[Wed Jan 18 16:50:38 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+D3 approach of S. Grimme with zero-damping). 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 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 500.00 eV VASP energy: -688.936002 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -676.827352 eV Van der Waals: -12.108650 eV Initial VASP energy: -685.869250 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.066752 eV gained after 322 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.468001 -688.936002 eV = -33236.101 -66472.203 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.320300 19.994500 1.6 b 12.737192 0.113779 12.850971 0.9 c 9.491400 0.217376 9.708776 2.3 alpha 93.767046 0.534599 94.301645 0.6 beta 94.880000 0.652954 95.532954 0.7 gamma 39.437940 -0.510048 38.927893 -1.3 Volume 1505.438919 54.755902 1560.194820 3.6 Density: 2.081 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: -4.000 MPa = -40.000 bar XX YY ZZ YZ XZ XY Stress: 2.494 2.333 7.769 -0.000 3.362 -0.000 MPa = 24.940 23.330 77.690 -0.000 33.620 -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 0.6886 0.0000 0.4197 K2 0.3085 0.0000 0.5806 0.3114 0.0000 0.5803 K3 0.1927 0.0000 0.9394 0.1921 0.0000 0.9398 K4 0.8073 0.0000 0.0606 0.8079 0.0000 0.0602 K5 0.8883 0.6127 0.8477 0.8860 0.6133 0.8471 K6 0.4991 0.6127 0.1523 0.5007 0.6133 0.1529 K7 0.1117 0.3873 0.1523 0.1140 0.3867 0.1529 K8 0.5009 0.3873 0.8477 0.4993 0.3867 0.8471 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 0.7560 0.4887 0.2488 Mg6 0.7514 0.4970 0.7518 0.7553 0.4887 0.7512 Mg7 0.2484 0.5030 0.7518 0.2440 0.5113 0.7512 Mg8 0.2486 0.5030 0.2482 0.2447 0.5113 0.2488 S1 0.7659 0.6625 0.5170 0.7699 0.6522 0.5182 S2 0.5716 0.6625 0.4830 0.5779 0.6522 0.4818 S3 0.2341 0.3375 0.4830 0.2301 0.3478 0.4818 S4 0.4284 0.3375 0.5170 0.4221 0.3478 0.5182 S5 0.7340 0.3350 0.9865 0.7328 0.3362 0.9781 S6 0.9310 0.3350 0.0135 0.9310 0.3362 0.0219 S7 0.2660 0.6650 0.0135 0.2672 0.6638 0.0219 S8 0.0690 0.6650 0.9865 0.0690 0.6638 0.9781 Cl1 0.2124 0.0000 0.2735 0.2213 0.0000 0.2768 Cl2 0.7876 0.0000 0.7265 0.7787 0.0000 0.7232 Cl3 0.1397 0.0000 0.6230 0.1377 0.0000 0.6230 Cl4 0.8603 0.0000 0.3770 0.8623 0.0000 0.3770 Cl5 0.7892 0.7796 0.1356 0.7922 0.7782 0.1338 Cl6 0.4312 0.7796 0.8644 0.4296 0.7782 0.8662 Cl7 0.2108 0.2204 0.8644 0.2078 0.2218 0.8662 Cl8 0.5688 0.2204 0.1356 0.5704 0.2218 0.1338 O1 0.8387 0.4653 0.9154 0.8387 0.4584 0.9215 O2 0.6959 0.4653 0.0846 0.7029 0.4584 0.0785 O3 0.1613 0.5347 0.0846 0.1613 0.5416 0.0785 O4 0.3041 0.5347 0.9154 0.2971 0.5416 0.9215 O5 0.8028 0.5369 0.4142 0.8100 0.5214 0.4213 O6 0.6603 0.5369 0.5858 0.6686 0.5214 0.5787 O7 0.1972 0.4631 0.5858 0.1900 0.4786 0.5787 O8 0.3397 0.4631 0.4142 0.3314 0.4786 0.4213 O9 0.7630 0.6243 0.6575 0.7645 0.6206 0.6582 O10 0.6127 0.6243 0.3425 0.6149 0.6206 0.3418 O11 0.2370 0.3757 0.3425 0.2355 0.3794 0.3418 O12 0.3873 0.3757 0.6575 0.3851 0.3794 0.6582 O13 0.6594 0.8282 0.4714 0.6617 0.8187 0.4651 O14 0.5124 0.8282 0.5286 0.5197 0.8187 0.5349 O15 0.3406 0.1718 0.5286 0.3383 0.1813 0.5349 O16 0.4876 0.1718 0.4714 0.4803 0.1813 0.4651 O17 0.9853 0.1727 0.9631 0.9890 0.1659 0.9885 O18 0.8420 0.1727 0.0369 0.8451 0.1659 0.0115 O19 0.0147 0.8273 0.0369 0.0110 0.8341 0.0115 O20 0.1580 0.8273 0.9631 0.1549 0.8341 0.9885 O21 0.8922 0.3686 0.1564 0.8927 0.3807 0.1646 O22 0.7392 0.3686 0.8436 0.7266 0.3807 0.8354 O23 0.1078 0.6314 0.8436 0.1073 0.6193 0.8354 O24 0.2608 0.6314 0.1564 0.2734 0.6193 0.1646 O25 0.8400 0.6652 0.5262 0.8403 0.6612 0.5277 O26 0.4948 0.6652 0.4738 0.4985 0.6612 0.4723 O27 0.1600 0.3348 0.4738 0.1597 0.3388 0.4723 O28 0.5052 0.3348 0.5262 0.5015 0.3388 0.5277 O29 0.0064 0.3332 0.0178 0.0064 0.3321 0.0157 O30 0.6604 0.3332 0.9822 0.6615 0.3321 0.9843 O31 0.9936 0.6668 0.9822 0.9936 0.6679 0.9843 O32 0.3396 0.6668 0.0178 0.3385 0.6679 0.0157 O33 0.0401 0.0000 0.2191 0.0695 0.0000 0.3253 O34 0.9599 0.0000 0.7809 0.9305 0.0000 0.6747 O35 0.5210 0.0000 0.7200 0.5290 0.0000 0.7078 O36 0.4790 0.0000 0.2800 0.4710 0.0000 0.2922 O37 0.0386 0.3478 0.6519 0.0437 0.3438 0.6498 O38 0.6135 0.3478 0.3481 0.6125 0.3438 0.3502 O39 0.9614 0.6522 0.3481 0.9563 0.6562 0.3502 O40 0.3865 0.6522 0.6519 0.3875 0.6562 0.6498 O41 0.6673 0.7169 0.1466 0.6726 0.7194 0.1801 O42 0.6157 0.7169 0.8534 0.6080 0.7194 0.8199 O43 0.3327 0.2831 0.8534 0.3274 0.2806 0.8199 O44 0.3843 0.2831 0.1466 0.3920 0.2806 0.1801 O45 0.8843 0.2710 0.6484 0.8901 0.2573 0.6769 O46 0.8447 0.2710 0.3516 0.8526 0.2573 0.3231 O47 0.1157 0.7290 0.3516 0.1099 0.7427 0.3231 O48 0.1553 0.7290 0.6484 0.1474 0.7427 0.6769 O49 0.0107 0.3720 0.3425 0.0136 0.3682 0.3438 O50 0.6174 0.3720 0.6575 0.6183 0.3682 0.6562 O51 0.9893 0.6280 0.6575 0.9864 0.6318 0.6562 O52 0.3826 0.6280 0.3425 0.3817 0.6318 0.3438 O53 0.6469 0.0000 0.8420 0.6463 0.0000 0.8473 O54 0.3531 0.0000 0.1580 0.3537 0.0000 0.1527 H1 0.0910 0.0000 0.2310 0.1099 0.0000 0.2744 H2 0.9090 0.0000 0.7690 0.8901 0.0000 0.7256 H3 0.0140 0.0000 0.3050 0.0893 0.0000 0.4235 H4 0.9860 0.0000 0.6950 0.9107 0.0000 0.5765 H5 0.5706 0.0000 0.7530 0.5761 0.0000 0.7535 H6 0.4294 0.0000 0.2470 0.4239 0.0000 0.2465 H7 0.5000 0.0000 0.8120 0.5017 0.0000 0.7856 H8 0.5000 0.0000 0.1880 0.4983 0.0000 0.2144 H9 0.0969 0.3000 0.7240 0.0989 0.3025 0.7243 H10 0.6031 0.3000 0.2760 0.5986 0.3025 0.2757 H11 0.9031 0.7000 0.2760 0.9011 0.6975 0.2757 H12 0.3969 0.7000 0.7240 0.4014 0.6975 0.7243 H13 0.0574 0.2498 0.6340 0.0593 0.2508 0.6276 H14 0.6928 0.2498 0.3660 0.6899 0.2508 0.3724 H15 0.9426 0.7502 0.3660 0.9407 0.7492 0.3724 H16 0.3072 0.7502 0.6340 0.3101 0.7492 0.6276 H17 0.7108 0.7300 0.1400 0.7181 0.7176 0.1440 H18 0.5592 0.7300 0.8600 0.5643 0.7176 0.8560 H19 0.2892 0.2700 0.8600 0.2819 0.2824 0.8560 H20 0.4408 0.2700 0.1400 0.4357 0.2824 0.1440 H21 0.6001 0.8078 0.1980 0.6528 0.7762 0.2698 H22 0.5921 0.8078 0.8020 0.5710 0.7762 0.7302 H23 0.3999 0.1922 0.8020 0.3472 0.2238 0.7302 H24 0.4079 0.1922 0.1980 0.4290 0.2238 0.2698 H25 0.9578 0.2136 0.6510 0.9612 0.1986 0.6638 H26 0.8286 0.2136 0.3490 0.8403 0.1986 0.3362 H27 0.0422 0.7864 0.3490 0.0388 0.8014 0.3362 H28 0.1714 0.7864 0.6510 0.1597 0.8014 0.6638 H29 0.8977 0.1878 0.6950 0.8978 0.1712 0.6781 H30 0.9145 0.1878 0.3050 0.9310 0.1712 0.3219 H31 0.1023 0.8122 0.3050 0.1022 0.8288 0.3219 H32 0.0855 0.8122 0.6950 0.0690 0.8288 0.6781 H33 0.0752 0.2508 0.3270 0.0803 0.2482 0.3311 H34 0.6740 0.2508 0.6730 0.6715 0.2482 0.6689 H35 0.9248 0.7492 0.6730 0.9197 0.7518 0.6689 H36 0.3260 0.7492 0.3270 0.3285 0.7518 0.3311 H37 0.9478 0.4100 0.2930 0.9572 0.3930 0.2913 H38 0.6422 0.4100 0.7070 0.6497 0.3930 0.7087 H39 0.0522 0.5900 0.7070 0.0428 0.6070 0.7087 H40 0.3578 0.5900 0.2930 0.3503 0.6070 0.2913 H41 0.6921 0.0000 0.8010 0.6914 0.0000 0.8133 H42 0.3079 0.0000 0.1990 0.3086 0.0000 0.1867 H43 0.6490 0.0000 0.9473 0.6515 0.0000 0.9488 H44 0.3510 0.0000 0.0527 0.3485 0.0000 0.0512 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0000 0.0000 -0.0004 0.0010 0.0000 -0.0041 K2 -0.0000 0.0000 0.0004 -0.0010 0.0000 0.0041 K3 -0.0003 0.0000 -0.0004 -0.0052 0.0000 -0.0039 K4 0.0003 0.0000 0.0004 0.0052 0.0000 0.0039 K5 0.0000 -0.0002 -0.0006 -0.0004 -0.0013 -0.0054 K6 0.0001 -0.0002 0.0006 0.0004 -0.0013 0.0054 K7 -0.0000 0.0002 0.0006 0.0004 0.0013 0.0054 K8 -0.0001 0.0002 -0.0006 -0.0004 0.0013 -0.0054 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 -0.0000 0.0001 0.0011 -0.0003 0.0006 0.0101 Mg6 -0.0001 0.0001 -0.0011 0.0003 0.0006 -0.0101 Mg7 0.0000 -0.0001 -0.0011 0.0003 -0.0006 -0.0101 Mg8 0.0001 -0.0001 0.0011 -0.0003 -0.0006 0.0101 S1 -0.0011 0.0007 -0.0006 -0.0140 0.0060 -0.0058 S2 0.0004 0.0007 0.0006 0.0140 0.0060 0.0058 S3 0.0011 -0.0007 0.0006 0.0140 -0.0060 0.0058 S4 -0.0004 -0.0007 -0.0006 -0.0140 -0.0060 -0.0058 S5 -0.0001 -0.0002 0.0002 -0.0034 -0.0018 0.0020 S6 0.0003 -0.0002 -0.0002 0.0034 -0.0018 -0.0020 S7 0.0001 0.0002 -0.0002 0.0034 0.0018 -0.0020 S8 -0.0003 0.0002 0.0002 -0.0034 0.0018 0.0020 Cl1 0.0001 0.0000 0.0006 0.0023 0.0000 0.0059 Cl2 -0.0001 0.0000 -0.0006 -0.0023 0.0000 -0.0059 Cl3 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0042 Cl4 -0.0000 0.0000 -0.0004 0.0001 0.0000 -0.0042 Cl5 0.0000 -0.0002 0.0006 -0.0012 -0.0013 0.0053 Cl6 0.0001 -0.0002 -0.0006 0.0012 -0.0013 -0.0053 Cl7 -0.0000 0.0002 -0.0006 0.0012 0.0013 -0.0053 Cl8 -0.0001 0.0002 0.0006 -0.0012 0.0013 0.0053 O1 0.0006 -0.0004 0.0011 0.0073 -0.0034 0.0101 O2 -0.0002 -0.0004 -0.0011 -0.0073 -0.0034 -0.0101 O3 -0.0006 0.0004 -0.0011 -0.0073 0.0034 -0.0101 O4 0.0002 0.0004 0.0011 0.0073 0.0034 0.0101 O5 0.0004 -0.0004 -0.0001 0.0052 -0.0029 -0.0010 O6 -0.0001 -0.0004 0.0001 -0.0052 -0.0029 0.0010 O7 -0.0004 0.0004 0.0001 -0.0052 0.0029 0.0010 O8 0.0001 0.0004 -0.0001 0.0052 0.0029 -0.0010 O9 0.0001 0.0003 0.0003 0.0044 0.0026 0.0029 O10 -0.0004 0.0003 -0.0003 -0.0044 0.0026 -0.0029 O11 -0.0001 -0.0003 -0.0003 -0.0044 -0.0026 -0.0029 O12 0.0004 -0.0003 0.0003 0.0044 -0.0026 0.0029 O13 0.0005 0.0000 -0.0002 0.0110 0.0003 -0.0014 O14 -0.0006 0.0000 0.0002 -0.0110 0.0003 0.0014 O15 -0.0005 -0.0000 0.0002 -0.0110 -0.0003 0.0014 O16 0.0006 -0.0000 -0.0002 0.0110 -0.0003 -0.0014 O17 0.0001 -0.0008 0.0003 -0.0054 -0.0066 0.0032 O18 0.0007 -0.0008 -0.0003 0.0054 -0.0066 -0.0032 O19 -0.0001 0.0008 -0.0003 0.0054 0.0066 -0.0032 O20 -0.0007 0.0008 0.0003 -0.0054 0.0066 0.0032 O21 -0.0005 0.0005 -0.0008 -0.0032 0.0043 -0.0080 O22 -0.0001 0.0005 0.0008 0.0032 0.0043 0.0080 O23 0.0005 -0.0005 0.0008 0.0032 -0.0043 0.0080 O24 0.0001 -0.0005 -0.0008 -0.0032 -0.0043 -0.0080 O25 -0.0008 0.0008 0.0001 -0.0068 0.0068 0.0006 O26 -0.0001 0.0008 -0.0001 0.0068 0.0068 -0.0006 O27 0.0008 -0.0008 -0.0001 0.0068 -0.0068 -0.0006 O28 0.0001 -0.0008 0.0001 -0.0068 -0.0068 0.0006 O29 -0.0005 0.0007 0.0000 -0.0027 0.0060 0.0000 O30 -0.0002 0.0007 -0.0000 0.0027 0.0060 -0.0000 O31 0.0005 -0.0007 -0.0000 0.0027 -0.0060 -0.0000 O32 0.0002 -0.0007 0.0000 -0.0027 -0.0060 0.0000 O33 0.0005 0.0000 0.0017 0.0086 0.0000 0.0162 O34 -0.0005 0.0000 -0.0017 -0.0086 0.0000 -0.0162 O35 -0.0005 0.0000 0.0000 -0.0104 0.0000 0.0004 O36 0.0005 0.0000 -0.0000 0.0104 0.0000 -0.0004 O37 0.0006 -0.0005 -0.0002 0.0076 -0.0040 -0.0020 O38 -0.0001 -0.0005 0.0002 -0.0076 -0.0040 0.0020 O39 -0.0006 0.0005 0.0002 -0.0076 0.0040 0.0020 O40 0.0001 0.0005 -0.0002 0.0076 0.0040 -0.0020 O41 -0.0006 0.0003 0.0002 -0.0086 0.0026 0.0018 O42 0.0003 0.0003 -0.0002 0.0086 0.0026 -0.0018 O43 0.0006 -0.0003 -0.0002 0.0086 -0.0026 -0.0018 O44 -0.0003 -0.0003 0.0002 -0.0086 -0.0026 0.0018 O45 -0.0000 -0.0003 -0.0003 -0.0033 -0.0026 -0.0025 O46 0.0003 -0.0003 0.0003 0.0033 -0.0026 0.0025 O47 0.0000 0.0003 0.0003 0.0033 0.0026 0.0025 O48 -0.0003 0.0003 -0.0003 -0.0033 0.0026 -0.0025 O49 0.0000 -0.0003 -0.0009 -0.0010 -0.0021 -0.0090 O50 0.0002 -0.0003 0.0009 0.0010 -0.0021 0.0090 O51 -0.0000 0.0003 0.0009 0.0010 0.0021 0.0090 O52 -0.0002 0.0003 -0.0009 -0.0010 0.0021 -0.0090 O53 -0.0001 0.0000 -0.0001 -0.0026 0.0000 -0.0012 O54 0.0001 0.0000 0.0001 0.0026 0.0000 0.0012 H1 -0.0006 0.0000 0.0007 -0.0133 0.0000 0.0064 H2 0.0006 0.0000 -0.0007 0.0133 0.0000 -0.0064 H3 -0.0003 0.0000 -0.0007 -0.0051 0.0000 -0.0062 H4 0.0003 0.0000 0.0007 0.0051 0.0000 0.0062 H5 0.0010 0.0000 -0.0002 0.0189 0.0000 -0.0023 maximum gradient = 0.0190 H6 -0.0010 0.0000 0.0002 -0.0189 0.0000 0.0023 H7 0.0003 0.0000 -0.0006 0.0065 0.0000 -0.0053 H8 -0.0003 0.0000 0.0006 -0.0065 0.0000 0.0053 H9 -0.0004 0.0006 0.0008 -0.0026 0.0045 0.0079 H10 -0.0002 0.0006 -0.0008 0.0026 0.0045 -0.0079 H11 0.0004 -0.0006 -0.0008 0.0026 -0.0045 -0.0079 H12 0.0002 -0.0006 0.0008 -0.0026 -0.0045 0.0079 H13 0.0000 -0.0000 -0.0000 -0.0002 -0.0004 -0.0003 H14 0.0000 -0.0000 0.0000 0.0002 -0.0004 0.0003 H15 -0.0000 0.0000 0.0000 0.0002 0.0004 0.0003 H16 -0.0000 0.0000 -0.0000 -0.0002 0.0004 -0.0003 H17 0.0001 0.0000 -0.0003 0.0032 0.0001 -0.0028 H18 -0.0002 0.0000 0.0003 -0.0032 0.0001 0.0028 H19 -0.0001 -0.0000 0.0003 -0.0032 -0.0001 0.0028 H20 0.0002 -0.0000 -0.0003 0.0032 -0.0001 -0.0028 H21 -0.0001 0.0002 0.0004 0.0008 0.0018 0.0033 H22 -0.0002 0.0002 -0.0004 -0.0008 0.0018 -0.0033 H23 0.0001 -0.0002 -0.0004 -0.0008 -0.0018 -0.0033 H24 0.0002 -0.0002 0.0004 0.0008 -0.0018 0.0033 H25 0.0003 0.0004 -0.0007 0.0105 0.0034 -0.0066 H26 -0.0007 0.0004 0.0007 -0.0105 0.0034 0.0066 H27 -0.0003 -0.0004 0.0007 -0.0105 -0.0034 0.0066 H28 0.0007 -0.0004 -0.0007 0.0105 -0.0034 -0.0066 H29 -0.0006 0.0006 0.0001 -0.0056 0.0049 0.0007 H30 -0.0000 0.0006 -0.0001 0.0056 0.0049 -0.0007 H31 0.0006 -0.0006 -0.0001 0.0056 -0.0049 -0.0007 H32 0.0000 -0.0006 0.0001 -0.0056 -0.0049 0.0007 H33 -0.0005 0.0010 0.0003 0.0009 0.0082 0.0031 H34 -0.0006 0.0010 -0.0003 -0.0009 0.0082 -0.0031 H35 0.0005 -0.0010 -0.0003 -0.0009 -0.0082 -0.0031 H36 0.0006 -0.0010 0.0003 0.0009 -0.0082 0.0031 H37 0.0001 0.0001 0.0002 0.0040 0.0012 0.0017 H38 -0.0003 0.0001 -0.0002 -0.0040 0.0012 -0.0017 H39 -0.0001 -0.0001 -0.0002 -0.0040 -0.0012 -0.0017 H40 0.0003 -0.0001 0.0002 0.0040 -0.0012 0.0017 H41 0.0006 0.0000 -0.0003 0.0121 0.0000 -0.0029 H42 -0.0006 0.0000 0.0003 -0.0121 0.0000 0.0029 H43 0.0004 0.0000 0.0005 0.0070 0.0000 0.0051 H44 -0.0004 0.0000 -0.0005 -0.0070 0.0000 -0.0051 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.029 6.007 0.206 8.242 K2 2.029 6.007 0.206 8.242 K3 2.051 6.053 0.268 8.372 K4 2.051 6.053 0.268 8.372 K5 2.032 6.021 0.225 8.278 K6 2.033 6.021 0.225 8.278 K7 2.032 6.021 0.225 8.278 K8 2.033 6.021 0.225 8.278 Mg1 0.250 0.387 0.261 0.898 Mg2 0.255 0.380 0.253 0.889 Mg3 0.259 0.398 0.263 0.920 Mg4 0.259 0.398 0.263 0.920 Mg5 0.248 0.376 0.248 0.872 Mg6 0.248 0.376 0.248 0.872 Mg7 0.248 0.376 0.248 0.872 Mg8 0.248 0.376 0.248 0.872 S1 1.047 1.900 0.824 3.771 S2 1.047 1.900 0.824 3.771 S3 1.047 1.900 0.824 3.771 S4 1.047 1.900 0.824 3.771 S5 1.048 1.902 0.826 3.776 S6 1.048 1.902 0.826 3.776 S7 1.048 1.902 0.826 3.776 S8 1.048 1.902 0.826 3.776 Cl1 1.318 2.859 0.003 4.180 Cl2 1.318 2.859 0.003 4.180 Cl3 1.318 2.852 0.003 4.173 Cl4 1.318 2.852 0.003 4.173 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 1.259 2.929 0.015 4.203 O2 1.259 2.929 0.015 4.203 O3 1.259 2.929 0.015 4.203 O4 1.259 2.929 0.015 4.203 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 1.260 2.921 0.015 4.197 O10 1.260 2.921 0.015 4.197 O11 1.260 2.921 0.015 4.197 O12 1.260 2.921 0.015 4.197 O13 1.257 2.922 0.013 4.192 O14 1.257 2.922 0.013 4.192 O15 1.257 2.922 0.013 4.192 O16 1.257 2.922 0.013 4.192 O17 1.253 2.937 0.013 4.203 O18 1.253 2.937 0.013 4.203 O19 1.253 2.937 0.013 4.203 O20 1.253 2.937 0.013 4.203 O21 1.260 2.923 0.015 4.197 O22 1.260 2.923 0.014 4.197 O23 1.260 2.923 0.015 4.197 O24 1.260 2.923 0.014 4.197 O25 1.258 2.923 0.014 4.196 O26 1.258 2.923 0.014 4.196 O27 1.258 2.923 0.014 4.196 O28 1.258 2.923 0.014 4.196 O29 1.269 2.898 0.017 4.184 O30 1.269 2.898 0.017 4.184 O31 1.269 2.898 0.017 4.184 O32 1.269 2.898 0.017 4.184 O33 1.241 2.955 0.013 4.210 O34 1.241 2.955 0.013 4.210 O35 1.231 2.995 0.012 4.238 O36 1.231 2.995 0.012 4.238 O37 1.237 2.973 0.012 4.222 O38 1.237 2.973 0.012 4.222 O39 1.237 2.973 0.012 4.222 O40 1.237 2.973 0.012 4.222 O41 1.243 2.964 0.014 4.220 O42 1.243 2.964 0.014 4.220 O43 1.243 2.964 0.014 4.220 O44 1.243 2.964 0.014 4.220 O45 1.232 2.988 0.012 4.232 O46 1.232 2.988 0.012 4.232 O47 1.232 2.988 0.012 4.232 O48 1.232 2.988 0.012 4.232 O49 1.232 2.988 0.012 4.232 O50 1.232 2.988 0.012 4.231 O51 1.232 2.988 0.012 4.232 O52 1.232 2.988 0.012 4.231 O53 1.238 2.965 0.013 4.216 O54 1.238 2.965 0.013 4.216 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 0.140 0.006 0.000 0.146 H6 0.140 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 0.157 H14 0.150 0.006 0.000 0.157 H15 0.150 0.006 0.000 0.157 H16 0.150 0.006 0.000 0.157 H17 0.148 0.006 0.000 0.154 H18 0.148 0.006 0.000 0.154 H19 0.148 0.006 0.000 0.154 H20 0.148 0.006 0.000 0.154 H21 0.151 0.006 0.000 0.158 H22 0.151 0.006 0.000 0.158 H23 0.151 0.006 0.000 0.158 H24 0.151 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 0.146 0.006 0.000 0.152 H30 0.146 0.006 0.000 0.152 H31 0.146 0.006 0.000 0.152 H32 0.146 0.006 0.000 0.152 H33 0.149 0.006 0.000 0.155 H34 0.149 0.006 0.000 0.155 H35 0.149 0.006 0.000 0.155 H36 0.149 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 4.869 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.235 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.634 eV with respect to the Fermi level. The center of the gap is located at 2.199547 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 22 January 2023 at 20:30:45 CST after 358802 s (99:40:02) Entire job completed on Sun 22 January 2023 at 20:30:45 CST after 358802 s (99:40:02) and running 1 tasks.