[Wed Feb 08 18:08:58 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 user-defined planewave cutoff energy of 550.000 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 550.00 eV VASP energy: -689.205931 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -676.838991 eV Van der Waals: -12.366940 eV Initial VASP energy: -685.684170 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.521761 eV gained after 195 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.602966 -689.205931 eV = -33249.124 -66498.247 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.220278 19.894478 1.1 b 12.737192 0.045126 12.782317 0.4 c 9.491400 0.112619 9.604019 1.2 alpha 93.767046 0.972001 94.739047 1.0 beta 94.880000 1.214274 96.094274 1.3 gamma 39.437940 -0.534287 38.903653 -1.4 Volume 1505.438919 19.674773 1525.113692 1.3 Density: 2.129 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: -15.000 MPa = -150.000 bar XX YY ZZ YZ XZ XY Stress: 30.403 12.678 2.725 -0.000 2.288 -0.000 MPa = 304.030 126.780 27.250 -0.000 22.880 -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 0.6946 0.0000 0.4198 K2 0.3085 0.0000 0.5806 0.3054 0.0000 0.5802 K3 0.1927 0.0000 0.9394 0.1909 0.0000 0.9330 K4 0.8073 0.0000 0.0606 0.8091 0.0000 0.0670 K5 0.8883 0.6127 0.8477 0.8876 0.6155 0.8416 K6 0.4991 0.6127 0.1523 0.4970 0.6155 0.1584 K7 0.1117 0.3873 0.1523 0.1124 0.3845 0.1584 K8 0.5009 0.3873 0.8477 0.5030 0.3845 0.8416 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 0.7515 0.5004 0.2464 Mg6 0.7514 0.4970 0.7518 0.7481 0.5004 0.7536 Mg7 0.2484 0.5030 0.7518 0.2485 0.4996 0.7536 Mg8 0.2486 0.5030 0.2482 0.2519 0.4996 0.2464 S1 0.7659 0.6625 0.5170 0.7673 0.6577 0.5178 S2 0.5716 0.6625 0.4830 0.5750 0.6577 0.4822 S3 0.2341 0.3375 0.4830 0.2327 0.3423 0.4822 S4 0.4284 0.3375 0.5170 0.4250 0.3423 0.5178 S5 0.7340 0.3350 0.9865 0.7311 0.3426 0.9880 S6 0.9310 0.3350 0.0135 0.9264 0.3426 0.0120 S7 0.2660 0.6650 0.0135 0.2689 0.6574 0.0120 S8 0.0690 0.6650 0.9865 0.0736 0.6574 0.9880 Cl1 0.2124 0.0000 0.2735 0.2085 0.0000 0.2729 Cl2 0.7876 0.0000 0.7265 0.7915 0.0000 0.7271 Cl3 0.1397 0.0000 0.6230 0.1421 0.0000 0.6096 Cl4 0.8603 0.0000 0.3770 0.8579 0.0000 0.3904 Cl5 0.7892 0.7796 0.1356 0.7948 0.7770 0.1337 Cl6 0.4312 0.7796 0.8644 0.4282 0.7770 0.8663 Cl7 0.2108 0.2204 0.8644 0.2052 0.2230 0.8663 Cl8 0.5688 0.2204 0.1356 0.5718 0.2230 0.1337 O1 0.8387 0.4653 0.9154 0.8293 0.4814 0.9207 O2 0.6959 0.4653 0.0846 0.6894 0.4814 0.0793 O3 0.1613 0.5347 0.0846 0.1707 0.5186 0.0793 O4 0.3041 0.5347 0.9154 0.3106 0.5186 0.9207 O5 0.8028 0.5369 0.4142 0.8118 0.5191 0.4244 O6 0.6603 0.5369 0.5858 0.6691 0.5191 0.5756 O7 0.1972 0.4631 0.5858 0.1882 0.4809 0.5756 O8 0.3397 0.4631 0.4142 0.3309 0.4809 0.4244 O9 0.7630 0.6243 0.6575 0.7561 0.6350 0.6581 O10 0.6127 0.6243 0.3425 0.6090 0.6350 0.3419 O11 0.2370 0.3757 0.3425 0.2439 0.3650 0.3419 O12 0.3873 0.3757 0.6575 0.3910 0.3650 0.6581 O13 0.6594 0.8282 0.4714 0.6603 0.8211 0.4554 O14 0.5124 0.8282 0.5286 0.5186 0.8211 0.5446 O15 0.3406 0.1718 0.5286 0.3397 0.1789 0.5446 O16 0.4876 0.1718 0.4714 0.4814 0.1789 0.4554 O17 0.9853 0.1727 0.9631 0.9786 0.1806 0.9512 O18 0.8420 0.1727 0.0369 0.8409 0.1806 0.0488 O19 0.0147 0.8273 0.0369 0.0214 0.8194 0.0488 O20 0.1580 0.8273 0.9631 0.1591 0.8194 0.9512 O21 0.8922 0.3686 0.1564 0.8937 0.3673 0.1560 O22 0.7392 0.3686 0.8436 0.7389 0.3673 0.8440 O23 0.1078 0.6314 0.8436 0.1063 0.6327 0.8440 O24 0.2608 0.6314 0.1564 0.2611 0.6327 0.1560 O25 0.8400 0.6652 0.5262 0.8381 0.6669 0.5300 O26 0.4948 0.6652 0.4738 0.4950 0.6669 0.4700 O27 0.1600 0.3348 0.4738 0.1619 0.3331 0.4700 O28 0.5052 0.3348 0.5262 0.5050 0.3331 0.5300 O29 0.0064 0.3332 0.0178 0.0038 0.3358 0.0156 O30 0.6604 0.3332 0.9822 0.6603 0.3358 0.9844 O31 0.9936 0.6668 0.9822 0.9962 0.6642 0.9844 O32 0.3396 0.6668 0.0178 0.3397 0.6642 0.0156 O33 0.0401 0.0000 0.2191 0.0459 0.0000 0.2046 O34 0.9599 0.0000 0.7809 0.9541 0.0000 0.7954 O35 0.5210 0.0000 0.7200 0.5358 0.0000 0.7063 O36 0.4790 0.0000 0.2800 0.4642 0.0000 0.2937 O37 0.0386 0.3478 0.6519 0.0418 0.3427 0.6451 O38 0.6135 0.3478 0.3481 0.6155 0.3427 0.3549 O39 0.9614 0.6522 0.3481 0.9582 0.6573 0.3549 O40 0.3865 0.6522 0.6519 0.3845 0.6573 0.6451 O41 0.6673 0.7169 0.1466 0.6713 0.7274 0.1785 O42 0.6157 0.7169 0.8534 0.6013 0.7274 0.8215 O43 0.3327 0.2831 0.8534 0.3287 0.2726 0.8215 O44 0.3843 0.2831 0.1466 0.3987 0.2726 0.1785 O45 0.8843 0.2710 0.6484 0.8908 0.2756 0.6716 O46 0.8447 0.2710 0.3516 0.8336 0.2756 0.3284 O47 0.1157 0.7290 0.3516 0.1092 0.7244 0.3284 O48 0.1553 0.7290 0.6484 0.1664 0.7244 0.6716 O49 0.0107 0.3720 0.3425 0.0103 0.3734 0.3383 O50 0.6174 0.3720 0.6575 0.6164 0.3734 0.6617 O51 0.9893 0.6280 0.6575 0.9897 0.6266 0.6617 O52 0.3826 0.6280 0.3425 0.3836 0.6266 0.3383 O53 0.6469 0.0000 0.8420 0.6569 0.0000 0.8414 O54 0.3531 0.0000 0.1580 0.3431 0.0000 0.1586 H1 0.0910 0.0000 0.2310 0.0953 0.0000 0.2263 H2 0.9090 0.0000 0.7690 0.9047 0.0000 0.7737 H3 0.0140 0.0000 0.3050 0.0273 0.0000 0.2941 H4 0.9860 0.0000 0.6950 0.9727 0.0000 0.7059 H5 0.5706 0.0000 0.7530 0.5839 0.0000 0.7486 H6 0.4294 0.0000 0.2470 0.4161 0.0000 0.2514 H7 0.5000 0.0000 0.8120 0.5097 0.0000 0.7863 H8 0.5000 0.0000 0.1880 0.4903 0.0000 0.2137 H9 0.0969 0.3000 0.7240 0.0953 0.3057 0.7224 H10 0.6031 0.3000 0.2760 0.5990 0.3057 0.2776 H11 0.9031 0.7000 0.2760 0.9047 0.6943 0.2776 H12 0.3969 0.7000 0.7240 0.4010 0.6943 0.7224 H13 0.0574 0.2498 0.6340 0.0646 0.2419 0.6204 H14 0.6928 0.2498 0.3660 0.6935 0.2419 0.3796 H15 0.9426 0.7502 0.3660 0.9354 0.7581 0.3796 H16 0.3072 0.7502 0.6340 0.3065 0.7581 0.6204 H17 0.7108 0.7300 0.1400 0.7168 0.7227 0.1358 H18 0.5592 0.7300 0.8600 0.5605 0.7227 0.8642 H19 0.2892 0.2700 0.8600 0.2832 0.2773 0.8642 H20 0.4408 0.2700 0.1400 0.4395 0.2773 0.1358 H21 0.6001 0.8078 0.1980 0.6563 0.7828 0.2694 H22 0.5921 0.8078 0.8020 0.5609 0.7828 0.7306 H23 0.3999 0.1922 0.8020 0.3437 0.2172 0.7306 H24 0.4079 0.1922 0.1980 0.4391 0.2172 0.2694 H25 0.9578 0.2136 0.6510 0.9219 0.2726 0.5970 H26 0.8286 0.2136 0.3490 0.8055 0.2726 0.4030 H27 0.0422 0.7864 0.3490 0.0781 0.7274 0.4030 H28 0.1714 0.7864 0.6510 0.1945 0.7274 0.5970 H29 0.8977 0.1878 0.6950 0.9452 0.2122 0.7511 H30 0.9145 0.1878 0.3050 0.8427 0.2122 0.2489 H31 0.1023 0.8122 0.3050 0.0548 0.7878 0.2489 H32 0.0855 0.8122 0.6950 0.1573 0.7878 0.7511 H33 0.0752 0.2508 0.3270 0.0757 0.2510 0.3297 H34 0.6740 0.2508 0.6730 0.6733 0.2510 0.6703 H35 0.9248 0.7492 0.6730 0.9243 0.7490 0.6703 H36 0.3260 0.7492 0.3270 0.3267 0.7490 0.3297 H37 0.9478 0.4100 0.2930 0.9530 0.3987 0.2875 H38 0.6422 0.4100 0.7070 0.6483 0.3987 0.7125 H39 0.0522 0.5900 0.7070 0.0470 0.6013 0.7125 H40 0.3578 0.5900 0.2930 0.3517 0.6013 0.2875 H41 0.6921 0.0000 0.8010 0.7031 0.0000 0.8110 H42 0.3079 0.0000 0.1990 0.2969 0.0000 0.1890 H43 0.6490 0.0000 0.9473 0.6607 0.0000 0.9441 H44 0.3510 0.0000 0.0527 0.3393 0.0000 0.0559 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0000 0.0000 -0.0007 0.0008 0.0000 -0.0063 K2 -0.0000 0.0000 0.0007 -0.0008 0.0000 0.0063 K3 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0020 K4 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0020 K5 -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0001 K6 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 K7 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0001 K8 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0001 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 0.0002 0.0007 0.0010 0.0022 Mg6 -0.0001 0.0001 -0.0002 -0.0007 0.0010 -0.0022 Mg7 0.0000 -0.0001 -0.0002 -0.0007 -0.0010 -0.0022 Mg8 0.0001 -0.0001 0.0002 0.0007 -0.0010 0.0022 S1 -0.0004 -0.0001 0.0001 -0.0078 -0.0005 0.0014 S2 0.0004 -0.0001 -0.0001 0.0078 -0.0005 -0.0014 S3 0.0004 0.0001 -0.0001 0.0078 0.0005 -0.0014 S4 -0.0004 0.0001 0.0001 -0.0078 0.0005 0.0014 S5 0.0002 -0.0001 -0.0004 0.0033 -0.0012 -0.0038 S6 -0.0001 -0.0001 0.0004 -0.0033 -0.0012 0.0038 S7 -0.0002 0.0001 0.0004 -0.0033 0.0012 0.0038 S8 0.0001 0.0001 -0.0004 0.0033 0.0012 -0.0038 Cl1 -0.0004 0.0000 0.0006 -0.0080 0.0000 0.0060 Cl2 0.0004 0.0000 -0.0006 0.0080 0.0000 -0.0060 Cl3 -0.0004 0.0000 0.0003 -0.0090 0.0000 0.0031 Cl4 0.0004 0.0000 -0.0003 0.0090 0.0000 -0.0031 Cl5 0.0001 -0.0002 -0.0002 -0.0001 -0.0012 -0.0018 Cl6 0.0001 -0.0002 0.0002 0.0001 -0.0012 0.0018 Cl7 -0.0001 0.0002 0.0002 0.0001 0.0012 0.0018 Cl8 -0.0001 0.0002 -0.0002 -0.0001 0.0012 -0.0018 O1 0.0013 -0.0014 0.0012 0.0102 -0.0113 0.0111 maximum gradient = 0.0188 O2 0.0001 -0.0014 -0.0012 -0.0102 -0.0113 -0.0111 O3 -0.0013 0.0014 -0.0012 -0.0102 0.0113 -0.0111 O4 -0.0001 0.0014 0.0012 0.0102 0.0113 0.0111 O5 -0.0004 -0.0001 -0.0010 -0.0082 -0.0007 -0.0092 O6 0.0005 -0.0001 0.0010 0.0082 -0.0007 0.0092 O7 0.0004 0.0001 0.0010 0.0082 0.0007 0.0092 O8 -0.0005 0.0001 -0.0010 -0.0082 0.0007 -0.0092 O9 -0.0004 -0.0001 0.0014 -0.0091 -0.0004 0.0134 O10 0.0004 -0.0001 -0.0014 0.0091 -0.0004 -0.0134 O11 0.0004 0.0001 -0.0014 0.0091 0.0004 -0.0134 O12 -0.0004 0.0001 0.0014 -0.0091 0.0004 0.0134 O13 -0.0010 0.0018 -0.0011 -0.0006 0.0148 -0.0100 O14 -0.0008 0.0018 0.0011 0.0006 0.0148 0.0100 O15 0.0010 -0.0018 0.0011 0.0006 -0.0148 0.0100 O16 0.0008 -0.0018 -0.0011 -0.0006 -0.0148 -0.0100 O17 -0.0001 0.0011 0.0002 0.0085 0.0086 0.0019 O18 -0.0010 0.0011 -0.0002 -0.0085 0.0086 -0.0019 O19 0.0001 -0.0011 -0.0002 -0.0085 -0.0086 -0.0019 O20 0.0010 -0.0011 0.0002 0.0085 -0.0086 0.0019 O21 -0.0003 0.0008 -0.0005 0.0022 0.0063 -0.0043 O22 -0.0005 0.0008 0.0005 -0.0022 0.0063 0.0043 O23 0.0003 -0.0008 0.0005 -0.0022 -0.0063 0.0043 O24 0.0005 -0.0008 -0.0005 0.0022 -0.0063 -0.0043 O25 0.0004 -0.0007 -0.0006 0.0019 -0.0060 -0.0053 O26 0.0003 -0.0007 0.0006 -0.0019 -0.0060 0.0053 O27 -0.0004 0.0007 0.0006 -0.0019 0.0060 0.0053 O28 -0.0003 0.0007 -0.0006 0.0019 0.0060 -0.0053 O29 -0.0009 0.0004 -0.0004 -0.0136 0.0034 -0.0036 O30 0.0005 0.0004 0.0004 0.0136 0.0034 0.0036 O31 0.0009 -0.0004 0.0004 0.0136 -0.0034 0.0036 O32 -0.0005 -0.0004 -0.0004 -0.0136 -0.0034 -0.0036 O33 0.0000 0.0000 0.0007 -0.0005 0.0000 0.0065 O34 -0.0000 0.0000 -0.0007 0.0005 0.0000 -0.0065 O35 0.0001 0.0000 -0.0001 0.0028 0.0000 -0.0014 O36 -0.0001 0.0000 0.0001 -0.0028 0.0000 0.0014 O37 0.0009 -0.0017 -0.0008 0.0011 -0.0138 -0.0073 O38 0.0008 -0.0017 0.0008 -0.0011 -0.0138 0.0073 O39 -0.0009 0.0017 0.0008 -0.0011 0.0138 0.0073 O40 -0.0008 0.0017 -0.0008 0.0011 0.0138 -0.0073 O41 0.0001 -0.0001 0.0001 0.0001 -0.0010 0.0008 O42 0.0001 -0.0001 -0.0001 -0.0001 -0.0010 -0.0008 O43 -0.0001 0.0001 -0.0001 -0.0001 0.0010 -0.0008 O44 -0.0001 0.0001 0.0001 0.0001 0.0010 0.0008 O45 0.0004 -0.0005 -0.0006 0.0032 -0.0040 -0.0059 O46 0.0001 -0.0005 0.0006 -0.0032 -0.0040 0.0059 O47 -0.0004 0.0005 0.0006 -0.0032 0.0040 0.0059 O48 -0.0001 0.0005 -0.0006 0.0032 0.0040 -0.0059 O49 0.0009 -0.0013 0.0001 0.0055 -0.0107 0.0008 O50 0.0004 -0.0013 -0.0001 -0.0055 -0.0107 -0.0008 O51 -0.0009 0.0013 -0.0001 -0.0055 0.0107 -0.0008 O52 -0.0004 0.0013 0.0001 0.0055 0.0107 0.0008 O53 0.0008 0.0000 0.0009 0.0146 0.0000 0.0081 O54 -0.0008 0.0000 -0.0009 -0.0146 0.0000 -0.0081 H1 -0.0003 0.0000 -0.0010 -0.0043 0.0000 -0.0095 H2 0.0003 0.0000 0.0010 0.0043 0.0000 0.0095 H3 0.0002 0.0000 0.0004 0.0027 0.0000 0.0041 H4 -0.0002 0.0000 -0.0004 -0.0027 0.0000 -0.0041 H5 -0.0006 0.0000 0.0004 -0.0114 0.0000 0.0035 H6 0.0006 0.0000 -0.0004 0.0114 0.0000 -0.0035 H7 0.0008 0.0000 -0.0004 0.0170 0.0000 -0.0040 H8 -0.0008 0.0000 0.0004 -0.0170 0.0000 0.0040 H9 0.0000 -0.0006 0.0002 -0.0055 -0.0047 0.0020 H10 0.0006 -0.0006 -0.0002 0.0055 -0.0047 -0.0020 H11 -0.0000 0.0006 -0.0002 0.0055 0.0047 -0.0020 H12 -0.0006 0.0006 0.0002 -0.0055 0.0047 0.0020 H13 0.0003 0.0004 0.0006 0.0093 0.0032 0.0053 H14 -0.0007 0.0004 -0.0006 -0.0093 0.0032 -0.0053 H15 -0.0003 -0.0004 -0.0006 -0.0093 -0.0032 -0.0053 H16 0.0007 -0.0004 0.0006 0.0093 -0.0032 0.0053 H17 -0.0006 0.0007 -0.0008 -0.0045 0.0053 -0.0075 H18 -0.0001 0.0007 0.0008 0.0045 0.0053 0.0075 H19 0.0006 -0.0007 0.0008 0.0045 -0.0053 0.0075 H20 0.0001 -0.0007 -0.0008 -0.0045 -0.0053 -0.0075 H21 0.0001 0.0000 -0.0001 0.0019 0.0004 -0.0005 H22 -0.0001 0.0000 0.0001 -0.0019 0.0004 0.0005 H23 -0.0001 -0.0000 0.0001 -0.0019 -0.0004 0.0005 H24 0.0001 -0.0000 -0.0001 0.0019 -0.0004 -0.0005 H25 -0.0007 0.0009 -0.0006 -0.0047 0.0072 -0.0057 H26 -0.0002 0.0009 0.0006 0.0047 0.0072 0.0057 H27 0.0007 -0.0009 0.0006 0.0047 -0.0072 0.0057 H28 0.0002 -0.0009 -0.0006 -0.0047 -0.0072 -0.0057 H29 -0.0003 0.0009 -0.0012 0.0035 0.0074 -0.0118 H30 -0.0006 0.0009 0.0012 -0.0035 0.0074 0.0118 H31 0.0003 -0.0009 0.0012 -0.0035 -0.0074 0.0118 H32 0.0006 -0.0009 -0.0012 0.0035 -0.0074 -0.0118 H33 -0.0006 0.0005 0.0005 -0.0060 0.0044 0.0050 H34 0.0000 0.0005 -0.0005 0.0060 0.0044 -0.0050 H35 0.0006 -0.0005 -0.0005 0.0060 -0.0044 -0.0050 H36 -0.0000 -0.0005 0.0005 -0.0060 -0.0044 0.0050 H37 -0.0004 0.0009 0.0001 0.0011 0.0069 0.0012 H38 -0.0005 0.0009 -0.0001 -0.0011 0.0069 -0.0012 H39 0.0004 -0.0009 -0.0001 -0.0011 -0.0069 -0.0012 H40 0.0005 -0.0009 0.0001 0.0011 -0.0069 0.0012 H41 -0.0006 0.0000 -0.0013 -0.0116 0.0000 -0.0120 H42 0.0006 0.0000 0.0013 0.0116 0.0000 0.0120 H43 -0.0008 0.0000 -0.0011 -0.0149 0.0000 -0.0104 H44 0.0008 0.0000 0.0011 0.0149 0.0000 0.0104 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.033 6.014 0.214 8.261 K2 2.033 6.014 0.214 8.261 K3 2.056 6.059 0.274 8.389 K4 2.056 6.059 0.274 8.389 K5 2.040 6.038 0.250 8.328 K6 2.040 6.038 0.250 8.328 K7 2.040 6.038 0.250 8.328 K8 2.040 6.038 0.250 8.328 Mg1 0.256 0.397 0.268 0.921 Mg2 0.248 0.381 0.255 0.884 Mg3 0.263 0.405 0.267 0.935 Mg4 0.263 0.405 0.267 0.935 Mg5 0.255 0.385 0.253 0.893 Mg6 0.255 0.385 0.253 0.893 Mg7 0.255 0.385 0.253 0.893 Mg8 0.255 0.385 0.253 0.893 S1 1.049 1.903 0.824 3.775 S2 1.049 1.903 0.824 3.775 S3 1.049 1.903 0.824 3.775 S4 1.049 1.903 0.824 3.775 S5 1.050 1.900 0.818 3.767 S6 1.050 1.900 0.818 3.767 S7 1.050 1.900 0.818 3.767 S8 1.050 1.900 0.818 3.767 Cl1 1.318 2.856 0.004 4.178 Cl2 1.318 2.856 0.004 4.178 Cl3 1.318 2.847 0.002 4.167 Cl4 1.318 2.847 0.002 4.167 Cl5 1.317 2.859 0.003 4.179 Cl6 1.317 2.859 0.003 4.179 Cl7 1.317 2.859 0.003 4.179 Cl8 1.317 2.859 0.003 4.179 O1 1.261 2.927 0.015 4.203 O2 1.261 2.927 0.015 4.203 O3 1.261 2.927 0.015 4.203 O4 1.261 2.927 0.015 4.203 O5 1.263 2.922 0.016 4.200 O6 1.263 2.922 0.016 4.200 O7 1.263 2.922 0.016 4.200 O8 1.263 2.922 0.016 4.200 O9 1.263 2.922 0.016 4.201 O10 1.263 2.922 0.016 4.201 O11 1.263 2.922 0.016 4.201 O12 1.263 2.922 0.016 4.201 O13 1.258 2.923 0.014 4.195 O14 1.258 2.923 0.014 4.195 O15 1.258 2.923 0.014 4.195 O16 1.258 2.923 0.014 4.195 O17 1.257 2.920 0.013 4.190 O18 1.257 2.920 0.013 4.190 O19 1.257 2.920 0.013 4.190 O20 1.257 2.920 0.013 4.190 O21 1.260 2.919 0.015 4.194 O22 1.260 2.919 0.015 4.193 O23 1.260 2.919 0.015 4.194 O24 1.260 2.919 0.015 4.193 O25 1.259 2.923 0.015 4.197 O26 1.259 2.923 0.015 4.197 O27 1.259 2.923 0.015 4.197 O28 1.259 2.923 0.015 4.197 O29 1.270 2.898 0.017 4.185 O30 1.270 2.898 0.017 4.185 O31 1.270 2.898 0.017 4.185 O32 1.270 2.898 0.017 4.185 O33 1.231 2.990 0.012 4.234 O34 1.231 2.990 0.012 4.234 O35 1.230 2.998 0.012 4.240 O36 1.230 2.998 0.012 4.240 O37 1.238 2.973 0.012 4.223 O38 1.238 2.974 0.012 4.223 O39 1.238 2.973 0.012 4.223 O40 1.238 2.974 0.012 4.223 O41 1.242 2.968 0.013 4.223 O42 1.242 2.968 0.013 4.223 O43 1.242 2.968 0.013 4.223 O44 1.242 2.968 0.013 4.223 O45 1.238 2.974 0.013 4.226 O46 1.238 2.974 0.013 4.226 O47 1.238 2.974 0.013 4.226 O48 1.238 2.974 0.013 4.226 O49 1.232 2.990 0.012 4.234 O50 1.232 2.990 0.012 4.234 O51 1.232 2.990 0.012 4.234 O52 1.232 2.990 0.012 4.234 O53 1.239 2.963 0.012 4.214 O54 1.239 2.963 0.012 4.214 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.155 0.006 0.000 0.161 H4 0.155 0.006 0.000 0.161 H5 0.141 0.006 0.000 0.148 H6 0.141 0.006 0.000 0.148 H7 0.155 0.006 0.000 0.162 H8 0.155 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 0.148 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 0.150 0.006 0.000 0.156 H22 0.150 0.006 0.000 0.156 H23 0.150 0.006 0.000 0.156 H24 0.150 0.006 0.000 0.156 H25 0.154 0.006 0.000 0.160 H26 0.154 0.006 0.000 0.160 H27 0.154 0.006 0.000 0.160 H28 0.154 0.006 0.000 0.160 H29 0.149 0.006 0.000 0.155 H30 0.149 0.006 0.000 0.155 H31 0.149 0.006 0.000 0.155 H32 0.149 0.006 0.000 0.155 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 0.146 0.006 0.000 0.153 H38 0.146 0.006 0.000 0.153 H39 0.146 0.006 0.000 0.153 H40 0.146 0.006 0.000 0.153 H41 0.147 0.006 0.000 0.154 H42 0.147 0.006 0.000 0.154 H43 0.150 0.006 0.000 0.157 H44 0.150 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.939 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.239 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.700 eV with respect to the Fermi level. The center of the gap is located at 2.230471 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 12 February 2023 at 01:01:12 CST after 283930 s (78:52:10) Entire job completed on Sun 12 February 2023 at 01:01:12 CST after 283930 s (78:52:10) and running 1 tasks.