[Sat May 20 10:25:21 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: -677.639051 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -668.565601 eV Van der Waals: -9.073450 eV Initial VASP energy: -677.602200 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.036851 eV gained after 98 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.819526 -677.639051 eV = -32691.107 -65382.213 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: -36.000 MPa = -360.000 bar XX YY ZZ YZ XZ XY Stress: 150.863 -162.642 119.226 -0.000 21.882 -0.000 MPa = 1.509 -1.626 1.192 -0.000 0.219 -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 0.8470 0.5000 0.1622 0.8493 0.5000 0.1642 K2 0.4736 0.5000 0.2810 0.4726 0.5000 0.2845 K3 0.5675 0.8304 0.2754 0.5693 0.8300 0.2741 K4 0.5675 0.1696 0.2754 0.5693 0.1700 0.2741 Mg1 0.9251 0.7421 0.2290 0.9257 0.7421 0.2285 Mg2 0.9251 0.2579 0.2290 0.9257 0.2579 0.2285 Mg3 0.2105 0.2171 0.0641 0.2113 0.2174 0.0631 Mg4 0.2105 0.7829 0.0641 0.2113 0.7826 0.0631 S1 0.8792 0.8213 0.3535 0.8787 0.8208 0.3529 S2 0.8792 0.1787 0.3535 0.8787 0.1792 0.3529 S3 0.3967 0.6777 0.3547 0.3942 0.6802 0.3552 S4 0.3967 0.3223 0.3547 0.3942 0.3198 0.3552 Cl1 0.1543 0.5000 0.2335 0.1562 0.5000 0.2338 Cl2 0.7958 0.5000 0.2994 0.7953 0.5000 0.3020 Cl3 0.2396 0.8788 0.2496 0.2406 0.8788 0.2486 Cl4 0.2396 0.1212 0.2496 0.2406 0.1212 0.2486 O1 0.4861 0.7480 0.3813 0.4846 0.7511 0.3805 O2 0.4861 0.2520 0.3813 0.4846 0.2489 0.3805 O3 0.8740 0.7293 0.3686 0.8697 0.7289 0.3679 O4 0.8740 0.2707 0.3686 0.8697 0.2711 0.3679 O5 0.7383 0.8522 0.3747 0.7396 0.8539 0.3747 O6 0.7383 0.1478 0.3747 0.7396 0.1461 0.3747 O7 0.9940 0.8649 0.3807 0.9961 0.8622 0.3799 O8 0.9940 0.1351 0.3807 0.9961 0.1378 0.3799 O9 0.4299 0.5993 0.3859 0.4269 0.6030 0.3878 O10 0.4299 0.4007 0.3859 0.4269 0.3970 0.3878 O11 0.2496 0.7020 0.3597 0.2473 0.7048 0.3598 O12 0.2496 0.2980 0.3597 0.2473 0.2952 0.3598 O13 0.8828 0.8304 0.2883 0.8813 0.8304 0.2878 O14 0.8828 0.1696 0.2883 0.8813 0.1696 0.2878 O15 0.4418 0.6709 0.2928 0.4385 0.6711 0.2933 O16 0.4418 0.3291 0.2928 0.4385 0.3289 0.2933 O17 0.8448 0.5000 0.4277 0.8280 0.5000 0.4318 O18 0.2531 0.5000 0.9869 0.2573 0.5000 0.9879 O19 0.7532 0.6772 0.2476 0.7553 0.6762 0.2480 O20 0.7532 0.3228 0.2476 0.7553 0.3238 0.2480 O21 0.2900 0.8767 0.4143 0.2908 0.8810 0.4127 O22 0.2900 0.1233 0.4143 0.2908 0.1190 0.4127 O23 0.6635 0.6285 0.4434 0.6566 0.6339 0.4470 O24 0.6635 0.3715 0.4434 0.6566 0.3661 0.4470 O25 0.0864 0.6833 0.2662 0.0874 0.6843 0.2663 O26 0.0864 0.3167 0.2662 0.0874 0.3157 0.2663 O27 0.2839 0.5000 0.1180 0.2845 0.5000 0.1178 H1 0.9416 0.5000 0.4402 0.9248 0.5000 0.4443 H2 0.8461 0.5000 0.3840 0.8306 0.5000 0.3880 H3 0.3553 0.5000 0.9954 0.3593 0.5000 0.9968 H4 0.2390 0.5000 0.9453 0.2448 0.5000 0.9462 H5 0.6907 0.6561 0.2153 0.6927 0.6544 0.2159 H6 0.6907 0.3439 0.2153 0.6927 0.3456 0.2159 H7 0.7659 0.6280 0.2732 0.7681 0.6281 0.2745 H8 0.7659 0.3720 0.2732 0.7681 0.3719 0.2745 H9 0.3663 0.8374 0.4076 0.3675 0.8420 0.4058 H10 0.3663 0.1626 0.4076 0.3675 0.1580 0.4058 H11 0.2070 0.8426 0.4078 0.2084 0.8460 0.4073 H12 0.2070 0.1574 0.4078 0.2084 0.1540 0.4073 H13 0.7358 0.5841 0.4411 0.7263 0.5880 0.4451 H14 0.7358 0.4159 0.4411 0.7263 0.4120 0.4451 H15 0.5734 0.6053 0.4276 0.5657 0.6114 0.4313 H16 0.5734 0.3947 0.4276 0.5657 0.3886 0.4313 H17 0.0950 0.6223 0.2604 0.0961 0.6232 0.2610 H18 0.0950 0.3777 0.2604 0.0961 0.3768 0.2610 H19 0.1386 0.6959 0.3033 0.1387 0.6976 0.3035 H20 0.1386 0.3041 0.3033 0.1387 0.3024 0.3035 H21 0.2539 0.5000 0.1598 0.2558 0.5000 0.1597 H22 0.3856 0.5000 0.1162 0.3861 0.5000 0.1155 K5 0.1530 0.0000 0.3557 0.1487 0.0000 0.3531 K6 0.3147 0.0000 0.1429 0.3157 0.0000 0.1418 K7 0.3270 0.2963 0.1951 0.3273 0.2972 0.1941 K8 0.3270 0.7037 0.1951 0.3273 0.7028 0.1941 Mg7 0.1405 0.5000 0.0578 0.1404 0.5000 0.0578 Mg9 0.6297 0.0000 0.0615 0.6304 0.0000 0.0607 Mg13 0.6815 0.7371 0.4040 0.6790 0.7399 0.4045 Mg14 0.6815 0.2629 0.4040 0.6790 0.2601 0.4045 S5 0.0298 0.3332 0.0947 0.0301 0.3335 0.0941 S6 0.0298 0.6668 0.0947 0.0301 0.6665 0.0941 S7 0.5210 0.1708 0.0942 0.5220 0.1712 0.0933 S8 0.5210 0.8292 0.0942 0.5220 0.8288 0.0933 Cl5 0.7356 0.0000 0.1543 0.7360 0.0000 0.1536 Cl6 0.0566 0.0000 0.0253 0.0579 0.0000 0.0264 Cl7 0.5780 0.3928 0.1552 0.5802 0.3928 0.1555 Cl8 0.5780 0.6072 0.1552 0.5802 0.6072 0.1555 O28 0.4182 0.2334 0.0714 0.4191 0.2337 0.0703 O29 0.4182 0.7666 0.0714 0.4191 0.7663 0.0703 O30 0.9958 0.2602 0.0577 0.9956 0.2604 0.0572 O31 0.9958 0.7398 0.0577 0.9956 0.7396 0.0572 O32 0.1868 0.3321 0.0997 0.1873 0.3327 0.0981 O33 0.1868 0.6679 0.0997 0.1873 0.6673 0.0981 O34 0.9913 0.4141 0.0669 0.9903 0.4145 0.0668 O35 0.9913 0.5859 0.0669 0.9903 0.5855 0.0668 O36 0.4907 0.0903 0.0591 0.4918 0.0905 0.0583 O37 0.4907 0.9097 0.0591 0.4918 0.9095 0.0583 O38 0.6651 0.1956 0.0835 0.6660 0.1961 0.0824 O39 0.6651 0.8044 0.0835 0.6660 0.8039 0.0824 O40 0.9639 0.3297 0.1528 0.9667 0.3298 0.1527 O41 0.9639 0.6703 0.1528 0.9667 0.6702 0.1527 O42 0.4894 0.1530 0.1557 0.4906 0.1537 0.1548 O43 0.4894 0.8470 0.1557 0.4906 0.8463 0.1548 O44 0.7600 0.0000 0.9961 0.7624 0.0000 0.9957 O45 0.5523 0.0000 0.4542 0.5537 0.0000 0.4541 O46 0.1454 0.1477 0.1316 0.1472 0.1485 0.1308 O47 0.1454 0.8523 0.1316 0.1472 0.8515 0.1308 O48 0.4848 0.4069 0.0231 0.4898 0.4069 0.0231 O49 0.4848 0.5931 0.0231 0.4898 0.5931 0.0231 O50 0.2453 0.1411 0.9966 0.2456 0.1405 0.9960 O51 0.2453 0.8589 0.9966 0.2456 0.8595 0.9960 O52 0.8678 0.1721 0.1656 0.8682 0.1726 0.1648 O53 0.8678 0.8279 0.1656 0.8682 0.8274 0.1648 O54 0.5298 0.0000 0.2634 0.5314 0.0000 0.2628 H23 0.8649 0.0000 0.0028 0.8670 0.0000 0.0026 H24 0.7429 0.0000 0.9546 0.7459 0.0000 0.9542 H25 0.6058 0.0000 0.4183 0.6073 0.0000 0.4182 H26 0.4548 0.0000 0.4424 0.4561 0.0000 0.4423 H27 0.1817 0.1407 0.1735 0.1837 0.1412 0.1727 H28 0.1817 0.8593 0.1735 0.1837 0.8588 0.1727 H29 0.0426 0.1493 0.1356 0.0444 0.1497 0.1347 H30 0.0426 0.8507 0.1356 0.0444 0.8503 0.1347 H31 0.4580 0.3487 0.0289 0.4622 0.3490 0.0294 H32 0.4580 0.6513 0.0289 0.4622 0.6510 0.0294 H33 0.5422 0.4161 0.0579 0.5484 0.4164 0.0575 H34 0.5422 0.5839 0.0579 0.5484 0.5836 0.0575 H35 0.1792 0.0926 0.9970 0.1796 0.0920 0.9970 H36 0.1792 0.9074 0.9970 0.1796 0.9080 0.9970 H37 0.3385 0.1177 0.0046 0.3390 0.1174 0.0039 H38 0.3385 0.8823 0.0046 0.3390 0.8826 0.0039 H39 0.8340 0.1156 0.1751 0.8341 0.1161 0.1741 H40 0.8340 0.8844 0.1751 0.8341 0.8839 0.1741 H41 0.8044 0.1902 0.1333 0.8054 0.1909 0.1325 H42 0.8044 0.8098 0.1333 0.8054 0.8091 0.1325 H43 0.5705 0.0000 0.2242 0.5712 0.0000 0.2235 H44 0.4283 0.0000 0.2587 0.4298 0.0000 0.2583 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 0.0001 -0.0007 0.0000 0.0029 K2 0.0001 0.0000 -0.0001 0.0008 0.0000 -0.0014 K3 -0.0006 0.0000 0.0001 -0.0058 0.0006 0.0034 K4 -0.0006 -0.0000 0.0001 -0.0058 -0.0006 0.0034 Mg1 -0.0001 0.0002 -0.0001 -0.0010 0.0025 -0.0019 Mg2 -0.0001 -0.0002 -0.0001 -0.0010 -0.0025 -0.0019 Mg3 0.0005 -0.0001 -0.0003 0.0046 -0.0016 -0.0061 Mg4 0.0005 0.0001 -0.0003 0.0046 0.0016 -0.0061 S1 -0.0001 -0.0006 -0.0003 -0.0014 -0.0094 -0.0065 S2 -0.0001 0.0006 -0.0003 -0.0014 0.0094 -0.0065 S3 0.0014 0.0008 -0.0000 0.0135 0.0131 -0.0002 maximum gradient = 0.0189 S4 0.0014 -0.0008 -0.0000 0.0135 -0.0131 -0.0002 Cl1 -0.0002 0.0000 0.0001 -0.0019 0.0000 0.0033 Cl2 -0.0001 0.0000 0.0001 -0.0012 0.0000 0.0013 Cl3 0.0006 0.0001 -0.0002 0.0057 0.0009 -0.0040 Cl4 0.0006 -0.0001 -0.0002 0.0057 -0.0009 -0.0040 O1 -0.0002 -0.0003 -0.0003 -0.0016 -0.0041 -0.0062 O2 -0.0002 0.0003 -0.0003 -0.0016 0.0041 -0.0062 O3 -0.0002 0.0004 -0.0001 -0.0019 0.0059 -0.0025 O4 -0.0002 -0.0004 -0.0001 -0.0019 -0.0059 -0.0025 O5 -0.0003 0.0005 -0.0001 -0.0027 0.0076 -0.0016 O6 -0.0003 -0.0005 -0.0001 -0.0027 -0.0076 -0.0016 O7 0.0003 -0.0000 0.0001 0.0029 -0.0002 0.0018 O8 0.0003 0.0000 0.0001 0.0029 0.0002 0.0018 O9 -0.0008 -0.0003 0.0002 -0.0079 -0.0044 0.0041 O10 -0.0008 0.0003 0.0002 -0.0079 0.0044 0.0041 O11 -0.0007 -0.0000 0.0002 -0.0064 -0.0004 0.0041 O12 -0.0007 0.0000 0.0002 -0.0064 0.0004 0.0041 O13 -0.0001 0.0003 0.0001 -0.0013 0.0056 0.0027 O14 -0.0001 -0.0003 0.0001 -0.0013 -0.0056 0.0027 O15 -0.0003 -0.0000 -0.0000 -0.0025 -0.0007 -0.0008 O16 -0.0003 0.0000 -0.0000 -0.0025 0.0007 -0.0008 O17 -0.0010 0.0000 0.0001 -0.0093 0.0000 0.0031 O18 0.0014 0.0000 -0.0001 0.0138 0.0000 -0.0020 O19 0.0002 0.0000 -0.0001 0.0021 0.0005 -0.0021 O20 0.0002 -0.0000 -0.0001 0.0021 -0.0005 -0.0021 O21 0.0005 0.0000 0.0001 0.0050 0.0005 0.0015 O22 0.0005 -0.0000 0.0001 0.0050 -0.0005 0.0015 O23 0.0004 -0.0002 0.0000 0.0035 -0.0033 0.0003 O24 0.0004 0.0002 0.0000 0.0035 0.0033 0.0003 O25 -0.0000 -0.0006 -0.0002 -0.0000 -0.0091 -0.0042 O26 -0.0000 0.0006 -0.0002 -0.0000 0.0091 -0.0042 O27 0.0006 0.0000 0.0000 0.0053 0.0000 0.0003 H1 -0.0002 0.0000 0.0005 -0.0019 0.0000 0.0105 H2 -0.0006 0.0000 -0.0001 -0.0060 0.0000 -0.0014 H3 0.0001 0.0000 0.0002 0.0008 0.0000 0.0053 H4 -0.0005 0.0000 0.0000 -0.0044 0.0000 0.0001 H5 0.0003 -0.0001 0.0001 0.0026 -0.0017 0.0012 H6 0.0003 0.0001 0.0001 0.0026 0.0017 0.0012 H7 0.0003 -0.0000 0.0000 0.0032 -0.0002 0.0008 H8 0.0003 0.0000 0.0000 0.0032 0.0002 0.0008 H9 -0.0003 -0.0002 -0.0000 -0.0027 -0.0025 -0.0008 H10 -0.0003 0.0002 -0.0000 -0.0027 0.0025 -0.0008 H11 -0.0002 0.0001 -0.0001 -0.0020 0.0010 -0.0027 H12 -0.0002 -0.0001 -0.0001 -0.0020 -0.0010 -0.0027 H13 -0.0010 0.0007 0.0002 -0.0091 0.0111 0.0041 H14 -0.0010 -0.0007 0.0002 -0.0091 -0.0111 0.0041 H15 -0.0003 0.0003 0.0001 -0.0026 0.0043 0.0033 H16 -0.0003 -0.0003 0.0001 -0.0026 -0.0043 0.0033 H17 0.0000 0.0004 -0.0001 0.0002 0.0067 -0.0013 H18 0.0000 -0.0004 -0.0001 0.0002 -0.0067 -0.0013 H19 0.0003 -0.0001 -0.0001 0.0030 -0.0020 -0.0025 H20 0.0003 0.0001 -0.0001 0.0030 0.0020 -0.0025 H21 -0.0006 0.0000 0.0003 -0.0058 0.0000 0.0075 H22 0.0011 0.0000 0.0001 0.0105 0.0000 0.0031 K5 -0.0002 0.0000 0.0001 -0.0024 0.0000 0.0021 K6 0.0002 0.0000 -0.0001 0.0019 0.0000 -0.0034 K7 -0.0002 -0.0000 -0.0000 -0.0017 -0.0004 -0.0008 K8 -0.0002 0.0000 -0.0000 -0.0017 0.0004 -0.0008 Mg7 -0.0008 0.0000 -0.0002 -0.0079 0.0000 -0.0055 Mg9 -0.0001 0.0000 0.0001 -0.0011 0.0000 0.0018 Mg13 -0.0000 0.0002 0.0003 -0.0002 0.0026 0.0063 Mg14 -0.0000 -0.0002 0.0003 -0.0002 -0.0026 0.0063 S5 -0.0002 0.0003 0.0001 -0.0016 0.0044 0.0027 S6 -0.0002 -0.0003 0.0001 -0.0016 -0.0044 0.0027 S7 0.0002 -0.0009 -0.0001 0.0021 -0.0147 -0.0032 S8 0.0002 0.0009 -0.0001 0.0021 0.0147 -0.0032 Cl5 0.0006 0.0000 -0.0001 0.0062 0.0000 -0.0018 Cl6 -0.0000 0.0000 0.0001 -0.0004 0.0000 0.0029 Cl7 -0.0005 0.0001 0.0002 -0.0044 0.0017 0.0036 Cl8 -0.0005 -0.0001 0.0002 -0.0044 -0.0017 0.0036 O28 -0.0003 0.0001 -0.0000 -0.0028 0.0023 -0.0006 O29 -0.0003 -0.0001 -0.0000 -0.0028 -0.0023 -0.0006 O30 0.0010 0.0003 0.0004 0.0093 0.0050 0.0085 O31 0.0010 -0.0003 0.0004 0.0093 -0.0050 0.0085 O32 -0.0006 -0.0002 -0.0001 -0.0054 -0.0026 -0.0024 O33 -0.0006 0.0002 -0.0001 -0.0054 0.0026 -0.0024 O34 0.0003 -0.0003 -0.0002 0.0032 -0.0041 -0.0042 O35 0.0003 0.0003 -0.0002 0.0032 0.0041 -0.0042 O36 -0.0001 0.0004 0.0000 -0.0006 0.0062 0.0010 O37 -0.0001 -0.0004 0.0000 -0.0006 -0.0062 0.0010 O38 0.0005 0.0002 0.0000 0.0049 0.0036 0.0011 O39 0.0005 -0.0002 0.0000 0.0049 -0.0036 0.0011 O40 0.0003 -0.0006 0.0002 0.0031 -0.0102 0.0048 O41 0.0003 0.0006 0.0002 0.0031 0.0102 0.0048 O42 -0.0003 0.0004 0.0002 -0.0032 0.0061 0.0045 O43 -0.0003 -0.0004 0.0002 -0.0032 -0.0061 0.0045 O44 0.0002 0.0000 -0.0003 0.0020 0.0000 -0.0059 O45 0.0001 0.0000 0.0000 0.0008 0.0000 0.0003 O46 -0.0003 0.0003 -0.0004 -0.0024 0.0045 -0.0088 O47 -0.0003 -0.0003 -0.0004 -0.0024 -0.0045 -0.0088 O48 0.0002 0.0000 0.0002 0.0018 0.0007 0.0048 O49 0.0002 -0.0000 0.0002 0.0018 -0.0007 0.0048 O50 0.0002 -0.0001 0.0000 0.0020 -0.0015 0.0009 O51 0.0002 0.0001 0.0000 0.0020 0.0015 0.0009 O52 0.0003 0.0003 0.0001 0.0028 0.0046 0.0032 O53 0.0003 -0.0003 0.0001 0.0028 -0.0046 0.0032 O54 0.0002 0.0000 0.0001 0.0015 0.0000 0.0031 H23 -0.0009 0.0000 0.0000 -0.0089 0.0000 0.0000 H24 0.0005 0.0000 0.0000 0.0046 0.0000 0.0010 H25 -0.0002 0.0000 -0.0001 -0.0018 0.0000 -0.0030 H26 -0.0005 0.0000 -0.0001 -0.0045 0.0000 -0.0031 H27 0.0007 -0.0001 0.0001 0.0063 -0.0013 0.0014 H28 0.0007 0.0001 0.0001 0.0063 0.0013 0.0014 H29 -0.0006 -0.0001 0.0001 -0.0054 -0.0009 0.0017 H30 -0.0006 0.0001 0.0001 -0.0054 0.0009 0.0017 H31 0.0002 0.0001 -0.0001 0.0023 0.0023 -0.0034 H32 0.0002 -0.0001 -0.0001 0.0023 -0.0023 -0.0034 H33 0.0003 0.0002 -0.0002 0.0025 0.0029 -0.0056 H34 0.0003 -0.0002 -0.0002 0.0025 -0.0029 -0.0056 H35 0.0007 0.0001 -0.0001 0.0069 0.0022 -0.0031 H36 0.0007 -0.0001 -0.0001 0.0069 -0.0022 -0.0031 H37 -0.0009 0.0000 -0.0000 -0.0088 0.0006 -0.0011 H38 -0.0009 -0.0000 -0.0000 -0.0088 -0.0006 -0.0011 H39 -0.0001 -0.0002 0.0001 -0.0013 -0.0025 0.0012 H40 -0.0001 0.0002 0.0001 -0.0013 0.0025 0.0012 H41 -0.0001 0.0001 -0.0001 -0.0009 0.0022 -0.0024 H42 -0.0001 -0.0001 -0.0001 -0.0009 -0.0022 -0.0024 H43 0.0003 0.0000 -0.0004 0.0031 0.0000 -0.0102 H44 -0.0005 0.0000 0.0000 -0.0043 0.0000 0.0004 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.040 6.025 0.228 8.292 K2 2.041 6.030 0.234 8.304 K3 2.040 6.033 0.243 8.315 K4 2.040 6.033 0.243 8.315 Mg1 0.269 0.396 0.255 0.920 Mg2 0.269 0.396 0.255 0.920 Mg3 0.283 0.415 0.267 0.965 Mg4 0.283 0.415 0.267 0.965 S1 1.055 1.900 0.803 3.757 S2 1.055 1.900 0.803 3.757 S3 1.053 1.899 0.805 3.757 S4 1.053 1.899 0.805 3.757 Cl1 1.318 2.851 0.003 4.172 Cl2 1.317 2.852 0.002 4.171 Cl3 1.318 2.852 0.003 4.173 Cl4 1.318 2.852 0.003 4.173 O1 1.255 2.916 0.012 4.183 O2 1.255 2.916 0.012 4.183 O3 1.269 2.889 0.015 4.173 O4 1.269 2.889 0.015 4.173 O5 1.268 2.890 0.015 4.172 O6 1.268 2.890 0.015 4.172 O7 1.275 2.897 0.019 4.191 O8 1.275 2.897 0.019 4.191 O9 1.272 2.888 0.017 4.177 O10 1.272 2.888 0.017 4.177 O11 1.272 2.892 0.018 4.182 O12 1.272 2.892 0.018 4.182 O13 1.259 2.918 0.014 4.191 O14 1.259 2.918 0.014 4.191 O15 1.267 2.902 0.016 4.185 O16 1.267 2.902 0.016 4.185 O17 1.242 2.953 0.013 4.208 O18 1.226 3.002 0.011 4.239 O19 1.236 2.980 0.011 4.227 O20 1.236 2.980 0.011 4.227 O21 1.243 2.950 0.014 4.207 O22 1.243 2.950 0.014 4.207 O23 1.232 2.984 0.011 4.226 O24 1.232 2.984 0.011 4.226 O25 1.230 2.989 0.010 4.230 O26 1.230 2.989 0.010 4.230 O27 1.228 3.004 0.010 4.243 H1 0.156 0.006 0.000 0.162 H2 0.142 0.006 0.000 0.148 H3 0.138 0.006 0.000 0.144 H4 0.156 0.006 0.000 0.162 H5 0.139 0.006 0.000 0.146 H6 0.139 0.006 0.000 0.146 H7 0.146 0.006 0.000 0.152 H8 0.146 0.006 0.000 0.152 H9 0.154 0.006 0.000 0.160 H10 0.154 0.006 0.000 0.160 H11 0.155 0.006 0.000 0.161 H12 0.155 0.006 0.000 0.161 H13 0.143 0.006 0.000 0.150 H14 0.143 0.006 0.000 0.150 H15 0.139 0.006 0.000 0.145 H16 0.139 0.006 0.000 0.145 H17 0.147 0.006 0.000 0.153 H18 0.147 0.006 0.000 0.153 H19 0.137 0.006 0.000 0.143 H20 0.137 0.006 0.000 0.143 H21 0.142 0.006 0.000 0.148 H22 0.149 0.006 0.000 0.155 K5 2.044 6.045 0.258 8.347 K6 2.040 6.031 0.239 8.310 K7 2.077 6.106 0.345 8.527 K8 2.077 6.106 0.345 8.527 Mg7 0.281 0.408 0.261 0.951 Mg9 0.295 0.409 0.246 0.950 Mg13 0.288 0.409 0.258 0.955 Mg14 0.288 0.409 0.258 0.955 S5 1.054 1.906 0.816 3.776 S6 1.054 1.906 0.816 3.776 S7 1.053 1.898 0.804 3.755 S8 1.053 1.898 0.804 3.755 Cl5 1.316 2.866 0.004 4.187 Cl6 1.318 2.853 0.004 4.175 Cl7 1.318 2.857 0.003 4.177 Cl8 1.318 2.857 0.003 4.177 O28 1.259 2.921 0.014 4.195 O29 1.259 2.921 0.014 4.195 O30 1.273 2.886 0.018 4.177 O31 1.273 2.886 0.018 4.177 O32 1.269 2.909 0.016 4.193 O33 1.269 2.909 0.016 4.193 O34 1.264 2.916 0.015 4.195 O35 1.264 2.916 0.015 4.195 O36 1.257 2.908 0.012 4.177 O37 1.257 2.908 0.012 4.177 O38 1.275 2.888 0.019 4.181 O39 1.275 2.888 0.019 4.181 O40 1.261 2.923 0.015 4.199 O41 1.261 2.923 0.015 4.199 O42 1.272 2.892 0.017 4.182 O43 1.272 2.892 0.017 4.182 O44 1.228 2.994 0.011 4.233 O45 1.248 2.931 0.015 4.194 O46 1.235 2.980 0.010 4.225 O47 1.235 2.980 0.010 4.225 O48 1.245 2.942 0.014 4.202 O49 1.245 2.942 0.014 4.202 O50 1.238 2.972 0.012 4.222 O51 1.238 2.972 0.012 4.222 O52 1.235 2.980 0.012 4.226 O53 1.235 2.980 0.012 4.226 O54 1.247 2.946 0.014 4.206 H23 0.136 0.006 0.000 0.142 H24 0.156 0.006 0.000 0.162 H25 0.158 0.006 0.000 0.165 H26 0.156 0.006 0.000 0.162 H27 0.135 0.006 0.000 0.141 H28 0.135 0.006 0.000 0.141 H29 0.146 0.006 0.000 0.153 H30 0.146 0.006 0.000 0.153 H31 0.156 0.006 0.000 0.162 H32 0.156 0.006 0.000 0.162 H33 0.153 0.006 0.000 0.160 H34 0.153 0.006 0.000 0.160 H35 0.142 0.006 0.000 0.149 H36 0.142 0.006 0.000 0.149 H37 0.149 0.006 0.000 0.155 H38 0.149 0.006 0.000 0.155 H39 0.149 0.006 0.000 0.155 H40 0.149 0.006 0.000 0.155 H41 0.141 0.006 0.000 0.147 H42 0.141 0.006 0.000 0.147 H43 0.153 0.006 0.000 0.160 H44 0.153 0.006 0.000 0.160 Analysis of the electronic structure: The system is an insulator with a direct gap of 3.918 eV. The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.270 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 3.648 eV with respect to the Fermi level. The center of the gap is located at 1.688909 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 20 May 2023 at 17:51:53 CST after 26787 s (7:26:27) Entire job completed on Sat 20 May 2023 at 17:51:53 CST after 26787 s (7:26:27) and running 1 tasks.