 1.900 0.818 3.768 S4 1.050 1.900 0.818 3.768 Cl1 1.316 2.835 0.001 4.152 Cl2 1.318 2.848 0.003 4.169 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 2.920 0.017 4.204 O4 1.267 2.920 0.017 4.204 O5 1.267 2.921 0.017 4.205 O6 1.267 2.921 0.017 4.205 O7 1.264 2.916 0.015 4.195 O8 1.264 2.916 0.015 4.195 O9 1.262 2.929 0.016 4.206 O10 1.262 2.929 0.016 4.206 O11 1.262 2.905 0.014 4.181 O12 1.262 2.905 0.014 4.181 O13 1.254 2.927 0.012 4.193 O14 1.254 2.927 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 2.979 0.014 4.228 O18 1.235 2.984 0.010 4.229 O19 1.235 2.984 0.010 4.229 O20 1.245 2.958 0.014 4.217 O21 1.245 2.958 0.014 4.217 O22 1.238 2.970 0.013 4.221 O23 1.238 2.970 0.013 4.221 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 0.143 0.006 0.000 0.150 H6 0.143 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 0.148 0.006 0.000 0.155 H12 0.148 0.006 0.000 0.155 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 2.030 6.011 0.210 8.251 K7 2.043 6.006 0.199 8.248 K9 2.043 6.027 0.243 8.312 K10 2.043 6.027 0.243 8.312 Mg5 0.251 0.376 0.248 0.875 Mg6 0.251 0.386 0.259 0.896 Mg7 0.249 0.371 0.242 0.862 Mg8 0.249 0.371 0.242 0.862 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 2.839 0.002 4.160 Cl6 1.318 2.840 0.002 4.160 Cl8 1.318 2.842 0.002 4.163 Cl9 1.318 2.842 0.002 4.163 O27 1.257 2.923 0.013 4.193 O28 1.257 2.923 0.013 4.193 O29 1.257 2.921 0.013 4.190 O30 1.257 2.921 0.013 4.190 O31 1.256 2.937 0.014 4.207 O32 1.256 2.937 0.014 4.207 O33 1.255 2.918 0.012 4.186 O34 1.255 2.918 0.012 4.186 O35 1.254 2.919 0.012 4.184 O36 1.254 2.919 0.012 4.184 O37 1.259 2.929 0.015 4.203 O38 1.259 2.929 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 3.000 0.013 4.243 O48 1.232 2.992 0.013 4.237 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 2.979 0.011 4.223 O57 1.233 2.979 0.011 4.223 O60 1.242 2.956 0.013 4.211 O61 1.235 2.971 0.014 4.220 H21 0.155 0.006 0.000 0.161 H22 0.155 0.006 0.000 0.162 H23 0.150 0.006 0.000 0.157 H24 0.138 0.006 0.000 0.144 H25 0.156 0.006 0.000 0.162 H26 0.157 0.006 0.000 0.164 H27 0.141 0.006 0.000 0.147 H28 0.141 0.006 0.000 0.147 H29 0.144 0.006 0.000 0.150 H30 0.144 0.006 0.000 0.150 H33 0.150 0.006 0.000 0.157 H34 0.150 0.006 0.000 0.157 H35 0.146 0.006 0.000 0.152 H36 0.146 0.006 0.000 0.152 H37 0.151 0.006 0.000 0.157 H38 0.151 0.006 0.000 0.157 H39 0.137 0.006 0.000 0.143 H40 0.137 0.006 0.000 0.143 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 0.157 0.006 0.000 0.164 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.340 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.240 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 2.100 eV with respect to the Fermi level. The center of the gap is located at 0.930299 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 17:47:23 CST after 33123 s (9:12:03) Entire job completed on Thu 11 May 2023 at 17:47:23 CST after 33123 s (9:12:03) and running 1 tasks.