[Tue Mar 07 08:34:07 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 'normal' precision and a user-defined planewave cutoff energy of 800.000 eV. The electronic iterations convergence is 1.00E-04 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 0.253 x 0.394 x 0.327 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 0.04 eV/Ang 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 800.00 eV VASP energy: -689.826819 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.535829 eV Van der Waals: -12.290990 eV Initial VASP energy: -689.783570 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.043249 eV gained after 34 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.913410 -689.826819 eV = -33279.077 -66558.154 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.971471 -0.032011 19.939460 -0.2 b 12.781381 0.009618 12.790999 0.1 c 9.663698 -0.014965 9.648733 -0.2 alpha 95.146754 -0.261441 94.885313 -0.3 beta 96.593346 -0.320639 96.272707 -0.3 gamma 38.622812 0.168473 38.791285 0.4 Volume 1529.560175 2.906850 1532.467025 0.2 Density: 2.119 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: -2.000 MPa = -20.000 bar XX YY ZZ YZ XZ XY Stress: 14.437 -2.654 -4.366 -0.000 27.760 -0.000 MPa = 144.370 -26.540 -43.660 -0.000 277.600 -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 0.6958 0.0000 0.4228 0.6949 0.0000 0.4209 K2 0.3042 0.0000 0.5772 0.3051 0.0000 0.5791 K3 0.1890 0.0000 0.9236 0.1898 0.0000 0.9278 K4 0.8110 0.0000 0.0764 0.8102 0.0000 0.0722 K5 0.8897 0.6128 0.8421 0.8881 0.6144 0.8414 K6 0.4975 0.6128 0.1579 0.4975 0.6144 0.1586 K7 0.1103 0.3872 0.1579 0.1119 0.3856 0.1586 K8 0.5025 0.3872 0.8421 0.5025 0.3856 0.8414 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 0.7515 0.5010 0.2487 0.7514 0.5007 0.2476 Mg6 0.7475 0.5010 0.7513 0.7479 0.5007 0.7524 Mg7 0.2485 0.4990 0.7513 0.2486 0.4993 0.7524 Mg8 0.2525 0.4990 0.2487 0.2521 0.4993 0.2476 S1 0.7682 0.6567 0.5180 0.7676 0.6572 0.5174 S2 0.5751 0.6567 0.4820 0.5752 0.6572 0.4826 S3 0.2318 0.3433 0.4820 0.2324 0.3428 0.4826 S4 0.4249 0.3433 0.5180 0.4248 0.3428 0.5174 S5 0.7310 0.3443 0.9900 0.7308 0.3437 0.9890 S6 0.9247 0.3443 0.0100 0.9255 0.3437 0.0110 S7 0.2690 0.6557 0.0100 0.2692 0.6563 0.0110 S8 0.0753 0.6557 0.9900 0.0745 0.6563 0.9890 Cl1 0.2108 0.0000 0.2670 0.2103 0.0000 0.2692 Cl2 0.7892 0.0000 0.7330 0.7897 0.0000 0.7308 Cl3 0.1390 0.0000 0.5975 0.1402 0.0000 0.6023 Cl4 0.8610 0.0000 0.4025 0.8598 0.0000 0.3977 Cl5 0.7967 0.7758 0.1347 0.7961 0.7760 0.1343 Cl6 0.4275 0.7758 0.8653 0.4279 0.7760 0.8657 Cl7 0.2033 0.2242 0.8653 0.2039 0.2240 0.8657 Cl8 0.5725 0.2242 0.1347 0.5721 0.2240 0.1343 O1 0.8279 0.4843 0.9185 0.8289 0.4824 0.9192 O2 0.6879 0.4843 0.0815 0.6887 0.4824 0.0808 O3 0.1721 0.5157 0.0815 0.1711 0.5176 0.0808 O4 0.3121 0.5157 0.9185 0.3113 0.5176 0.9192 O5 0.8130 0.5186 0.4232 0.8120 0.5194 0.4231 O6 0.6684 0.5186 0.5768 0.6686 0.5194 0.5769 O7 0.1870 0.4814 0.5768 0.1880 0.4806 0.5769 O8 0.3316 0.4814 0.4232 0.3314 0.4806 0.4231 O9 0.7574 0.6320 0.6562 0.7567 0.6333 0.6564 O10 0.6107 0.6320 0.3438 0.6100 0.6333 0.3436 O11 0.2426 0.3680 0.3438 0.2433 0.3667 0.3436 O12 0.3893 0.3680 0.6562 0.3900 0.3667 0.6564 O13 0.6608 0.8213 0.4559 0.6604 0.8214 0.4559 O14 0.5179 0.8213 0.5441 0.5182 0.8214 0.5441 O15 0.3392 0.1787 0.5441 0.3396 0.1786 0.5441 O16 0.4821 0.1787 0.4559 0.4818 0.1786 0.4559 O17 0.9764 0.1819 0.9484 0.9775 0.1813 0.9506 O18 0.8417 0.1819 0.0516 0.8412 0.1813 0.0494 O19 0.0236 0.8181 0.0516 0.0225 0.8187 0.0494 O20 0.1583 0.8181 0.9484 0.1588 0.8187 0.9506 O21 0.8917 0.3699 0.1522 0.8924 0.3695 0.1538 O22 0.7384 0.3699 0.8478 0.7381 0.3695 0.8462 O23 0.1083 0.6301 0.8478 0.1076 0.6305 0.8462 O24 0.2616 0.6301 0.1522 0.2619 0.6305 0.1538 O25 0.8384 0.6666 0.5327 0.8384 0.6659 0.5308 O26 0.4950 0.6666 0.4673 0.4957 0.6659 0.4692 O27 0.1616 0.3334 0.4673 0.1616 0.3341 0.4692 O28 0.5050 0.3334 0.5327 0.5043 0.3341 0.5308 O29 0.0034 0.3346 0.0143 0.0034 0.3356 0.0150 O30 0.6620 0.3346 0.9857 0.6610 0.3356 0.9850 O31 0.9966 0.6654 0.9857 0.9966 0.6644 0.9850 O32 0.3380 0.6654 0.0143 0.3390 0.6644 0.0150 O33 0.0511 0.0000 0.1985 0.0490 0.0000 0.2015 O34 0.9489 0.0000 0.8015 0.9510 0.0000 0.7985 O35 0.5366 0.0000 0.7054 0.5358 0.0000 0.7055 O36 0.4634 0.0000 0.2946 0.4642 0.0000 0.2945 O37 0.0437 0.3391 0.6404 0.0433 0.3398 0.6417 O38 0.6171 0.3391 0.3596 0.6169 0.3398 0.3583 O39 0.9563 0.6609 0.3596 0.9567 0.6602 0.3583 O40 0.3829 0.6609 0.6404 0.3831 0.6602 0.6417 O41 0.6716 0.7288 0.1801 0.6711 0.7283 0.1792 O42 0.5996 0.7288 0.8199 0.6007 0.7283 0.8208 O43 0.3284 0.2712 0.8199 0.3289 0.2717 0.8208 O44 0.4004 0.2712 0.1801 0.3993 0.2717 0.1792 O45 0.8910 0.2678 0.6769 0.8910 0.2709 0.6760 O46 0.8413 0.2678 0.3231 0.8381 0.2709 0.3240 O47 0.1090 0.7322 0.3231 0.1090 0.7291 0.3240 O48 0.1587 0.7322 0.6769 0.1619 0.7291 0.6760 O49 0.0096 0.3750 0.3364 0.0099 0.3748 0.3369 O50 0.6155 0.3750 0.6636 0.6153 0.3748 0.6631 O51 0.9904 0.6250 0.6636 0.9901 0.6252 0.6631 O52 0.3845 0.6250 0.3364 0.3847 0.6252 0.3369 O53 0.6559 0.0000 0.8460 0.6555 0.0000 0.8442 O54 0.3441 0.0000 0.1540 0.3445 0.0000 0.1558 H1 0.1006 0.0000 0.2140 0.0986 0.0000 0.2176 H2 0.8994 0.0000 0.7860 0.9014 0.0000 0.7824 H3 0.0360 0.0000 0.2905 0.0333 0.0000 0.2933 H4 0.9640 0.0000 0.7095 0.9667 0.0000 0.7067 H5 0.5843 0.0000 0.7505 0.5836 0.0000 0.7495 H6 0.4157 0.0000 0.2495 0.4164 0.0000 0.2505 H7 0.5097 0.0000 0.7830 0.5093 0.0000 0.7841 H8 0.4903 0.0000 0.2170 0.4907 0.0000 0.2159 H9 0.0970 0.3007 0.7188 0.0964 0.3021 0.7196 H10 0.6023 0.3007 0.2812 0.6015 0.3021 0.2804 H11 0.9030 0.6993 0.2812 0.9036 0.6979 0.2804 H12 0.3977 0.6993 0.7188 0.3985 0.6979 0.7196 H13 0.0645 0.2403 0.6134 0.0650 0.2401 0.6159 H14 0.6952 0.2403 0.3866 0.6949 0.2401 0.3841 H15 0.9355 0.7597 0.3866 0.9350 0.7599 0.3841 H16 0.3048 0.7597 0.6134 0.3051 0.7599 0.6159 H17 0.7166 0.7206 0.1319 0.7165 0.7224 0.1354 H18 0.5628 0.7206 0.8681 0.5611 0.7224 0.8646 H19 0.2834 0.2794 0.8681 0.2835 0.2776 0.8646 H20 0.4372 0.2794 0.1319 0.4389 0.2776 0.1354 H21 0.6603 0.7834 0.2697 0.6574 0.7831 0.2697 H22 0.5564 0.7834 0.7303 0.5596 0.7831 0.7303 H23 0.3397 0.2166 0.7303 0.3426 0.2169 0.7303 H24 0.4436 0.2166 0.2697 0.4404 0.2169 0.2697 H25 0.9295 0.2506 0.6053 0.9288 0.2567 0.6049 H26 0.8199 0.2506 0.3947 0.8145 0.2567 0.3951 H27 0.0705 0.7494 0.3947 0.0712 0.7433 0.3951 H28 0.1801 0.7494 0.6053 0.1855 0.7433 0.6049 H29 0.9409 0.2087 0.7615 0.9415 0.2099 0.7594 H30 0.8504 0.2087 0.2385 0.8486 0.2099 0.2406 H31 0.0591 0.7913 0.2385 0.0585 0.7901 0.2406 H32 0.1496 0.7913 0.7615 0.1514 0.7901 0.7594 H33 0.0752 0.2521 0.3262 0.0749 0.2523 0.3278 H34 0.6727 0.2521 0.6738 0.6728 0.2523 0.6722 H35 0.9248 0.7479 0.6738 0.9251 0.7477 0.6722 H36 0.3273 0.7479 0.3262 0.3272 0.7477 0.3278 H37 0.9516 0.4013 0.2870 0.9519 0.4017 0.2868 H38 0.6470 0.4013 0.7130 0.6464 0.4017 0.7132 H39 0.0484 0.5987 0.7130 0.0481 0.5983 0.7132 H40 0.3530 0.5987 0.2870 0.3536 0.5983 0.2868 H41 0.7020 0.0000 0.8175 0.7017 0.0000 0.8146 H42 0.2980 0.0000 0.1825 0.2983 0.0000 0.1854 H43 0.6595 0.0000 0.9481 0.6590 0.0000 0.9464 H44 0.3405 0.0000 0.0519 0.3410 0.0000 0.0536 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0002 0.0000 -0.0001 -0.0049 -0.0000 -0.0007 K2 0.0002 0.0000 0.0001 0.0049 -0.0000 0.0007 K3 0.0005 0.0000 0.0013 0.0084 -0.0000 0.0126 K4 -0.0005 0.0000 -0.0013 -0.0084 -0.0000 -0.0126 K5 0.0000 0.0005 -0.0008 0.0062 0.0037 -0.0080 K6 -0.0005 0.0005 0.0008 -0.0062 0.0037 0.0080 K7 -0.0000 -0.0005 0.0008 -0.0062 -0.0037 0.0080 K8 0.0005 -0.0005 -0.0008 0.0062 -0.0037 -0.0080 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 -0.0004 0.0005 0.0006 -0.0028 0.0039 0.0053 Mg6 -0.0001 0.0005 -0.0006 0.0028 0.0039 -0.0053 Mg7 0.0004 -0.0005 -0.0006 0.0028 -0.0039 -0.0053 Mg8 0.0001 -0.0005 0.0006 -0.0028 -0.0039 0.0053 S1 0.0005 -0.0011 0.0005 -0.0006 -0.0088 0.0051 S2 0.0006 -0.0011 -0.0005 0.0006 -0.0088 -0.0051 S3 -0.0005 0.0011 -0.0005 0.0006 0.0088 -0.0051 S4 -0.0006 0.0011 0.0005 -0.0006 0.0088 0.0051 S5 -0.0002 0.0007 -0.0027 0.0058 0.0054 -0.0260 S6 -0.0005 0.0007 0.0027 -0.0058 0.0054 0.0260 S7 0.0002 -0.0007 0.0027 -0.0058 -0.0054 0.0260 S8 0.0005 -0.0007 -0.0027 0.0058 -0.0054 -0.0260 Cl1 -0.0005 0.0000 0.0007 -0.0113 -0.0000 0.0073 Cl2 0.0005 0.0000 -0.0007 0.0113 -0.0000 -0.0073 Cl3 0.0004 0.0000 0.0011 0.0076 -0.0000 0.0109 Cl4 -0.0004 0.0000 -0.0011 -0.0076 -0.0000 -0.0109 Cl5 -0.0002 -0.0002 0.0012 -0.0078 -0.0014 0.0121 Cl6 0.0004 -0.0002 -0.0012 0.0078 -0.0014 -0.0121 Cl7 0.0002 0.0002 -0.0012 0.0078 0.0014 -0.0121 Cl8 -0.0004 0.0002 0.0012 -0.0078 0.0014 0.0121 O1 0.0016 -0.0030 0.0014 -0.0005 -0.0242 0.0136 O2 0.0015 -0.0030 -0.0014 0.0005 -0.0242 -0.0136 O3 -0.0016 0.0030 -0.0014 0.0005 0.0242 -0.0136 O4 -0.0015 0.0030 0.0014 -0.0005 0.0242 0.0136 O5 -0.0011 0.0005 -0.0006 -0.0172 0.0038 -0.0053 O6 0.0007 0.0005 0.0006 0.0172 0.0038 0.0053 O7 0.0011 -0.0005 0.0006 0.0172 -0.0038 0.0053 O8 -0.0007 -0.0005 -0.0006 -0.0172 -0.0038 -0.0053 O9 -0.0002 -0.0010 0.0012 -0.0160 -0.0082 0.0114 O10 0.0013 -0.0010 -0.0012 0.0160 -0.0082 -0.0114 O11 0.0002 0.0010 -0.0012 0.0160 0.0082 -0.0114 O12 -0.0013 0.0010 0.0012 -0.0160 0.0082 0.0114 O13 0.0007 -0.0010 -0.0012 0.0049 -0.0081 -0.0114 O14 0.0003 -0.0010 0.0012 -0.0049 -0.0081 0.0114 O15 -0.0007 0.0010 0.0012 -0.0049 0.0081 0.0114 O16 -0.0003 0.0010 -0.0012 0.0049 0.0081 -0.0114 O17 -0.0004 0.0015 -0.0000 0.0066 0.0124 -0.0001 O18 -0.0011 0.0015 0.0000 -0.0066 0.0124 0.0001 O19 0.0004 -0.0015 0.0000 -0.0066 -0.0124 0.0001 O20 0.0011 -0.0015 -0.0000 0.0066 -0.0124 -0.0001 O21 -0.0005 -0.0001 -0.0008 -0.0105 -0.0006 -0.0077 O22 0.0006 -0.0001 0.0008 0.0105 -0.0006 0.0077 O23 0.0005 0.0001 0.0008 0.0105 0.0006 0.0077 O24 -0.0006 0.0001 -0.0008 -0.0105 0.0006 -0.0077 O25 -0.0003 0.0022 -0.0004 0.0173 0.0175 -0.0043 O26 -0.0019 0.0022 0.0004 -0.0173 0.0175 0.0043 O27 0.0003 -0.0022 0.0004 -0.0173 -0.0175 0.0043 O28 0.0019 -0.0022 -0.0004 0.0173 -0.0175 -0.0043 O29 0.0004 -0.0011 -0.0014 -0.0010 -0.0090 -0.0138 O30 0.0007 -0.0011 0.0014 0.0010 -0.0090 0.0138 O31 -0.0004 0.0011 0.0014 0.0010 0.0090 0.0138 O32 -0.0007 0.0011 -0.0014 -0.0010 0.0090 -0.0138 O33 -0.0007 0.0000 -0.0004 -0.0129 -0.0000 -0.0033 O34 0.0007 0.0000 0.0004 0.0129 -0.0000 0.0033 O35 -0.0011 0.0000 -0.0018 -0.0206 -0.0000 -0.0173 O36 0.0011 0.0000 0.0018 0.0206 -0.0000 0.0173 O37 0.0003 0.0004 0.0004 0.0097 0.0030 0.0032 O38 -0.0007 0.0004 -0.0004 -0.0097 0.0030 -0.0032 O39 -0.0003 -0.0004 -0.0004 -0.0097 -0.0030 -0.0032 O40 0.0007 -0.0004 0.0004 0.0097 -0.0030 0.0032 O41 0.0008 -0.0001 0.0013 0.0141 -0.0011 0.0118 O42 -0.0007 -0.0001 -0.0013 -0.0141 -0.0011 -0.0118 O43 -0.0008 0.0001 -0.0013 -0.0141 0.0011 -0.0118 O44 0.0007 0.0001 0.0013 0.0141 0.0011 0.0118 O45 -0.0007 -0.0002 -0.0021 -0.0140 -0.0014 -0.0199 O46 0.0009 -0.0002 0.0021 0.0140 -0.0014 0.0199 O47 0.0007 0.0002 0.0021 0.0140 0.0014 0.0199 O48 -0.0009 0.0002 -0.0021 -0.0140 0.0014 -0.0199 O49 -0.0000 -0.0004 0.0000 -0.0046 -0.0035 0.0002 O50 0.0005 -0.0004 -0.0000 0.0046 -0.0035 -0.0002 O51 0.0000 0.0004 -0.0000 0.0046 0.0035 -0.0002 O52 -0.0005 0.0004 0.0000 -0.0046 0.0035 0.0002 O53 0.0001 0.0000 -0.0006 0.0020 -0.0000 -0.0059 O54 -0.0001 0.0000 0.0006 -0.0020 -0.0000 0.0059 H1 -0.0006 0.0000 0.0020 -0.0140 -0.0000 0.0191 H2 0.0006 0.0000 -0.0020 0.0140 -0.0000 -0.0191 H3 -0.0007 0.0000 -0.0003 -0.0136 -0.0000 -0.0031 H4 0.0007 0.0000 0.0003 0.0136 -0.0000 0.0031 H5 0.0005 0.0000 -0.0014 0.0105 -0.0000 -0.0132 H6 -0.0005 0.0000 0.0014 -0.0105 -0.0000 0.0132 H7 -0.0001 0.0000 0.0012 -0.0035 -0.0000 0.0120 H8 0.0001 0.0000 -0.0012 0.0035 -0.0000 -0.0120 H9 -0.0000 0.0010 0.0017 0.0079 0.0077 0.0163 H10 -0.0010 0.0010 -0.0017 -0.0079 0.0077 -0.0163 H11 0.0000 -0.0010 -0.0017 -0.0079 -0.0077 -0.0163 H12 0.0010 -0.0010 0.0017 0.0079 -0.0077 0.0163 H13 -0.0004 0.0002 0.0005 -0.0061 0.0012 0.0047 H14 0.0002 0.0002 -0.0005 0.0061 0.0012 -0.0047 H15 0.0004 -0.0002 -0.0005 0.0061 -0.0012 -0.0047 H16 -0.0002 -0.0002 0.0005 -0.0061 -0.0012 0.0047 H17 -0.0001 0.0001 -0.0006 0.0003 0.0006 -0.0058 H18 -0.0000 0.0001 0.0006 -0.0003 0.0006 0.0058 H19 0.0001 -0.0001 0.0006 -0.0003 -0.0006 0.0058 H20 0.0000 -0.0001 -0.0006 0.0003 -0.0006 -0.0058 H21 -0.0008 0.0005 0.0004 -0.0117 0.0040 0.0040 H22 0.0003 0.0005 -0.0004 0.0117 0.0040 -0.0040 H23 0.0008 -0.0005 -0.0004 0.0117 -0.0040 -0.0040 H24 -0.0003 -0.0005 0.0004 -0.0117 -0.0040 0.0040 H25 -0.0004 0.0023 -0.0014 0.0168 0.0185 -0.0139 H26 -0.0019 0.0023 0.0014 -0.0168 0.0185 0.0139 H27 0.0004 -0.0023 0.0014 -0.0168 -0.0185 0.0139 H28 0.0019 -0.0023 -0.0014 0.0168 -0.0185 -0.0139 H29 0.0010 0.0008 0.0012 0.0274 0.0062 0.0111 H30 -0.0018 0.0008 -0.0012 -0.0274 0.0062 -0.0111 H31 -0.0010 -0.0008 -0.0012 -0.0274 -0.0062 -0.0111 H32 0.0018 -0.0008 0.0012 0.0274 -0.0062 0.0111 H33 -0.0003 0.0006 -0.0002 0.0000 0.0050 -0.0015 H34 -0.0003 0.0006 0.0002 -0.0000 0.0050 0.0015 H35 0.0003 -0.0006 0.0002 -0.0000 -0.0050 0.0015 H36 0.0003 -0.0006 -0.0002 0.0000 -0.0050 -0.0015 H37 0.0011 -0.0010 0.0008 0.0112 -0.0080 0.0078 H38 -0.0001 -0.0010 -0.0008 -0.0112 -0.0080 -0.0078 H39 -0.0011 0.0010 -0.0008 -0.0112 0.0080 -0.0078 H40 0.0001 0.0010 0.0008 0.0112 0.0080 0.0078 H41 -0.0006 0.0000 0.0014 -0.0132 -0.0000 0.0136 H42 0.0006 0.0000 -0.0014 0.0132 -0.0000 -0.0136 H43 0.0013 0.0000 -0.0019 0.0274 -0.0000 -0.0191 maximum gradient = 0.0334 H44 -0.0013 0.0000 0.0019 -0.0274 -0.0000 0.0191 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.031 6.010 0.208 8.249 K2 2.031 6.010 0.208 8.249 K3 2.052 6.051 0.263 8.367 K4 2.052 6.051 0.263 8.367 K5 2.037 6.033 0.242 8.312 K6 2.037 6.033 0.242 8.312 K7 2.037 6.033 0.242 8.312 K8 2.037 6.033 0.242 8.312 Mg1 0.255 0.396 0.266 0.917 Mg2 0.249 0.382 0.256 0.887 Mg3 0.262 0.403 0.266 0.932 Mg4 0.262 0.403 0.266 0.932 Mg5 0.254 0.383 0.252 0.888 Mg6 0.254 0.383 0.252 0.888 Mg7 0.254 0.383 0.252 0.888 Mg8 0.254 0.383 0.252 0.888 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 1.049 1.900 0.818 3.767 S6 1.049 1.900 0.818 3.767 S7 1.049 1.900 0.818 3.767 S8 1.049 1.900 0.818 3.767 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 2.857 0.003 4.178 Cl7 1.317 2.858 0.003 4.178 Cl8 1.317 2.857 0.003 4.178 O1 1.261 2.928 0.015 4.204 O2 1.261 2.928 0.015 4.204 O3 1.261 2.928 0.015 4.204 O4 1.261 2.928 0.015 4.204 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 1.262 2.924 0.016 4.203 O10 1.262 2.924 0.016 4.203 O11 1.262 2.924 0.016 4.203 O12 1.262 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 1.256 2.922 0.013 4.191 O18 1.256 2.922 0.013 4.191 O19 1.256 2.922 0.013 4.191 O20 1.256 2.922 0.013 4.191 O21 1.260 2.920 0.015 4.195 O22 1.260 2.920 0.015 4.195 O23 1.260 2.920 0.015 4.195 O24 1.260 2.920 0.015 4.195 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 4.242 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 2.968 0.013 4.224 O42 1.242 2.968 0.013 4.224 O43 1.242 2.968 0.013 4.224 O44 1.242 2.968 0.013 4.224 O45 1.238 2.976 0.013 4.228 O46 1.238 2.976 0.013 4.228 O47 1.238 2.976 0.013 4.228 O48 1.238 2.976 0.013 4.228 O49 1.232 2.991 0.012 4.235 O50 1.232 2.991 0.012 4.235 O51 1.232 2.991 0.012 4.235 O52 1.232 2.991 0.012 4.235 O53 1.238 2.965 0.012 4.216 O54 1.238 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 0.141 0.006 0.000 0.148 H6 0.141 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 0.150 H10 0.143 0.006 0.000 0.150 H11 0.143 0.006 0.000 0.150 H12 0.143 0.006 0.000 0.150 H13 0.147 0.006 0.000 0.154 H14 0.147 0.006 0.000 0.154 H15 0.147 0.006 0.000 0.154 H16 0.147 0.006 0.000 0.154 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 0.155 H30 0.149 0.006 0.000 0.155 H31 0.149 0.006 0.000 0.155 H32 0.149 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 0.147 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 4.931 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.222 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.709 eV with respect to the Fermi level. The center of the gap is located at 2.243320 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 08 March 2023 at 05:09:58 CST after 74146 s (20:35:46) Entire job completed on Wed 08 March 2023 at 05:09:58 CST after 74146 s (20:35:46) and running 1 tasks.