[Mon Jan 23 09:04:52 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. 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 2x4x4 used This corresponds to actual k-spacings of 0.252 x 0.194 x 0.166 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 16 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -690.938261 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.595291 eV Van der Waals: -13.342970 eV Initial VASP energy: -686.354810 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -4.583451 eV gained after 294 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -345.469130 -690.938261 eV = -33332.696 -66665.392 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 -0.261755 19.412445 -1.3 b 12.737192 -0.224601 12.512591 -1.8 c 9.491400 -0.208515 9.282885 -2.2 alpha 93.767046 -0.398340 93.368706 -0.4 beta 94.880000 -0.535637 94.344363 -0.6 gamma 39.437940 -0.307972 39.129968 -0.8 Volume 1505.438919 -86.556690 1418.882229 -5.7 Density: 2.289 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: 8.000 MPa = 80.000 bar XX YY ZZ YZ XZ XY Stress: -20.178 5.361 -9.533 -0.000 3.974 -0.000 MPa = -201.780 53.610 -95.330 -0.000 39.740 -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 0.7000 0.0000 0.4275 K2 0.3085 0.0000 0.5806 0.3000 0.0000 0.5725 K3 0.1927 0.0000 0.9394 0.1909 0.0000 0.9289 K4 0.8073 0.0000 0.0606 0.8091 0.0000 0.0711 K5 0.8883 0.6127 0.8477 0.8809 0.6284 0.8438 K6 0.4991 0.6127 0.1523 0.4907 0.6284 0.1562 K7 0.1117 0.3873 0.1523 0.1191 0.3716 0.1562 K8 0.5009 0.3873 0.8477 0.5093 0.3716 0.8438 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 0.7480 0.5053 0.2492 Mg6 0.7514 0.4970 0.7518 0.7467 0.5053 0.7508 Mg7 0.2484 0.5030 0.7518 0.2520 0.4947 0.7508 Mg8 0.2486 0.5030 0.2482 0.2533 0.4947 0.2492 S1 0.7659 0.6625 0.5170 0.7635 0.6682 0.5158 S2 0.5716 0.6625 0.4830 0.5683 0.6682 0.4842 S3 0.2341 0.3375 0.4830 0.2365 0.3318 0.4842 S4 0.4284 0.3375 0.5170 0.4317 0.3318 0.5158 S5 0.7340 0.3350 0.9865 0.7309 0.3410 0.9867 S6 0.9310 0.3350 0.0135 0.9281 0.3410 0.0133 S7 0.2660 0.6650 0.0135 0.2691 0.6590 0.0133 S8 0.0690 0.6650 0.9865 0.0719 0.6590 0.9867 Cl1 0.2124 0.0000 0.2735 0.2057 0.0000 0.2704 Cl2 0.7876 0.0000 0.7265 0.7943 0.0000 0.7296 Cl3 0.1397 0.0000 0.6230 0.1336 0.0000 0.6081 Cl4 0.8603 0.0000 0.3770 0.8664 0.0000 0.3919 Cl5 0.7892 0.7796 0.1356 0.7961 0.7783 0.1481 Cl6 0.4312 0.7796 0.8644 0.4256 0.7783 0.8519 Cl7 0.2108 0.2204 0.8644 0.2039 0.2217 0.8519 Cl8 0.5688 0.2204 0.1356 0.5744 0.2217 0.1481 O1 0.8387 0.4653 0.9154 0.8256 0.4877 0.9260 O2 0.6959 0.4653 0.0846 0.6867 0.4877 0.0740 O3 0.1613 0.5347 0.0846 0.1744 0.5123 0.0740 O4 0.3041 0.5347 0.9154 0.3133 0.5123 0.9260 O5 0.8028 0.5369 0.4142 0.8117 0.5212 0.4259 O6 0.6603 0.5369 0.5858 0.6671 0.5212 0.5741 O7 0.1972 0.4631 0.5858 0.1883 0.4788 0.5741 O8 0.3397 0.4631 0.4142 0.3329 0.4788 0.4259 O9 0.7630 0.6243 0.6575 0.7491 0.6499 0.6623 O10 0.6127 0.6243 0.3425 0.6010 0.6499 0.3377 O11 0.2370 0.3757 0.3425 0.2509 0.3501 0.3377 O12 0.3873 0.3757 0.6575 0.3990 0.3501 0.6623 O13 0.6594 0.8282 0.4714 0.6589 0.8273 0.4465 O14 0.5124 0.8282 0.5286 0.5137 0.8273 0.5535 O15 0.3406 0.1718 0.5286 0.3411 0.1727 0.5535 O16 0.4876 0.1718 0.4714 0.4863 0.1727 0.4465 O17 0.9853 0.1727 0.9631 0.9796 0.1809 0.9482 O18 0.8420 0.1727 0.0369 0.8396 0.1809 0.0518 O19 0.0147 0.8273 0.0369 0.0204 0.8191 0.0518 O20 0.1580 0.8273 0.9631 0.1604 0.8191 0.9482 O21 0.8922 0.3686 0.1564 0.8970 0.3609 0.1634 O22 0.7392 0.3686 0.8436 0.7420 0.3609 0.8366 O23 0.1078 0.6314 0.8436 0.1030 0.6391 0.8366 O24 0.2608 0.6314 0.1564 0.2580 0.6391 0.1634 O25 0.8400 0.6652 0.5262 0.8370 0.6750 0.5260 O26 0.4948 0.6652 0.4738 0.4880 0.6750 0.4740 O27 0.1600 0.3348 0.4738 0.1630 0.3250 0.4740 O28 0.5052 0.3348 0.5262 0.5120 0.3250 0.5260 O29 0.0064 0.3332 0.0178 0.0045 0.3394 0.0115 O30 0.6604 0.3332 0.9822 0.6562 0.3394 0.9885 O31 0.9936 0.6668 0.9822 0.9955 0.6606 0.9885 O32 0.3396 0.6668 0.0178 0.3438 0.6606 0.0115 O33 0.0401 0.0000 0.2191 0.0402 0.0000 0.2142 O34 0.9599 0.0000 0.7809 0.9598 0.0000 0.7858 O35 0.5210 0.0000 0.7200 0.5333 0.0000 0.7116 O36 0.4790 0.0000 0.2800 0.4667 0.0000 0.2884 O37 0.0386 0.3478 0.6519 0.0301 0.3491 0.6494 O38 0.6135 0.3478 0.3481 0.6208 0.3491 0.3506 O39 0.9614 0.6522 0.3481 0.9699 0.6509 0.3506 O40 0.3865 0.6522 0.6519 0.3792 0.6509 0.6494 O41 0.6673 0.7169 0.1466 0.6781 0.7152 0.1429 O42 0.6157 0.7169 0.8534 0.6066 0.7152 0.8571 O43 0.3327 0.2831 0.8534 0.3219 0.2848 0.8571 O44 0.3843 0.2831 0.1466 0.3934 0.2848 0.1429 O45 0.8843 0.2710 0.6484 0.8850 0.2988 0.6442 O46 0.8447 0.2710 0.3516 0.8162 0.2988 0.3558 O47 0.1157 0.7290 0.3516 0.1150 0.7012 0.3558 O48 0.1553 0.7290 0.6484 0.1838 0.7012 0.6442 O49 0.0107 0.3720 0.3425 0.0096 0.3738 0.3379 O50 0.6174 0.3720 0.6575 0.6167 0.3738 0.6621 O51 0.9893 0.6280 0.6575 0.9904 0.6262 0.6621 O52 0.3826 0.6280 0.3425 0.3833 0.6262 0.3379 O53 0.6469 0.0000 0.8420 0.6564 0.0000 0.8532 O54 0.3531 0.0000 0.1580 0.3436 0.0000 0.1468 H1 0.0910 0.0000 0.2310 0.0900 0.0000 0.2422 H2 0.9090 0.0000 0.7690 0.9100 0.0000 0.7578 H3 0.0140 0.0000 0.3050 0.0169 0.0000 0.3032 H4 0.9860 0.0000 0.6950 0.9831 0.0000 0.6968 H5 0.5706 0.0000 0.7530 0.5804 0.0000 0.7613 H6 0.4294 0.0000 0.2470 0.4196 0.0000 0.2387 H7 0.5000 0.0000 0.8120 0.5014 0.0000 0.7871 H8 0.5000 0.0000 0.1880 0.4986 0.0000 0.2129 H9 0.0969 0.3000 0.7240 0.0874 0.3064 0.7248 H10 0.6031 0.3000 0.2760 0.6062 0.3064 0.2752 H11 0.9031 0.7000 0.2760 0.9126 0.6936 0.2752 H12 0.3969 0.7000 0.7240 0.3938 0.6936 0.7248 H13 0.0574 0.2498 0.6340 0.0527 0.2482 0.6205 H14 0.6928 0.2498 0.3660 0.6991 0.2482 0.3795 H15 0.9426 0.7502 0.3660 0.9473 0.7518 0.3795 H16 0.3072 0.7502 0.6340 0.3009 0.7518 0.6205 H17 0.7108 0.7300 0.1400 0.7162 0.6680 0.0514 H18 0.5592 0.7300 0.8600 0.6158 0.6680 0.9486 H19 0.2892 0.2700 0.8600 0.2838 0.3320 0.9486 H20 0.4408 0.2700 0.1400 0.3842 0.3320 0.0514 H21 0.6001 0.8078 0.1980 0.7007 0.7587 0.1882 H22 0.5921 0.8078 0.8020 0.5407 0.7587 0.8118 H23 0.3999 0.1922 0.8020 0.2993 0.2413 0.8118 H24 0.4079 0.1922 0.1980 0.4593 0.2413 0.1882 H25 0.9578 0.2136 0.6510 0.8868 0.3338 0.5537 H26 0.8286 0.2136 0.3490 0.7794 0.3338 0.4463 H27 0.0422 0.7864 0.3490 0.1132 0.6662 0.4463 H28 0.1714 0.7864 0.6510 0.2206 0.6662 0.5537 H29 0.8977 0.1878 0.6950 0.9596 0.2108 0.6873 H30 0.9145 0.1878 0.3050 0.8296 0.2108 0.3127 H31 0.1023 0.8122 0.3050 0.0404 0.7892 0.3127 H32 0.0855 0.8122 0.6950 0.1704 0.7892 0.6873 H33 0.0752 0.2508 0.3270 0.0752 0.2491 0.3300 H34 0.6740 0.2508 0.6730 0.6757 0.2491 0.6700 H35 0.9248 0.7492 0.6730 0.9248 0.7509 0.6700 H36 0.3260 0.7492 0.3270 0.3243 0.7509 0.3300 H37 0.9478 0.4100 0.2930 0.9506 0.4005 0.2881 H38 0.6422 0.4100 0.7070 0.6488 0.4005 0.7119 H39 0.0522 0.5900 0.7070 0.0494 0.5995 0.7119 H40 0.3578 0.5900 0.2930 0.3512 0.5995 0.2881 H41 0.6921 0.0000 0.8010 0.7034 0.0000 0.8179 H42 0.3079 0.0000 0.1990 0.2966 0.0000 0.1821 H43 0.6490 0.0000 0.9473 0.6609 0.0000 0.9593 H44 0.3510 0.0000 0.0527 0.3391 0.0000 0.0407 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0002 0.0000 0.0001 -0.0034 0.0000 0.0012 K2 0.0002 0.0000 -0.0001 0.0034 0.0000 -0.0012 K3 0.0001 0.0000 -0.0005 0.0029 0.0000 -0.0052 K4 -0.0001 0.0000 0.0005 -0.0029 0.0000 0.0052 K5 -0.0001 0.0001 0.0004 -0.0016 0.0006 0.0041 K6 0.0000 0.0001 -0.0004 0.0016 0.0006 -0.0041 K7 0.0001 -0.0001 -0.0004 0.0016 -0.0006 -0.0041 K8 -0.0000 -0.0001 0.0004 -0.0016 -0.0006 0.0041 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 0.0015 0.0003 0.0027 0.0122 0.0026 Mg6 -0.0009 0.0015 -0.0003 -0.0027 0.0122 -0.0026 Mg7 0.0006 -0.0015 -0.0003 -0.0027 -0.0122 -0.0026 Mg8 0.0009 -0.0015 0.0003 0.0027 -0.0122 0.0026 S1 0.0003 0.0001 0.0002 0.0066 0.0008 0.0015 S2 -0.0004 0.0001 -0.0002 -0.0066 0.0008 -0.0015 S3 -0.0003 -0.0001 -0.0002 -0.0066 -0.0008 -0.0015 S4 0.0004 -0.0001 0.0002 0.0066 -0.0008 0.0015 S5 -0.0002 0.0000 0.0005 -0.0046 0.0002 0.0043 S6 0.0002 0.0000 -0.0005 0.0046 0.0002 -0.0043 S7 0.0002 -0.0000 -0.0005 0.0046 -0.0002 -0.0043 S8 -0.0002 -0.0000 0.0005 -0.0046 -0.0002 0.0043 Cl1 -0.0000 0.0000 -0.0011 0.0001 0.0000 -0.0108 Cl2 0.0000 0.0000 0.0011 -0.0001 0.0000 0.0108 Cl3 -0.0003 0.0000 -0.0009 -0.0048 0.0000 -0.0080 Cl4 0.0003 0.0000 0.0009 0.0048 0.0000 0.0080 Cl5 0.0004 -0.0003 0.0002 0.0045 -0.0023 0.0022 Cl6 -0.0001 -0.0003 -0.0002 -0.0045 -0.0023 -0.0022 Cl7 -0.0004 0.0003 -0.0002 -0.0045 0.0023 -0.0022 Cl8 0.0001 0.0003 0.0002 0.0045 0.0023 0.0022 O1 0.0004 -0.0005 0.0002 0.0026 -0.0043 0.0020 O2 0.0001 -0.0005 -0.0002 -0.0026 -0.0043 -0.0020 O3 -0.0004 0.0005 -0.0002 -0.0026 0.0043 -0.0020 O4 -0.0001 0.0005 0.0002 0.0026 0.0043 0.0020 O5 0.0004 -0.0006 -0.0003 0.0021 -0.0049 -0.0030 O6 0.0002 -0.0006 0.0003 -0.0021 -0.0049 0.0030 O7 -0.0004 0.0006 0.0003 -0.0021 0.0049 0.0030 O8 -0.0002 0.0006 -0.0003 0.0021 0.0049 -0.0030 O9 -0.0004 0.0001 0.0007 -0.0073 0.0005 0.0067 O10 0.0003 0.0001 -0.0007 0.0073 0.0005 -0.0067 O11 0.0004 -0.0001 -0.0007 0.0073 -0.0005 -0.0067 O12 -0.0003 -0.0001 0.0007 -0.0073 -0.0005 0.0067 O13 -0.0004 0.0003 -0.0002 -0.0045 0.0022 -0.0015 O14 0.0001 0.0003 0.0002 0.0045 0.0022 0.0015 O15 0.0004 -0.0003 0.0002 0.0045 -0.0022 0.0015 O16 -0.0001 -0.0003 -0.0002 -0.0045 -0.0022 -0.0015 O17 -0.0002 0.0013 0.0001 0.0096 0.0108 0.0009 O18 -0.0012 0.0013 -0.0001 -0.0096 0.0108 -0.0009 O19 0.0002 -0.0013 -0.0001 -0.0096 -0.0108 -0.0009 O20 0.0012 -0.0013 0.0001 0.0096 -0.0108 0.0009 O21 0.0002 0.0001 -0.0001 0.0054 0.0009 -0.0013 O22 -0.0003 0.0001 0.0001 -0.0054 0.0009 0.0013 O23 -0.0002 -0.0001 0.0001 -0.0054 -0.0009 0.0013 O24 0.0003 -0.0001 -0.0001 0.0054 -0.0009 -0.0013 O25 0.0006 -0.0007 -0.0008 0.0064 -0.0056 -0.0072 O26 0.0001 -0.0007 0.0008 -0.0064 -0.0056 0.0072 O27 -0.0006 0.0007 0.0008 -0.0064 0.0056 0.0072 O28 -0.0001 0.0007 -0.0008 0.0064 0.0056 -0.0072 O29 -0.0004 -0.0003 -0.0001 -0.0105 -0.0026 -0.0005 O30 0.0007 -0.0003 0.0001 0.0105 -0.0026 0.0005 O31 0.0004 0.0003 0.0001 0.0105 0.0026 0.0005 O32 -0.0007 0.0003 -0.0001 -0.0105 0.0026 -0.0005 O33 0.0002 0.0000 0.0003 0.0044 0.0000 0.0029 O34 -0.0002 0.0000 -0.0003 -0.0044 0.0000 -0.0029 O35 -0.0000 0.0000 -0.0001 -0.0002 0.0000 -0.0008 O36 0.0000 0.0000 0.0001 0.0002 0.0000 0.0008 O37 0.0005 -0.0007 -0.0000 0.0039 -0.0054 -0.0004 O38 0.0001 -0.0007 0.0000 -0.0039 -0.0054 0.0004 O39 -0.0005 0.0007 0.0000 -0.0039 0.0054 0.0004 O40 -0.0001 0.0007 -0.0000 0.0039 0.0054 -0.0004 O41 -0.0002 0.0003 -0.0000 -0.0015 0.0021 -0.0004 O42 -0.0001 0.0003 0.0000 0.0015 0.0021 0.0004 O43 0.0002 -0.0003 0.0000 0.0015 -0.0021 0.0004 O44 0.0001 -0.0003 -0.0000 -0.0015 -0.0021 -0.0004 O45 -0.0002 -0.0003 0.0002 -0.0064 -0.0020 0.0015 O46 0.0004 -0.0003 -0.0002 0.0064 -0.0020 -0.0015 O47 0.0002 0.0003 -0.0002 0.0064 0.0020 -0.0015 O48 -0.0004 0.0003 0.0002 -0.0064 0.0020 0.0015 O49 0.0003 0.0000 0.0001 0.0055 0.0002 0.0010 O50 -0.0003 0.0000 -0.0001 -0.0055 0.0002 -0.0010 O51 -0.0003 -0.0000 -0.0001 -0.0055 -0.0002 -0.0010 O52 0.0003 -0.0000 0.0001 0.0055 -0.0002 0.0010 O53 -0.0001 0.0000 -0.0002 -0.0018 0.0000 -0.0016 O54 0.0001 0.0000 0.0002 0.0018 0.0000 0.0016 H1 -0.0001 0.0000 -0.0003 -0.0023 0.0000 -0.0028 H2 0.0001 0.0000 0.0003 0.0023 0.0000 0.0028 H3 0.0001 0.0000 0.0002 0.0011 0.0000 0.0021 H4 -0.0001 0.0000 -0.0002 -0.0011 0.0000 -0.0021 H5 0.0005 0.0000 0.0002 0.0090 0.0000 0.0017 H6 -0.0005 0.0000 -0.0002 -0.0090 0.0000 -0.0017 H7 -0.0002 0.0000 -0.0002 -0.0046 0.0000 -0.0024 H8 0.0002 0.0000 0.0002 0.0046 0.0000 0.0024 H9 -0.0002 0.0001 -0.0004 -0.0028 0.0008 -0.0036 H10 0.0001 0.0001 0.0004 0.0028 0.0008 0.0036 H11 0.0002 -0.0001 0.0004 0.0028 -0.0008 0.0036 H12 -0.0001 -0.0001 -0.0004 -0.0028 -0.0008 -0.0036 H13 -0.0003 0.0008 -0.0001 0.0013 0.0065 -0.0012 H14 -0.0005 0.0008 0.0001 -0.0013 0.0065 0.0012 H15 0.0003 -0.0008 0.0001 -0.0013 -0.0065 0.0012 H16 0.0005 -0.0008 -0.0001 0.0013 -0.0065 -0.0012 H17 -0.0004 0.0006 0.0002 -0.0023 0.0048 0.0022 H18 -0.0002 0.0006 -0.0002 0.0023 0.0048 -0.0022 H19 0.0004 -0.0006 -0.0002 0.0023 -0.0048 -0.0022 H20 0.0002 -0.0006 0.0002 -0.0023 -0.0048 0.0022 H21 -0.0002 0.0000 -0.0007 -0.0041 0.0001 -0.0065 H22 0.0002 0.0000 0.0007 0.0041 0.0001 0.0065 H23 0.0002 -0.0000 0.0007 0.0041 -0.0001 0.0065 H24 -0.0002 -0.0000 -0.0007 -0.0041 -0.0001 -0.0065 H25 0.0001 0.0001 0.0003 0.0020 0.0005 0.0028 H26 -0.0001 0.0001 -0.0003 -0.0020 0.0005 -0.0028 H27 -0.0001 -0.0001 -0.0003 -0.0020 -0.0005 -0.0028 H28 0.0001 -0.0001 0.0003 0.0020 -0.0005 0.0028 H29 0.0002 -0.0006 -0.0007 -0.0019 -0.0048 -0.0062 H30 0.0004 -0.0006 0.0007 0.0019 -0.0048 0.0062 H31 -0.0002 0.0006 0.0007 0.0019 0.0048 0.0062 H32 -0.0004 0.0006 -0.0007 -0.0019 0.0048 -0.0062 H33 -0.0001 0.0001 -0.0004 -0.0011 0.0008 -0.0035 H34 0.0000 0.0001 0.0004 0.0011 0.0008 0.0035 H35 0.0001 -0.0001 0.0004 0.0011 -0.0008 0.0035 H36 -0.0000 -0.0001 -0.0004 -0.0011 -0.0008 -0.0035 H37 -0.0004 0.0000 -0.0001 -0.0075 0.0003 -0.0011 H38 0.0004 0.0000 0.0001 0.0075 0.0003 0.0011 H39 0.0004 -0.0000 0.0001 0.0075 -0.0003 0.0011 H40 -0.0004 -0.0000 -0.0001 -0.0075 -0.0003 -0.0011 H41 -0.0004 0.0000 0.0013 -0.0088 0.0000 0.0124 maximum gradient = 0.0152 H42 0.0004 0.0000 -0.0013 0.0088 0.0000 -0.0124 H43 -0.0002 0.0000 0.0006 -0.0035 0.0000 0.0057 H44 0.0002 0.0000 -0.0006 0.0035 0.0000 -0.0057 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.060 6.072 0.299 8.431 K2 2.060 6.072 0.299 8.431 K3 2.079 6.110 0.348 8.536 K4 2.079 6.110 0.348 8.536 K5 2.060 6.084 0.316 8.460 K6 2.060 6.084 0.316 8.460 K7 2.060 6.084 0.316 8.460 K8 2.060 6.084 0.316 8.460 Mg1 0.271 0.433 0.299 1.004 Mg2 0.255 0.400 0.272 0.927 Mg3 0.279 0.442 0.300 1.021 Mg4 0.279 0.442 0.300 1.021 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 1.049 1.917 0.843 3.809 S2 1.049 1.917 0.843 3.809 S3 1.049 1.917 0.843 3.809 S4 1.049 1.917 0.843 3.809 S5 1.050 1.910 0.831 3.792 S6 1.050 1.910 0.831 3.792 S7 1.050 1.910 0.831 3.792 S8 1.050 1.910 0.831 3.792 Cl1 1.319 2.865 0.004 4.188 Cl2 1.319 2.865 0.004 4.188 Cl3 1.319 2.856 0.003 4.178 Cl4 1.319 2.856 0.003 4.178 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 1.262 2.929 0.015 4.206 O6 1.262 2.929 0.015 4.206 O7 1.262 2.929 0.015 4.206 O8 1.262 2.929 0.015 4.206 O9 1.264 2.934 0.016 4.215 O10 1.264 2.934 0.016 4.215 O11 1.264 2.934 0.016 4.215 O12 1.264 2.934 0.016 4.215 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 2.932 0.015 4.207 O18 1.260 2.932 0.015 4.207 O19 1.260 2.932 0.015 4.207 O20 1.260 2.932 0.015 4.207 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 4.237 O34 1.233 2.991 0.013 4.237 O35 1.231 3.005 0.012 4.248 O36 1.231 3.005 0.012 4.248 O37 1.240 2.977 0.012 4.229 O38 1.240 2.977 0.012 4.229 O39 1.240 2.977 0.012 4.229 O40 1.240 2.977 0.012 4.229 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 1.238 2.987 0.013 4.237 O46 1.238 2.987 0.013 4.237 O47 1.238 2.987 0.013 4.237 O48 1.238 2.987 0.013 4.237 O49 1.234 2.998 0.012 4.244 O50 1.234 2.998 0.012 4.244 O51 1.234 2.998 0.012 4.244 O52 1.234 2.998 0.012 4.244 O53 1.241 2.965 0.013 4.218 O54 1.241 2.965 0.013 4.218 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 0.144 0.006 0.000 0.150 H6 0.144 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 0.148 0.006 0.000 0.154 H14 0.148 0.006 0.000 0.154 H15 0.148 0.006 0.000 0.154 H16 0.148 0.006 0.000 0.154 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 0.154 H22 0.147 0.006 0.000 0.154 H23 0.147 0.006 0.000 0.154 H24 0.147 0.006 0.000 0.154 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 0.156 H30 0.150 0.006 0.000 0.156 H31 0.150 0.006 0.000 0.156 H32 0.150 0.006 0.000 0.156 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 5.192 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.245 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.947 eV with respect to the Fermi level. The center of the gap is located at 2.350878 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 29 January 2023 at 00:00:28 CST after 485732 s (134:55:32) Entire job completed on Sun 29 January 2023 at 00:00:28 CST after 485732 s (134:55:32) and running 1 tasks.