[Tue Feb 21 16:55:02 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 700.000 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 700.00 eV VASP energy: -689.674846 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.283176 eV Van der Waals: -12.391670 eV Initial VASP energy: -686.201460 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.473386 eV gained after 192 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.837423 -689.674846 eV = -33271.745 -66543.491 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.237452 19.911652 1.2 b 12.737192 0.030197 12.767389 0.2 c 9.491400 0.128665 9.620065 1.4 alpha 93.767046 0.971284 94.738330 1.0 beta 94.880000 1.200938 96.080938 1.3 gamma 39.437940 -0.678891 38.759049 -1.7 Volume 1505.438919 17.012690 1522.451609 1.1 Density: 2.133 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: 47.000 MPa = 470.000 bar XX YY ZZ YZ XZ XY Stress: 49.859 -183.013 -9.218 -0.000 15.899 -0.000 MPa = 0.499 -1.830 -0.092 -0.000 0.159 -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 0.6952 0.0000 0.4211 K2 0.3085 0.0000 0.5806 0.3048 0.0000 0.5789 K3 0.1927 0.0000 0.9394 0.1896 0.0000 0.9279 K4 0.8073 0.0000 0.0606 0.8104 0.0000 0.0721 K5 0.8883 0.6127 0.8477 0.8875 0.6155 0.8406 K6 0.4991 0.6127 0.1523 0.4970 0.6155 0.1594 K7 0.1117 0.3873 0.1523 0.1125 0.3845 0.1594 K8 0.5009 0.3873 0.8477 0.5030 0.3845 0.8406 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 0.7506 0.5021 0.2472 Mg6 0.7514 0.4970 0.7518 0.7473 0.5021 0.7528 Mg7 0.2484 0.5030 0.7518 0.2494 0.4979 0.7528 Mg8 0.2486 0.5030 0.2482 0.2527 0.4979 0.2472 S1 0.7659 0.6625 0.5170 0.7671 0.6581 0.5167 S2 0.5716 0.6625 0.4830 0.5748 0.6581 0.4833 S3 0.2341 0.3375 0.4830 0.2329 0.3419 0.4833 S4 0.4284 0.3375 0.5170 0.4252 0.3419 0.5167 S5 0.7340 0.3350 0.9865 0.7302 0.3446 0.9889 S6 0.9310 0.3350 0.0135 0.9252 0.3446 0.0111 S7 0.2660 0.6650 0.0135 0.2698 0.6554 0.0111 S8 0.0690 0.6650 0.9865 0.0748 0.6554 0.9889 Cl1 0.2124 0.0000 0.2735 0.2095 0.0000 0.2695 Cl2 0.7876 0.0000 0.7265 0.7905 0.0000 0.7305 Cl3 0.1397 0.0000 0.6230 0.1392 0.0000 0.6017 Cl4 0.8603 0.0000 0.3770 0.8608 0.0000 0.3983 Cl5 0.7892 0.7796 0.1356 0.7967 0.7758 0.1351 Cl6 0.4312 0.7796 0.8644 0.4275 0.7758 0.8649 Cl7 0.2108 0.2204 0.8644 0.2033 0.2242 0.8649 Cl8 0.5688 0.2204 0.1356 0.5725 0.2242 0.1351 O1 0.8387 0.4653 0.9154 0.8280 0.4841 0.9201 O2 0.6959 0.4653 0.0846 0.6879 0.4841 0.0799 O3 0.1613 0.5347 0.0846 0.1720 0.5159 0.0799 O4 0.3041 0.5347 0.9154 0.3121 0.5159 0.9201 O5 0.8028 0.5369 0.4142 0.8116 0.5197 0.4229 O6 0.6603 0.5369 0.5858 0.6687 0.5197 0.5771 O7 0.1972 0.4631 0.5858 0.1884 0.4803 0.5771 O8 0.3397 0.4631 0.4142 0.3313 0.4803 0.4229 O9 0.7630 0.6243 0.6575 0.7554 0.6351 0.6562 O10 0.6127 0.6243 0.3425 0.6095 0.6351 0.3438 O11 0.2370 0.3757 0.3425 0.2446 0.3649 0.3438 O12 0.3873 0.3757 0.6575 0.3905 0.3649 0.6562 O13 0.6594 0.8282 0.4714 0.6600 0.8221 0.4543 O14 0.5124 0.8282 0.5286 0.5178 0.8221 0.5457 O15 0.3406 0.1718 0.5286 0.3400 0.1779 0.5457 O16 0.4876 0.1718 0.4714 0.4822 0.1779 0.4543 O17 0.9853 0.1727 0.9631 0.9771 0.1824 0.9499 O18 0.8420 0.1727 0.0369 0.8405 0.1824 0.0501 O19 0.0147 0.8273 0.0369 0.0229 0.8176 0.0501 O20 0.1580 0.8273 0.9631 0.1595 0.8176 0.9499 O21 0.8922 0.3686 0.1564 0.8925 0.3695 0.1545 O22 0.7392 0.3686 0.8436 0.7380 0.3695 0.8455 O23 0.1078 0.6314 0.8436 0.1075 0.6305 0.8455 O24 0.2608 0.6314 0.1564 0.2620 0.6305 0.1545 O25 0.8400 0.6652 0.5262 0.8382 0.6666 0.5299 O26 0.4948 0.6652 0.4738 0.4952 0.6666 0.4701 O27 0.1600 0.3348 0.4738 0.1618 0.3334 0.4701 O28 0.5052 0.3348 0.5262 0.5048 0.3334 0.5299 O29 0.0064 0.3332 0.0178 0.0031 0.3367 0.0142 O30 0.6604 0.3332 0.9822 0.6602 0.3367 0.9858 O31 0.9936 0.6668 0.9822 0.9969 0.6633 0.9858 O32 0.3396 0.6668 0.0178 0.3398 0.6633 0.0142 O33 0.0401 0.0000 0.2191 0.0486 0.0000 0.2007 O34 0.9599 0.0000 0.7809 0.9514 0.0000 0.7993 O35 0.5210 0.0000 0.7200 0.5360 0.0000 0.7061 O36 0.4790 0.0000 0.2800 0.4640 0.0000 0.2939 O37 0.0386 0.3478 0.6519 0.0432 0.3388 0.6408 O38 0.6135 0.3478 0.3481 0.6180 0.3388 0.3592 O39 0.9614 0.6522 0.3481 0.9568 0.6612 0.3592 O40 0.3865 0.6522 0.6519 0.3820 0.6612 0.6408 O41 0.6673 0.7169 0.1466 0.6707 0.7293 0.1768 O42 0.6157 0.7169 0.8534 0.5999 0.7293 0.8232 O43 0.3327 0.2831 0.8534 0.3293 0.2707 0.8232 O44 0.3843 0.2831 0.1466 0.4001 0.2707 0.1768 O45 0.8843 0.2710 0.6484 0.8910 0.2725 0.6752 O46 0.8447 0.2710 0.3516 0.8365 0.2725 0.3248 O47 0.1157 0.7290 0.3516 0.1090 0.7275 0.3248 O48 0.1553 0.7290 0.6484 0.1635 0.7275 0.6752 O49 0.0107 0.3720 0.3425 0.0093 0.3759 0.3363 O50 0.6174 0.3720 0.6575 0.6147 0.3759 0.6637 O51 0.9893 0.6280 0.6575 0.9907 0.6241 0.6637 O52 0.3826 0.6280 0.3425 0.3853 0.6241 0.3363 O53 0.6469 0.0000 0.8420 0.6560 0.0000 0.8447 O54 0.3531 0.0000 0.1580 0.3440 0.0000 0.1553 H1 0.0910 0.0000 0.2310 0.0982 0.0000 0.2183 H2 0.9090 0.0000 0.7690 0.9018 0.0000 0.7817 H3 0.0140 0.0000 0.3050 0.0318 0.0000 0.2917 H4 0.9860 0.0000 0.6950 0.9682 0.0000 0.7083 H5 0.5706 0.0000 0.7530 0.5839 0.0000 0.7494 H6 0.4294 0.0000 0.2470 0.4161 0.0000 0.2506 H7 0.5000 0.0000 0.8120 0.5098 0.0000 0.7858 H8 0.5000 0.0000 0.1880 0.4902 0.0000 0.2142 H9 0.0969 0.3000 0.7240 0.0961 0.3012 0.7192 H10 0.6031 0.3000 0.2760 0.6027 0.3012 0.2808 H11 0.9031 0.7000 0.2760 0.9039 0.6988 0.2808 H12 0.3969 0.7000 0.7240 0.3973 0.6988 0.7192 H13 0.0574 0.2498 0.6340 0.0649 0.2389 0.6149 H14 0.6928 0.2498 0.3660 0.6962 0.2389 0.3851 H15 0.9426 0.7502 0.3660 0.9351 0.7611 0.3851 H16 0.3072 0.7502 0.6340 0.3038 0.7611 0.6149 H17 0.7108 0.7300 0.1400 0.7165 0.7226 0.1323 H18 0.5592 0.7300 0.8600 0.5608 0.7226 0.8677 H19 0.2892 0.2700 0.8600 0.2835 0.2774 0.8677 H20 0.4408 0.2700 0.1400 0.4392 0.2774 0.1323 H21 0.6001 0.8078 0.1980 0.6570 0.7848 0.2671 H22 0.5921 0.8078 0.8020 0.5582 0.7848 0.7329 H23 0.3999 0.1922 0.8020 0.3430 0.2152 0.7329 H24 0.4079 0.1922 0.1980 0.4418 0.2152 0.2671 H25 0.9578 0.2136 0.6510 0.9272 0.2603 0.6022 H26 0.8286 0.2136 0.3490 0.8125 0.2603 0.3978 H27 0.0422 0.7864 0.3490 0.0728 0.7397 0.3978 H28 0.1714 0.7864 0.6510 0.1875 0.7397 0.6022 H29 0.8977 0.1878 0.6950 0.9422 0.2129 0.7584 H30 0.9145 0.1878 0.3050 0.8449 0.2129 0.2416 H31 0.1023 0.8122 0.3050 0.0578 0.7871 0.2416 H32 0.0855 0.8122 0.6950 0.1551 0.7871 0.7584 H33 0.0752 0.2508 0.3270 0.0740 0.2530 0.3275 H34 0.6740 0.2508 0.6730 0.6730 0.2530 0.6725 H35 0.9248 0.7492 0.6730 0.9260 0.7470 0.6725 H36 0.3260 0.7492 0.3270 0.3270 0.7470 0.3275 H37 0.9478 0.4100 0.2930 0.9509 0.4037 0.2864 H38 0.6422 0.4100 0.7070 0.6453 0.4037 0.7136 H39 0.0522 0.5900 0.7070 0.0491 0.5963 0.7136 H40 0.3578 0.5900 0.2930 0.3547 0.5963 0.2864 H41 0.6921 0.0000 0.8010 0.7022 0.0000 0.8148 H42 0.3079 0.0000 0.1990 0.2978 0.0000 0.1852 H43 0.6490 0.0000 0.9473 0.6596 0.0000 0.9472 H44 0.3510 0.0000 0.0527 0.3404 0.0000 0.0528 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0007 0.0000 -0.0002 0.0133 -0.0000 -0.0020 K2 -0.0007 0.0000 0.0002 -0.0133 -0.0000 0.0020 K3 0.0004 0.0000 0.0005 0.0077 -0.0000 0.0051 K4 -0.0004 0.0000 -0.0005 -0.0077 -0.0000 -0.0051 K5 0.0001 0.0000 0.0006 0.0013 0.0003 0.0053 K6 -0.0001 0.0000 -0.0006 -0.0013 0.0003 -0.0053 K7 -0.0001 -0.0000 -0.0006 -0.0013 -0.0003 -0.0053 K8 0.0001 -0.0000 0.0006 0.0013 -0.0003 0.0053 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 -0.0021 0.0001 0.0014 -0.0172 0.0012 Mg6 0.0010 -0.0021 -0.0001 -0.0014 -0.0172 -0.0012 Mg7 -0.0011 0.0021 -0.0001 -0.0014 0.0172 -0.0012 Mg8 -0.0010 0.0021 0.0001 0.0014 0.0172 0.0012 S1 0.0014 -0.0024 0.0006 0.0037 -0.0190 0.0057 S2 0.0010 -0.0024 -0.0006 -0.0037 -0.0190 -0.0057 S3 -0.0014 0.0024 -0.0006 -0.0037 0.0190 -0.0057 S4 -0.0010 0.0024 0.0006 0.0037 0.0190 0.0057 S5 -0.0028 0.0021 -0.0007 -0.0340 0.0168 -0.0067 S6 0.0007 0.0021 0.0007 0.0340 0.0168 0.0067 S7 0.0028 -0.0021 0.0007 0.0340 -0.0168 0.0067 S8 -0.0007 -0.0021 -0.0007 -0.0340 -0.0168 -0.0067 Cl1 0.0003 0.0000 0.0001 0.0052 -0.0000 0.0013 Cl2 -0.0003 0.0000 -0.0001 -0.0052 -0.0000 -0.0013 Cl3 0.0012 0.0000 0.0009 0.0224 -0.0000 0.0090 Cl4 -0.0012 0.0000 -0.0009 -0.0224 -0.0000 -0.0090 Cl5 -0.0002 -0.0004 -0.0002 -0.0076 -0.0033 -0.0016 Cl6 0.0006 -0.0004 0.0002 0.0076 -0.0033 0.0016 Cl7 0.0002 0.0004 0.0002 0.0076 0.0033 0.0016 Cl8 -0.0006 0.0004 -0.0002 -0.0076 0.0033 -0.0016 O1 -0.0022 0.0037 -0.0046 -0.0020 0.0303 -0.0431 O2 -0.0016 0.0037 0.0046 0.0020 0.0303 0.0431 O3 0.0022 -0.0037 0.0046 0.0020 -0.0303 0.0431 O4 0.0016 -0.0037 -0.0046 -0.0020 -0.0303 -0.0431 O5 0.0032 -0.0058 -0.0039 0.0083 -0.0468 -0.0372 O6 0.0026 -0.0058 0.0039 -0.0083 -0.0468 0.0372 O7 -0.0032 0.0058 0.0039 -0.0083 0.0468 0.0372 O8 -0.0026 0.0058 -0.0039 0.0083 0.0468 -0.0372 O9 0.0011 0.0010 0.0042 0.0292 0.0084 0.0396 O10 -0.0022 0.0010 -0.0042 -0.0292 0.0084 -0.0396 O11 -0.0011 -0.0010 -0.0042 -0.0292 -0.0084 -0.0396 O12 0.0022 -0.0010 0.0042 0.0292 -0.0084 0.0396 O13 -0.0015 0.0041 0.0001 0.0102 0.0328 0.0011 O14 -0.0025 0.0041 -0.0001 -0.0102 0.0328 -0.0011 O15 0.0015 -0.0041 -0.0001 -0.0102 -0.0328 -0.0011 O16 0.0025 -0.0041 0.0001 0.0102 -0.0328 0.0011 O17 0.0031 -0.0070 -0.0012 -0.0073 -0.0568 -0.0116 O18 0.0039 -0.0070 0.0012 0.0073 -0.0568 0.0116 O19 -0.0031 0.0070 0.0012 0.0073 0.0568 0.0116 O20 -0.0039 0.0070 -0.0012 -0.0073 0.0568 -0.0116 O21 0.0006 -0.0010 0.0036 0.0000 -0.0078 0.0340 O22 0.0003 -0.0010 -0.0036 -0.0000 -0.0078 -0.0340 O23 -0.0006 0.0010 -0.0036 -0.0000 0.0078 -0.0340 O24 -0.0003 0.0010 0.0036 0.0000 0.0078 0.0340 O25 -0.0039 0.0019 0.0018 -0.0597 0.0150 0.0171 maximum gradient = 0.0639 O26 0.0020 0.0019 -0.0018 0.0597 0.0150 -0.0171 O27 0.0039 -0.0019 -0.0018 0.0597 -0.0150 -0.0171 O28 -0.0020 -0.0019 0.0018 -0.0597 -0.0150 0.0171 O29 -0.0015 -0.0010 0.0008 -0.0401 -0.0082 0.0073 O30 0.0025 -0.0010 -0.0008 0.0401 -0.0082 -0.0073 O31 0.0015 0.0010 -0.0008 0.0401 0.0082 -0.0073 O32 -0.0025 0.0010 0.0008 -0.0401 0.0082 0.0073 O33 -0.0023 0.0000 -0.0028 -0.0425 -0.0000 -0.0263 O34 0.0023 0.0000 0.0028 0.0425 -0.0000 0.0263 O35 -0.0004 0.0000 -0.0010 -0.0074 -0.0000 -0.0097 O36 0.0004 0.0000 0.0010 0.0074 -0.0000 0.0097 O37 -0.0002 0.0002 0.0023 -0.0038 0.0018 0.0216 O38 -0.0000 0.0002 -0.0023 0.0038 0.0018 -0.0216 O39 0.0002 -0.0002 -0.0023 0.0038 -0.0018 -0.0216 O40 0.0000 -0.0002 0.0023 -0.0038 -0.0018 0.0216 O41 0.0001 0.0003 0.0021 0.0032 0.0024 0.0201 O42 -0.0004 0.0003 -0.0021 -0.0032 0.0024 -0.0201 O43 -0.0001 -0.0003 -0.0021 -0.0032 -0.0024 -0.0201 O44 0.0004 -0.0003 0.0021 0.0032 -0.0024 0.0201 O45 0.0009 0.0012 -0.0025 0.0319 0.0098 -0.0241 O46 -0.0021 0.0012 0.0025 -0.0319 0.0098 0.0241 O47 -0.0009 -0.0012 0.0025 -0.0319 -0.0098 0.0241 O48 0.0021 -0.0012 -0.0025 0.0319 -0.0098 -0.0241 O49 -0.0005 -0.0005 -0.0008 -0.0135 -0.0037 -0.0073 O50 0.0009 -0.0005 0.0008 0.0135 -0.0037 0.0073 O51 0.0005 0.0005 0.0008 0.0135 0.0037 0.0073 O52 -0.0009 0.0005 -0.0008 -0.0135 0.0037 -0.0073 O53 0.0001 0.0000 -0.0016 0.0026 -0.0000 -0.0154 O54 -0.0001 0.0000 0.0016 -0.0026 -0.0000 0.0154 H1 0.0011 0.0000 0.0029 0.0201 -0.0000 0.0277 H2 -0.0011 0.0000 -0.0029 -0.0201 -0.0000 -0.0277 H3 -0.0012 0.0000 0.0051 -0.0273 -0.0000 0.0483 H4 0.0012 0.0000 -0.0051 0.0273 -0.0000 -0.0483 H5 0.0008 0.0000 -0.0010 0.0175 -0.0000 -0.0095 H6 -0.0008 0.0000 0.0010 -0.0175 -0.0000 0.0095 H7 -0.0005 0.0000 -0.0007 -0.0090 -0.0000 -0.0067 H8 0.0005 0.0000 0.0007 0.0090 -0.0000 0.0067 H9 -0.0008 0.0012 0.0001 -0.0034 0.0098 0.0006 H10 -0.0004 0.0012 -0.0001 0.0034 0.0098 -0.0006 H11 0.0008 -0.0012 -0.0001 0.0034 -0.0098 -0.0006 H12 0.0004 -0.0012 0.0001 -0.0034 -0.0098 0.0006 H13 -0.0001 0.0015 0.0016 0.0119 0.0124 0.0149 H14 -0.0014 0.0015 -0.0016 -0.0119 0.0124 -0.0149 H15 0.0001 -0.0015 -0.0016 -0.0119 -0.0124 -0.0149 H16 0.0014 -0.0015 0.0016 0.0119 -0.0124 0.0149 H17 -0.0001 -0.0004 -0.0003 -0.0058 -0.0034 -0.0025 H18 0.0005 -0.0004 0.0003 0.0058 -0.0034 0.0025 H19 0.0001 0.0004 0.0003 0.0058 0.0034 0.0025 H20 -0.0005 0.0004 -0.0003 -0.0058 0.0034 -0.0025 H21 -0.0001 -0.0003 0.0015 -0.0057 -0.0028 0.0138 H22 0.0004 -0.0003 -0.0015 0.0057 -0.0028 -0.0138 H23 0.0001 0.0003 -0.0015 0.0057 0.0028 -0.0138 H24 -0.0004 0.0003 0.0015 -0.0057 0.0028 0.0138 H25 -0.0027 0.0028 0.0030 -0.0285 0.0225 0.0288 H26 -0.0001 0.0028 -0.0030 0.0285 0.0225 -0.0288 H27 0.0027 -0.0028 -0.0030 0.0285 -0.0225 -0.0288 H28 0.0001 -0.0028 0.0030 -0.0285 -0.0225 0.0288 H29 0.0007 -0.0022 -0.0025 -0.0064 -0.0176 -0.0238 H30 0.0015 -0.0022 0.0025 0.0064 -0.0176 0.0238 H31 -0.0007 0.0022 0.0025 0.0064 0.0176 0.0238 H32 -0.0015 0.0022 -0.0025 -0.0064 0.0176 -0.0238 H33 0.0008 -0.0012 0.0001 0.0048 -0.0095 0.0007 H34 0.0003 -0.0012 -0.0001 -0.0048 -0.0095 -0.0007 H35 -0.0008 0.0012 -0.0001 -0.0048 0.0095 -0.0007 H36 -0.0003 0.0012 0.0001 0.0048 0.0095 0.0007 H37 0.0011 -0.0010 0.0009 0.0109 -0.0084 0.0088 H38 -0.0001 -0.0010 -0.0009 -0.0109 -0.0084 -0.0088 H39 -0.0011 0.0010 -0.0009 -0.0109 0.0084 -0.0088 H40 0.0001 0.0010 0.0009 0.0109 0.0084 0.0088 H41 0.0003 0.0000 -0.0001 0.0056 -0.0000 -0.0007 H42 -0.0003 0.0000 0.0001 -0.0056 -0.0000 0.0007 H43 0.0005 0.0000 0.0002 0.0104 -0.0000 0.0015 H44 -0.0005 0.0000 -0.0002 -0.0104 -0.0000 -0.0015 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.033 6.015 0.215 8.263 K2 2.033 6.015 0.215 8.263 K3 2.054 6.055 0.269 8.378 K4 2.054 6.055 0.269 8.378 K5 2.039 6.036 0.247 8.323 K6 2.039 6.036 0.247 8.323 K7 2.039 6.036 0.247 8.323 K8 2.039 6.036 0.247 8.323 Mg1 0.256 0.398 0.268 0.922 Mg2 0.249 0.384 0.257 0.890 Mg3 0.264 0.408 0.270 0.942 Mg4 0.264 0.408 0.270 0.942 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 1.903 0.825 3.777 S2 1.048 1.903 0.825 3.777 S3 1.048 1.903 0.825 3.777 S4 1.048 1.903 0.825 3.777 S5 1.050 1.901 0.820 3.771 S6 1.050 1.901 0.820 3.771 S7 1.050 1.901 0.820 3.771 S8 1.050 1.901 0.820 3.771 Cl1 1.318 2.856 0.004 4.178 Cl2 1.318 2.856 0.004 4.178 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 2.858 0.003 4.179 Cl7 1.317 2.859 0.003 4.179 Cl8 1.317 2.858 0.003 4.179 O1 1.261 2.930 0.015 4.206 O2 1.261 2.930 0.015 4.206 O3 1.261 2.930 0.015 4.206 O4 1.261 2.930 0.015 4.206 O5 1.263 2.926 0.016 4.205 O6 1.263 2.926 0.016 4.205 O7 1.263 2.926 0.016 4.205 O8 1.263 2.926 0.016 4.205 O9 1.262 2.926 0.016 4.204 O10 1.262 2.926 0.016 4.204 O11 1.262 2.926 0.016 4.204 O12 1.262 2.926 0.016 4.204 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 2.922 0.013 4.192 O18 1.257 2.923 0.013 4.192 O19 1.257 2.922 0.013 4.192 O20 1.257 2.923 0.013 4.192 O21 1.261 2.922 0.015 4.197 O22 1.261 2.922 0.015 4.197 O23 1.261 2.922 0.015 4.197 O24 1.261 2.922 0.015 4.197 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 2.995 0.012 4.238 O34 1.231 2.995 0.012 4.238 O35 1.231 3.000 0.012 4.242 O36 1.231 3.000 0.012 4.242 O37 1.238 2.976 0.011 4.225 O38 1.238 2.976 0.011 4.225 O39 1.238 2.976 0.011 4.225 O40 1.238 2.976 0.011 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 1.239 2.975 0.013 4.227 O46 1.239 2.975 0.013 4.227 O47 1.239 2.975 0.013 4.227 O48 1.239 2.975 0.013 4.227 O49 1.233 2.991 0.012 4.236 O50 1.233 2.991 0.012 4.236 O51 1.233 2.991 0.012 4.236 O52 1.233 2.991 0.012 4.236 O53 1.239 2.965 0.012 4.217 O54 1.239 2.965 0.012 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 0.142 0.006 0.000 0.149 H6 0.142 0.006 0.000 0.149 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 0.149 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 0.157 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 0.153 0.006 0.000 0.160 H26 0.153 0.006 0.000 0.160 H27 0.153 0.006 0.000 0.160 H28 0.153 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 4.949 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.243 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.706 eV with respect to the Fermi level. The center of the gap is located at 2.231438 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 24 February 2023 at 21:03:03 CST after 274077 s (76:07:57) Entire job completed on Fri 24 February 2023 at 21:03:03 CST after 274077 s (76:07:57) and running 1 tasks.