[Sun Feb 05 11:50:00 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 450.000 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 450.00 eV VASP energy: -689.316415 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -676.717085 eV Van der Waals: -12.599330 eV Initial VASP energy: -685.691520 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.624895 eV gained after 319 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.658207 -689.316415 eV = -33254.454 -66508.907 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 -0.010236 19.663964 -0.1 b 12.737192 -0.045034 12.692158 -0.4 c 9.491400 0.002599 9.493999 0.0 alpha 93.767046 0.348943 94.115989 0.4 beta 94.880000 0.436409 95.316409 0.5 gamma 39.437940 -0.211268 39.226673 -0.5 Volume 1505.438919 -13.440305 1491.998614 -0.9 Density: 2.177 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: 3.000 MPa = 30.000 bar XX YY ZZ YZ XZ XY Stress: -15.532 -19.003 24.998 -0.000 -4.955 -0.000 MPa = -155.320 -190.030 249.980 -0.000 -49.550 -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 0.6964 0.0000 0.4143 K2 0.3085 0.0000 0.5806 0.3036 0.0000 0.5857 K3 0.1927 0.0000 0.9394 0.1921 0.0000 0.9482 K4 0.8073 0.0000 0.0606 0.8079 0.0000 0.0518 K5 0.8883 0.6127 0.8477 0.8878 0.6148 0.8418 K6 0.4991 0.6127 0.1523 0.4973 0.6148 0.1582 K7 0.1117 0.3873 0.1523 0.1122 0.3852 0.1582 K8 0.5009 0.3873 0.8477 0.5027 0.3852 0.8418 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 0.7507 0.4978 0.2423 Mg6 0.7514 0.4970 0.7518 0.7515 0.4978 0.7577 Mg7 0.2484 0.5030 0.7518 0.2493 0.5022 0.7577 Mg8 0.2486 0.5030 0.2482 0.2485 0.5022 0.2423 S1 0.7659 0.6625 0.5170 0.7648 0.6627 0.5176 S2 0.5716 0.6625 0.4830 0.5726 0.6627 0.4824 S3 0.2341 0.3375 0.4830 0.2352 0.3373 0.4824 S4 0.4284 0.3375 0.5170 0.4274 0.3373 0.5176 S5 0.7340 0.3350 0.9865 0.7308 0.3404 0.9830 S6 0.9310 0.3350 0.0135 0.9288 0.3404 0.0170 S7 0.2660 0.6650 0.0135 0.2692 0.6596 0.0170 S8 0.0690 0.6650 0.9865 0.0712 0.6596 0.9830 Cl1 0.2124 0.0000 0.2735 0.2032 0.0000 0.2895 Cl2 0.7876 0.0000 0.7265 0.7968 0.0000 0.7105 Cl3 0.1397 0.0000 0.6230 0.1359 0.0000 0.6312 Cl4 0.8603 0.0000 0.3770 0.8641 0.0000 0.3688 Cl5 0.7892 0.7796 0.1356 0.7935 0.7790 0.1322 Cl6 0.4312 0.7796 0.8644 0.4274 0.7790 0.8678 Cl7 0.2108 0.2204 0.8644 0.2065 0.2210 0.8678 Cl8 0.5688 0.2204 0.1356 0.5726 0.2210 0.1322 O1 0.8387 0.4653 0.9154 0.8314 0.4788 0.9248 O2 0.6959 0.4653 0.0846 0.6898 0.4788 0.0752 O3 0.1613 0.5347 0.0846 0.1686 0.5212 0.0752 O4 0.3041 0.5347 0.9154 0.3102 0.5212 0.9248 O5 0.8028 0.5369 0.4142 0.8090 0.5212 0.4274 O6 0.6603 0.5369 0.5858 0.6698 0.5212 0.5726 O7 0.1972 0.4631 0.5858 0.1910 0.4788 0.5726 O8 0.3397 0.4631 0.4142 0.3302 0.4788 0.4274 O9 0.7630 0.6243 0.6575 0.7507 0.6458 0.6606 O10 0.6127 0.6243 0.3425 0.6035 0.6458 0.3394 O11 0.2370 0.3757 0.3425 0.2493 0.3542 0.3394 O12 0.3873 0.3757 0.6575 0.3965 0.3542 0.6606 O13 0.6594 0.8282 0.4714 0.6593 0.8236 0.4508 O14 0.5124 0.8282 0.5286 0.5171 0.8236 0.5492 O15 0.3406 0.1718 0.5286 0.3407 0.1764 0.5492 O16 0.4876 0.1718 0.4714 0.4829 0.1764 0.4508 O17 0.9853 0.1727 0.9631 0.9818 0.1785 0.9604 O18 0.8420 0.1727 0.0369 0.8398 0.1785 0.0396 O19 0.0147 0.8273 0.0369 0.0182 0.8215 0.0396 O20 0.1580 0.8273 0.9631 0.1602 0.8215 0.9604 O21 0.8922 0.3686 0.1564 0.8942 0.3687 0.1635 O22 0.7392 0.3686 0.8436 0.7371 0.3687 0.8365 O23 0.1078 0.6314 0.8436 0.1058 0.6313 0.8365 O24 0.2608 0.6314 0.1564 0.2629 0.6313 0.1635 O25 0.8400 0.6652 0.5262 0.8375 0.6691 0.5266 O26 0.4948 0.6652 0.4738 0.4934 0.6691 0.4734 O27 0.1600 0.3348 0.4738 0.1625 0.3309 0.4734 O28 0.5052 0.3348 0.5262 0.5066 0.3309 0.5266 O29 0.0064 0.3332 0.0178 0.0053 0.3373 0.0196 O30 0.6604 0.3332 0.9822 0.6574 0.3373 0.9804 O31 0.9936 0.6668 0.9822 0.9947 0.6627 0.9804 O32 0.3396 0.6668 0.0178 0.3426 0.6627 0.0196 O33 0.0401 0.0000 0.2191 0.0375 0.0000 0.2131 O34 0.9599 0.0000 0.7809 0.9625 0.0000 0.7869 O35 0.5210 0.0000 0.7200 0.5372 0.0000 0.7071 O36 0.4790 0.0000 0.2800 0.4628 0.0000 0.2929 O37 0.0386 0.3478 0.6519 0.0411 0.3427 0.6485 O38 0.6135 0.3478 0.3481 0.6162 0.3427 0.3515 O39 0.9614 0.6522 0.3481 0.9589 0.6573 0.3515 O40 0.3865 0.6522 0.6519 0.3838 0.6573 0.6485 O41 0.6673 0.7169 0.1466 0.6706 0.7252 0.1731 O42 0.6157 0.7169 0.8534 0.6042 0.7252 0.8269 O43 0.3327 0.2831 0.8534 0.3294 0.2748 0.8269 O44 0.3843 0.2831 0.1466 0.3958 0.2748 0.1731 O45 0.8843 0.2710 0.6484 0.8858 0.2992 0.6454 O46 0.8447 0.2710 0.3516 0.8150 0.2992 0.3546 O47 0.1157 0.7290 0.3516 0.1142 0.7008 0.3546 O48 0.1553 0.7290 0.6484 0.1850 0.7008 0.6454 O49 0.0107 0.3720 0.3425 0.0092 0.3743 0.3406 O50 0.6174 0.3720 0.6575 0.6165 0.3743 0.6594 O51 0.9893 0.6280 0.6575 0.9908 0.6257 0.6594 O52 0.3826 0.6280 0.3425 0.3835 0.6257 0.3406 O53 0.6469 0.0000 0.8420 0.6613 0.0000 0.8335 O54 0.3531 0.0000 0.1580 0.3387 0.0000 0.1665 H1 0.0910 0.0000 0.2310 0.0866 0.0000 0.2435 H2 0.9090 0.0000 0.7690 0.9134 0.0000 0.7565 H3 0.0140 0.0000 0.3050 0.0136 0.0000 0.2981 H4 0.9860 0.0000 0.6950 0.9864 0.0000 0.7019 H5 0.5706 0.0000 0.7530 0.5862 0.0000 0.7461 H6 0.4294 0.0000 0.2470 0.4138 0.0000 0.2539 H7 0.5000 0.0000 0.8120 0.5118 0.0000 0.7901 H8 0.5000 0.0000 0.1880 0.4882 0.0000 0.2099 H9 0.0969 0.3000 0.7240 0.0954 0.3041 0.7259 H10 0.6031 0.3000 0.2760 0.6005 0.3041 0.2741 H11 0.9031 0.7000 0.2760 0.9046 0.6959 0.2741 H12 0.3969 0.7000 0.7240 0.3995 0.6959 0.7259 H13 0.0574 0.2498 0.6340 0.0594 0.2457 0.6276 H14 0.6928 0.2498 0.3660 0.6949 0.2457 0.3724 H15 0.9426 0.7502 0.3660 0.9406 0.7543 0.3724 H16 0.3072 0.7502 0.6340 0.3051 0.7543 0.6276 H17 0.7108 0.7300 0.1400 0.7165 0.7202 0.1282 H18 0.5592 0.7300 0.8600 0.5633 0.7202 0.8718 H19 0.2892 0.2700 0.8600 0.2835 0.2798 0.8718 H20 0.4408 0.2700 0.1400 0.4367 0.2798 0.1282 H21 0.6001 0.8078 0.1980 0.6553 0.7819 0.2639 H22 0.5921 0.8078 0.8020 0.5628 0.7819 0.7361 H23 0.3999 0.1922 0.8020 0.3447 0.2181 0.7361 H24 0.4079 0.1922 0.1980 0.4372 0.2181 0.2639 H25 0.9578 0.2136 0.6510 0.8826 0.3384 0.5564 H26 0.8286 0.2136 0.3490 0.7790 0.3384 0.4436 H27 0.0422 0.7864 0.3490 0.1174 0.6616 0.4436 H28 0.1714 0.7864 0.6510 0.2210 0.6616 0.5564 H29 0.8977 0.1878 0.6950 0.9618 0.2090 0.6803 H30 0.9145 0.1878 0.3050 0.8293 0.2090 0.3197 H31 0.1023 0.8122 0.3050 0.0382 0.7910 0.3197 H32 0.0855 0.8122 0.6950 0.1707 0.7910 0.6803 H33 0.0752 0.2508 0.3270 0.0740 0.2515 0.3353 H34 0.6740 0.2508 0.6730 0.6745 0.2515 0.6647 H35 0.9248 0.7492 0.6730 0.9260 0.7485 0.6647 H36 0.3260 0.7492 0.3270 0.3255 0.7485 0.3353 H37 0.9478 0.4100 0.2930 0.9522 0.3993 0.2867 H38 0.6422 0.4100 0.7070 0.6485 0.3993 0.7133 H39 0.0522 0.5900 0.7070 0.0478 0.6007 0.7133 H40 0.3578 0.5900 0.2930 0.3515 0.6007 0.2867 H41 0.6921 0.0000 0.8010 0.7079 0.0000 0.8004 H42 0.3079 0.0000 0.1990 0.2921 0.0000 0.1996 H43 0.6490 0.0000 0.9473 0.6648 0.0000 0.9373 H44 0.3510 0.0000 0.0527 0.3352 0.0000 0.0627 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0003 0.0000 0.0008 0.0052 -0.0000 0.0072 K2 -0.0003 0.0000 -0.0008 -0.0052 -0.0000 -0.0072 K3 0.0001 0.0000 -0.0003 0.0013 -0.0000 -0.0029 K4 -0.0001 0.0000 0.0003 -0.0013 -0.0000 0.0029 K5 -0.0004 0.0005 0.0002 -0.0024 0.0044 0.0022 K6 -0.0002 0.0005 -0.0002 0.0024 0.0044 -0.0022 K7 0.0004 -0.0005 -0.0002 0.0024 -0.0044 -0.0022 K8 0.0002 -0.0005 0.0002 -0.0024 -0.0044 0.0022 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 0.0001 0.0003 -0.0001 0.0054 0.0027 -0.0010 Mg6 -0.0004 0.0003 0.0001 -0.0054 0.0027 0.0010 Mg7 -0.0001 -0.0003 0.0001 -0.0054 -0.0027 0.0010 Mg8 0.0004 -0.0003 -0.0001 0.0054 -0.0027 -0.0010 S1 -0.0007 0.0008 0.0002 -0.0050 0.0066 0.0016 S2 -0.0002 0.0008 -0.0002 0.0050 0.0066 -0.0016 S3 0.0007 -0.0008 -0.0002 0.0050 -0.0066 -0.0016 S4 0.0002 -0.0008 0.0002 -0.0050 -0.0066 0.0016 S5 0.0006 -0.0003 0.0004 0.0086 -0.0026 0.0039 S6 -0.0003 -0.0003 -0.0004 -0.0086 -0.0026 -0.0039 S7 -0.0006 0.0003 -0.0004 -0.0086 0.0026 -0.0039 S8 0.0003 0.0003 0.0004 0.0086 0.0026 0.0039 Cl1 0.0000 0.0000 -0.0005 0.0010 -0.0000 -0.0051 Cl2 -0.0000 0.0000 0.0005 -0.0010 -0.0000 0.0051 Cl3 0.0001 0.0000 -0.0005 0.0017 -0.0000 -0.0050 Cl4 -0.0001 0.0000 0.0005 -0.0017 -0.0000 0.0050 Cl5 0.0001 -0.0002 0.0004 0.0004 -0.0017 0.0042 Cl6 0.0001 -0.0002 -0.0004 -0.0004 -0.0017 -0.0042 Cl7 -0.0001 0.0002 -0.0004 -0.0004 0.0017 -0.0042 Cl8 -0.0001 0.0002 0.0004 0.0004 0.0017 0.0042 O1 0.0006 -0.0008 0.0004 0.0036 -0.0067 0.0042 O2 0.0002 -0.0008 -0.0004 -0.0036 -0.0067 -0.0042 O3 -0.0006 0.0008 -0.0004 -0.0036 0.0067 -0.0042 O4 -0.0002 0.0008 0.0004 0.0036 0.0067 0.0042 O5 0.0003 0.0003 0.0013 0.0068 0.0022 0.0127 O6 -0.0005 0.0003 -0.0013 -0.0068 0.0022 -0.0127 O7 -0.0003 -0.0003 -0.0013 -0.0068 -0.0022 -0.0127 O8 0.0005 -0.0003 0.0013 0.0068 -0.0022 0.0127 O9 0.0005 -0.0011 0.0004 -0.0015 -0.0087 0.0037 O10 0.0006 -0.0011 -0.0004 0.0015 -0.0087 -0.0037 O11 -0.0005 0.0011 -0.0004 0.0015 0.0087 -0.0037 O12 -0.0006 0.0011 0.0004 -0.0015 0.0087 0.0037 O13 -0.0010 0.0013 -0.0012 -0.0065 0.0103 -0.0111 O14 -0.0003 0.0013 0.0012 0.0065 0.0103 0.0111 O15 0.0010 -0.0013 0.0012 0.0065 -0.0103 0.0111 O16 0.0003 -0.0013 -0.0012 -0.0065 -0.0103 -0.0111 O17 -0.0004 0.0000 -0.0000 -0.0073 0.0000 -0.0004 O18 0.0004 0.0000 0.0000 0.0073 0.0000 0.0004 O19 0.0004 -0.0000 0.0000 0.0073 -0.0000 0.0004 O20 -0.0004 -0.0000 -0.0000 -0.0073 -0.0000 -0.0004 O21 0.0004 -0.0001 -0.0007 0.0074 -0.0008 -0.0070 O22 -0.0003 -0.0001 0.0007 -0.0074 -0.0008 0.0070 O23 -0.0004 0.0001 0.0007 -0.0074 0.0008 0.0070 O24 0.0003 0.0001 -0.0007 0.0074 0.0008 -0.0070 O25 0.0008 -0.0012 -0.0003 0.0043 -0.0093 -0.0026 O26 0.0004 -0.0012 0.0003 -0.0043 -0.0093 0.0026 O27 -0.0008 0.0012 0.0003 -0.0043 0.0093 0.0026 O28 -0.0004 0.0012 -0.0003 0.0043 0.0093 -0.0026 O29 0.0005 -0.0002 -0.0000 0.0072 -0.0019 -0.0004 O30 -0.0002 -0.0002 0.0000 -0.0072 -0.0019 0.0004 O31 -0.0005 0.0002 0.0000 -0.0072 0.0019 0.0004 O32 0.0002 0.0002 -0.0000 0.0072 0.0019 -0.0004 O33 0.0007 0.0000 0.0006 0.0128 -0.0000 0.0057 O34 -0.0007 0.0000 -0.0006 -0.0128 -0.0000 -0.0057 O35 -0.0000 0.0000 0.0001 -0.0007 -0.0000 0.0014 O36 0.0000 0.0000 -0.0001 0.0007 -0.0000 -0.0014 O37 -0.0008 0.0011 0.0001 -0.0043 0.0090 0.0005 O38 -0.0003 0.0011 -0.0001 0.0043 0.0090 -0.0005 O39 0.0008 -0.0011 -0.0001 0.0043 -0.0090 -0.0005 O40 0.0003 -0.0011 0.0001 -0.0043 -0.0090 0.0005 O41 -0.0004 0.0008 -0.0005 -0.0004 0.0063 -0.0049 O42 -0.0003 0.0008 0.0005 0.0004 0.0063 0.0049 O43 0.0004 -0.0008 0.0005 0.0004 -0.0063 0.0049 O44 0.0003 -0.0008 -0.0005 -0.0004 -0.0063 -0.0049 O45 -0.0005 0.0002 0.0006 -0.0093 0.0015 0.0053 O46 0.0004 0.0002 -0.0006 0.0093 0.0015 -0.0053 O47 0.0005 -0.0002 -0.0006 0.0093 -0.0015 -0.0053 O48 -0.0004 -0.0002 0.0006 -0.0093 -0.0015 0.0053 O49 0.0006 -0.0017 -0.0004 -0.0045 -0.0137 -0.0035 O50 0.0011 -0.0017 0.0004 0.0045 -0.0137 0.0035 O51 -0.0006 0.0017 0.0004 0.0045 0.0137 0.0035 O52 -0.0011 0.0017 -0.0004 -0.0045 0.0137 -0.0035 O53 -0.0000 0.0000 0.0001 -0.0002 -0.0000 0.0010 O54 0.0000 0.0000 -0.0001 0.0002 -0.0000 -0.0010 H1 -0.0001 0.0000 -0.0002 -0.0020 -0.0000 -0.0015 H2 0.0001 0.0000 0.0002 0.0020 -0.0000 0.0015 H3 -0.0003 0.0000 0.0001 -0.0059 -0.0000 0.0008 H4 0.0003 0.0000 -0.0001 0.0059 -0.0000 -0.0008 H5 0.0004 0.0000 -0.0009 0.0089 -0.0000 -0.0084 H6 -0.0004 0.0000 0.0009 -0.0089 -0.0000 0.0084 H7 -0.0009 0.0000 0.0007 -0.0188 -0.0000 0.0066 maximum gradient = 0.0199 H8 0.0009 0.0000 -0.0007 0.0188 -0.0000 -0.0066 H9 -0.0005 0.0011 0.0008 0.0006 0.0088 0.0071 H10 -0.0006 0.0011 -0.0008 -0.0006 0.0088 -0.0071 H11 0.0005 -0.0011 -0.0008 -0.0006 -0.0088 -0.0071 H12 0.0006 -0.0011 0.0008 0.0006 -0.0088 0.0071 H13 0.0001 -0.0004 -0.0006 -0.0014 -0.0029 -0.0061 H14 0.0003 -0.0004 0.0006 0.0014 -0.0029 0.0061 H15 -0.0001 0.0004 0.0006 0.0014 0.0029 0.0061 H16 -0.0003 0.0004 -0.0006 -0.0014 0.0029 -0.0061 H17 -0.0005 0.0003 -0.0001 -0.0064 0.0023 -0.0010 H18 0.0002 0.0003 0.0001 0.0064 0.0023 0.0010 H19 0.0005 -0.0003 0.0001 0.0064 -0.0023 0.0010 H20 -0.0002 -0.0003 -0.0001 -0.0064 -0.0023 -0.0010 H21 0.0005 -0.0007 -0.0010 0.0034 -0.0056 -0.0098 H22 0.0002 -0.0007 0.0010 -0.0034 -0.0056 0.0098 H23 -0.0005 0.0007 0.0010 -0.0034 0.0056 0.0098 H24 -0.0002 0.0007 -0.0010 0.0034 0.0056 -0.0098 H25 0.0003 -0.0007 -0.0003 -0.0011 -0.0059 -0.0024 H26 0.0004 -0.0007 0.0003 0.0011 -0.0059 0.0024 H27 -0.0003 0.0007 0.0003 0.0011 0.0059 0.0024 H28 -0.0004 0.0007 -0.0003 -0.0011 0.0059 -0.0024 H29 -0.0000 0.0007 0.0009 0.0048 0.0053 0.0087 H30 -0.0006 0.0007 -0.0009 -0.0048 0.0053 -0.0087 H31 0.0000 -0.0007 -0.0009 -0.0048 -0.0053 -0.0087 H32 0.0006 -0.0007 0.0009 0.0048 -0.0053 0.0087 H33 0.0003 -0.0003 -0.0005 0.0033 -0.0026 -0.0043 H34 0.0000 -0.0003 0.0005 -0.0033 -0.0026 0.0043 H35 -0.0003 0.0003 0.0005 -0.0033 0.0026 0.0043 H36 -0.0000 0.0003 -0.0005 0.0033 0.0026 -0.0043 H37 -0.0003 0.0008 0.0001 0.0019 0.0062 0.0014 H38 -0.0005 0.0008 -0.0001 -0.0019 0.0062 -0.0014 H39 0.0003 -0.0008 -0.0001 -0.0019 -0.0062 -0.0014 H40 0.0005 -0.0008 0.0001 0.0019 -0.0062 0.0014 H41 -0.0005 0.0000 0.0002 -0.0094 -0.0000 0.0022 H42 0.0005 0.0000 -0.0002 0.0094 -0.0000 -0.0022 H43 0.0001 0.0000 0.0009 0.0013 -0.0000 0.0088 H44 -0.0001 0.0000 -0.0009 -0.0013 -0.0000 -0.0088 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.038 6.025 0.229 8.291 K2 2.038 6.025 0.229 8.291 K3 2.066 6.083 0.311 8.460 K4 2.066 6.083 0.311 8.460 K5 2.049 6.058 0.278 8.385 K6 2.049 6.058 0.278 8.385 K7 2.049 6.058 0.278 8.385 K8 2.049 6.058 0.278 8.385 Mg1 0.261 0.409 0.278 0.949 Mg2 0.249 0.388 0.264 0.901 Mg3 0.268 0.418 0.279 0.965 Mg4 0.268 0.418 0.279 0.965 Mg5 0.258 0.392 0.259 0.909 Mg6 0.258 0.392 0.259 0.909 Mg7 0.258 0.392 0.259 0.909 Mg8 0.258 0.392 0.259 0.909 S1 1.049 1.907 0.827 3.783 S2 1.049 1.907 0.827 3.783 S3 1.049 1.907 0.827 3.783 S4 1.049 1.907 0.827 3.783 S5 1.049 1.905 0.827 3.781 S6 1.049 1.905 0.827 3.781 S7 1.049 1.905 0.827 3.781 S8 1.049 1.905 0.827 3.781 Cl1 1.318 2.859 0.004 4.181 Cl2 1.318 2.859 0.004 4.181 Cl3 1.318 2.852 0.003 4.173 Cl4 1.318 2.852 0.003 4.173 Cl5 1.318 2.863 0.003 4.183 Cl6 1.318 2.863 0.003 4.183 Cl7 1.318 2.863 0.003 4.183 Cl8 1.318 2.863 0.003 4.183 O1 1.260 2.932 0.015 4.206 O2 1.260 2.932 0.015 4.206 O3 1.260 2.932 0.015 4.206 O4 1.260 2.932 0.015 4.206 O5 1.263 2.920 0.015 4.198 O6 1.263 2.920 0.015 4.198 O7 1.263 2.920 0.015 4.198 O8 1.263 2.920 0.015 4.198 O9 1.264 2.923 0.016 4.204 O10 1.264 2.923 0.016 4.204 O11 1.264 2.923 0.016 4.204 O12 1.264 2.923 0.016 4.204 O13 1.259 2.927 0.014 4.200 O14 1.259 2.927 0.014 4.200 O15 1.259 2.927 0.014 4.200 O16 1.259 2.927 0.014 4.200 O17 1.259 2.929 0.014 4.202 O18 1.259 2.929 0.014 4.202 O19 1.259 2.929 0.014 4.202 O20 1.259 2.929 0.014 4.202 O21 1.259 2.923 0.014 4.197 O22 1.259 2.923 0.014 4.197 O23 1.259 2.923 0.014 4.197 O24 1.259 2.923 0.014 4.197 O25 1.260 2.927 0.015 4.202 O26 1.260 2.927 0.015 4.202 O27 1.260 2.927 0.015 4.202 O28 1.260 2.927 0.015 4.202 O29 1.269 2.901 0.017 4.188 O30 1.269 2.901 0.017 4.188 O31 1.269 2.901 0.017 4.188 O32 1.269 2.901 0.017 4.188 O33 1.232 2.987 0.013 4.232 O34 1.232 2.987 0.013 4.232 O35 1.230 3.000 0.012 4.242 O36 1.230 3.000 0.012 4.242 O37 1.237 2.976 0.012 4.225 O38 1.237 2.976 0.012 4.225 O39 1.237 2.976 0.012 4.225 O40 1.237 2.976 0.012 4.225 O41 1.242 2.969 0.013 4.225 O42 1.242 2.969 0.013 4.225 O43 1.242 2.969 0.013 4.225 O44 1.242 2.969 0.013 4.225 O45 1.236 2.981 0.013 4.230 O46 1.236 2.981 0.013 4.230 O47 1.236 2.981 0.013 4.230 O48 1.236 2.981 0.013 4.230 O49 1.232 2.993 0.011 4.237 O50 1.232 2.993 0.011 4.237 O51 1.232 2.993 0.011 4.237 O52 1.232 2.993 0.011 4.237 O53 1.239 2.963 0.012 4.214 O54 1.239 2.963 0.012 4.214 H1 0.150 0.006 0.000 0.156 H2 0.150 0.006 0.000 0.156 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 0.161 H8 0.155 0.006 0.000 0.161 H9 0.141 0.006 0.000 0.148 H10 0.141 0.006 0.000 0.148 H11 0.141 0.006 0.000 0.148 H12 0.141 0.006 0.000 0.148 H13 0.148 0.006 0.000 0.155 H14 0.148 0.006 0.000 0.155 H15 0.148 0.006 0.000 0.155 H16 0.148 0.006 0.000 0.155 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 0.149 0.006 0.000 0.156 H26 0.149 0.006 0.000 0.156 H27 0.149 0.006 0.000 0.156 H28 0.149 0.006 0.000 0.156 H29 0.149 0.006 0.000 0.156 H30 0.149 0.006 0.000 0.156 H31 0.149 0.006 0.000 0.156 H32 0.149 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 0.144 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 0.146 0.006 0.000 0.152 H42 0.146 0.006 0.000 0.152 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 4.969 eV. The valence band (#280) maximum is located near (0.00 0.50 0.00), at -0.268 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.701 eV with respect to the Fermi level. The center of the gap is located at 2.216425 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 08 February 2023 at 12:11:57 CST after 260512 s (72:21:52) Entire job completed on Wed 08 February 2023 at 12:11:57 CST after 260513 s (72:21:53) and running 1 tasks.