[Fri Mar 03 14:50:25 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-03 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 0.388 x 0.332 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 0.08 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: -689.760188 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.441798 eV Van der Waals: -12.318390 eV Initial VASP energy: -686.307650 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.452538 eV gained after 148 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.880094 -689.760188 eV = -33275.862 -66551.725 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.297271 19.971471 1.5 b 12.737192 0.044189 12.781381 0.3 c 9.491400 0.172298 9.663698 1.8 alpha 93.767046 1.379708 95.146754 1.5 beta 94.880000 1.713346 96.593346 1.8 gamma 39.437940 -0.815129 38.622812 -2.1 Volume 1505.438919 24.121256 1529.560175 1.6 Density: 2.123 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: -76.000 MPa = -760.000 bar XX YY ZZ YZ XZ XY Stress: 170.970 -15.345 71.433 -0.000 -105.705 -0.000 MPa = 1.710 -0.153 0.714 -0.000 -1.057 -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 0.6915 0.0000 0.4194 0.6958 0.0000 0.4228 K2 0.3085 0.0000 0.5806 0.3042 0.0000 0.5772 K3 0.1927 0.0000 0.9394 0.1890 0.0000 0.9236 K4 0.8073 0.0000 0.0606 0.8110 0.0000 0.0764 K5 0.8883 0.6127 0.8477 0.8897 0.6128 0.8421 K6 0.4991 0.6127 0.1523 0.4975 0.6128 0.1579 K7 0.1117 0.3873 0.1523 0.1103 0.3872 0.1579 K8 0.5009 0.3873 0.8477 0.5025 0.3872 0.8421 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 0.4970 0.2482 0.7515 0.5010 0.2487 Mg6 0.7514 0.4970 0.7518 0.7475 0.5010 0.7513 Mg7 0.2484 0.5030 0.7518 0.2485 0.4990 0.7513 Mg8 0.2486 0.5030 0.2482 0.2525 0.4990 0.2487 S1 0.7659 0.6625 0.5170 0.7682 0.6567 0.5180 S2 0.5716 0.6625 0.4830 0.5751 0.6567 0.4820 S3 0.2341 0.3375 0.4830 0.2318 0.3433 0.4820 S4 0.4284 0.3375 0.5170 0.4249 0.3433 0.5180 S5 0.7340 0.3350 0.9865 0.7310 0.3443 0.9900 S6 0.9310 0.3350 0.0135 0.9247 0.3443 0.0100 S7 0.2660 0.6650 0.0135 0.2690 0.6557 0.0100 S8 0.0690 0.6650 0.9865 0.0753 0.6557 0.9900 Cl1 0.2124 0.0000 0.2735 0.2108 0.0000 0.2670 Cl2 0.7876 0.0000 0.7265 0.7892 0.0000 0.7330 Cl3 0.1397 0.0000 0.6230 0.1390 0.0000 0.5975 Cl4 0.8603 0.0000 0.3770 0.8610 0.0000 0.4025 Cl5 0.7892 0.7796 0.1356 0.7967 0.7758 0.1347 Cl6 0.4312 0.7796 0.8644 0.4275 0.7758 0.8653 Cl7 0.2108 0.2204 0.8644 0.2033 0.2242 0.8653 Cl8 0.5688 0.2204 0.1356 0.5725 0.2242 0.1347 O1 0.8387 0.4653 0.9154 0.8279 0.4843 0.9185 O2 0.6959 0.4653 0.0846 0.6879 0.4843 0.0815 O3 0.1613 0.5347 0.0846 0.1721 0.5157 0.0815 O4 0.3041 0.5347 0.9154 0.3121 0.5157 0.9185 O5 0.8028 0.5369 0.4142 0.8130 0.5186 0.4232 O6 0.6603 0.5369 0.5858 0.6684 0.5186 0.5768 O7 0.1972 0.4631 0.5858 0.1870 0.4814 0.5768 O8 0.3397 0.4631 0.4142 0.3316 0.4814 0.4232 O9 0.7630 0.6243 0.6575 0.7574 0.6320 0.6562 O10 0.6127 0.6243 0.3425 0.6107 0.6320 0.3438 O11 0.2370 0.3757 0.3425 0.2426 0.3680 0.3438 O12 0.3873 0.3757 0.6575 0.3893 0.3680 0.6562 O13 0.6594 0.8282 0.4714 0.6608 0.8213 0.4559 O14 0.5124 0.8282 0.5286 0.5179 0.8213 0.5441 O15 0.3406 0.1718 0.5286 0.3392 0.1787 0.5441 O16 0.4876 0.1718 0.4714 0.4821 0.1787 0.4559 O17 0.9853 0.1727 0.9631 0.9764 0.1819 0.9484 O18 0.8420 0.1727 0.0369 0.8417 0.1819 0.0516 O19 0.0147 0.8273 0.0369 0.0236 0.8181 0.0516 O20 0.1580 0.8273 0.9631 0.1583 0.8181 0.9484 O21 0.8922 0.3686 0.1564 0.8917 0.3699 0.1522 O22 0.7392 0.3686 0.8436 0.7384 0.3699 0.8478 O23 0.1078 0.6314 0.8436 0.1083 0.6301 0.8478 O24 0.2608 0.6314 0.1564 0.2616 0.6301 0.1522 O25 0.8400 0.6652 0.5262 0.8384 0.6666 0.5327 O26 0.4948 0.6652 0.4738 0.4950 0.6666 0.4673 O27 0.1600 0.3348 0.4738 0.1616 0.3334 0.4673 O28 0.5052 0.3348 0.5262 0.5050 0.3334 0.5327 O29 0.0064 0.3332 0.0178 0.0034 0.3346 0.0143 O30 0.6604 0.3332 0.9822 0.6620 0.3346 0.9857 O31 0.9936 0.6668 0.9822 0.9966 0.6654 0.9857 O32 0.3396 0.6668 0.0178 0.3380 0.6654 0.0143 O33 0.0401 0.0000 0.2191 0.0511 0.0000 0.1985 O34 0.9599 0.0000 0.7809 0.9489 0.0000 0.8015 O35 0.5210 0.0000 0.7200 0.5366 0.0000 0.7054 O36 0.4790 0.0000 0.2800 0.4634 0.0000 0.2946 O37 0.0386 0.3478 0.6519 0.0437 0.3391 0.6404 O38 0.6135 0.3478 0.3481 0.6171 0.3391 0.3596 O39 0.9614 0.6522 0.3481 0.9563 0.6609 0.3596 O40 0.3865 0.6522 0.6519 0.3829 0.6609 0.6404 O41 0.6673 0.7169 0.1466 0.6716 0.7288 0.1801 O42 0.6157 0.7169 0.8534 0.5996 0.7288 0.8199 O43 0.3327 0.2831 0.8534 0.3284 0.2712 0.8199 O44 0.3843 0.2831 0.1466 0.4004 0.2712 0.1801 O45 0.8843 0.2710 0.6484 0.8910 0.2678 0.6769 O46 0.8447 0.2710 0.3516 0.8413 0.2678 0.3231 O47 0.1157 0.7290 0.3516 0.1090 0.7322 0.3231 O48 0.1553 0.7290 0.6484 0.1587 0.7322 0.6769 O49 0.0107 0.3720 0.3425 0.0096 0.3750 0.3364 O50 0.6174 0.3720 0.6575 0.6155 0.3750 0.6636 O51 0.9893 0.6280 0.6575 0.9904 0.6250 0.6636 O52 0.3826 0.6280 0.3425 0.3845 0.6250 0.3364 O53 0.6469 0.0000 0.8420 0.6559 0.0000 0.8460 O54 0.3531 0.0000 0.1580 0.3441 0.0000 0.1540 H1 0.0910 0.0000 0.2310 0.1006 0.0000 0.2140 H2 0.9090 0.0000 0.7690 0.8994 0.0000 0.7860 H3 0.0140 0.0000 0.3050 0.0360 0.0000 0.2905 H4 0.9860 0.0000 0.6950 0.9640 0.0000 0.7095 H5 0.5706 0.0000 0.7530 0.5843 0.0000 0.7505 H6 0.4294 0.0000 0.2470 0.4157 0.0000 0.2495 H7 0.5000 0.0000 0.8120 0.5097 0.0000 0.7830 H8 0.5000 0.0000 0.1880 0.4903 0.0000 0.2170 H9 0.0969 0.3000 0.7240 0.0970 0.3007 0.7188 H10 0.6031 0.3000 0.2760 0.6023 0.3007 0.2812 H11 0.9031 0.7000 0.2760 0.9030 0.6993 0.2812 H12 0.3969 0.7000 0.7240 0.3977 0.6993 0.7188 H13 0.0574 0.2498 0.6340 0.0645 0.2403 0.6134 H14 0.6928 0.2498 0.3660 0.6952 0.2403 0.3866 H15 0.9426 0.7502 0.3660 0.9355 0.7597 0.3866 H16 0.3072 0.7502 0.6340 0.3048 0.7597 0.6134 H17 0.7108 0.7300 0.1400 0.7166 0.7206 0.1319 H18 0.5592 0.7300 0.8600 0.5628 0.7206 0.8681 H19 0.2892 0.2700 0.8600 0.2834 0.2794 0.8681 H20 0.4408 0.2700 0.1400 0.4372 0.2794 0.1319 H21 0.6001 0.8078 0.1980 0.6603 0.7834 0.2697 H22 0.5921 0.8078 0.8020 0.5564 0.7834 0.7303 H23 0.3999 0.1922 0.8020 0.3397 0.2166 0.7303 H24 0.4079 0.1922 0.1980 0.4436 0.2166 0.2697 H25 0.9578 0.2136 0.6510 0.9295 0.2506 0.6053 H26 0.8286 0.2136 0.3490 0.8199 0.2506 0.3947 H27 0.0422 0.7864 0.3490 0.0705 0.7494 0.3947 H28 0.1714 0.7864 0.6510 0.1801 0.7494 0.6053 H29 0.8977 0.1878 0.6950 0.9409 0.2087 0.7615 H30 0.9145 0.1878 0.3050 0.8504 0.2087 0.2385 H31 0.1023 0.8122 0.3050 0.0591 0.7913 0.2385 H32 0.0855 0.8122 0.6950 0.1496 0.7913 0.7615 H33 0.0752 0.2508 0.3270 0.0752 0.2521 0.3262 H34 0.6740 0.2508 0.6730 0.6727 0.2521 0.6738 H35 0.9248 0.7492 0.6730 0.9248 0.7479 0.6738 H36 0.3260 0.7492 0.3270 0.3273 0.7479 0.3262 H37 0.9478 0.4100 0.2930 0.9516 0.4013 0.2870 H38 0.6422 0.4100 0.7070 0.6470 0.4013 0.7130 H39 0.0522 0.5900 0.7070 0.0484 0.5987 0.7130 H40 0.3578 0.5900 0.2930 0.3530 0.5987 0.2870 H41 0.6921 0.0000 0.8010 0.7020 0.0000 0.8175 H42 0.3079 0.0000 0.1990 0.2980 0.0000 0.1825 H43 0.6490 0.0000 0.9473 0.6595 0.0000 0.9481 H44 0.3510 0.0000 0.0527 0.3405 0.0000 0.0519 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0009 0.0000 -0.0009 -0.0161 0.0000 -0.0084 K2 0.0009 0.0000 0.0009 0.0161 0.0000 0.0084 K3 0.0002 0.0000 0.0030 0.0020 0.0000 0.0280 K4 -0.0002 0.0000 -0.0030 -0.0020 0.0000 -0.0280 K5 -0.0012 0.0020 -0.0026 -0.0023 0.0158 -0.0244 K6 -0.0008 0.0020 0.0026 0.0023 0.0158 0.0244 K7 0.0012 -0.0020 0.0026 0.0023 -0.0158 0.0244 K8 0.0008 -0.0020 -0.0026 -0.0023 -0.0158 -0.0244 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 -0.0011 0.0004 -0.0003 -0.0178 0.0032 -0.0028 Mg6 0.0007 0.0004 0.0003 0.0178 0.0032 0.0028 Mg7 0.0011 -0.0004 0.0003 0.0178 -0.0032 0.0028 Mg8 -0.0007 -0.0004 -0.0003 -0.0178 -0.0032 -0.0028 S1 -0.0001 -0.0022 0.0017 -0.0251 -0.0177 0.0165 S2 0.0023 -0.0022 -0.0017 0.0251 -0.0177 -0.0165 S3 0.0001 0.0022 -0.0017 0.0251 0.0177 -0.0165 S4 -0.0023 0.0022 0.0017 -0.0251 0.0177 0.0165 S5 -0.0002 -0.0013 0.0008 -0.0181 -0.0105 0.0072 S6 0.0015 -0.0013 -0.0008 0.0181 -0.0105 -0.0072 S7 0.0002 0.0013 -0.0008 0.0181 0.0105 -0.0072 S8 -0.0015 0.0013 0.0008 -0.0181 0.0105 0.0072 Cl1 -0.0010 0.0000 -0.0007 -0.0184 0.0000 -0.0071 Cl2 0.0010 0.0000 0.0007 0.0184 0.0000 0.0071 Cl3 0.0002 0.0000 0.0007 0.0029 0.0000 0.0069 Cl4 -0.0002 0.0000 -0.0007 -0.0029 0.0000 -0.0069 Cl5 0.0002 -0.0009 -0.0003 -0.0041 -0.0069 -0.0029 Cl6 0.0006 -0.0009 0.0003 0.0041 -0.0069 0.0029 Cl7 -0.0002 0.0009 0.0003 0.0041 0.0069 0.0029 Cl8 -0.0006 0.0009 -0.0003 -0.0041 0.0069 -0.0029 O1 -0.0001 0.0004 -0.0002 0.0019 0.0034 -0.0021 O2 -0.0003 0.0004 0.0002 -0.0019 0.0034 0.0021 O3 0.0001 -0.0004 0.0002 -0.0019 -0.0034 0.0021 O4 0.0003 -0.0004 -0.0002 0.0019 -0.0034 -0.0021 O5 0.0023 -0.0039 -0.0018 0.0082 -0.0316 -0.0172 O6 0.0016 -0.0039 0.0018 -0.0082 -0.0316 0.0172 O7 -0.0023 0.0039 0.0018 -0.0082 0.0316 0.0172 O8 -0.0016 0.0039 -0.0018 0.0082 0.0316 -0.0172 O9 -0.0002 0.0019 -0.0001 0.0145 0.0152 -0.0007 O10 -0.0017 0.0019 0.0001 -0.0145 0.0152 0.0007 O11 0.0002 -0.0019 0.0001 -0.0145 -0.0152 0.0007 O12 0.0017 -0.0019 -0.0001 0.0145 -0.0152 -0.0007 O13 -0.0064 0.0077 -0.0007 -0.0489 0.0625 -0.0062 maximum gradient = 0.0796 O14 -0.0013 0.0077 0.0007 0.0489 0.0625 0.0062 O15 0.0064 -0.0077 0.0007 0.0489 -0.0625 0.0062 O16 0.0013 -0.0077 -0.0007 -0.0489 -0.0625 -0.0062 O17 0.0009 -0.0009 0.0034 0.0062 -0.0075 0.0317 O18 0.0000 -0.0009 -0.0034 -0.0062 -0.0075 -0.0317 O19 -0.0009 0.0009 -0.0034 -0.0062 0.0075 -0.0317 O20 -0.0000 0.0009 0.0034 0.0062 0.0075 0.0317 O21 0.0032 -0.0021 0.0008 0.0421 -0.0168 0.0072 O22 -0.0011 -0.0021 -0.0008 -0.0421 -0.0168 -0.0072 O23 -0.0032 0.0021 -0.0008 -0.0421 0.0168 -0.0072 O24 0.0011 0.0021 0.0008 0.0421 0.0168 0.0072 O25 0.0030 -0.0039 -0.0003 0.0208 -0.0317 -0.0029 O26 0.0009 -0.0039 0.0003 -0.0208 -0.0317 0.0029 O27 -0.0030 0.0039 0.0003 -0.0208 0.0317 0.0029 O28 -0.0009 0.0039 -0.0003 0.0208 0.0317 -0.0029 O29 -0.0026 0.0017 0.0032 -0.0359 0.0140 0.0304 O30 0.0008 0.0017 -0.0032 0.0359 0.0140 -0.0304 O31 0.0026 -0.0017 -0.0032 0.0359 -0.0140 -0.0304 O32 -0.0008 -0.0017 0.0032 -0.0359 -0.0140 0.0304 O33 -0.0012 0.0000 0.0014 -0.0256 0.0000 0.0133 O34 0.0012 0.0000 -0.0014 0.0256 0.0000 -0.0133 O35 -0.0019 0.0000 -0.0057 -0.0325 0.0000 -0.0539 O36 0.0019 0.0000 0.0057 0.0325 0.0000 0.0539 O37 -0.0016 0.0019 -0.0025 -0.0109 0.0154 -0.0238 O38 -0.0003 0.0019 0.0025 0.0109 0.0154 0.0238 O39 0.0016 -0.0019 0.0025 0.0109 -0.0154 0.0238 O40 0.0003 -0.0019 -0.0025 -0.0109 -0.0154 -0.0238 O41 -0.0004 -0.0006 -0.0018 -0.0131 -0.0051 -0.0169 O42 0.0011 -0.0006 0.0018 0.0131 -0.0051 0.0169 O43 0.0004 0.0006 0.0018 0.0131 0.0051 0.0169 O44 -0.0011 0.0006 -0.0018 -0.0131 0.0051 -0.0169 O45 -0.0030 0.0028 -0.0034 -0.0288 0.0223 -0.0323 O46 0.0002 0.0028 0.0034 0.0288 0.0223 0.0323 O47 0.0030 -0.0028 0.0034 0.0288 -0.0223 0.0323 O48 -0.0002 -0.0028 -0.0034 -0.0288 -0.0223 -0.0323 O49 -0.0002 -0.0007 -0.0006 -0.0113 -0.0058 -0.0059 O50 0.0010 -0.0007 0.0006 0.0113 -0.0058 0.0059 O51 0.0002 0.0007 0.0006 0.0113 0.0058 0.0059 O52 -0.0010 0.0007 -0.0006 -0.0113 0.0058 -0.0059 O53 0.0011 0.0000 0.0018 0.0203 0.0000 0.0172 O54 -0.0011 0.0000 -0.0018 -0.0203 0.0000 -0.0172 H1 0.0005 0.0000 0.0020 0.0078 0.0000 0.0185 H2 -0.0005 0.0000 -0.0020 -0.0078 0.0000 -0.0185 H3 -0.0013 0.0000 0.0044 -0.0283 0.0000 0.0421 H4 0.0013 0.0000 -0.0044 0.0283 0.0000 -0.0421 H5 -0.0013 0.0000 -0.0028 -0.0229 0.0000 -0.0262 H6 0.0013 0.0000 0.0028 0.0229 0.0000 0.0262 H7 -0.0000 0.0000 0.0022 -0.0024 0.0000 0.0210 H8 0.0000 0.0000 -0.0022 0.0024 0.0000 -0.0210 H9 0.0009 -0.0013 0.0016 0.0040 -0.0107 0.0154 H10 0.0004 -0.0013 -0.0016 -0.0040 -0.0107 -0.0154 H11 -0.0009 0.0013 -0.0016 -0.0040 0.0107 -0.0154 H12 -0.0004 0.0013 0.0016 0.0040 0.0107 0.0154 H13 0.0009 -0.0011 0.0029 0.0035 -0.0091 0.0276 H14 0.0003 -0.0011 -0.0029 -0.0035 -0.0091 -0.0276 H15 -0.0009 0.0011 -0.0029 -0.0035 0.0091 -0.0276 H16 -0.0003 0.0011 0.0029 0.0035 0.0091 0.0276 H17 -0.0012 0.0028 0.0046 -0.0002 0.0223 0.0435 H18 -0.0016 0.0028 -0.0046 0.0002 0.0223 -0.0435 H19 0.0012 -0.0028 -0.0046 0.0002 -0.0223 -0.0435 H20 0.0016 -0.0028 0.0046 -0.0002 -0.0223 0.0435 H21 -0.0003 -0.0013 -0.0026 -0.0168 -0.0104 -0.0241 H22 0.0016 -0.0013 0.0026 0.0168 -0.0104 0.0241 H23 0.0003 0.0013 0.0026 0.0168 0.0104 0.0241 H24 -0.0016 0.0013 -0.0026 -0.0168 0.0104 -0.0241 H25 0.0019 0.0012 -0.0002 0.0492 0.0097 -0.0020 H26 -0.0031 0.0012 0.0002 -0.0492 0.0097 0.0020 H27 -0.0019 -0.0012 0.0002 -0.0492 -0.0097 0.0020 H28 0.0031 -0.0012 -0.0002 0.0492 -0.0097 -0.0020 H29 0.0006 0.0014 -0.0005 0.0261 0.0112 -0.0048 H30 -0.0020 0.0014 0.0005 -0.0261 0.0112 0.0048 H31 -0.0006 -0.0014 0.0005 -0.0261 -0.0112 0.0048 H32 0.0020 -0.0014 -0.0005 0.0261 -0.0112 -0.0048 H33 -0.0002 0.0006 0.0007 0.0020 0.0050 0.0062 H34 -0.0004 0.0006 -0.0007 -0.0020 0.0050 -0.0062 H35 0.0002 -0.0006 -0.0007 -0.0020 -0.0050 -0.0062 H36 0.0004 -0.0006 0.0007 0.0020 -0.0050 0.0062 H37 0.0004 0.0006 0.0006 0.0136 0.0050 0.0058 H38 -0.0010 0.0006 -0.0006 -0.0136 0.0050 -0.0058 H39 -0.0004 -0.0006 -0.0006 -0.0136 -0.0050 -0.0058 H40 0.0010 -0.0006 0.0006 0.0136 -0.0050 0.0058 H41 -0.0007 0.0000 -0.0035 -0.0109 0.0000 -0.0331 H42 0.0007 0.0000 0.0035 0.0109 0.0000 0.0331 H43 -0.0005 0.0000 0.0008 -0.0100 0.0000 0.0072 H44 0.0005 0.0000 -0.0008 0.0100 0.0000 -0.0072 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.031 6.010 0.208 8.250 K2 2.031 6.010 0.208 8.250 K3 2.052 6.050 0.262 8.364 K4 2.052 6.050 0.262 8.364 K5 2.037 6.032 0.241 8.311 K6 2.037 6.032 0.241 8.311 K7 2.037 6.032 0.241 8.311 K8 2.037 6.032 0.241 8.311 Mg1 0.254 0.392 0.262 0.908 Mg2 0.252 0.389 0.262 0.903 Mg3 0.263 0.404 0.267 0.934 Mg4 0.263 0.404 0.267 0.934 Mg5 0.253 0.383 0.251 0.887 Mg6 0.253 0.383 0.251 0.887 Mg7 0.253 0.383 0.251 0.887 Mg8 0.253 0.383 0.251 0.887 S1 1.048 1.903 0.825 3.776 S2 1.048 1.903 0.825 3.776 S3 1.048 1.903 0.825 3.776 S4 1.048 1.903 0.825 3.776 S5 1.049 1.899 0.818 3.766 S6 1.049 1.899 0.818 3.766 S7 1.049 1.899 0.818 3.766 S8 1.049 1.899 0.818 3.766 Cl1 1.318 2.856 0.004 4.178 Cl2 1.318 2.856 0.004 4.178 Cl3 1.318 2.845 0.002 4.166 Cl4 1.318 2.845 0.002 4.166 Cl5 1.317 2.857 0.003 4.177 Cl6 1.317 2.857 0.003 4.177 Cl7 1.317 2.857 0.003 4.177 Cl8 1.317 2.857 0.003 4.177 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 4.204 O6 1.263 2.925 0.016 4.204 O7 1.263 2.925 0.016 4.204 O8 1.263 2.925 0.016 4.204 O9 1.262 2.924 0.016 4.202 O10 1.262 2.924 0.016 4.202 O11 1.262 2.924 0.016 4.202 O12 1.262 2.924 0.016 4.202 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 4.192 O18 1.256 2.922 0.013 4.192 O19 1.256 2.922 0.013 4.192 O20 1.256 2.922 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 1.259 2.924 0.015 4.198 O26 1.259 2.924 0.015 4.198 O27 1.259 2.924 0.015 4.198 O28 1.259 2.924 0.015 4.198 O29 1.270 2.899 0.017 4.186 O30 1.270 2.899 0.017 4.186 O31 1.270 2.899 0.017 4.186 O32 1.270 2.899 0.017 4.186 O33 1.231 2.994 0.012 4.238 O34 1.231 2.994 0.012 4.238 O35 1.230 2.999 0.012 4.241 O36 1.230 2.999 0.012 4.241 O37 1.238 2.977 0.011 4.226 O38 1.238 2.977 0.011 4.226 O39 1.238 2.977 0.011 4.226 O40 1.238 2.977 0.011 4.226 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 1.238 2.976 0.013 4.227 O46 1.238 2.976 0.013 4.227 O47 1.238 2.976 0.013 4.227 O48 1.238 2.976 0.013 4.227 O49 1.233 2.991 0.012 4.235 O50 1.233 2.991 0.012 4.235 O51 1.233 2.991 0.012 4.235 O52 1.233 2.991 0.012 4.235 O53 1.239 2.966 0.013 4.217 O54 1.239 2.966 0.013 4.217 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 0.163 H8 0.156 0.006 0.000 0.163 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 0.154 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 0.149 0.006 0.000 0.155 H18 0.149 0.006 0.000 0.155 H19 0.149 0.006 0.000 0.155 H20 0.149 0.006 0.000 0.155 H21 0.150 0.006 0.000 0.156 H22 0.150 0.006 0.000 0.156 H23 0.150 0.006 0.000 0.156 H24 0.150 0.006 0.000 0.156 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 0.154 H30 0.148 0.006 0.000 0.154 H31 0.148 0.006 0.000 0.154 H32 0.148 0.006 0.000 0.154 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 4.933 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.339 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.594 eV with respect to the Fermi level. The center of the gap is located at 2.127665 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Mon 06 March 2023 at 21:44:27 CST after 284038 s (78:53:58) Entire job completed on Mon 06 March 2023 at 21:44:27 CST after 284038 s (78:53:58) and running 1 tasks.