[Mon Feb 20 18:49:27 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 650.000 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 0.329 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 650.00 eV VASP energy: -689.609332 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.199892 eV Van der Waals: -12.409440 eV Initial VASP energy: -689.596620 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.012712 eV gained after 44 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.804666 -689.609332 eV = -33268.585 -66537.169 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.885019 -0.003594 19.881425 -0.0 b 12.768627 0.001318 12.769944 0.0 c 9.605417 -0.010514 9.594902 -0.1 alpha 94.716260 0.050358 94.766618 0.1 beta 96.061299 0.066563 96.127863 0.1 gamma 38.861303 0.020183 38.881486 0.1 Volume 1521.675321 -1.307832 1520.367489 -0.1 Density: 2.136 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: 8.000 MPa = 80.000 bar XX YY ZZ YZ XZ XY Stress: -33.584 4.627 5.899 -0.000 -11.230 0.000 MPa = -335.840 46.270 58.990 -0.000 -112.300 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 0.6950 0.0000 0.4206 0.6949 -0.0000 0.4203 K2 0.3050 0.0000 0.5794 0.3051 0.0000 0.5797 K3 0.1904 0.0000 0.9293 0.1907 0.0000 0.9314 K4 0.8096 0.0000 0.0707 0.8093 0.0000 0.0686 K5 0.8871 0.6160 0.8414 0.8878 0.6153 0.8417 K6 0.4968 0.6160 0.1586 0.4968 0.6153 0.1583 K7 0.1129 0.3840 0.1586 0.1122 0.3847 0.1583 K8 0.5032 0.3840 0.8414 0.5032 0.3847 0.8417 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 0.7513 0.5007 0.2470 0.7513 0.5007 0.2466 Mg6 0.7480 0.5007 0.7530 0.7480 0.5007 0.7534 Mg7 0.2487 0.4993 0.7530 0.2487 0.4993 0.7534 Mg8 0.2520 0.4993 0.2470 0.2520 0.4993 0.2466 S1 0.7672 0.6578 0.5173 0.7673 0.6578 0.5178 S2 0.5750 0.6578 0.4827 0.5749 0.6578 0.4822 S3 0.2328 0.3422 0.4827 0.2327 0.3422 0.4822 S4 0.4250 0.3422 0.5173 0.4251 0.3422 0.5178 S5 0.7308 0.3433 0.9885 0.7311 0.3427 0.9881 S6 0.9259 0.3433 0.0115 0.9262 0.3427 0.0119 S7 0.2692 0.6567 0.0115 0.2689 0.6573 0.0119 S8 0.0741 0.6567 0.9885 0.0738 0.6573 0.9881 Cl1 0.2096 0.0000 0.2699 0.2086 0.0000 0.2721 Cl2 0.7904 0.0000 0.7301 0.7914 -0.0000 0.7279 Cl3 0.1407 0.0000 0.6040 0.1414 0.0000 0.6076 Cl4 0.8593 0.0000 0.3960 0.8586 -0.0000 0.3924 Cl5 0.7959 0.7760 0.1349 0.7949 0.7769 0.1338 Cl6 0.4281 0.7760 0.8651 0.4282 0.7769 0.8662 Cl7 0.2041 0.2240 0.8651 0.2051 0.2231 0.8662 Cl8 0.5719 0.2240 0.1349 0.5718 0.2231 0.1338 O1 0.8289 0.4823 0.9200 0.8291 0.4819 0.9205 O2 0.6888 0.4823 0.0800 0.6890 0.4819 0.0795 O3 0.1711 0.5177 0.0800 0.1709 0.5181 0.0795 O4 0.3112 0.5177 0.9200 0.3110 0.5181 0.9205 O5 0.8119 0.5191 0.4237 0.8118 0.5191 0.4242 O6 0.6690 0.5191 0.5763 0.6691 0.5191 0.5758 O7 0.1881 0.4809 0.5763 0.1882 0.4809 0.5758 O8 0.3310 0.4809 0.4237 0.3309 0.4809 0.4242 O9 0.7556 0.6352 0.6574 0.7559 0.6352 0.6581 O10 0.6092 0.6352 0.3426 0.6089 0.6352 0.3419 O11 0.2444 0.3648 0.3426 0.2441 0.3648 0.3419 O12 0.3908 0.3648 0.6574 0.3911 0.3648 0.6581 O13 0.6603 0.8214 0.4548 0.6602 0.8214 0.4551 O14 0.5183 0.8214 0.5452 0.5183 0.8214 0.5449 O15 0.3397 0.1786 0.5452 0.3398 0.1786 0.5449 O16 0.4817 0.1786 0.4548 0.4817 0.1786 0.4551 O17 0.9782 0.1810 0.9507 0.9784 0.1807 0.9507 O18 0.8409 0.1810 0.0493 0.8409 0.1807 0.0493 O19 0.0218 0.8190 0.0493 0.0216 0.8193 0.0493 O20 0.1591 0.8190 0.9507 0.1591 0.8193 0.9507 O21 0.8933 0.3682 0.1553 0.8935 0.3676 0.1558 O22 0.7385 0.3682 0.8447 0.7390 0.3676 0.8442 O23 0.1067 0.6318 0.8447 0.1065 0.6324 0.8442 O24 0.2615 0.6318 0.1553 0.2610 0.6324 0.1558 O25 0.8381 0.6667 0.5299 0.8381 0.6669 0.5303 O26 0.4952 0.6667 0.4701 0.4950 0.6669 0.4697 O27 0.1619 0.3333 0.4701 0.1619 0.3331 0.4697 O28 0.5048 0.3333 0.5299 0.5050 0.3331 0.5303 O29 0.0037 0.3358 0.0146 0.0039 0.3357 0.0156 O30 0.6605 0.3358 0.9854 0.6605 0.3357 0.9844 O31 0.9963 0.6642 0.9854 0.9961 0.6643 0.9844 O32 0.3395 0.6642 0.0146 0.3395 0.6643 0.0156 O33 0.0474 0.0000 0.2035 0.0466 0.0000 0.2042 O34 0.9526 0.0000 0.7965 0.9534 -0.0000 0.7958 O35 0.5357 0.0000 0.7060 0.5360 -0.0000 0.7064 O36 0.4643 0.0000 0.2940 0.4640 0.0000 0.2936 O37 0.0422 0.3406 0.6428 0.0422 0.3420 0.6446 O38 0.6172 0.3406 0.3572 0.6158 0.3420 0.3554 O39 0.9578 0.6594 0.3572 0.9578 0.6580 0.3554 O40 0.3828 0.6594 0.6428 0.3842 0.6580 0.6446 O41 0.6709 0.7282 0.1779 0.6710 0.7279 0.1781 O42 0.6009 0.7282 0.8221 0.6011 0.7279 0.8219 O43 0.3291 0.2718 0.8221 0.3290 0.2721 0.8219 O44 0.3991 0.2718 0.1779 0.3989 0.2721 0.1781 O45 0.8911 0.2733 0.6734 0.8905 0.2751 0.6712 O46 0.8356 0.2733 0.3266 0.8344 0.2751 0.3288 O47 0.1089 0.7267 0.3266 0.1095 0.7249 0.3288 O48 0.1644 0.7267 0.6734 0.1656 0.7249 0.6712 O49 0.0100 0.3747 0.3370 0.0102 0.3733 0.3383 O50 0.6153 0.3747 0.6630 0.6165 0.3733 0.6617 O51 0.9900 0.6253 0.6630 0.9898 0.6267 0.6617 O52 0.3847 0.6253 0.3370 0.3835 0.6267 0.3383 O53 0.6555 0.0000 0.8441 0.6569 0.0000 0.8420 O54 0.3445 0.0000 0.1559 0.3431 -0.0000 0.1580 H1 0.0969 0.0000 0.2217 0.0961 0.0000 0.2247 H2 0.9031 0.0000 0.7783 0.9039 -0.0000 0.7753 H3 0.0304 0.0000 0.2947 0.0285 -0.0000 0.2944 H4 0.9696 0.0000 0.7053 0.9715 0.0000 0.7056 H5 0.5836 0.0000 0.7495 0.5842 -0.0000 0.7491 H6 0.4164 0.0000 0.2505 0.4158 0.0000 0.2509 H7 0.5092 0.0000 0.7855 0.5099 -0.0000 0.7863 H8 0.4908 0.0000 0.2145 0.4901 0.0000 0.2137 H9 0.0951 0.3036 0.7210 0.0957 0.3047 0.7222 H10 0.6013 0.3036 0.2790 0.5996 0.3047 0.2778 H11 0.9049 0.6964 0.2790 0.9043 0.6953 0.2778 H12 0.3987 0.6964 0.7210 0.4004 0.6953 0.7222 H13 0.0649 0.2400 0.6171 0.0646 0.2416 0.6198 H14 0.6951 0.2400 0.3829 0.6939 0.2416 0.3802 H15 0.9351 0.7600 0.3829 0.9354 0.7584 0.3802 H16 0.3049 0.7600 0.6171 0.3061 0.7584 0.6198 H17 0.7164 0.7227 0.1341 0.7163 0.7229 0.1341 H18 0.5608 0.7227 0.8659 0.5609 0.7229 0.8659 H19 0.2836 0.2773 0.8659 0.2837 0.2771 0.8659 H20 0.4392 0.2773 0.1341 0.4391 0.2771 0.1341 H21 0.6569 0.7831 0.2687 0.6568 0.7832 0.2689 H22 0.5600 0.7831 0.7313 0.5600 0.7832 0.7311 H23 0.3431 0.2169 0.7313 0.3432 0.2168 0.7311 H24 0.4400 0.2169 0.2687 0.4400 0.2168 0.2689 H25 0.9253 0.2656 0.6003 0.9218 0.2714 0.5962 H26 0.8091 0.2656 0.3997 0.8068 0.2714 0.4038 H27 0.0747 0.7344 0.3997 0.0782 0.7286 0.4038 H28 0.1909 0.7344 0.6003 0.1932 0.7286 0.5962 H29 0.9436 0.2114 0.7551 0.9449 0.2119 0.7508 H30 0.8450 0.2114 0.2449 0.8433 0.2119 0.2492 H31 0.0564 0.7886 0.2449 0.0551 0.7881 0.2492 H32 0.1550 0.7886 0.7551 0.1567 0.7881 0.7508 H33 0.0749 0.2521 0.3280 0.0756 0.2508 0.3296 H34 0.6731 0.2521 0.6720 0.6736 0.2508 0.6704 H35 0.9251 0.7479 0.6720 0.9244 0.7492 0.6704 H36 0.3269 0.7479 0.3280 0.3264 0.7492 0.3296 H37 0.9520 0.4017 0.2865 0.9527 0.3990 0.2875 H38 0.6463 0.4017 0.7135 0.6483 0.3990 0.7125 H39 0.0480 0.5983 0.7135 0.0473 0.6010 0.7125 H40 0.3537 0.5983 0.2865 0.3517 0.6010 0.2875 H41 0.7019 0.0000 0.8144 0.7031 0.0000 0.8115 H42 0.2981 0.0000 0.1856 0.2969 -0.0000 0.1885 H43 0.6589 0.0000 0.9467 0.6607 0.0000 0.9448 H44 0.3411 0.0000 0.0533 0.3393 -0.0000 0.0552 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0000 0.0000 -0.0005 0.0005 0.0000 -0.0049 K2 -0.0000 0.0000 0.0005 -0.0005 -0.0000 0.0049 K3 -0.0001 0.0000 0.0008 -0.0028 -0.0000 0.0078 K4 0.0001 0.0000 -0.0008 0.0028 0.0000 -0.0078 K5 -0.0001 0.0000 -0.0004 -0.0014 0.0004 -0.0040 K6 0.0001 0.0000 0.0004 0.0014 0.0004 0.0040 K7 0.0001 -0.0000 0.0004 0.0014 -0.0004 0.0040 K8 -0.0001 -0.0000 -0.0004 -0.0014 -0.0004 -0.0040 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 -0.0002 0.0005 -0.0003 0.0009 0.0040 -0.0032 Mg6 -0.0003 0.0005 0.0003 -0.0009 0.0040 0.0032 Mg7 0.0002 -0.0005 0.0003 -0.0009 -0.0040 0.0032 Mg8 0.0003 -0.0005 -0.0003 0.0009 -0.0040 -0.0032 S1 0.0002 0.0008 -0.0000 0.0117 0.0061 -0.0002 S2 -0.0010 0.0008 0.0000 -0.0117 0.0061 0.0002 S3 -0.0002 -0.0008 0.0000 -0.0117 -0.0061 0.0002 S4 0.0010 -0.0008 -0.0000 0.0117 -0.0061 -0.0002 S5 -0.0006 0.0003 0.0005 -0.0100 0.0022 0.0045 S6 0.0003 0.0003 -0.0005 0.0100 0.0022 -0.0045 S7 0.0006 -0.0003 -0.0005 0.0100 -0.0022 -0.0045 S8 -0.0003 -0.0003 0.0005 -0.0100 -0.0022 0.0045 Cl1 -0.0002 0.0000 0.0004 -0.0037 -0.0000 0.0035 Cl2 0.0002 0.0000 -0.0004 0.0037 0.0000 -0.0035 Cl3 -0.0001 0.0000 0.0008 -0.0033 -0.0000 0.0075 Cl4 0.0001 0.0000 -0.0008 0.0033 0.0000 -0.0075 Cl5 -0.0002 0.0002 -0.0005 -0.0009 0.0014 -0.0047 Cl6 -0.0000 0.0002 0.0005 0.0009 0.0014 0.0047 Cl7 0.0002 -0.0002 0.0005 0.0009 -0.0014 0.0047 Cl8 0.0000 -0.0002 -0.0005 -0.0009 -0.0014 -0.0047 O1 -0.0002 -0.0004 -0.0000 -0.0066 -0.0029 -0.0002 O2 0.0005 -0.0004 0.0000 0.0066 -0.0029 0.0002 O3 0.0002 0.0004 0.0000 0.0066 0.0029 0.0002 O4 -0.0005 0.0004 -0.0000 -0.0066 0.0029 -0.0002 O5 -0.0007 0.0011 0.0014 -0.0045 0.0092 0.0138 maximum gradient = 0.0171 O6 -0.0004 0.0011 -0.0014 0.0045 0.0092 -0.0138 O7 0.0007 -0.0011 -0.0014 0.0045 -0.0092 -0.0138 O8 0.0004 -0.0011 0.0014 -0.0045 -0.0092 0.0138 O9 -0.0004 0.0001 -0.0014 -0.0060 0.0011 -0.0137 O10 0.0003 0.0001 0.0014 0.0060 0.0011 0.0137 O11 0.0004 -0.0001 0.0014 0.0060 -0.0011 0.0137 O12 -0.0003 -0.0001 -0.0014 -0.0060 -0.0011 -0.0137 O13 -0.0001 -0.0006 -0.0002 -0.0077 -0.0047 -0.0017 O14 0.0007 -0.0006 0.0002 0.0077 -0.0047 0.0017 O15 0.0001 0.0006 0.0002 0.0077 0.0047 0.0017 O16 -0.0007 0.0006 -0.0002 -0.0077 0.0047 -0.0017 O17 -0.0003 0.0003 0.0008 -0.0041 0.0021 0.0082 O18 0.0000 0.0003 -0.0008 0.0041 0.0021 -0.0082 O19 0.0003 -0.0003 -0.0008 0.0041 -0.0021 -0.0082 O20 -0.0000 -0.0003 0.0008 -0.0041 -0.0021 0.0082 O21 0.0004 -0.0005 -0.0005 0.0031 -0.0043 -0.0045 O22 0.0001 -0.0005 0.0005 -0.0031 -0.0043 0.0045 O23 -0.0004 0.0005 0.0005 -0.0031 0.0043 0.0045 O24 -0.0001 0.0005 -0.0005 0.0031 0.0043 -0.0045 O25 0.0005 -0.0010 -0.0004 0.0010 -0.0078 -0.0035 O26 0.0005 -0.0010 0.0004 -0.0010 -0.0078 0.0035 O27 -0.0005 0.0010 0.0004 -0.0010 0.0078 0.0035 O28 -0.0005 0.0010 -0.0004 0.0010 0.0078 -0.0035 O29 0.0006 -0.0000 0.0005 0.0103 -0.0002 0.0043 O30 -0.0005 -0.0000 -0.0005 -0.0103 -0.0002 -0.0043 O31 -0.0006 0.0000 -0.0005 -0.0103 0.0002 -0.0043 O32 0.0005 0.0000 0.0005 0.0103 0.0002 0.0043 O33 -0.0003 0.0000 0.0001 -0.0062 -0.0000 0.0006 O34 0.0003 0.0000 -0.0001 0.0062 0.0000 -0.0006 O35 -0.0000 0.0000 -0.0004 -0.0001 -0.0000 -0.0040 O36 0.0000 0.0000 0.0004 0.0001 0.0000 0.0040 O37 -0.0006 0.0007 -0.0003 -0.0041 0.0054 -0.0027 O38 -0.0001 0.0007 0.0003 0.0041 0.0054 0.0027 O39 0.0006 -0.0007 0.0003 0.0041 -0.0054 0.0027 O40 0.0001 -0.0007 -0.0003 -0.0041 -0.0054 -0.0027 O41 -0.0001 0.0002 -0.0002 0.0005 0.0013 -0.0015 O42 -0.0001 0.0002 0.0002 -0.0005 0.0013 0.0015 O43 0.0001 -0.0002 0.0002 -0.0005 -0.0013 0.0015 O44 0.0001 -0.0002 -0.0002 0.0005 -0.0013 -0.0015 O45 -0.0006 0.0011 -0.0007 0.0009 0.0091 -0.0065 O46 -0.0006 0.0011 0.0007 -0.0009 0.0091 0.0065 O47 0.0006 -0.0011 0.0007 -0.0009 -0.0091 0.0065 O48 0.0006 -0.0011 -0.0007 0.0009 -0.0091 -0.0065 O49 -0.0001 0.0003 0.0001 0.0014 0.0023 0.0012 O50 -0.0002 0.0003 -0.0001 -0.0014 0.0023 -0.0012 O51 0.0001 -0.0003 -0.0001 -0.0014 -0.0023 -0.0012 O52 0.0002 -0.0003 0.0001 0.0014 -0.0023 0.0012 O53 -0.0001 0.0000 -0.0005 -0.0011 -0.0000 -0.0048 O54 0.0001 0.0000 0.0005 0.0011 0.0000 0.0048 H1 -0.0005 0.0000 0.0002 -0.0099 -0.0000 0.0021 H2 0.0005 0.0000 -0.0002 0.0099 0.0000 -0.0021 H3 0.0002 0.0000 0.0004 0.0027 0.0000 0.0034 H4 -0.0002 0.0000 -0.0004 -0.0027 -0.0000 -0.0034 H5 -0.0001 0.0000 -0.0011 -0.0004 -0.0000 -0.0109 H6 0.0001 0.0000 0.0011 0.0004 0.0000 0.0109 H7 -0.0001 0.0000 -0.0000 -0.0029 -0.0000 -0.0002 H8 0.0001 0.0000 0.0000 0.0029 0.0000 0.0002 H9 0.0003 -0.0004 0.0007 0.0013 -0.0031 0.0064 H10 0.0001 -0.0004 -0.0007 -0.0013 -0.0031 -0.0064 H11 -0.0003 0.0004 -0.0007 -0.0013 0.0031 -0.0064 H12 -0.0001 0.0004 0.0007 0.0013 0.0031 0.0064 H13 0.0007 -0.0014 -0.0001 -0.0010 -0.0115 -0.0010 H14 0.0008 -0.0014 0.0001 0.0010 -0.0115 0.0010 H15 -0.0007 0.0014 0.0001 0.0010 0.0115 0.0010 H16 -0.0008 0.0014 -0.0001 -0.0010 0.0115 -0.0010 H17 -0.0001 0.0001 -0.0003 -0.0012 0.0010 -0.0029 H18 0.0000 0.0001 0.0003 0.0012 0.0010 0.0029 H19 0.0001 -0.0001 0.0003 0.0012 -0.0010 0.0029 H20 -0.0000 -0.0001 -0.0003 -0.0012 -0.0010 -0.0029 H21 -0.0004 0.0000 -0.0003 -0.0067 0.0002 -0.0031 H22 0.0003 0.0000 0.0003 0.0067 0.0002 0.0031 H23 0.0004 -0.0000 0.0003 0.0067 -0.0002 0.0031 H24 -0.0003 -0.0000 -0.0003 -0.0067 -0.0002 -0.0031 H25 -0.0002 0.0007 -0.0008 0.0047 0.0057 -0.0078 H26 -0.0006 0.0007 0.0008 -0.0047 0.0057 0.0078 H27 0.0002 -0.0007 0.0008 -0.0047 -0.0057 0.0078 H28 0.0006 -0.0007 -0.0008 0.0047 -0.0057 -0.0078 H29 0.0005 -0.0004 -0.0007 0.0075 -0.0028 -0.0070 H30 -0.0002 -0.0004 0.0007 -0.0075 -0.0028 0.0070 H31 -0.0005 0.0004 0.0007 -0.0075 0.0028 0.0070 H32 0.0002 0.0004 -0.0007 0.0075 0.0028 -0.0070 H33 -0.0004 0.0002 0.0002 -0.0059 0.0013 0.0023 H34 0.0002 0.0002 -0.0002 0.0059 0.0013 -0.0023 H35 0.0004 -0.0002 -0.0002 0.0059 -0.0013 -0.0023 H36 -0.0002 -0.0002 0.0002 -0.0059 -0.0013 0.0023 H37 0.0001 0.0002 0.0002 0.0041 0.0019 0.0015 H38 -0.0003 0.0002 -0.0002 -0.0041 0.0019 -0.0015 H39 -0.0001 -0.0002 -0.0002 -0.0041 -0.0019 -0.0015 H40 0.0003 -0.0002 0.0002 0.0041 -0.0019 0.0015 H41 0.0001 0.0000 -0.0005 0.0024 0.0000 -0.0052 H42 -0.0001 0.0000 0.0005 -0.0024 -0.0000 0.0052 H43 -0.0003 0.0000 0.0000 -0.0062 -0.0000 0.0004 H44 0.0003 0.0000 -0.0000 0.0062 0.0000 -0.0004 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.033 6.015 0.215 8.264 K2 2.033 6.015 0.215 8.264 K3 2.056 6.060 0.275 8.390 K4 2.056 6.060 0.275 8.390 K5 2.040 6.040 0.252 8.331 K6 2.040 6.039 0.252 8.331 K7 2.040 6.040 0.252 8.331 K8 2.040 6.039 0.252 8.331 Mg1 0.257 0.399 0.269 0.925 Mg2 0.249 0.382 0.256 0.887 Mg3 0.264 0.407 0.269 0.939 Mg4 0.264 0.407 0.269 0.939 Mg5 0.256 0.387 0.255 0.898 Mg6 0.256 0.387 0.255 0.898 Mg7 0.256 0.387 0.255 0.898 Mg8 0.256 0.387 0.255 0.898 S1 1.048 1.903 0.824 3.775 S2 1.048 1.903 0.824 3.775 S3 1.048 1.903 0.824 3.775 S4 1.048 1.903 0.824 3.775 S5 1.050 1.901 0.819 3.770 S6 1.050 1.901 0.819 3.770 S7 1.050 1.901 0.819 3.770 S8 1.050 1.901 0.819 3.770 Cl1 1.318 2.857 0.004 4.179 Cl2 1.318 2.857 0.004 4.179 Cl3 1.318 2.846 0.002 4.167 Cl4 1.318 2.846 0.002 4.167 Cl5 1.317 2.859 0.003 4.179 Cl6 1.317 2.859 0.003 4.179 Cl7 1.317 2.859 0.003 4.179 Cl8 1.317 2.859 0.003 4.179 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 2.923 0.016 4.202 O6 1.263 2.923 0.016 4.202 O7 1.263 2.923 0.016 4.202 O8 1.263 2.923 0.016 4.202 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 2.925 0.014 4.197 O14 1.258 2.925 0.014 4.197 O15 1.258 2.925 0.014 4.197 O16 1.258 2.925 0.014 4.197 O17 1.257 2.921 0.013 4.192 O18 1.257 2.921 0.013 4.192 O19 1.257 2.921 0.013 4.192 O20 1.257 2.921 0.013 4.192 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 1.260 2.925 0.015 4.199 O26 1.260 2.925 0.015 4.199 O27 1.260 2.925 0.015 4.199 O28 1.260 2.925 0.015 4.199 O29 1.270 2.900 0.017 4.187 O30 1.270 2.900 0.017 4.187 O31 1.270 2.900 0.017 4.187 O32 1.270 2.900 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 4.242 O36 1.231 3.000 0.012 4.242 O37 1.238 2.976 0.012 4.225 O38 1.238 2.976 0.012 4.225 O39 1.238 2.976 0.012 4.225 O40 1.238 2.976 0.012 4.225 O41 1.242 2.969 0.013 4.225 O42 1.242 2.969 0.013 4.225 O43 1.242 2.969 0.013 4.225 O44 1.242 2.969 0.013 4.225 O45 1.239 2.976 0.013 4.228 O46 1.239 2.976 0.013 4.228 O47 1.239 2.976 0.013 4.228 O48 1.239 2.976 0.013 4.228 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 2.965 0.012 4.216 O54 1.239 2.965 0.012 4.216 H1 0.149 0.006 0.000 0.156 H2 0.149 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 0.149 0.006 0.000 0.156 H30 0.149 0.006 0.000 0.156 H31 0.149 0.006 0.000 0.156 H32 0.149 0.006 0.000 0.156 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 0.146 0.006 0.000 0.153 H38 0.146 0.006 0.000 0.153 H39 0.146 0.006 0.000 0.153 H40 0.146 0.006 0.000 0.153 H41 0.147 0.006 0.000 0.154 H42 0.147 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 4.952 eV. The valence band (#280) maximum is located near (-0.00 0.00 0.50), at -0.242 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.710 eV with respect to the Fermi level. The center of the gap is located at 2.233809 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Tue 21 February 2023 at 15:08:28 CST after 73137 s (20:18:57) Entire job completed on Tue 21 February 2023 at 15:08:28 CST after 73137 s (20:18:57) and running 1 tasks.