[Sat Mar 11 16:07:24 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. 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 450.000 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 450.00 eV VASP energy: -676.303535 eV for K8Mg8S8Cl8O54H44 cell Initial VASP energy: -673.564440 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -2.739095 eV gained after 98 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.151767 -676.303535 eV = -32626.678 -65253.356 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.057214 19.731414 0.3 b 12.737192 0.094317 12.831509 0.7 c 9.491400 0.114169 9.605569 1.2 alpha 93.767046 0.518095 94.285141 0.6 beta 94.880000 0.696937 95.576937 0.7 gamma 39.437940 0.309923 39.747863 0.8 Volume 1505.438919 42.230220 1547.669139 2.8 Density: 2.098 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: -33.595 MPa = -335.947 bar XX YY ZZ YZ XZ XY Stress: -75.189 57.098 118.875 -0.000 59.151 -0.000 MPa = -0.752 0.571 1.189 -0.000 0.592 -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 0.6916 0.0000 0.4197 K2 0.3085 0.0000 0.5806 0.3084 0.0000 0.5803 K3 0.1927 0.0000 0.9394 0.1909 0.0000 0.9300 K4 0.8073 0.0000 0.0606 0.8091 0.0000 0.0700 K5 0.8883 0.6127 0.8477 0.8868 0.6129 0.8485 K6 0.4991 0.6127 0.1523 0.5003 0.6129 0.1515 K7 0.1117 0.3873 0.1523 0.1132 0.3871 0.1515 K8 0.5009 0.3873 0.8477 0.4997 0.3871 0.8485 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 0.7520 0.4962 0.2490 Mg6 0.7514 0.4970 0.7518 0.7518 0.4962 0.7510 Mg7 0.2484 0.5030 0.7518 0.2480 0.5038 0.7510 Mg8 0.2486 0.5030 0.2482 0.2482 0.5038 0.2490 S1 0.7659 0.6625 0.5170 0.7661 0.6620 0.5189 S2 0.5716 0.6625 0.4830 0.5719 0.6620 0.4811 S3 0.2341 0.3375 0.4830 0.2339 0.3380 0.4811 S4 0.4284 0.3375 0.5170 0.4281 0.3380 0.5189 S5 0.7340 0.3350 0.9865 0.7337 0.3343 0.9833 S6 0.9310 0.3350 0.0135 0.9319 0.3343 0.0167 S7 0.2660 0.6650 0.0135 0.2663 0.6657 0.0167 S8 0.0690 0.6650 0.9865 0.0681 0.6657 0.9833 Cl1 0.2124 0.0000 0.2735 0.2129 0.0000 0.2735 Cl2 0.7876 0.0000 0.7265 0.7871 0.0000 0.7265 Cl3 0.1397 0.0000 0.6230 0.1344 0.0000 0.6073 Cl4 0.8603 0.0000 0.3770 0.8656 0.0000 0.3927 Cl5 0.7892 0.7796 0.1356 0.7871 0.7848 0.1346 Cl6 0.4312 0.7796 0.8644 0.4281 0.7848 0.8654 Cl7 0.2108 0.2204 0.8644 0.2129 0.2152 0.8654 Cl8 0.5688 0.2204 0.1356 0.5719 0.2152 0.1346 O1 0.8387 0.4653 0.9154 0.8399 0.4614 0.9183 O2 0.6959 0.4653 0.0846 0.6987 0.4614 0.0817 O3 0.1613 0.5347 0.0846 0.1601 0.5386 0.0817 O4 0.3041 0.5347 0.9154 0.3013 0.5386 0.9183 O5 0.8028 0.5369 0.4142 0.8038 0.5346 0.4199 O6 0.6603 0.5369 0.5858 0.6616 0.5346 0.5801 O7 0.1972 0.4631 0.5858 0.1962 0.4654 0.5801 O8 0.3397 0.4631 0.4142 0.3384 0.4654 0.4199 O9 0.7630 0.6243 0.6575 0.7615 0.6285 0.6601 O10 0.6127 0.6243 0.3425 0.6099 0.6285 0.3399 O11 0.2370 0.3757 0.3425 0.2385 0.3715 0.3399 O12 0.3873 0.3757 0.6575 0.3901 0.3715 0.6601 O13 0.6594 0.8282 0.4714 0.6593 0.8268 0.4691 O14 0.5124 0.8282 0.5286 0.5139 0.8268 0.5309 O15 0.3406 0.1718 0.5286 0.3407 0.1732 0.5309 O16 0.4876 0.1718 0.4714 0.4861 0.1732 0.4691 O17 0.9853 0.1727 0.9631 0.9860 0.1702 0.9715 O18 0.8420 0.1727 0.0369 0.8438 0.1702 0.0285 O19 0.0147 0.8273 0.0369 0.0140 0.8298 0.0285 O20 0.1580 0.8273 0.9631 0.1562 0.8298 0.9715 O21 0.8922 0.3686 0.1564 0.8941 0.3711 0.1605 O22 0.7392 0.3686 0.8436 0.7348 0.3711 0.8395 O23 0.1078 0.6314 0.8436 0.1059 0.6289 0.8395 O24 0.2608 0.6314 0.1564 0.2652 0.6289 0.1605 O25 0.8400 0.6652 0.5262 0.8394 0.6672 0.5282 O26 0.4948 0.6652 0.4738 0.4933 0.6672 0.4718 O27 0.1600 0.3348 0.4738 0.1606 0.3328 0.4718 O28 0.5052 0.3348 0.5262 0.5067 0.3328 0.5282 O29 0.0064 0.3332 0.0178 0.0091 0.3291 0.0175 O30 0.6604 0.3332 0.9822 0.6618 0.3291 0.9825 O31 0.9936 0.6668 0.9822 0.9909 0.6709 0.9825 O32 0.3396 0.6668 0.0178 0.3382 0.6709 0.0175 O33 0.0401 0.0000 0.2191 0.0517 0.0000 0.2365 O34 0.9599 0.0000 0.7809 0.9483 0.0000 0.7635 O35 0.5210 0.0000 0.7200 0.5277 0.0000 0.7168 O36 0.4790 0.0000 0.2800 0.4723 0.0000 0.2832 O37 0.0386 0.3478 0.6519 0.0404 0.3469 0.6531 O38 0.6135 0.3478 0.3481 0.6127 0.3469 0.3469 O39 0.9614 0.6522 0.3481 0.9596 0.6531 0.3469 O40 0.3865 0.6522 0.6519 0.3873 0.6531 0.6531 O41 0.6673 0.7169 0.1466 0.6694 0.7188 0.1699 O42 0.6157 0.7169 0.8534 0.6117 0.7188 0.8301 O43 0.3327 0.2831 0.8534 0.3306 0.2812 0.8301 O44 0.3843 0.2831 0.1466 0.3883 0.2812 0.1699 O45 0.8843 0.2710 0.6484 0.8845 0.2689 0.6683 O46 0.8447 0.2710 0.3516 0.8466 0.2689 0.3317 O47 0.1157 0.7290 0.3516 0.1155 0.7311 0.3317 O48 0.1553 0.7290 0.6484 0.1534 0.7311 0.6683 O49 0.0107 0.3720 0.3425 0.0128 0.3677 0.3432 O50 0.6174 0.3720 0.6575 0.6195 0.3677 0.6568 O51 0.9893 0.6280 0.6575 0.9872 0.6323 0.6568 O52 0.3826 0.6280 0.3425 0.3805 0.6323 0.3432 O53 0.6469 0.0000 0.8420 0.6498 0.0000 0.8403 O54 0.3531 0.0000 0.1580 0.3502 0.0000 0.1597 H1 0.0910 0.0000 0.2310 0.1013 0.0000 0.2260 H2 0.9090 0.0000 0.7690 0.8987 0.0000 0.7740 H3 0.0140 0.0000 0.3050 0.0514 0.0000 0.3385 H4 0.9860 0.0000 0.6950 0.9486 0.0000 0.6615 H5 0.5706 0.0000 0.7530 0.5772 0.0000 0.7566 H6 0.4294 0.0000 0.2470 0.4228 0.0000 0.2434 H7 0.5000 0.0000 0.8120 0.5031 0.0000 0.8000 H8 0.5000 0.0000 0.1880 0.4969 0.0000 0.2000 H9 0.0969 0.3000 0.7240 0.0972 0.3042 0.7268 H10 0.6031 0.3000 0.2760 0.5986 0.3042 0.2732 H11 0.9031 0.7000 0.2760 0.9028 0.6958 0.2732 H12 0.3969 0.7000 0.7240 0.4014 0.6958 0.7268 H13 0.0574 0.2498 0.6340 0.0566 0.2538 0.6276 H14 0.6928 0.2498 0.3660 0.6896 0.2538 0.3724 H15 0.9426 0.7502 0.3660 0.9434 0.7462 0.3724 H16 0.3072 0.7502 0.6340 0.3104 0.7462 0.6276 H17 0.7108 0.7300 0.1400 0.7134 0.7275 0.1496 H18 0.5592 0.7300 0.8600 0.5591 0.7275 0.8504 H19 0.2892 0.2700 0.8600 0.2866 0.2725 0.8504 H20 0.4408 0.2700 0.1400 0.4409 0.2725 0.1496 H21 0.6001 0.8078 0.1980 0.6323 0.7870 0.2529 H22 0.5921 0.8078 0.8020 0.5807 0.7870 0.7471 H23 0.3999 0.1922 0.8020 0.3677 0.2130 0.7471 H24 0.4079 0.1922 0.1980 0.4193 0.2130 0.2529 H25 0.9578 0.2136 0.6510 0.9507 0.2177 0.6358 H26 0.8286 0.2136 0.3490 0.8316 0.2177 0.3642 H27 0.0422 0.7864 0.3490 0.0493 0.7823 0.3642 H28 0.1714 0.7864 0.6510 0.1684 0.7823 0.6358 H29 0.8977 0.1878 0.6950 0.9066 0.1903 0.7334 H30 0.9145 0.1878 0.3050 0.9030 0.1903 0.2666 H31 0.1023 0.8122 0.3050 0.0934 0.8097 0.2666 H32 0.0855 0.8122 0.6950 0.0970 0.8097 0.7334 H33 0.0752 0.2508 0.3270 0.0785 0.2488 0.3340 H34 0.6740 0.2508 0.6730 0.6728 0.2488 0.6660 H35 0.9248 0.7492 0.6730 0.9215 0.7512 0.6660 H36 0.3260 0.7492 0.3270 0.3272 0.7512 0.3340 H37 0.9478 0.4100 0.2930 0.9570 0.3903 0.2897 H38 0.6422 0.4100 0.7070 0.6527 0.3903 0.7103 H39 0.0522 0.5900 0.7070 0.0430 0.6097 0.7103 H40 0.3578 0.5900 0.2930 0.3473 0.6097 0.2897 H41 0.6921 0.0000 0.8010 0.6957 0.0000 0.8062 H42 0.3079 0.0000 0.1990 0.3043 0.0000 0.1938 H43 0.6490 0.0000 0.9473 0.6552 0.0000 0.9430 H44 0.3510 0.0000 0.0527 0.3448 0.0000 0.0570 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0003 0.0000 0.0004 0.0064 -0.0000 0.0035 K2 -0.0003 0.0000 -0.0004 -0.0064 -0.0000 -0.0035 K3 -0.0003 0.0000 -0.0019 -0.0038 -0.0000 -0.0182 K4 0.0003 0.0000 0.0019 0.0038 -0.0000 0.0182 K5 -0.0006 0.0003 0.0002 -0.0103 0.0020 0.0020 K6 0.0004 0.0003 -0.0002 0.0103 0.0020 -0.0020 K7 0.0006 -0.0003 -0.0002 0.0103 -0.0020 -0.0020 K8 -0.0004 -0.0003 0.0002 -0.0103 -0.0020 0.0020 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 0.0003 -0.0004 0.0013 0.0000 -0.0034 0.0126 Mg6 0.0002 -0.0004 -0.0013 -0.0000 -0.0034 -0.0126 Mg7 -0.0003 0.0004 -0.0013 -0.0000 0.0034 -0.0126 Mg8 -0.0002 0.0004 0.0013 0.0000 0.0034 0.0126 S1 0.0058 -0.0080 -0.0014 0.0370 -0.0646 -0.0131 maximum gradient = 0.0756 S2 0.0022 -0.0080 0.0014 -0.0370 -0.0646 0.0131 S3 -0.0058 0.0080 0.0014 -0.0370 0.0646 0.0131 S4 -0.0022 0.0080 -0.0014 0.0370 0.0646 -0.0131 S5 0.0003 0.0017 0.0005 0.0230 0.0136 0.0045 S6 -0.0020 0.0017 -0.0005 -0.0230 0.0136 -0.0045 S7 -0.0003 -0.0017 -0.0005 -0.0230 -0.0136 -0.0045 S8 0.0020 -0.0017 0.0005 0.0230 -0.0136 0.0045 Cl1 -0.0005 0.0000 -0.0014 -0.0080 -0.0000 -0.0128 Cl2 0.0005 0.0000 0.0014 0.0080 -0.0000 0.0128 Cl3 0.0001 0.0000 -0.0016 0.0025 -0.0000 -0.0153 Cl4 -0.0001 0.0000 0.0016 -0.0025 -0.0000 0.0153 Cl5 0.0022 -0.0009 0.0002 0.0340 -0.0075 0.0016 Cl6 -0.0013 -0.0009 -0.0002 -0.0340 -0.0075 -0.0016 Cl7 -0.0022 0.0009 -0.0002 -0.0340 0.0075 -0.0016 Cl8 0.0013 0.0009 0.0002 0.0340 0.0075 0.0016 O1 0.0002 -0.0007 0.0027 -0.0050 -0.0054 0.0253 O2 0.0005 -0.0007 -0.0027 0.0050 -0.0054 -0.0253 O3 -0.0002 0.0007 -0.0027 0.0050 0.0054 -0.0253 O4 -0.0005 0.0007 0.0027 -0.0050 0.0054 0.0253 O5 -0.0014 -0.0016 -0.0058 -0.0373 -0.0127 -0.0552 O6 0.0029 -0.0016 0.0058 0.0373 -0.0127 0.0552 O7 0.0014 0.0016 0.0058 0.0373 0.0127 0.0552 O8 -0.0029 0.0016 -0.0058 -0.0373 0.0127 -0.0552 O9 -0.0023 0.0014 0.0045 -0.0347 0.0114 0.0430 O10 0.0009 0.0014 -0.0045 0.0347 0.0114 -0.0430 O11 0.0023 -0.0014 -0.0045 0.0347 -0.0114 -0.0430 O12 -0.0009 -0.0014 0.0045 -0.0347 -0.0114 0.0430 O13 0.0006 -0.0001 -0.0011 0.0117 -0.0006 -0.0105 O14 -0.0005 -0.0001 0.0011 -0.0117 -0.0006 0.0105 O15 -0.0006 0.0001 0.0011 -0.0117 0.0006 0.0105 O16 0.0005 0.0001 -0.0011 0.0117 0.0006 -0.0105 O17 0.0006 -0.0027 -0.0017 -0.0138 -0.0218 -0.0162 O18 0.0021 -0.0027 0.0017 0.0138 -0.0218 0.0162 O19 -0.0006 0.0027 0.0017 0.0138 0.0218 0.0162 O20 -0.0021 0.0027 -0.0017 -0.0138 0.0218 -0.0162 O21 -0.0012 0.0014 -0.0026 -0.0082 0.0116 -0.0249 O22 -0.0002 0.0014 0.0026 0.0082 0.0116 0.0249 O23 0.0012 -0.0014 0.0026 0.0082 -0.0116 0.0249 O24 0.0002 -0.0014 -0.0026 -0.0082 -0.0116 -0.0249 O25 -0.0017 0.0049 0.0010 0.0135 0.0394 0.0092 O26 -0.0032 0.0049 -0.0010 -0.0135 0.0394 -0.0092 O27 0.0017 -0.0049 -0.0010 -0.0135 -0.0394 -0.0092 O28 0.0032 -0.0049 0.0010 0.0135 -0.0394 0.0092 O29 0.0033 0.0006 0.0005 0.0701 0.0052 0.0043 O30 -0.0039 0.0006 -0.0005 -0.0701 0.0052 -0.0043 O31 -0.0033 -0.0006 -0.0005 -0.0701 -0.0052 -0.0043 O32 0.0039 -0.0006 0.0005 0.0701 -0.0052 0.0043 O33 0.0006 0.0000 0.0018 0.0099 -0.0000 0.0169 O34 -0.0006 0.0000 -0.0018 -0.0099 -0.0000 -0.0169 O35 -0.0003 0.0000 0.0026 -0.0079 -0.0000 0.0246 O36 0.0003 0.0000 -0.0026 0.0079 -0.0000 -0.0246 O37 0.0035 -0.0051 0.0040 0.0158 -0.0411 0.0382 O38 0.0016 -0.0051 -0.0040 -0.0158 -0.0411 -0.0382 O39 -0.0035 0.0051 -0.0040 -0.0158 0.0411 -0.0382 O40 -0.0016 0.0051 0.0040 0.0158 0.0411 0.0382 O41 0.0008 -0.0018 0.0039 -0.0040 -0.0144 0.0370 O42 0.0009 -0.0018 -0.0039 0.0040 -0.0144 -0.0370 O43 -0.0008 0.0018 -0.0039 0.0040 0.0144 -0.0370 O44 -0.0009 0.0018 0.0039 -0.0040 0.0144 0.0370 O45 0.0019 -0.0009 -0.0017 0.0305 -0.0076 -0.0157 O46 -0.0010 -0.0009 0.0017 -0.0305 -0.0076 0.0157 O47 -0.0019 0.0009 0.0017 -0.0305 0.0076 0.0157 O48 0.0010 0.0009 -0.0017 0.0305 0.0076 -0.0157 O49 0.0006 -0.0004 -0.0000 0.0090 -0.0031 -0.0002 O50 -0.0003 -0.0004 0.0000 -0.0090 -0.0031 0.0002 O51 -0.0006 0.0004 0.0000 -0.0090 0.0031 0.0002 O52 0.0003 0.0004 -0.0000 0.0090 0.0031 -0.0002 O53 0.0010 0.0000 0.0018 0.0185 -0.0000 0.0171 O54 -0.0010 0.0000 -0.0018 -0.0185 -0.0000 -0.0171 H1 -0.0010 0.0000 -0.0024 -0.0185 -0.0000 -0.0230 H2 0.0010 0.0000 0.0024 0.0185 -0.0000 0.0230 H3 -0.0001 0.0000 0.0023 -0.0044 -0.0000 0.0219 H4 0.0001 0.0000 -0.0023 0.0044 -0.0000 -0.0219 H5 -0.0006 0.0000 -0.0015 -0.0108 -0.0000 -0.0138 H6 0.0006 0.0000 0.0015 0.0108 -0.0000 0.0138 H7 0.0002 0.0000 -0.0049 0.0071 -0.0000 -0.0466 H8 -0.0002 0.0000 0.0049 -0.0071 -0.0000 0.0466 H9 -0.0028 0.0024 -0.0061 -0.0264 0.0197 -0.0573 H10 0.0004 0.0024 0.0061 0.0264 0.0197 0.0573 H11 0.0028 -0.0024 0.0061 0.0264 -0.0197 0.0573 H12 -0.0004 -0.0024 -0.0061 -0.0264 -0.0197 -0.0573 H13 0.0012 -0.0004 -0.0002 0.0204 -0.0030 -0.0019 H14 -0.0008 -0.0004 0.0002 -0.0204 -0.0030 0.0019 H15 -0.0012 0.0004 0.0002 -0.0204 0.0030 0.0019 H16 0.0008 0.0004 -0.0002 0.0204 0.0030 -0.0019 H17 0.0005 -0.0010 -0.0029 0.0026 -0.0078 -0.0273 H18 0.0005 -0.0010 0.0029 -0.0026 -0.0078 0.0273 H19 -0.0005 0.0010 0.0029 -0.0026 0.0078 0.0273 H20 -0.0005 0.0010 -0.0029 0.0026 0.0078 -0.0273 H21 0.0016 -0.0006 0.0003 0.0254 -0.0047 0.0027 H22 -0.0010 -0.0006 -0.0003 -0.0254 -0.0047 -0.0027 H23 -0.0016 0.0006 -0.0003 -0.0254 0.0047 -0.0027 H24 0.0010 0.0006 0.0003 0.0254 0.0047 0.0027 H25 -0.0019 0.0024 -0.0004 -0.0133 0.0192 -0.0038 H26 -0.0005 0.0024 0.0004 0.0133 0.0192 0.0038 H27 0.0019 -0.0024 0.0004 0.0133 -0.0192 0.0038 H28 0.0005 -0.0024 -0.0004 -0.0133 -0.0192 -0.0038 H29 -0.0023 0.0016 -0.0020 -0.0282 0.0127 -0.0191 H30 0.0007 0.0016 0.0020 0.0282 0.0127 0.0191 H31 0.0023 -0.0016 0.0020 0.0282 -0.0127 0.0191 H32 -0.0007 -0.0016 -0.0020 -0.0282 -0.0127 -0.0191 H33 0.0003 0.0002 -0.0004 0.0085 0.0016 -0.0037 H34 -0.0005 0.0002 0.0004 -0.0085 0.0016 0.0037 H35 -0.0003 -0.0002 0.0004 -0.0085 -0.0016 0.0037 H36 0.0005 -0.0002 -0.0004 0.0085 -0.0016 -0.0037 H37 -0.0013 0.0016 0.0003 -0.0098 0.0133 0.0024 H38 -0.0003 0.0016 -0.0003 0.0098 0.0133 -0.0024 H39 0.0013 -0.0016 -0.0003 0.0098 -0.0133 -0.0024 H40 0.0003 -0.0016 0.0003 -0.0098 -0.0133 0.0024 H41 0.0002 0.0000 0.0006 0.0034 -0.0000 0.0060 H42 -0.0002 0.0000 -0.0006 -0.0034 -0.0000 -0.0060 H43 0.0001 0.0000 0.0010 0.0010 -0.0000 0.0092 H44 -0.0001 0.0000 -0.0010 -0.0010 -0.0000 -0.0092 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.033 6.015 0.217 8.265 K2 2.033 6.015 0.217 8.265 K3 2.051 6.052 0.267 8.370 K4 2.051 6.052 0.267 8.370 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 0.248 0.385 0.261 0.894 Mg2 0.241 0.360 0.240 0.841 Mg3 0.256 0.390 0.256 0.902 Mg4 0.256 0.390 0.255 0.902 Mg5 0.251 0.381 0.253 0.884 Mg6 0.251 0.381 0.253 0.884 Mg7 0.251 0.381 0.253 0.884 Mg8 0.251 0.381 0.253 0.884 S1 1.047 1.905 0.831 3.783 S2 1.047 1.905 0.831 3.783 S3 1.047 1.905 0.831 3.783 S4 1.047 1.905 0.831 3.783 S5 1.048 1.901 0.825 3.774 S6 1.048 1.901 0.825 3.774 S7 1.048 1.901 0.825 3.774 S8 1.048 1.901 0.825 3.774 Cl1 1.318 2.855 0.003 4.177 Cl2 1.318 2.855 0.003 4.177 Cl3 1.318 2.841 0.002 4.160 Cl4 1.318 2.841 0.002 4.160 Cl5 1.318 2.858 0.003 4.179 Cl6 1.318 2.858 0.003 4.179 Cl7 1.318 2.858 0.003 4.179 Cl8 1.318 2.858 0.003 4.179 O1 1.260 2.933 0.015 4.208 O2 1.260 2.933 0.015 4.208 O3 1.260 2.933 0.015 4.208 O4 1.260 2.933 0.015 4.208 O5 1.262 2.931 0.016 4.209 O6 1.262 2.931 0.016 4.209 O7 1.262 2.931 0.016 4.209 O8 1.262 2.931 0.016 4.209 O9 1.260 2.926 0.015 4.201 O10 1.260 2.926 0.015 4.201 O11 1.260 2.926 0.015 4.201 O12 1.260 2.926 0.015 4.201 O13 1.257 2.929 0.014 4.200 O14 1.257 2.929 0.014 4.200 O15 1.257 2.929 0.014 4.200 O16 1.257 2.929 0.014 4.200 O17 1.254 2.934 0.013 4.201 O18 1.254 2.934 0.013 4.201 O19 1.254 2.934 0.013 4.201 O20 1.254 2.934 0.013 4.201 O21 1.259 2.921 0.014 4.194 O22 1.259 2.921 0.014 4.194 O23 1.259 2.921 0.014 4.194 O24 1.259 2.921 0.014 4.194 O25 1.259 2.926 0.015 4.199 O26 1.259 2.926 0.015 4.199 O27 1.259 2.926 0.015 4.199 O28 1.259 2.926 0.015 4.199 O29 1.269 2.900 0.017 4.187 O30 1.269 2.900 0.017 4.187 O31 1.269 2.900 0.017 4.187 O32 1.269 2.900 0.017 4.187 O33 1.239 2.962 0.013 4.214 O34 1.239 2.962 0.013 4.214 O35 1.234 2.985 0.012 4.231 O36 1.234 2.985 0.012 4.231 O37 1.238 2.970 0.012 4.219 O38 1.238 2.970 0.012 4.219 O39 1.238 2.970 0.012 4.219 O40 1.238 2.970 0.012 4.219 O41 1.243 2.967 0.013 4.223 O42 1.243 2.967 0.013 4.223 O43 1.243 2.967 0.013 4.223 O44 1.243 2.967 0.013 4.223 O45 1.238 2.979 0.013 4.229 O46 1.238 2.979 0.013 4.229 O47 1.238 2.979 0.013 4.229 O48 1.238 2.979 0.013 4.229 O49 1.232 2.988 0.012 4.232 O50 1.232 2.988 0.012 4.232 O51 1.232 2.988 0.012 4.232 O52 1.232 2.988 0.012 4.232 O53 1.237 2.966 0.012 4.216 O54 1.237 2.966 0.012 4.216 H1 0.145 0.006 0.000 0.151 H2 0.145 0.006 0.000 0.151 H3 0.151 0.006 0.000 0.157 H4 0.151 0.006 0.000 0.157 H5 0.137 0.006 0.000 0.143 H6 0.137 0.006 0.000 0.143 H7 0.154 0.006 0.000 0.161 H8 0.154 0.006 0.000 0.161 H9 0.141 0.006 0.000 0.147 H10 0.141 0.006 0.000 0.147 H11 0.141 0.006 0.000 0.147 H12 0.141 0.006 0.000 0.147 H13 0.149 0.006 0.000 0.155 H14 0.149 0.006 0.000 0.155 H15 0.149 0.006 0.000 0.155 H16 0.149 0.006 0.000 0.155 H17 0.146 0.006 0.000 0.152 H18 0.146 0.006 0.000 0.152 H19 0.146 0.006 0.000 0.152 H20 0.146 0.006 0.000 0.152 H21 0.152 0.006 0.000 0.159 H22 0.152 0.006 0.000 0.159 H23 0.152 0.006 0.000 0.159 H24 0.152 0.006 0.000 0.159 H25 0.150 0.006 0.000 0.156 H26 0.150 0.006 0.000 0.156 H27 0.150 0.006 0.000 0.156 H28 0.150 0.006 0.000 0.156 H29 0.151 0.006 0.000 0.158 H30 0.151 0.006 0.000 0.158 H31 0.151 0.006 0.000 0.158 H32 0.151 0.006 0.000 0.158 H33 0.148 0.006 0.000 0.154 H34 0.148 0.006 0.000 0.154 H35 0.148 0.006 0.000 0.154 H36 0.148 0.006 0.000 0.154 H37 0.144 0.006 0.000 0.151 H38 0.144 0.006 0.000 0.151 H39 0.144 0.006 0.000 0.151 H40 0.144 0.006 0.000 0.151 H41 0.146 0.006 0.000 0.152 H42 0.146 0.006 0.000 0.152 H43 0.149 0.006 0.000 0.155 H44 0.149 0.006 0.000 0.155 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.872 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.314 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.558 eV with respect to the Fermi level. The center of the gap is located at 2.121648 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 12 March 2023 at 05:48:57 CST after 49288 s (13:41:28) Entire job completed on Sun 12 March 2023 at 05:48:57 CST after 49289 s (13:41:29) and running 1 tasks.