[Fri Jan 13 17:49:52 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 'accurate' precision and a user-defined planewave cutoff energy of 500.000 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 0.388 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: Number of steps is 500 ========================================== 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 500.00 eV VASP energy: -676.998366 eV for K8Mg8S8Cl8O54H44 cell Initial VASP energy: -673.414460 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.583906 eV gained after 276 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.499183 -676.998366 eV = -32660.198 -65320.396 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.495445 20.169645 2.5 b 12.737192 0.232320 12.969512 1.8 c 9.491400 0.311147 9.802547 3.3 alpha 93.767046 0.397098 94.164144 0.4 beta 94.880000 0.478361 95.358361 0.5 gamma 39.437940 -0.477399 38.960541 -1.2 Volume 1505.438919 99.878954 1605.317873 6.6 Density: 2.023 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: 2.747 MPa = 27.466 bar XX YY ZZ YZ XZ XY Stress: -8.283 1.595 -1.552 -0.000 -1.235 -0.000 MPa = -82.827 15.947 -15.518 -0.000 -12.345 -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 0.6915 0.0000 0.4194 0.6854 0.0000 0.4116 K2 0.3085 0.0000 0.5806 0.3146 0.0000 0.5884 K3 0.1927 0.0000 0.9394 0.1943 0.0000 0.9561 K4 0.8073 0.0000 0.0606 0.8057 0.0000 0.0439 K5 0.8883 0.6127 0.8477 0.8868 0.6059 0.8456 K6 0.4991 0.6127 0.1523 0.5073 0.6059 0.1544 K7 0.1117 0.3873 0.1523 0.1132 0.3941 0.1544 K8 0.5009 0.3873 0.8477 0.4927 0.3941 0.8456 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 0.7587 0.4853 0.2488 Mg6 0.7514 0.4970 0.7518 0.7559 0.4853 0.7512 Mg7 0.2484 0.5030 0.7518 0.2413 0.5147 0.7512 Mg8 0.2486 0.5030 0.2482 0.2441 0.5147 0.2488 S1 0.7659 0.6625 0.5170 0.7704 0.6499 0.5183 S2 0.5716 0.6625 0.4830 0.5797 0.6499 0.4817 S3 0.2341 0.3375 0.4830 0.2296 0.3501 0.4817 S4 0.4284 0.3375 0.5170 0.4203 0.3501 0.5183 S5 0.7340 0.3350 0.9865 0.7337 0.3346 0.9789 S6 0.9310 0.3350 0.0135 0.9318 0.3346 0.0211 S7 0.2660 0.6650 0.0135 0.2663 0.6654 0.0211 S8 0.0690 0.6650 0.9865 0.0682 0.6654 0.9789 Cl1 0.2124 0.0000 0.2735 0.2233 0.0000 0.2889 Cl2 0.7876 0.0000 0.7265 0.7767 0.0000 0.7111 Cl3 0.1397 0.0000 0.6230 0.1394 0.0000 0.6481 Cl4 0.8603 0.0000 0.3770 0.8606 0.0000 0.3519 Cl5 0.7892 0.7796 0.1356 0.7906 0.7806 0.1298 Cl6 0.4312 0.7796 0.8644 0.4287 0.7806 0.8702 Cl7 0.2108 0.2204 0.8644 0.2094 0.2194 0.8702 Cl8 0.5688 0.2204 0.1356 0.5713 0.2194 0.1298 O1 0.8387 0.4653 0.9154 0.8417 0.4516 0.9187 O2 0.6959 0.4653 0.0846 0.7067 0.4516 0.0813 O3 0.1613 0.5347 0.0846 0.1583 0.5484 0.0813 O4 0.3041 0.5347 0.9154 0.2933 0.5484 0.9187 O5 0.8028 0.5369 0.4142 0.8091 0.5223 0.4203 O6 0.6603 0.5369 0.5858 0.6686 0.5223 0.5797 O7 0.1972 0.4631 0.5858 0.1909 0.4777 0.5797 O8 0.3397 0.4631 0.4142 0.3314 0.4777 0.4203 O9 0.7630 0.6243 0.6575 0.7659 0.6160 0.6565 O10 0.6127 0.6243 0.3425 0.6180 0.6160 0.3435 O11 0.2370 0.3757 0.3425 0.2341 0.3840 0.3435 O12 0.3873 0.3757 0.6575 0.3820 0.3840 0.6565 O13 0.6594 0.8282 0.4714 0.6630 0.8164 0.4678 O14 0.5124 0.8282 0.5286 0.5207 0.8164 0.5322 O15 0.3406 0.1718 0.5286 0.3370 0.1836 0.5322 O16 0.4876 0.1718 0.4714 0.4793 0.1836 0.4678 O17 0.9853 0.1727 0.9631 0.9898 0.1646 0.9938 O18 0.8420 0.1727 0.0369 0.8456 0.1646 0.0062 O19 0.0147 0.8273 0.0369 0.0102 0.8354 0.0062 O20 0.1580 0.8273 0.9631 0.1544 0.8354 0.9938 O21 0.8922 0.3686 0.1564 0.8918 0.3849 0.1619 O22 0.7392 0.3686 0.8436 0.7233 0.3849 0.8381 O23 0.1078 0.6314 0.8436 0.1082 0.6151 0.8381 O24 0.2608 0.6314 0.1564 0.2767 0.6151 0.1619 O25 0.8400 0.6652 0.5262 0.8412 0.6569 0.5282 O26 0.4948 0.6652 0.4738 0.5018 0.6569 0.4718 O27 0.1600 0.3348 0.4738 0.1588 0.3431 0.4718 O28 0.5052 0.3348 0.5262 0.4982 0.3431 0.5282 O29 0.0064 0.3332 0.0178 0.0064 0.3304 0.0127 O30 0.6604 0.3332 0.9822 0.6632 0.3304 0.9873 O31 0.9936 0.6668 0.9822 0.9936 0.6696 0.9873 O32 0.3396 0.6668 0.0178 0.3368 0.6696 0.0127 O33 0.0401 0.0000 0.2191 0.0731 0.0000 0.3543 O34 0.9599 0.0000 0.7809 0.9269 0.0000 0.6457 O35 0.5210 0.0000 0.7200 0.5276 0.0000 0.7066 O36 0.4790 0.0000 0.2800 0.4724 0.0000 0.2934 O37 0.0386 0.3478 0.6519 0.0486 0.3399 0.6492 O38 0.6135 0.3478 0.3481 0.6115 0.3399 0.3508 O39 0.9614 0.6522 0.3481 0.9514 0.6601 0.3508 O40 0.3865 0.6522 0.6519 0.3885 0.6601 0.6492 O41 0.6673 0.7169 0.1466 0.6740 0.7165 0.1820 O42 0.6157 0.7169 0.8534 0.6095 0.7165 0.8180 O43 0.3327 0.2831 0.8534 0.3260 0.2835 0.8180 O44 0.3843 0.2831 0.1466 0.3905 0.2835 0.1820 O45 0.8843 0.2710 0.6484 0.8901 0.2528 0.6797 O46 0.8447 0.2710 0.3516 0.8571 0.2528 0.3203 O47 0.1157 0.7290 0.3516 0.1099 0.7472 0.3203 O48 0.1553 0.7290 0.6484 0.1429 0.7472 0.6797 O49 0.0107 0.3720 0.3425 0.0149 0.3704 0.3405 O50 0.6174 0.3720 0.6575 0.6146 0.3704 0.6595 O51 0.9893 0.6280 0.6575 0.9851 0.6296 0.6595 O52 0.3826 0.6280 0.3425 0.3854 0.6296 0.3405 O53 0.6469 0.0000 0.8420 0.6454 0.0000 0.8419 O54 0.3531 0.0000 0.1580 0.3546 0.0000 0.1581 H1 0.0910 0.0000 0.2310 0.1136 0.0000 0.3050 H2 0.9090 0.0000 0.7690 0.8864 0.0000 0.6950 H3 0.0140 0.0000 0.3050 0.0918 0.0000 0.4520 H4 0.9860 0.0000 0.6950 0.9082 0.0000 0.5480 H5 0.5706 0.0000 0.7530 0.5745 0.0000 0.7514 H6 0.4294 0.0000 0.2470 0.4255 0.0000 0.2486 H7 0.5000 0.0000 0.8120 0.5006 0.0000 0.7837 H8 0.5000 0.0000 0.1880 0.4994 0.0000 0.2163 H9 0.0969 0.3000 0.7240 0.1015 0.3019 0.7243 H10 0.6031 0.3000 0.2760 0.5965 0.3019 0.2757 H11 0.9031 0.7000 0.2760 0.8985 0.6981 0.2757 H12 0.3969 0.7000 0.7240 0.4035 0.6981 0.7243 H13 0.0574 0.2498 0.6340 0.0630 0.2482 0.6332 H14 0.6928 0.2498 0.3660 0.6888 0.2482 0.3668 H15 0.9426 0.7502 0.3660 0.9370 0.7518 0.3668 H16 0.3072 0.7502 0.6340 0.3112 0.7518 0.6332 H17 0.7108 0.7300 0.1400 0.7186 0.7165 0.1471 H18 0.5592 0.7300 0.8600 0.5649 0.7165 0.8529 H19 0.2892 0.2700 0.8600 0.2814 0.2835 0.8529 H20 0.4408 0.2700 0.1400 0.4351 0.2835 0.1471 H21 0.6001 0.8078 0.1980 0.6536 0.7723 0.2711 H22 0.5921 0.8078 0.8020 0.5741 0.7723 0.7289 H23 0.3999 0.1922 0.8020 0.3464 0.2277 0.7289 H24 0.4079 0.1922 0.1980 0.4259 0.2277 0.2711 H25 0.9578 0.2136 0.6510 0.9623 0.1921 0.6785 H26 0.8286 0.2136 0.3490 0.8456 0.1921 0.3215 H27 0.0422 0.7864 0.3490 0.0377 0.8079 0.3215 H28 0.1714 0.7864 0.6510 0.1544 0.8079 0.6785 H29 0.8977 0.1878 0.6950 0.8949 0.1707 0.6651 H30 0.9145 0.1878 0.3050 0.9344 0.1707 0.3349 H31 0.1023 0.8122 0.3050 0.1051 0.8293 0.3349 H32 0.0855 0.8122 0.6950 0.0656 0.8293 0.6651 H33 0.0752 0.2508 0.3270 0.0812 0.2510 0.3314 H34 0.6740 0.2508 0.6730 0.6678 0.2510 0.6686 H35 0.9248 0.7492 0.6730 0.9188 0.7490 0.6686 H36 0.3260 0.7492 0.3270 0.3322 0.7490 0.3314 H37 0.9478 0.4100 0.2930 0.9598 0.3942 0.2876 H38 0.6422 0.4100 0.7070 0.6461 0.3942 0.7124 H39 0.0522 0.5900 0.7070 0.0402 0.6058 0.7124 H40 0.3578 0.5900 0.2930 0.3539 0.6058 0.2876 H41 0.6921 0.0000 0.8010 0.6895 0.0000 0.8054 H42 0.3079 0.0000 0.1990 0.3105 0.0000 0.1946 H43 0.6490 0.0000 0.9473 0.6518 0.0000 0.9424 H44 0.3510 0.0000 0.0527 0.3482 0.0000 0.0576 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0004 0.0000 -0.0003 0.0081 -0.0000 -0.0026 K2 -0.0004 0.0000 0.0003 -0.0081 -0.0000 0.0026 K3 0.0002 0.0000 -0.0003 0.0039 -0.0000 -0.0028 K4 -0.0002 0.0000 0.0003 -0.0039 -0.0000 0.0028 K5 0.0000 0.0004 -0.0002 0.0047 0.0033 -0.0018 K6 -0.0004 0.0004 0.0002 -0.0047 0.0033 0.0018 K7 -0.0000 -0.0004 0.0002 -0.0047 -0.0033 0.0018 K8 0.0004 -0.0004 -0.0002 0.0047 -0.0033 -0.0018 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 -0.0000 -0.0007 -0.0038 -0.0000 -0.0063 Mg6 0.0002 -0.0000 0.0007 0.0038 -0.0000 0.0063 Mg7 0.0002 0.0000 0.0007 0.0038 0.0000 0.0063 Mg8 -0.0002 0.0000 -0.0007 -0.0038 0.0000 -0.0063 S1 0.0004 -0.0006 -0.0002 0.0017 -0.0047 -0.0018 S2 0.0002 -0.0006 0.0002 -0.0017 -0.0047 0.0018 S3 -0.0004 0.0006 0.0002 -0.0017 0.0047 0.0018 S4 -0.0002 0.0006 -0.0002 0.0017 0.0047 -0.0018 S5 -0.0003 -0.0004 -0.0000 -0.0095 -0.0035 -0.0002 S6 0.0007 -0.0004 0.0000 0.0095 -0.0035 0.0002 S7 0.0003 0.0004 0.0000 0.0095 0.0035 0.0002 S8 -0.0007 0.0004 -0.0000 -0.0095 0.0035 -0.0002 Cl1 -0.0001 0.0000 0.0011 -0.0025 -0.0000 0.0106 Cl2 0.0001 0.0000 -0.0011 0.0025 -0.0000 -0.0106 Cl3 -0.0000 0.0000 -0.0007 0.0003 -0.0000 -0.0066 Cl4 0.0000 0.0000 0.0007 -0.0003 -0.0000 0.0066 Cl5 0.0000 -0.0004 -0.0002 -0.0029 -0.0030 -0.0023 Cl6 0.0003 -0.0004 0.0002 0.0029 -0.0030 0.0023 Cl7 -0.0000 0.0004 0.0002 0.0029 0.0030 0.0023 Cl8 -0.0003 0.0004 -0.0002 -0.0029 0.0030 -0.0023 O1 -0.0002 -0.0003 -0.0008 -0.0066 -0.0025 -0.0080 O2 0.0005 -0.0003 0.0008 0.0066 -0.0025 0.0080 O3 0.0002 0.0003 0.0008 0.0066 0.0025 0.0080 O4 -0.0005 0.0003 -0.0008 -0.0066 0.0025 -0.0080 O5 -0.0005 0.0014 0.0015 0.0024 0.0114 0.0139 O6 -0.0009 0.0014 -0.0015 -0.0024 0.0114 -0.0139 O7 0.0005 -0.0014 -0.0015 -0.0024 -0.0114 -0.0139 O8 0.0009 -0.0014 0.0015 0.0024 -0.0114 0.0139 O9 -0.0006 0.0011 -0.0005 -0.0014 0.0085 -0.0048 O10 -0.0004 0.0011 0.0005 0.0014 0.0085 0.0048 O11 0.0006 -0.0011 0.0005 0.0014 -0.0085 0.0048 O12 0.0004 -0.0011 -0.0005 -0.0014 -0.0085 -0.0048 O13 -0.0001 -0.0004 0.0002 -0.0047 -0.0028 0.0017 O14 0.0004 -0.0004 -0.0002 0.0047 -0.0028 -0.0017 O15 0.0001 0.0004 -0.0002 0.0047 0.0028 -0.0017 O16 -0.0004 0.0004 0.0002 -0.0047 0.0028 0.0017 O17 -0.0006 -0.0000 0.0003 -0.0134 -0.0003 0.0029 O18 0.0007 -0.0000 -0.0003 0.0134 -0.0003 -0.0029 O19 0.0006 0.0000 -0.0003 0.0134 0.0003 -0.0029 O20 -0.0007 0.0000 0.0003 -0.0134 0.0003 0.0029 O21 -0.0010 0.0007 0.0007 -0.0130 0.0053 0.0068 O22 0.0003 0.0007 -0.0007 0.0130 0.0053 -0.0068 O23 0.0010 -0.0007 -0.0007 0.0130 -0.0053 -0.0068 O24 -0.0003 -0.0007 0.0007 -0.0130 -0.0053 0.0068 O25 0.0003 -0.0000 0.0009 0.0044 -0.0002 0.0086 O26 -0.0002 -0.0000 -0.0009 -0.0044 -0.0002 -0.0086 O27 -0.0003 0.0000 -0.0009 -0.0044 0.0002 -0.0086 O28 0.0002 0.0000 0.0009 0.0044 0.0002 0.0086 O29 0.0003 0.0001 0.0004 0.0066 0.0007 0.0041 O30 -0.0004 0.0001 -0.0004 -0.0066 0.0007 -0.0041 O31 -0.0003 -0.0001 -0.0004 -0.0066 -0.0007 -0.0041 O32 0.0004 -0.0001 0.0004 0.0066 -0.0007 0.0041 O33 -0.0002 0.0000 0.0002 -0.0048 -0.0000 0.0017 O34 0.0002 0.0000 -0.0002 0.0048 -0.0000 -0.0017 O35 0.0009 0.0000 0.0005 0.0181 -0.0000 0.0049 maximum gradient = 0.0188 O36 -0.0009 0.0000 -0.0005 -0.0181 -0.0000 -0.0049 O37 -0.0003 0.0006 -0.0001 0.0012 0.0051 -0.0010 O38 -0.0004 0.0006 0.0001 -0.0012 0.0051 0.0010 O39 0.0003 -0.0006 0.0001 -0.0012 -0.0051 0.0010 O40 0.0004 -0.0006 -0.0001 0.0012 -0.0051 -0.0010 O41 0.0007 -0.0007 -0.0004 0.0079 -0.0054 -0.0042 O42 -0.0001 -0.0007 0.0004 -0.0079 -0.0054 0.0042 O43 -0.0007 0.0007 0.0004 -0.0079 0.0054 0.0042 O44 0.0001 0.0007 -0.0004 0.0079 0.0054 -0.0042 O45 -0.0004 0.0006 -0.0009 -0.0008 0.0046 -0.0083 O46 -0.0002 0.0006 0.0009 0.0008 0.0046 0.0083 O47 0.0004 -0.0006 0.0009 0.0008 -0.0046 0.0083 O48 0.0002 -0.0006 -0.0009 -0.0008 -0.0046 -0.0083 O49 -0.0001 0.0002 -0.0000 -0.0003 0.0019 -0.0002 O50 -0.0001 0.0002 0.0000 0.0003 0.0019 0.0002 O51 0.0001 -0.0002 0.0000 0.0003 -0.0019 0.0002 O52 0.0001 -0.0002 -0.0000 -0.0003 -0.0019 -0.0002 O53 0.0001 0.0000 0.0003 0.0010 -0.0000 0.0028 O54 -0.0001 0.0000 -0.0003 -0.0010 -0.0000 -0.0028 H1 -0.0007 0.0000 -0.0003 -0.0141 -0.0000 -0.0026 H2 0.0007 0.0000 0.0003 0.0141 -0.0000 0.0026 H3 -0.0004 0.0000 -0.0009 -0.0076 -0.0000 -0.0084 H4 0.0004 0.0000 0.0009 0.0076 -0.0000 0.0084 H5 0.0005 0.0000 -0.0008 0.0098 -0.0000 -0.0079 H6 -0.0005 0.0000 0.0008 -0.0098 -0.0000 0.0079 H7 -0.0005 0.0000 0.0004 -0.0096 -0.0000 0.0041 H8 0.0005 0.0000 -0.0004 0.0096 -0.0000 -0.0041 H9 -0.0005 0.0008 0.0004 -0.0018 0.0069 0.0038 H10 -0.0003 0.0008 -0.0004 0.0018 0.0069 -0.0038 H11 0.0005 -0.0008 -0.0004 0.0018 -0.0069 -0.0038 H12 0.0003 -0.0008 0.0004 -0.0018 -0.0069 0.0038 H13 0.0000 -0.0000 0.0000 0.0005 -0.0001 0.0004 H14 -0.0000 -0.0000 -0.0000 -0.0005 -0.0001 -0.0004 H15 -0.0000 0.0000 -0.0000 -0.0005 0.0001 -0.0004 H16 0.0000 0.0000 0.0000 0.0005 0.0001 0.0004 H17 -0.0003 -0.0002 0.0001 -0.0069 -0.0013 0.0006 H18 0.0004 -0.0002 -0.0001 0.0069 -0.0013 -0.0006 H19 0.0003 0.0002 -0.0001 0.0069 0.0013 -0.0006 H20 -0.0004 0.0002 0.0001 -0.0069 0.0013 0.0006 H21 -0.0005 0.0007 0.0008 -0.0042 0.0059 0.0076 H22 -0.0002 0.0007 -0.0008 0.0042 0.0059 -0.0076 H23 0.0005 -0.0007 -0.0008 0.0042 -0.0059 -0.0076 H24 0.0002 -0.0007 0.0008 -0.0042 -0.0059 0.0076 H25 -0.0004 0.0005 -0.0007 -0.0017 0.0040 -0.0063 H26 -0.0001 0.0005 0.0007 0.0017 0.0040 0.0063 H27 0.0004 -0.0005 0.0007 0.0017 -0.0040 0.0063 H28 0.0001 -0.0005 -0.0007 -0.0017 -0.0040 -0.0063 H29 0.0003 0.0005 0.0001 0.0100 0.0037 0.0006 H30 -0.0007 0.0005 -0.0001 -0.0100 0.0037 -0.0006 H31 -0.0003 -0.0005 -0.0001 -0.0100 -0.0037 -0.0006 H32 0.0007 -0.0005 0.0001 0.0100 -0.0037 0.0006 H33 -0.0001 0.0000 0.0003 -0.0017 0.0001 0.0027 H34 0.0001 0.0000 -0.0003 0.0017 0.0001 -0.0027 H35 0.0001 -0.0000 -0.0003 0.0017 -0.0001 -0.0027 H36 -0.0001 -0.0000 0.0003 -0.0017 -0.0001 0.0027 H37 0.0001 -0.0002 0.0003 -0.0014 -0.0019 0.0024 H38 0.0002 -0.0002 -0.0003 0.0014 -0.0019 -0.0024 H39 -0.0001 0.0002 -0.0003 0.0014 0.0019 -0.0024 H40 -0.0002 0.0002 0.0003 -0.0014 0.0019 0.0024 H41 0.0006 0.0000 -0.0001 0.0115 -0.0000 -0.0007 H42 -0.0006 0.0000 0.0001 -0.0115 -0.0000 0.0007 H43 0.0003 0.0000 -0.0005 0.0061 -0.0000 -0.0044 H44 -0.0003 0.0000 0.0005 -0.0061 -0.0000 0.0044 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.024 5.997 0.191 8.212 K2 2.024 5.997 0.191 8.212 K3 2.051 6.052 0.267 8.370 K4 2.051 6.052 0.267 8.370 K5 2.029 6.012 0.213 8.254 K6 2.029 6.012 0.213 8.254 K7 2.029 6.012 0.213 8.254 K8 2.029 6.012 0.213 8.254 Mg1 0.240 0.364 0.241 0.846 Mg2 0.249 0.369 0.244 0.862 Mg3 0.250 0.380 0.248 0.877 Mg4 0.250 0.380 0.248 0.877 Mg5 0.241 0.361 0.237 0.839 Mg6 0.241 0.361 0.237 0.839 Mg7 0.241 0.361 0.237 0.839 Mg8 0.241 0.361 0.237 0.839 S1 1.047 1.896 0.818 3.761 S2 1.047 1.896 0.818 3.761 S3 1.047 1.896 0.818 3.761 S4 1.047 1.896 0.818 3.761 S5 1.048 1.899 0.823 3.770 S6 1.048 1.899 0.823 3.770 S7 1.048 1.899 0.823 3.770 S8 1.048 1.899 0.823 3.770 Cl1 1.318 2.856 0.003 4.177 Cl2 1.318 2.856 0.003 4.177 Cl3 1.318 2.852 0.003 4.172 Cl4 1.318 2.852 0.003 4.172 Cl5 1.317 2.854 0.002 4.174 Cl6 1.317 2.854 0.002 4.174 Cl7 1.317 2.854 0.002 4.174 Cl8 1.317 2.854 0.002 4.174 O1 1.258 2.927 0.015 4.200 O2 1.258 2.927 0.015 4.200 O3 1.258 2.927 0.015 4.200 O4 1.258 2.927 0.015 4.200 O5 1.262 2.925 0.016 4.203 O6 1.262 2.925 0.016 4.203 O7 1.262 2.925 0.016 4.203 O8 1.262 2.925 0.016 4.203 O9 1.260 2.918 0.015 4.193 O10 1.260 2.918 0.015 4.193 O11 1.260 2.918 0.015 4.193 O12 1.260 2.918 0.015 4.193 O13 1.256 2.917 0.013 4.187 O14 1.256 2.917 0.013 4.187 O15 1.256 2.917 0.013 4.187 O16 1.256 2.917 0.013 4.187 O17 1.253 2.935 0.013 4.201 O18 1.253 2.935 0.013 4.201 O19 1.253 2.935 0.013 4.201 O20 1.253 2.935 0.013 4.201 O21 1.260 2.920 0.014 4.194 O22 1.260 2.920 0.014 4.194 O23 1.260 2.920 0.014 4.194 O24 1.260 2.920 0.014 4.194 O25 1.258 2.921 0.014 4.194 O26 1.258 2.921 0.014 4.194 O27 1.258 2.921 0.014 4.194 O28 1.258 2.921 0.014 4.194 O29 1.269 2.896 0.017 4.183 O30 1.269 2.896 0.017 4.183 O31 1.269 2.896 0.017 4.183 O32 1.269 2.896 0.017 4.183 O33 1.242 2.953 0.013 4.207 O34 1.242 2.953 0.013 4.207 O35 1.231 2.993 0.012 4.235 O36 1.231 2.993 0.012 4.235 O37 1.237 2.972 0.012 4.220 O38 1.237 2.972 0.012 4.220 O39 1.237 2.972 0.012 4.220 O40 1.237 2.972 0.012 4.220 O41 1.242 2.962 0.013 4.218 O42 1.242 2.962 0.013 4.218 O43 1.242 2.962 0.013 4.218 O44 1.242 2.962 0.013 4.218 O45 1.232 2.985 0.012 4.229 O46 1.232 2.985 0.012 4.229 O47 1.232 2.985 0.012 4.229 O48 1.232 2.985 0.012 4.229 O49 1.232 2.985 0.012 4.229 O50 1.232 2.985 0.012 4.229 O51 1.232 2.985 0.012 4.229 O52 1.232 2.985 0.012 4.229 O53 1.238 2.963 0.013 4.213 O54 1.238 2.963 0.013 4.213 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.146 0.006 0.000 0.152 H4 0.146 0.006 0.000 0.152 H5 0.139 0.006 0.000 0.146 H6 0.139 0.006 0.000 0.146 H7 0.155 0.006 0.000 0.162 H8 0.155 0.006 0.000 0.162 H9 0.142 0.006 0.000 0.148 H10 0.142 0.006 0.000 0.148 H11 0.142 0.006 0.000 0.148 H12 0.142 0.006 0.000 0.148 H13 0.150 0.006 0.000 0.156 H14 0.150 0.006 0.000 0.156 H15 0.150 0.006 0.000 0.156 H16 0.150 0.006 0.000 0.156 H17 0.147 0.006 0.000 0.153 H18 0.147 0.006 0.000 0.153 H19 0.147 0.006 0.000 0.153 H20 0.147 0.006 0.000 0.153 H21 0.152 0.006 0.000 0.158 H22 0.152 0.006 0.000 0.158 H23 0.152 0.006 0.000 0.158 H24 0.152 0.006 0.000 0.158 H25 0.152 0.006 0.000 0.158 H26 0.152 0.006 0.000 0.158 H27 0.152 0.006 0.000 0.158 H28 0.152 0.006 0.000 0.158 H29 0.145 0.006 0.000 0.151 H30 0.145 0.006 0.000 0.151 H31 0.145 0.006 0.000 0.151 H32 0.145 0.006 0.000 0.151 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 0.144 0.006 0.000 0.150 H38 0.144 0.006 0.000 0.150 H39 0.144 0.006 0.000 0.150 H40 0.144 0.006 0.000 0.150 H41 0.148 0.006 0.000 0.155 H42 0.148 0.006 0.000 0.155 H43 0.150 0.006 0.000 0.156 H44 0.150 0.006 0.000 0.156 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.754 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.301 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.454 eV with respect to the Fermi level. The center of the gap is located at 2.076480 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 18 January 2023 at 11:05:28 CST after 407714 s (113:15:14) Entire job completed on Wed 18 January 2023 at 11:05:28 CST after 407715 s (113:15:15) and running 1 tasks.