[Sun Jan 29 08:24:09 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 'accurate' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. Explicit k-mesh of 3x2x2 used This corresponds to actual k-spacings of 0.168 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 8 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -690.935013 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.561873 eV Van der Waals: -13.373140 eV Initial VASP energy: -686.353870 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -4.581143 eV gained after 284 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -345.467506 -690.935013 eV = -33332.539 -66665.078 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 -0.243124 19.431076 -1.2 b 12.737192 -0.226101 12.511091 -1.8 c 9.491400 -0.210647 9.280753 -2.2 alpha 93.767046 -0.364645 93.402401 -0.4 beta 94.880000 -0.496891 94.383109 -0.5 gamma 39.437940 -0.384082 39.053859 -1.0 Volume 1505.438919 -88.083828 1417.355091 -5.9 Density: 2.291 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: -5.000 MPa = -50.000 bar XX YY ZZ YZ XZ XY Stress: -11.191 12.318 13.828 -0.000 -5.787 -0.000 MPa = -111.910 123.180 138.280 -0.000 -57.870 -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 0.7002 0.0000 0.4307 K2 0.3085 0.0000 0.5806 0.2998 0.0000 0.5693 K3 0.1927 0.0000 0.9394 0.1902 0.0000 0.9216 K4 0.8073 0.0000 0.0606 0.8098 0.0000 0.0784 K5 0.8883 0.6127 0.8477 0.8802 0.6296 0.8446 K6 0.4991 0.6127 0.1523 0.4902 0.6296 0.1554 K7 0.1117 0.3873 0.1523 0.1198 0.3704 0.1554 K8 0.5009 0.3873 0.8477 0.5098 0.3704 0.8446 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 0.7479 0.5069 0.2498 Mg6 0.7514 0.4970 0.7518 0.7451 0.5069 0.7502 Mg7 0.2484 0.5030 0.7518 0.2521 0.4931 0.7502 Mg8 0.2486 0.5030 0.2482 0.2549 0.4931 0.2498 S1 0.7659 0.6625 0.5170 0.7640 0.6675 0.5162 S2 0.5716 0.6625 0.4830 0.5685 0.6675 0.4838 S3 0.2341 0.3375 0.4830 0.2360 0.3325 0.4838 S4 0.4284 0.3375 0.5170 0.4315 0.3325 0.5162 S5 0.7340 0.3350 0.9865 0.7308 0.3415 0.9881 S6 0.9310 0.3350 0.0135 0.9277 0.3415 0.0119 S7 0.2660 0.6650 0.0135 0.2692 0.6585 0.0119 S8 0.0690 0.6650 0.9865 0.0723 0.6585 0.9881 Cl1 0.2124 0.0000 0.2735 0.2082 0.0000 0.2627 Cl2 0.7876 0.0000 0.7265 0.7918 0.0000 0.7373 Cl3 0.1397 0.0000 0.6230 0.1336 0.0000 0.5984 Cl4 0.8603 0.0000 0.3770 0.8664 0.0000 0.4016 Cl5 0.7892 0.7796 0.1356 0.7971 0.7773 0.1508 Cl6 0.4312 0.7796 0.8644 0.4256 0.7773 0.8492 Cl7 0.2108 0.2204 0.8644 0.2029 0.2227 0.8492 Cl8 0.5688 0.2204 0.1356 0.5744 0.2227 0.1508 O1 0.8387 0.4653 0.9154 0.8248 0.4886 0.9251 O2 0.6959 0.4653 0.0846 0.6865 0.4886 0.0749 O3 0.1613 0.5347 0.0846 0.1752 0.5114 0.0749 O4 0.3041 0.5347 0.9154 0.3135 0.5114 0.9251 O5 0.8028 0.5369 0.4142 0.8129 0.5201 0.4260 O6 0.6603 0.5369 0.5858 0.6670 0.5201 0.5740 O7 0.1972 0.4631 0.5858 0.1871 0.4799 0.5740 O8 0.3397 0.4631 0.4142 0.3330 0.4799 0.4260 O9 0.7630 0.6243 0.6575 0.7495 0.6490 0.6625 O10 0.6127 0.6243 0.3425 0.6015 0.6490 0.3375 O11 0.2370 0.3757 0.3425 0.2505 0.3510 0.3375 O12 0.3873 0.3757 0.6575 0.3985 0.3510 0.6625 O13 0.6594 0.8282 0.4714 0.6592 0.8269 0.4469 O14 0.5124 0.8282 0.5286 0.5139 0.8269 0.5531 O15 0.3406 0.1718 0.5286 0.3408 0.1731 0.5531 O16 0.4876 0.1718 0.4714 0.4861 0.1731 0.4469 O17 0.9853 0.1727 0.9631 0.9790 0.1812 0.9463 O18 0.8420 0.1727 0.0369 0.8397 0.1812 0.0537 O19 0.0147 0.8273 0.0369 0.0210 0.8188 0.0537 O20 0.1580 0.8273 0.9631 0.1603 0.8188 0.9463 O21 0.8922 0.3686 0.1564 0.8972 0.3609 0.1622 O22 0.7392 0.3686 0.8436 0.7419 0.3609 0.8378 O23 0.1078 0.6314 0.8436 0.1028 0.6391 0.8378 O24 0.2608 0.6314 0.1564 0.2581 0.6391 0.1622 O25 0.8400 0.6652 0.5262 0.8370 0.6752 0.5270 O26 0.4948 0.6652 0.4738 0.4878 0.6752 0.4730 O27 0.1600 0.3348 0.4738 0.1630 0.3248 0.4730 O28 0.5052 0.3348 0.5262 0.5122 0.3248 0.5270 O29 0.0064 0.3332 0.0178 0.0042 0.3392 0.0093 O30 0.6604 0.3332 0.9822 0.6565 0.3392 0.9907 O31 0.9936 0.6668 0.9822 0.9958 0.6608 0.9907 O32 0.3396 0.6668 0.0178 0.3435 0.6608 0.0093 O33 0.0401 0.0000 0.2191 0.0426 0.0000 0.2130 O34 0.9599 0.0000 0.7809 0.9574 0.0000 0.7870 O35 0.5210 0.0000 0.7200 0.5327 0.0000 0.7117 O36 0.4790 0.0000 0.2800 0.4673 0.0000 0.2883 O37 0.0386 0.3478 0.6519 0.0294 0.3484 0.6475 O38 0.6135 0.3478 0.3481 0.6222 0.3484 0.3525 O39 0.9614 0.6522 0.3481 0.9706 0.6516 0.3525 O40 0.3865 0.6522 0.6519 0.3778 0.6516 0.6475 O41 0.6673 0.7169 0.1466 0.6781 0.7166 0.1425 O42 0.6157 0.7169 0.8534 0.6054 0.7166 0.8575 O43 0.3327 0.2831 0.8534 0.3219 0.2834 0.8575 O44 0.3843 0.2831 0.1466 0.3946 0.2834 0.1425 O45 0.8843 0.2710 0.6484 0.8845 0.2958 0.6465 O46 0.8447 0.2710 0.3516 0.8197 0.2958 0.3535 O47 0.1157 0.7290 0.3516 0.1155 0.7042 0.3535 O48 0.1553 0.7290 0.6484 0.1803 0.7042 0.6465 O49 0.0107 0.3720 0.3425 0.0099 0.3739 0.3363 O50 0.6174 0.3720 0.6575 0.6162 0.3739 0.6637 O51 0.9893 0.6280 0.6575 0.9901 0.6261 0.6637 O52 0.3826 0.6280 0.3425 0.3838 0.6261 0.3363 O53 0.6469 0.0000 0.8420 0.6538 0.0000 0.8596 O54 0.3531 0.0000 0.1580 0.3462 0.0000 0.1404 H1 0.0910 0.0000 0.2310 0.0928 0.0000 0.2365 H2 0.9090 0.0000 0.7690 0.9072 0.0000 0.7635 H3 0.0140 0.0000 0.3050 0.0216 0.0000 0.3048 H4 0.9860 0.0000 0.6950 0.9784 0.0000 0.6952 H5 0.5706 0.0000 0.7530 0.5792 0.0000 0.7639 H6 0.4294 0.0000 0.2470 0.4208 0.0000 0.2361 H7 0.5000 0.0000 0.8120 0.5000 0.0000 0.7856 H8 0.5000 0.0000 0.1880 0.5000 0.0000 0.2144 H9 0.0969 0.3000 0.7240 0.0867 0.3055 0.7229 H10 0.6031 0.3000 0.2760 0.6078 0.3055 0.2771 H11 0.9031 0.7000 0.2760 0.9133 0.6945 0.2771 H12 0.3969 0.7000 0.7240 0.3922 0.6945 0.7229 H13 0.0574 0.2498 0.6340 0.0529 0.2469 0.6164 H14 0.6928 0.2498 0.3660 0.7002 0.2469 0.3836 H15 0.9426 0.7502 0.3660 0.9471 0.7531 0.3836 H16 0.3072 0.7502 0.6340 0.2998 0.7531 0.6164 H17 0.7108 0.7300 0.1400 0.7157 0.6689 0.0506 H18 0.5592 0.7300 0.8600 0.6153 0.6689 0.9494 H19 0.2892 0.2700 0.8600 0.2843 0.3311 0.9494 H20 0.4408 0.2700 0.1400 0.3847 0.3311 0.0506 H21 0.6001 0.8078 0.1980 0.7013 0.7592 0.1870 H22 0.5921 0.8078 0.8020 0.5395 0.7592 0.8130 H23 0.3999 0.1922 0.8020 0.2987 0.2408 0.8130 H24 0.4079 0.1922 0.1980 0.4605 0.2408 0.1870 H25 0.9578 0.2136 0.6510 0.8906 0.3259 0.5571 H26 0.8286 0.2136 0.3490 0.7835 0.3259 0.4429 H27 0.0422 0.7864 0.3490 0.1094 0.6741 0.4429 H28 0.1714 0.7864 0.6510 0.2165 0.6741 0.5571 H29 0.8977 0.1878 0.6950 0.9567 0.2115 0.6967 H30 0.9145 0.1878 0.3050 0.8319 0.2115 0.3033 H31 0.1023 0.8122 0.3050 0.0433 0.7885 0.3033 H32 0.0855 0.8122 0.6950 0.1681 0.7885 0.6967 H33 0.0752 0.2508 0.3270 0.0758 0.2492 0.3272 H34 0.6740 0.2508 0.6730 0.6750 0.2492 0.6728 H35 0.9248 0.7492 0.6730 0.9242 0.7508 0.6728 H36 0.3260 0.7492 0.3270 0.3250 0.7508 0.3272 H37 0.9478 0.4100 0.2930 0.9508 0.4007 0.2874 H38 0.6422 0.4100 0.7070 0.6485 0.4007 0.7126 H39 0.0522 0.5900 0.7070 0.0492 0.5993 0.7126 H40 0.3578 0.5900 0.2930 0.3515 0.5993 0.2874 H41 0.6921 0.0000 0.8010 0.7009 0.0000 0.8253 H42 0.3079 0.0000 0.1990 0.2991 0.0000 0.1747 H43 0.6490 0.0000 0.9473 0.6582 0.0000 0.9658 H44 0.3510 0.0000 0.0527 0.3418 0.0000 0.0342 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 -0.0002 -0.0026 0.0000 -0.0022 K2 0.0001 0.0000 0.0002 0.0026 0.0000 0.0022 K3 0.0001 0.0000 0.0001 0.0009 0.0000 0.0014 K4 -0.0001 0.0000 -0.0001 -0.0009 0.0000 -0.0014 K5 0.0002 0.0001 0.0001 0.0048 0.0009 0.0009 K6 -0.0003 0.0001 -0.0001 -0.0048 0.0009 -0.0009 K7 -0.0002 -0.0001 -0.0001 -0.0048 -0.0009 -0.0009 K8 0.0003 -0.0001 0.0001 0.0048 -0.0009 0.0009 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 0.0006 -0.0014 -0.0004 -0.0018 -0.0110 -0.0035 Mg6 0.0008 -0.0014 0.0004 0.0018 -0.0110 0.0035 Mg7 -0.0006 0.0014 0.0004 0.0018 0.0110 0.0035 Mg8 -0.0008 0.0014 -0.0004 -0.0018 0.0110 -0.0035 S1 -0.0003 0.0013 -0.0006 0.0066 0.0106 -0.0056 S2 -0.0010 0.0013 0.0006 -0.0066 0.0106 0.0056 S3 0.0003 -0.0013 0.0006 -0.0066 -0.0106 0.0056 S4 0.0010 -0.0013 -0.0006 0.0066 -0.0106 -0.0056 S5 0.0001 -0.0008 0.0002 -0.0059 -0.0062 0.0020 S6 0.0007 -0.0008 -0.0002 0.0059 -0.0062 -0.0020 S7 -0.0001 0.0008 -0.0002 0.0059 0.0062 -0.0020 S8 -0.0007 0.0008 0.0002 -0.0059 0.0062 0.0020 Cl1 0.0000 0.0000 0.0006 0.0004 0.0000 0.0061 Cl2 -0.0000 0.0000 -0.0006 -0.0004 0.0000 -0.0061 Cl3 -0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0016 Cl4 0.0000 0.0000 0.0002 0.0002 0.0000 0.0016 Cl5 0.0002 -0.0004 0.0001 0.0009 -0.0029 0.0007 Cl6 0.0001 -0.0004 -0.0001 -0.0009 -0.0029 -0.0007 Cl7 -0.0002 0.0004 -0.0001 -0.0009 0.0029 -0.0007 Cl8 -0.0001 0.0004 0.0001 0.0009 0.0029 0.0007 O1 -0.0007 0.0008 -0.0003 -0.0047 0.0068 -0.0032 O2 -0.0002 0.0008 0.0003 0.0047 0.0068 0.0032 O3 0.0007 -0.0008 0.0003 0.0047 -0.0068 0.0032 O4 0.0002 -0.0008 -0.0003 -0.0047 -0.0068 -0.0032 O5 -0.0004 0.0009 0.0018 -0.0004 0.0077 0.0167 O6 -0.0005 0.0009 -0.0018 0.0004 0.0077 -0.0167 O7 0.0004 -0.0009 -0.0018 0.0004 -0.0077 -0.0167 O8 0.0005 -0.0009 0.0018 -0.0004 -0.0077 0.0167 O9 0.0004 -0.0009 -0.0015 -0.0000 -0.0072 -0.0139 O10 0.0005 -0.0009 0.0015 0.0000 -0.0072 0.0139 O11 -0.0004 0.0009 0.0015 0.0000 0.0072 0.0139 O12 -0.0005 0.0009 -0.0015 -0.0000 0.0072 -0.0139 O13 -0.0014 0.0011 -0.0005 -0.0163 0.0086 -0.0050 O14 0.0003 0.0011 0.0005 0.0163 0.0086 0.0050 O15 0.0014 -0.0011 0.0005 0.0163 -0.0086 0.0050 O16 -0.0003 -0.0011 -0.0005 -0.0163 -0.0086 -0.0050 O17 0.0000 -0.0012 0.0001 -0.0116 -0.0100 0.0007 O18 0.0012 -0.0012 -0.0001 0.0116 -0.0100 -0.0007 O19 -0.0000 0.0012 -0.0001 0.0116 0.0100 -0.0007 O20 -0.0012 0.0012 0.0001 -0.0116 0.0100 0.0007 O21 -0.0004 0.0003 0.0000 -0.0044 0.0027 0.0003 O22 0.0001 0.0003 -0.0000 0.0044 0.0027 -0.0003 O23 0.0004 -0.0003 -0.0000 0.0044 -0.0027 -0.0003 O24 -0.0001 -0.0003 0.0000 -0.0044 -0.0027 0.0003 O25 0.0015 -0.0020 -0.0001 0.0103 -0.0165 -0.0010 maximum gradient = 0.0195 O26 0.0005 -0.0020 0.0001 -0.0103 -0.0165 0.0010 O27 -0.0015 0.0020 0.0001 -0.0103 0.0165 0.0010 O28 -0.0005 0.0020 -0.0001 0.0103 0.0165 -0.0010 O29 0.0005 0.0008 0.0003 0.0168 0.0062 0.0032 O30 -0.0012 0.0008 -0.0003 -0.0168 0.0062 -0.0032 O31 -0.0005 -0.0008 -0.0003 -0.0168 -0.0062 -0.0032 O32 0.0012 -0.0008 0.0003 0.0168 -0.0062 0.0032 O33 -0.0001 0.0000 -0.0000 -0.0019 0.0000 -0.0004 O34 0.0001 0.0000 0.0000 0.0019 0.0000 0.0004 O35 0.0004 0.0000 0.0018 0.0072 0.0000 0.0167 O36 -0.0004 0.0000 -0.0018 -0.0072 0.0000 -0.0167 O37 -0.0002 0.0005 -0.0000 0.0007 0.0040 -0.0001 O38 -0.0003 0.0005 0.0000 -0.0007 0.0040 0.0001 O39 0.0002 -0.0005 0.0000 -0.0007 -0.0040 0.0001 O40 0.0003 -0.0005 -0.0000 0.0007 -0.0040 -0.0001 O41 -0.0002 -0.0005 0.0003 -0.0087 -0.0041 0.0025 O42 0.0007 -0.0005 -0.0003 0.0087 -0.0041 -0.0025 O43 0.0002 0.0005 -0.0003 0.0087 0.0041 -0.0025 O44 -0.0007 0.0005 0.0003 -0.0087 0.0041 0.0025 O45 -0.0005 0.0013 -0.0003 0.0043 0.0107 -0.0031 O46 -0.0009 0.0013 0.0003 -0.0043 0.0107 0.0031 O47 0.0005 -0.0013 0.0003 -0.0043 -0.0107 0.0031 O48 0.0009 -0.0013 -0.0003 0.0043 -0.0107 -0.0031 O49 -0.0003 0.0007 0.0004 -0.0003 0.0055 0.0037 O50 -0.0003 0.0007 -0.0004 0.0003 0.0055 -0.0037 O51 0.0003 -0.0007 -0.0004 0.0003 -0.0055 -0.0037 O52 0.0003 -0.0007 0.0004 -0.0003 -0.0055 0.0037 O53 -0.0003 0.0000 -0.0003 -0.0056 0.0000 -0.0026 O54 0.0003 0.0000 0.0003 0.0056 0.0000 0.0026 H1 -0.0002 0.0000 0.0003 -0.0045 0.0000 0.0025 H2 0.0002 0.0000 -0.0003 0.0045 0.0000 -0.0025 H3 -0.0001 0.0000 -0.0004 -0.0023 0.0000 -0.0037 H4 0.0001 0.0000 0.0004 0.0023 0.0000 0.0037 H5 0.0007 0.0000 -0.0011 0.0140 0.0000 -0.0107 H6 -0.0007 0.0000 0.0011 -0.0140 0.0000 0.0107 H7 -0.0007 0.0000 0.0002 -0.0148 0.0000 0.0019 H8 0.0007 0.0000 -0.0002 0.0148 0.0000 -0.0019 H9 -0.0001 0.0001 0.0000 -0.0022 0.0005 0.0003 H10 0.0001 0.0001 -0.0000 0.0022 0.0005 -0.0003 H11 0.0001 -0.0001 -0.0000 0.0022 -0.0005 -0.0003 H12 -0.0001 -0.0001 0.0000 -0.0022 -0.0005 0.0003 H13 -0.0000 0.0001 0.0003 0.0008 0.0010 0.0029 H14 -0.0001 0.0001 -0.0003 -0.0008 0.0010 -0.0029 H15 0.0000 -0.0001 -0.0003 -0.0008 -0.0010 -0.0029 H16 0.0001 -0.0001 0.0003 0.0008 -0.0010 0.0029 H17 -0.0002 0.0002 -0.0002 -0.0015 0.0013 -0.0023 H18 0.0000 0.0002 0.0002 0.0015 0.0013 0.0023 H19 0.0002 -0.0002 0.0002 0.0015 -0.0013 0.0023 H20 -0.0000 -0.0002 -0.0002 -0.0015 -0.0013 -0.0023 H21 0.0002 -0.0001 0.0003 0.0023 -0.0010 0.0026 H22 -0.0001 -0.0001 -0.0003 -0.0023 -0.0010 -0.0026 H23 -0.0002 0.0001 -0.0003 -0.0023 0.0010 -0.0026 H24 0.0001 0.0001 0.0003 0.0023 0.0010 0.0026 H25 0.0000 0.0002 0.0003 0.0024 0.0015 0.0028 H26 -0.0002 0.0002 -0.0003 -0.0024 0.0015 -0.0028 H27 -0.0000 -0.0002 -0.0003 -0.0024 -0.0015 -0.0028 H28 0.0002 -0.0002 0.0003 0.0024 -0.0015 0.0028 H29 0.0002 0.0001 -0.0019 0.0061 0.0008 -0.0183 H30 -0.0003 0.0001 0.0019 -0.0061 0.0008 0.0183 H31 -0.0002 -0.0001 0.0019 -0.0061 -0.0008 0.0183 H32 0.0003 -0.0001 -0.0019 0.0061 -0.0008 -0.0183 H33 -0.0002 0.0001 0.0002 -0.0039 0.0009 0.0017 H34 0.0001 0.0001 -0.0002 0.0039 0.0009 -0.0017 H35 0.0002 -0.0001 -0.0002 0.0039 -0.0009 -0.0017 H36 -0.0001 -0.0001 0.0002 -0.0039 -0.0009 0.0017 H37 0.0006 -0.0007 0.0004 0.0048 -0.0059 0.0033 H38 0.0001 -0.0007 -0.0004 -0.0048 -0.0059 -0.0033 H39 -0.0006 0.0007 -0.0004 -0.0048 0.0059 -0.0033 H40 -0.0001 0.0007 0.0004 0.0048 0.0059 0.0033 H41 -0.0002 0.0000 0.0005 -0.0038 0.0000 0.0046 H42 0.0002 0.0000 -0.0005 0.0038 0.0000 -0.0046 H43 0.0003 0.0000 -0.0012 0.0069 0.0000 -0.0109 H44 -0.0003 0.0000 0.0012 -0.0069 0.0000 0.0109 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.061 6.074 0.301 8.435 K2 2.061 6.074 0.301 8.435 K3 2.078 6.107 0.343 8.528 K4 2.078 6.107 0.343 8.528 K5 2.060 6.082 0.314 8.456 K6 2.060 6.082 0.314 8.456 K7 2.060 6.082 0.314 8.456 K8 2.060 6.082 0.314 8.456 Mg1 0.271 0.433 0.299 1.004 Mg2 0.255 0.397 0.270 0.922 Mg3 0.278 0.440 0.297 1.015 Mg4 0.278 0.440 0.297 1.015 Mg5 0.267 0.412 0.275 0.954 Mg6 0.267 0.412 0.275 0.954 Mg7 0.267 0.412 0.275 0.954 Mg8 0.267 0.412 0.275 0.954 S1 1.050 1.916 0.842 3.808 S2 1.050 1.916 0.842 3.808 S3 1.050 1.916 0.842 3.808 S4 1.050 1.916 0.842 3.808 S5 1.050 1.911 0.832 3.793 S6 1.050 1.911 0.832 3.793 S7 1.050 1.911 0.832 3.793 S8 1.050 1.911 0.832 3.793 Cl1 1.319 2.865 0.004 4.188 Cl2 1.319 2.865 0.004 4.188 Cl3 1.319 2.854 0.003 4.176 Cl4 1.319 2.854 0.003 4.176 Cl5 1.318 2.871 0.004 4.193 Cl6 1.318 2.871 0.004 4.193 Cl7 1.318 2.871 0.004 4.193 Cl8 1.318 2.871 0.004 4.193 O1 1.260 2.932 0.014 4.207 O2 1.260 2.932 0.014 4.207 O3 1.260 2.932 0.014 4.207 O4 1.260 2.932 0.014 4.207 O5 1.263 2.929 0.015 4.206 O6 1.263 2.929 0.015 4.206 O7 1.263 2.929 0.015 4.206 O8 1.263 2.929 0.015 4.206 O9 1.264 2.934 0.016 4.214 O10 1.264 2.934 0.016 4.214 O11 1.264 2.934 0.016 4.214 O12 1.264 2.934 0.016 4.214 O13 1.264 2.935 0.016 4.215 O14 1.264 2.935 0.016 4.215 O15 1.264 2.935 0.016 4.215 O16 1.264 2.935 0.016 4.215 O17 1.260 2.931 0.015 4.206 O18 1.260 2.931 0.015 4.206 O19 1.260 2.931 0.015 4.206 O20 1.260 2.931 0.015 4.206 O21 1.263 2.927 0.015 4.205 O22 1.263 2.927 0.015 4.205 O23 1.263 2.927 0.015 4.205 O24 1.263 2.927 0.015 4.205 O25 1.260 2.937 0.015 4.212 O26 1.260 2.937 0.015 4.212 O27 1.260 2.937 0.015 4.212 O28 1.260 2.937 0.015 4.212 O29 1.271 2.905 0.018 4.194 O30 1.271 2.905 0.018 4.194 O31 1.271 2.905 0.018 4.194 O32 1.271 2.905 0.018 4.194 O33 1.233 2.991 0.013 4.236 O34 1.233 2.991 0.013 4.236 O35 1.231 3.005 0.012 4.248 O36 1.231 3.005 0.012 4.248 O37 1.240 2.976 0.012 4.228 O38 1.240 2.976 0.012 4.228 O39 1.240 2.976 0.012 4.228 O40 1.240 2.976 0.012 4.228 O41 1.244 2.972 0.013 4.229 O42 1.244 2.972 0.013 4.229 O43 1.244 2.972 0.013 4.229 O44 1.244 2.972 0.013 4.229 O45 1.239 2.985 0.013 4.237 O46 1.239 2.985 0.013 4.237 O47 1.239 2.985 0.013 4.237 O48 1.239 2.985 0.013 4.237 O49 1.234 2.997 0.012 4.243 O50 1.234 2.997 0.012 4.243 O51 1.234 2.997 0.012 4.243 O52 1.234 2.997 0.012 4.243 O53 1.241 2.965 0.013 4.219 O54 1.241 2.965 0.013 4.219 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.154 0.006 0.000 0.160 H4 0.154 0.006 0.000 0.160 H5 0.143 0.006 0.000 0.150 H6 0.143 0.006 0.000 0.150 H7 0.155 0.006 0.000 0.161 H8 0.155 0.006 0.000 0.161 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 0.147 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 0.147 0.006 0.000 0.153 H22 0.147 0.006 0.000 0.153 H23 0.147 0.006 0.000 0.153 H24 0.147 0.006 0.000 0.153 H25 0.149 0.006 0.000 0.155 H26 0.149 0.006 0.000 0.155 H27 0.149 0.006 0.000 0.155 H28 0.149 0.006 0.000 0.155 H29 0.150 0.006 0.000 0.157 H30 0.150 0.006 0.000 0.157 H31 0.150 0.006 0.000 0.157 H32 0.150 0.006 0.000 0.157 H33 0.147 0.006 0.000 0.154 H34 0.147 0.006 0.000 0.154 H35 0.147 0.006 0.000 0.154 H36 0.147 0.006 0.000 0.154 H37 0.145 0.006 0.000 0.151 H38 0.145 0.006 0.000 0.151 H39 0.145 0.006 0.000 0.151 H40 0.145 0.006 0.000 0.151 H41 0.147 0.006 0.000 0.153 H42 0.147 0.006 0.000 0.153 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 5.200 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.247 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.953 eV with respect to the Fermi level. The center of the gap is located at 2.353257 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 01 February 2023 at 00:59:08 CST after 232495 s (64:34:55) Entire job completed on Wed 01 February 2023 at 00:59:08 CST after 232495 s (64:34:55) and running 1 tasks.