[Fri Mar 03 10:10:06 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, unit cell shape, unit cell volume) 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 750.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 2x2x2 mesh. This corresponds to actual k-spacings of 0.252 x 0.392 x 0.328 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 600 ========================================== 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 6 symmetry-unique k-points The plane wave cutoff is 750.00 eV VASP energy: -689.794799 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.465749 eV Van der Waals: -12.329050 eV Initial VASP energy: -689.793540 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.001259 eV gained after 4 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.897400 -689.794799 eV = -33277.532 -66555.064 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.900760 0.004792 19.905552 0.0 b 12.778788 0.002332 12.781121 0.0 c 9.630575 0.002189 9.632764 0.0 alpha 94.825583 -0.007350 94.818233 -0.0 beta 96.202042 -0.009824 96.192219 -0.0 gamma 38.861602 -0.004142 38.857460 -0.0 Volume 1527.690371 0.885475 1528.575846 0.1 Density: 2.125 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: 6.000 MPa = 60.000 bar XX YY ZZ YZ XZ XY Stress: -21.574 11.566 -9.347 -0.000 0.005 -0.000 MPa = -215.740 115.660 -93.470 -0.000 0.050 -0.000 bar 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 0.6947 1.0000 0.4205 0.6947 0.0000 0.4205 K2 0.3053 0.0000 0.5795 0.3053 0.0000 0.5795 K3 0.1904 0.0000 0.9292 0.1904 0.0000 0.9292 K4 0.8096 1.0000 0.0708 0.8096 0.0000 0.0708 K5 0.8875 0.6153 0.8412 0.8875 0.6153 0.8412 K6 0.4972 0.6153 0.1588 0.4972 0.6153 0.1588 K7 0.1125 0.3847 0.1588 0.1125 0.3847 0.1588 K8 0.5028 0.3847 0.8412 0.5028 0.3847 0.8412 Mg1 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000 Mg2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Mg3 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000 Mg4 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 Mg5 0.7516 0.5000 0.2475 0.7515 0.5003 0.2474 Mg6 0.7484 0.5000 0.7525 0.7482 0.5003 0.7526 Mg7 0.2484 0.5000 0.7525 0.2485 0.4997 0.7526 Mg8 0.2516 0.5000 0.2475 0.2518 0.4997 0.2474 S1 0.7675 0.6573 0.5172 0.7675 0.6572 0.5173 S2 0.5752 0.6573 0.4828 0.5753 0.6572 0.4827 S3 0.2325 0.3427 0.4828 0.2325 0.3428 0.4827 S4 0.4248 0.3427 0.5172 0.4247 0.3428 0.5173 S5 0.7308 0.3433 0.9886 0.7309 0.3432 0.9886 S6 0.9259 0.3433 0.0114 0.9259 0.3432 0.0114 S7 0.2692 0.6567 0.0114 0.2691 0.6568 0.0114 S8 0.0741 0.6567 0.9886 0.0741 0.6568 0.9886 Cl1 0.2104 0.0000 0.2699 0.2103 0.0000 0.2700 Cl2 0.7896 1.0000 0.7301 0.7897 0.0000 0.7300 Cl3 0.1408 0.0000 0.6040 0.1408 0.0000 0.6040 Cl4 0.8592 1.0000 0.3960 0.8592 0.0000 0.3960 Cl5 0.7957 0.7760 0.1347 0.7957 0.7760 0.1346 Cl6 0.4283 0.7760 0.8653 0.4283 0.7760 0.8654 Cl7 0.2043 0.2240 0.8653 0.2043 0.2240 0.8654 Cl8 0.5717 0.2240 0.1347 0.5717 0.2240 0.1346 O1 0.8293 0.4817 0.9194 0.8293 0.4817 0.9196 O2 0.6890 0.4817 0.0806 0.6890 0.4817 0.0804 O3 0.1707 0.5183 0.0806 0.1707 0.5183 0.0804 O4 0.3110 0.5183 0.9194 0.3110 0.5183 0.9196 O5 0.8117 0.5194 0.4232 0.8118 0.5193 0.4232 O6 0.6688 0.5194 0.5768 0.6689 0.5193 0.5768 O7 0.1883 0.4806 0.5768 0.1882 0.4807 0.5768 O8 0.3312 0.4806 0.4232 0.3311 0.4807 0.4232 O9 0.7564 0.6335 0.6567 0.7564 0.6336 0.6568 O10 0.6100 0.6335 0.3433 0.6099 0.6336 0.3432 O11 0.2436 0.3665 0.3433 0.2436 0.3664 0.3432 O12 0.3900 0.3665 0.6567 0.3901 0.3664 0.6568 O13 0.6603 0.8213 0.4555 0.6603 0.8212 0.4556 O14 0.5184 0.8213 0.5445 0.5184 0.8212 0.5444 O15 0.3397 0.1787 0.5445 0.3397 0.1788 0.5444 O16 0.4816 0.1787 0.4555 0.4816 0.1788 0.4556 O17 0.9780 0.1810 0.9509 0.9780 0.1809 0.9509 O18 0.8411 0.1810 0.0491 0.8411 0.1809 0.0491 O19 0.0220 0.8190 0.0491 0.0220 0.8191 0.0491 O20 0.1589 0.8190 0.9509 0.1589 0.8191 0.9509 O21 0.8930 0.3687 0.1546 0.8929 0.3687 0.1545 O22 0.7384 0.3687 0.8454 0.7383 0.3687 0.8455 O23 0.1070 0.6313 0.8454 0.1071 0.6313 0.8455 O24 0.2616 0.6313 0.1546 0.2617 0.6313 0.1545 O25 0.8383 0.6662 0.5303 0.8383 0.6663 0.5303 O26 0.4955 0.6662 0.4697 0.4955 0.6663 0.4697 O27 0.1617 0.3338 0.4697 0.1617 0.3337 0.4697 O28 0.5045 0.3338 0.5303 0.5045 0.3337 0.5303 O29 0.0038 0.3355 0.0150 0.0038 0.3355 0.0151 O30 0.6607 0.3355 0.9850 0.6607 0.3355 0.9849 O31 0.9962 0.6645 0.9850 0.9962 0.6645 0.9849 O32 0.3393 0.6645 0.0150 0.3393 0.6645 0.0151 O33 0.0483 0.0000 0.2022 0.0483 0.0000 0.2022 O34 0.9517 1.0000 0.7978 0.9517 0.0000 0.7978 O35 0.5354 0.0000 0.7058 0.5354 0.0000 0.7057 O36 0.4646 1.0000 0.2942 0.4646 0.0000 0.2943 O37 0.0427 0.3406 0.6426 0.0427 0.3406 0.6427 O38 0.6166 0.3406 0.3574 0.6166 0.3406 0.3573 O39 0.9573 0.6594 0.3574 0.9573 0.6594 0.3573 O40 0.3834 0.6594 0.6426 0.3834 0.6594 0.6427 O41 0.6710 0.7279 0.1791 0.6711 0.7278 0.1791 O42 0.6011 0.7279 0.8209 0.6011 0.7278 0.8209 O43 0.3290 0.2721 0.8209 0.3289 0.2722 0.8209 O44 0.3989 0.2721 0.1791 0.3989 0.2722 0.1791 O45 0.8914 0.2713 0.6753 0.8915 0.2713 0.6753 O46 0.8373 0.2713 0.3247 0.8373 0.2713 0.3247 O47 0.1086 0.7287 0.3247 0.1085 0.7287 0.3247 O48 0.1627 0.7287 0.6753 0.1627 0.7287 0.6753 O49 0.0101 0.3744 0.3372 0.0101 0.3744 0.3372 O50 0.6154 0.3744 0.6628 0.6155 0.3744 0.6628 O51 0.9899 0.6256 0.6628 0.9899 0.6256 0.6628 O52 0.3846 0.6256 0.3372 0.3845 0.6256 0.3372 O53 0.6552 1.0000 0.8440 0.6552 0.0000 0.8440 O54 0.3448 0.0000 0.1560 0.3448 0.0000 0.1560 H1 0.0979 0.0000 0.2198 0.0978 0.0000 0.2199 H2 0.9021 1.0000 0.7802 0.9022 0.0000 0.7801 H3 0.0317 0.0000 0.2935 0.0316 0.0000 0.2934 H4 0.9683 1.0000 0.7065 0.9684 0.0000 0.7066 H5 0.5833 0.0000 0.7492 0.5833 0.0000 0.7493 H6 0.4167 0.0000 0.2508 0.4167 0.0000 0.2507 H7 0.5089 0.0000 0.7849 0.5090 0.0000 0.7849 H8 0.4911 1.0000 0.2151 0.4910 0.0000 0.2151 H9 0.0959 0.3033 0.7205 0.0959 0.3033 0.7205 H10 0.6009 0.3033 0.2795 0.6008 0.3033 0.2795 H11 0.9041 0.6967 0.2795 0.9041 0.6967 0.2795 H12 0.3991 0.6967 0.7205 0.3992 0.6967 0.7205 H13 0.0649 0.2405 0.6171 0.0649 0.2405 0.6171 H14 0.6946 0.2405 0.3829 0.6946 0.2405 0.3829 H15 0.9351 0.7595 0.3829 0.9351 0.7595 0.3829 H16 0.3054 0.7595 0.6171 0.3054 0.7595 0.6171 H17 0.7165 0.7229 0.1363 0.7165 0.7229 0.1364 H18 0.5606 0.7229 0.8637 0.5606 0.7229 0.8636 H19 0.2835 0.2771 0.8637 0.2835 0.2771 0.8636 H20 0.4394 0.2771 0.1363 0.4394 0.2771 0.1364 H21 0.6563 0.7831 0.2698 0.6563 0.7830 0.2698 H22 0.5606 0.7831 0.7302 0.5606 0.7830 0.7302 H23 0.3437 0.2169 0.7302 0.3437 0.2170 0.7302 H24 0.4394 0.2169 0.2698 0.4394 0.2170 0.2698 H25 0.9280 0.2599 0.6038 0.9279 0.2600 0.6037 H26 0.8121 0.2599 0.3962 0.8121 0.2600 0.3963 H27 0.0720 0.7401 0.3962 0.0721 0.7400 0.3963 H28 0.1879 0.7401 0.6038 0.1879 0.7400 0.6037 H29 0.9424 0.2107 0.7585 0.9425 0.2107 0.7585 H30 0.8469 0.2107 0.2415 0.8468 0.2107 0.2415 H31 0.0576 0.7893 0.2415 0.0575 0.7893 0.2415 H32 0.1531 0.7893 0.7585 0.1532 0.7893 0.7585 H33 0.0751 0.2520 0.3282 0.0752 0.2520 0.3282 H34 0.6729 0.2520 0.6718 0.6729 0.2520 0.6718 H35 0.9249 0.7480 0.6718 0.9248 0.7480 0.6718 H36 0.3271 0.7480 0.3282 0.3271 0.7480 0.3282 H37 0.9523 0.4012 0.2868 0.9523 0.4011 0.2868 H38 0.6466 0.4012 0.7132 0.6466 0.4011 0.7132 H39 0.0477 0.5988 0.7132 0.0477 0.5989 0.7132 H40 0.3534 0.5988 0.2868 0.3534 0.5989 0.2868 H41 0.7013 1.0000 0.8142 0.7014 0.0000 0.8141 H42 0.2987 0.0000 0.1858 0.2986 0.0000 0.1859 H43 0.6587 1.0000 0.9464 0.6588 0.0000 0.9464 H44 0.3413 0.0000 0.0536 0.3412 0.0000 0.0536 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0001 -0.0000 -0.0000 0.0015 0.0000 -0.0002 K2 -0.0001 0.0000 0.0000 -0.0015 -0.0000 0.0002 K3 -0.0000 0.0000 0.0005 -0.0008 0.0000 0.0048 K4 0.0000 -0.0000 -0.0005 0.0008 0.0000 -0.0048 K5 0.0002 -0.0001 0.0002 0.0018 -0.0010 0.0017 K6 -0.0000 -0.0001 -0.0002 -0.0018 -0.0010 -0.0017 K7 -0.0002 0.0001 -0.0002 -0.0018 0.0010 -0.0017 K8 0.0000 0.0001 0.0002 0.0018 0.0010 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Mg4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Mg5 0.0001 -0.0003 -0.0012 -0.0013 -0.0028 -0.0116 Mg6 0.0003 -0.0003 0.0012 0.0013 -0.0028 0.0116 Mg7 -0.0001 0.0003 0.0012 0.0013 0.0028 0.0116 Mg8 -0.0003 0.0003 -0.0012 -0.0013 0.0028 -0.0116 S1 -0.0002 0.0005 0.0009 -0.0002 0.0037 0.0089 S2 -0.0003 0.0005 -0.0009 0.0002 0.0037 -0.0089 S3 0.0002 -0.0005 -0.0009 0.0002 -0.0037 -0.0089 S4 0.0003 -0.0005 0.0009 -0.0002 -0.0037 0.0089 S5 -0.0000 0.0008 -0.0003 0.0075 0.0065 -0.0031 S6 -0.0008 0.0008 0.0003 -0.0075 0.0065 0.0031 S7 0.0000 -0.0008 0.0003 -0.0075 -0.0065 0.0031 S8 0.0008 -0.0008 -0.0003 0.0075 -0.0065 -0.0031 Cl1 -0.0005 0.0000 0.0005 -0.0101 0.0000 0.0052 Cl2 0.0005 -0.0000 -0.0005 0.0101 0.0000 -0.0052 Cl3 0.0005 -0.0000 0.0007 0.0096 -0.0000 0.0067 Cl4 -0.0005 0.0000 -0.0007 -0.0096 0.0000 -0.0067 Cl5 -0.0002 0.0002 -0.0003 -0.0012 0.0018 -0.0029 Cl6 -0.0000 0.0002 0.0003 0.0012 0.0018 0.0029 Cl7 0.0002 -0.0002 0.0003 0.0012 -0.0018 0.0029 Cl8 0.0000 -0.0002 -0.0003 -0.0012 -0.0018 -0.0029 O1 -0.0001 -0.0002 -0.0006 -0.0031 -0.0019 -0.0060 O2 0.0003 -0.0002 0.0006 0.0031 -0.0019 0.0060 O3 0.0001 0.0002 0.0006 0.0031 0.0019 0.0060 O4 -0.0003 0.0002 -0.0006 -0.0031 0.0019 -0.0060 O5 -0.0003 0.0011 0.0017 0.0045 0.0090 0.0163 maximum gradient = 0.0192 O6 -0.0009 0.0011 -0.0017 -0.0045 0.0090 -0.0163 O7 0.0003 -0.0011 -0.0017 -0.0045 -0.0090 -0.0163 O8 0.0009 -0.0011 0.0017 0.0045 -0.0090 0.0163 O9 0.0004 -0.0003 -0.0011 0.0055 -0.0022 -0.0105 O10 -0.0001 -0.0003 0.0011 -0.0055 -0.0022 0.0105 O11 -0.0004 0.0003 0.0011 -0.0055 0.0022 0.0105 O12 0.0001 0.0003 -0.0011 0.0055 0.0022 -0.0105 O13 0.0004 -0.0010 0.0004 -0.0037 -0.0084 0.0037 O14 0.0007 -0.0010 -0.0004 0.0037 -0.0084 -0.0037 O15 -0.0004 0.0010 -0.0004 0.0037 0.0084 -0.0037 O16 -0.0007 0.0010 0.0004 -0.0037 0.0084 0.0037 O17 0.0003 0.0006 -0.0000 0.0119 0.0051 -0.0003 O18 -0.0009 0.0006 0.0000 -0.0119 0.0051 0.0003 O19 -0.0003 -0.0006 0.0000 -0.0119 -0.0051 0.0003 O20 0.0009 -0.0006 -0.0000 0.0119 -0.0051 -0.0003 O21 0.0002 -0.0005 0.0008 -0.0018 -0.0042 0.0072 O22 0.0003 -0.0005 -0.0008 0.0018 -0.0042 -0.0072 O23 -0.0002 0.0005 -0.0008 0.0018 0.0042 -0.0072 O24 -0.0003 0.0005 0.0008 -0.0018 0.0042 0.0072 O25 0.0006 -0.0008 -0.0000 0.0043 -0.0065 -0.0003 O26 0.0002 -0.0008 0.0000 -0.0043 -0.0065 0.0003 O27 -0.0006 0.0008 0.0000 -0.0043 0.0065 0.0003 O28 -0.0002 0.0008 -0.0000 0.0043 0.0065 -0.0003 O29 0.0004 -0.0010 -0.0003 -0.0025 -0.0081 -0.0030 O30 0.0006 -0.0010 0.0003 0.0025 -0.0081 0.0030 O31 -0.0004 0.0010 0.0003 0.0025 0.0081 0.0030 O32 -0.0006 0.0010 -0.0003 -0.0025 0.0081 -0.0030 O33 -0.0008 0.0000 -0.0005 -0.0156 0.0000 -0.0044 O34 0.0008 -0.0000 0.0005 0.0156 0.0000 0.0044 O35 -0.0001 0.0000 0.0002 -0.0016 0.0000 0.0017 O36 0.0001 -0.0000 -0.0002 0.0016 0.0000 -0.0017 O37 0.0003 0.0001 0.0010 0.0066 0.0009 0.0099 O38 -0.0004 0.0001 -0.0010 -0.0066 0.0009 -0.0099 O39 -0.0003 -0.0001 -0.0010 -0.0066 -0.0009 -0.0099 O40 0.0004 -0.0001 0.0010 0.0066 -0.0009 0.0099 O41 0.0002 -0.0000 -0.0001 0.0030 -0.0003 -0.0011 O42 -0.0001 -0.0000 0.0001 -0.0030 -0.0003 0.0011 O43 -0.0002 0.0000 0.0001 -0.0030 0.0003 0.0011 O44 0.0001 0.0000 -0.0001 0.0030 0.0003 -0.0011 O45 -0.0005 0.0013 -0.0003 0.0041 0.0106 -0.0031 O46 -0.0009 0.0013 0.0003 -0.0041 0.0106 0.0031 O47 0.0005 -0.0013 0.0003 -0.0041 -0.0106 0.0031 O48 0.0009 -0.0013 -0.0003 0.0041 -0.0106 -0.0031 O49 0.0001 0.0007 0.0011 0.0067 0.0053 0.0107 O50 -0.0007 0.0007 -0.0011 -0.0067 0.0053 -0.0107 O51 -0.0001 -0.0007 -0.0011 -0.0067 -0.0053 -0.0107 O52 0.0007 -0.0007 0.0011 0.0067 -0.0053 0.0107 O53 0.0004 -0.0000 -0.0005 0.0078 0.0000 -0.0050 O54 -0.0004 0.0000 0.0005 -0.0078 0.0000 0.0050 H1 0.0002 0.0000 0.0013 0.0022 0.0000 0.0121 H2 -0.0002 -0.0000 -0.0013 -0.0022 0.0000 -0.0121 H3 -0.0007 0.0000 0.0002 -0.0138 -0.0000 0.0024 H4 0.0007 -0.0000 -0.0002 0.0138 0.0000 -0.0024 H5 0.0005 -0.0000 0.0001 0.0099 -0.0000 0.0006 H6 -0.0005 0.0000 -0.0001 -0.0099 0.0000 -0.0006 H7 0.0002 -0.0000 -0.0003 0.0043 -0.0000 -0.0032 H8 -0.0002 0.0000 0.0003 -0.0043 0.0000 0.0032 H9 -0.0005 0.0007 -0.0005 -0.0029 0.0057 -0.0050 H10 -0.0002 0.0007 0.0005 0.0029 0.0057 0.0050 H11 0.0005 -0.0007 0.0005 0.0029 -0.0057 0.0050 H12 0.0002 -0.0007 -0.0005 -0.0029 -0.0057 -0.0050 H13 0.0001 0.0004 0.0007 0.0047 0.0033 0.0069 H14 -0.0005 0.0004 -0.0007 -0.0047 0.0033 -0.0069 H15 -0.0001 -0.0004 -0.0007 -0.0047 -0.0033 -0.0069 H16 0.0005 -0.0004 0.0007 0.0047 -0.0033 0.0069 H17 0.0000 -0.0004 -0.0004 -0.0027 -0.0030 -0.0040 H18 0.0003 -0.0004 0.0004 0.0027 -0.0030 0.0040 H19 -0.0000 0.0004 0.0004 0.0027 0.0030 0.0040 H20 -0.0003 0.0004 -0.0004 -0.0027 0.0030 -0.0040 H21 0.0002 -0.0002 0.0002 0.0017 -0.0019 0.0015 H22 0.0000 -0.0002 -0.0002 -0.0017 -0.0019 -0.0015 H23 -0.0002 0.0002 -0.0002 -0.0017 0.0019 -0.0015 H24 -0.0000 0.0002 0.0002 0.0017 0.0019 0.0015 H25 -0.0007 0.0013 -0.0007 -0.0002 0.0101 -0.0065 H26 -0.0006 0.0013 0.0007 0.0002 0.0101 0.0065 H27 0.0007 -0.0013 0.0007 0.0002 -0.0101 0.0065 H28 0.0006 -0.0013 -0.0007 -0.0002 -0.0101 -0.0065 H29 0.0002 0.0005 -0.0014 0.0112 0.0043 -0.0132 H30 -0.0008 0.0005 0.0014 -0.0112 0.0043 0.0132 H31 -0.0002 -0.0005 0.0014 -0.0112 -0.0043 0.0132 H32 0.0008 -0.0005 -0.0014 0.0112 -0.0043 -0.0132 H33 0.0004 -0.0010 -0.0001 -0.0015 -0.0079 -0.0007 H34 0.0006 -0.0010 0.0001 0.0015 -0.0079 0.0007 H35 -0.0004 0.0010 0.0001 0.0015 0.0079 0.0007 H36 -0.0006 0.0010 -0.0001 -0.0015 0.0079 -0.0007 H37 -0.0002 -0.0008 -0.0002 -0.0106 -0.0061 -0.0020 H38 0.0009 -0.0008 0.0002 0.0106 -0.0061 0.0020 H39 0.0002 0.0008 0.0002 0.0106 0.0061 0.0020 H40 -0.0009 0.0008 -0.0002 -0.0106 0.0061 -0.0020 H41 0.0003 -0.0000 -0.0003 0.0064 0.0000 -0.0027 H42 -0.0003 0.0000 0.0003 -0.0064 -0.0000 0.0027 H43 0.0005 -0.0000 -0.0005 0.0114 -0.0000 -0.0047 H44 -0.0005 0.0000 0.0005 -0.0114 0.0000 0.0047 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.032 6.013 0.211 8.256 K2 2.032 6.013 0.211 8.256 K3 2.053 6.054 0.267 8.374 K4 2.053 6.054 0.267 8.374 K5 2.038 6.035 0.245 8.318 K6 2.038 6.035 0.245 8.318 K7 2.038 6.035 0.245 8.318 K8 2.038 6.035 0.245 8.318 Mg1 0.256 0.399 0.269 0.924 Mg2 0.249 0.383 0.256 0.888 Mg3 0.263 0.404 0.267 0.934 Mg4 0.263 0.404 0.267 0.934 Mg5 0.254 0.385 0.253 0.892 Mg6 0.254 0.385 0.253 0.892 Mg7 0.254 0.385 0.253 0.892 Mg8 0.254 0.385 0.253 0.892 S1 1.048 1.902 0.824 3.774 S2 1.048 1.902 0.824 3.774 S3 1.048 1.902 0.824 3.774 S4 1.048 1.902 0.824 3.774 S5 1.049 1.900 0.819 3.768 S6 1.049 1.900 0.819 3.768 S7 1.049 1.900 0.819 3.768 S8 1.049 1.900 0.819 3.768 Cl1 1.318 2.855 0.003 4.177 Cl2 1.318 2.855 0.003 4.177 Cl3 1.318 2.846 0.002 4.166 Cl4 1.318 2.846 0.002 4.166 Cl5 1.317 2.858 0.003 4.178 Cl6 1.317 2.858 0.003 4.178 Cl7 1.317 2.858 0.003 4.178 Cl8 1.317 2.858 0.003 4.178 O1 1.261 2.929 0.015 4.205 O2 1.261 2.929 0.015 4.205 O3 1.261 2.929 0.015 4.205 O4 1.261 2.929 0.015 4.205 O5 1.263 2.925 0.016 4.203 O6 1.263 2.925 0.016 4.203 O7 1.263 2.925 0.016 4.203 O8 1.263 2.925 0.016 4.203 O9 1.263 2.924 0.016 4.203 O10 1.263 2.924 0.016 4.203 O11 1.263 2.924 0.016 4.203 O12 1.263 2.924 0.016 4.203 O13 1.258 2.924 0.014 4.196 O14 1.258 2.924 0.014 4.196 O15 1.258 2.924 0.014 4.196 O16 1.258 2.924 0.014 4.196 O17 1.257 2.922 0.013 4.191 O18 1.257 2.922 0.013 4.191 O19 1.257 2.922 0.013 4.191 O20 1.257 2.922 0.013 4.191 O21 1.260 2.921 0.015 4.196 O22 1.260 2.921 0.015 4.196 O23 1.260 2.921 0.015 4.196 O24 1.260 2.921 0.015 4.196 O25 1.259 2.925 0.015 4.199 O26 1.259 2.925 0.015 4.199 O27 1.259 2.925 0.015 4.199 O28 1.259 2.925 0.015 4.199 O29 1.270 2.899 0.017 4.187 O30 1.270 2.899 0.017 4.187 O31 1.270 2.899 0.017 4.187 O32 1.270 2.899 0.017 4.187 O33 1.232 2.992 0.012 4.236 O34 1.232 2.992 0.012 4.236 O35 1.231 3.000 0.012 4.243 O36 1.231 3.000 0.012 4.243 O37 1.238 2.975 0.011 4.225 O38 1.238 2.976 0.011 4.225 O39 1.238 2.975 0.011 4.225 O40 1.238 2.976 0.011 4.225 O41 1.242 2.969 0.013 4.224 O42 1.242 2.969 0.013 4.224 O43 1.242 2.969 0.013 4.224 O44 1.242 2.969 0.013 4.224 O45 1.239 2.976 0.013 4.227 O46 1.239 2.976 0.013 4.227 O47 1.239 2.976 0.013 4.227 O48 1.239 2.976 0.013 4.227 O49 1.232 2.992 0.012 4.236 O50 1.232 2.992 0.012 4.236 O51 1.232 2.992 0.012 4.236 O52 1.232 2.992 0.012 4.236 O53 1.239 2.966 0.012 4.217 O54 1.239 2.966 0.012 4.217 H1 0.150 0.006 0.000 0.156 H2 0.150 0.006 0.000 0.156 H3 0.155 0.006 0.000 0.161 H4 0.155 0.006 0.000 0.161 H5 0.142 0.006 0.000 0.148 H6 0.142 0.006 0.000 0.148 H7 0.156 0.006 0.000 0.162 H8 0.156 0.006 0.000 0.162 H9 0.143 0.006 0.000 0.149 H10 0.143 0.006 0.000 0.149 H11 0.143 0.006 0.000 0.149 H12 0.143 0.006 0.000 0.149 H13 0.147 0.006 0.000 0.153 H14 0.147 0.006 0.000 0.153 H15 0.147 0.006 0.000 0.153 H16 0.147 0.006 0.000 0.153 H17 0.148 0.006 0.000 0.155 H18 0.148 0.006 0.000 0.155 H19 0.148 0.006 0.000 0.155 H20 0.148 0.006 0.000 0.155 H21 0.150 0.006 0.000 0.157 H22 0.150 0.006 0.000 0.157 H23 0.150 0.006 0.000 0.157 H24 0.150 0.006 0.000 0.157 H25 0.154 0.006 0.000 0.160 H26 0.154 0.006 0.000 0.160 H27 0.154 0.006 0.000 0.160 H28 0.154 0.006 0.000 0.160 H29 0.148 0.006 0.000 0.155 H30 0.148 0.006 0.000 0.155 H31 0.148 0.006 0.000 0.155 H32 0.148 0.006 0.000 0.155 H33 0.148 0.006 0.000 0.155 H34 0.148 0.006 0.000 0.155 H35 0.148 0.006 0.000 0.155 H36 0.148 0.006 0.000 0.155 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 0.147 0.006 0.000 0.153 H41 0.148 0.006 0.000 0.154 H42 0.148 0.006 0.000 0.154 H43 0.151 0.006 0.000 0.157 H44 0.151 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.950 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), 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 4.703 eV with respect to the Fermi level. The center of the gap is located at 2.227767 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 03 March 2023 at 13:56:07 CST after 13557 s (3:45:57) Entire job completed on Fri 03 March 2023 at 13:56:07 CST after 13557 s (3:45:57) and running 1 tasks.