[Fri Mar 10 21:52:53 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. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-04 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 0.254 x 0.393 x 0.335 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: Convergence criterion for ionic relaxations is 0.04 eV/Ang 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 400.00 eV VASP energy: -676.409671 eV for K8Mg8S8Cl8O54H44 cell Initial VASP energy: -676.363860 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.045811 eV gained after 18 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -338.204836 -676.409671 eV = -32631.798 -65263.596 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.582456 -0.032044 19.550412 -0.2 b 12.645394 -0.037542 12.607852 -0.3 c 9.408122 -0.038052 9.370070 -0.4 alpha 94.287676 0.202297 94.489973 0.2 beta 95.541010 0.254012 95.795022 0.3 gamma 39.259107 -0.093781 39.165327 -0.2 Volume 1467.419787 -16.212527 1451.207259 -1.1 Density: 2.238 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: 4.133 MPa = 41.328 bar XX YY ZZ YZ XZ XY Stress: 29.914 11.513 -53.825 -0.000 -8.646 -0.000 MPa = 299.142 115.127 -538.253 -0.000 -86.459 -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 0.6940 0.0000 0.4240 0.6945 0.0000 0.4245 K2 0.3060 0.0000 0.5760 0.3055 0.0000 0.5755 K3 0.1885 0.0000 0.9156 0.1888 0.0000 0.9152 K4 0.8115 0.0000 0.0844 0.8112 0.0000 0.0848 K5 0.8841 0.6190 0.8479 0.8843 0.6191 0.8476 K6 0.4968 0.6190 0.1521 0.4965 0.6191 0.1524 K7 0.1159 0.3810 0.1521 0.1157 0.3809 0.1524 K8 0.5032 0.3810 0.8479 0.5035 0.3809 0.8476 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 0.7508 0.4983 0.2492 0.7504 0.4993 0.2492 Mg6 0.7510 0.4983 0.7508 0.7503 0.4993 0.7508 Mg7 0.2492 0.5017 0.7508 0.2496 0.5007 0.7508 Mg8 0.2490 0.5017 0.2492 0.2497 0.5007 0.2492 S1 0.7670 0.6619 0.5168 0.7672 0.6623 0.5171 S2 0.5711 0.6619 0.4832 0.5706 0.6623 0.4829 S3 0.2330 0.3381 0.4832 0.2328 0.3377 0.4829 S4 0.4289 0.3381 0.5168 0.4294 0.3377 0.5171 S5 0.7323 0.3362 0.9843 0.7317 0.3368 0.9842 S6 0.9315 0.3362 0.0157 0.9315 0.3368 0.0158 S7 0.2677 0.6638 0.0157 0.2683 0.6632 0.0158 S8 0.0685 0.6638 0.9843 0.0685 0.6632 0.9842 Cl1 0.2107 0.0000 0.2615 0.2109 0.0000 0.2621 Cl2 0.7893 0.0000 0.7385 0.7891 0.0000 0.7379 Cl3 0.1308 0.0000 0.5818 0.1300 0.0000 0.5807 Cl4 0.8692 0.0000 0.4182 0.8700 0.0000 0.4193 Cl5 0.7913 0.7826 0.1384 0.7913 0.7824 0.1382 Cl6 0.4261 0.7826 0.8616 0.4263 0.7824 0.8618 Cl7 0.2087 0.2174 0.8616 0.2087 0.2176 0.8618 Cl8 0.5739 0.2174 0.1384 0.5737 0.2176 0.1382 O1 0.8355 0.4709 0.9200 0.8345 0.4733 0.9209 O2 0.6936 0.4709 0.0800 0.6922 0.4733 0.0791 O3 0.1645 0.5291 0.0800 0.1655 0.5267 0.0791 O4 0.3064 0.5291 0.9200 0.3078 0.5267 0.9209 O5 0.8109 0.5255 0.4205 0.8122 0.5240 0.4211 O6 0.6635 0.5255 0.5795 0.6637 0.5240 0.5789 O7 0.1891 0.4745 0.5795 0.1878 0.4760 0.5789 O8 0.3365 0.4745 0.4205 0.3363 0.4760 0.4211 O9 0.7574 0.6357 0.6602 0.7570 0.6369 0.6609 O10 0.6069 0.6357 0.3398 0.6061 0.6369 0.3391 O11 0.2426 0.3643 0.3398 0.2430 0.3631 0.3391 O12 0.3931 0.3643 0.6602 0.3939 0.3631 0.6609 O13 0.6590 0.8260 0.4562 0.6590 0.8263 0.4549 O14 0.5150 0.8260 0.5438 0.5148 0.8263 0.5451 O15 0.3410 0.1740 0.5438 0.3410 0.1737 0.5451 O16 0.4850 0.1740 0.4562 0.4852 0.1737 0.4549 O17 0.9857 0.1705 0.9648 0.9856 0.1707 0.9639 O18 0.8438 0.1705 0.0352 0.8436 0.1707 0.0361 O19 0.0143 0.8295 0.0352 0.0144 0.8293 0.0361 O20 0.1562 0.8295 0.9648 0.1564 0.8293 0.9639 O21 0.8957 0.3678 0.1626 0.8961 0.3677 0.1633 O22 0.7365 0.3678 0.8374 0.7362 0.3677 0.8367 O23 0.1043 0.6322 0.8374 0.1039 0.6323 0.8367 O24 0.2635 0.6322 0.1626 0.2638 0.6323 0.1633 O25 0.8376 0.6734 0.5289 0.8374 0.6747 0.5302 O26 0.4890 0.6734 0.4711 0.4879 0.6747 0.4698 O27 0.1624 0.3266 0.4711 0.1626 0.3253 0.4698 O28 0.5110 0.3266 0.5289 0.5121 0.3253 0.5302 O29 0.0095 0.3303 0.0155 0.0095 0.3308 0.0157 O30 0.6602 0.3303 0.9845 0.6597 0.3308 0.9843 O31 0.9905 0.6697 0.9845 0.9905 0.6692 0.9843 O32 0.3398 0.6697 0.0155 0.3403 0.6692 0.0157 O33 0.0523 0.0000 0.2439 0.0530 0.0000 0.2456 O34 0.9477 0.0000 0.7561 0.9470 0.0000 0.7544 O35 0.5325 0.0000 0.7132 0.5330 0.0000 0.7134 O36 0.4675 0.0000 0.2868 0.4670 0.0000 0.2866 O37 0.0365 0.3454 0.6507 0.0360 0.3455 0.6507 O38 0.6180 0.3454 0.3493 0.6185 0.3455 0.3493 O39 0.9635 0.6546 0.3493 0.9640 0.6545 0.3493 O40 0.3820 0.6546 0.6507 0.3815 0.6545 0.6507 O41 0.6689 0.7253 0.1709 0.6683 0.7271 0.1701 O42 0.6058 0.7253 0.8291 0.6046 0.7271 0.8299 O43 0.3311 0.2747 0.8291 0.3317 0.2729 0.8299 O44 0.3942 0.2747 0.1709 0.3954 0.2729 0.1701 O45 0.8846 0.2713 0.6626 0.8848 0.2710 0.6630 O46 0.8441 0.2713 0.3374 0.8441 0.2710 0.3370 O47 0.1154 0.7287 0.3374 0.1152 0.7290 0.3370 O48 0.1559 0.7287 0.6626 0.1559 0.7290 0.6630 O49 0.0127 0.3691 0.3399 0.0121 0.3699 0.3390 O50 0.6182 0.3691 0.6601 0.6180 0.3699 0.6610 O51 0.9873 0.6309 0.6601 0.9879 0.6301 0.6610 O52 0.3818 0.6309 0.3399 0.3820 0.6301 0.3390 O53 0.6527 0.0000 0.8498 0.6530 0.0000 0.8500 O54 0.3473 0.0000 0.1502 0.3470 0.0000 0.1500 H1 0.1003 0.0000 0.2178 0.1012 0.0000 0.2204 H2 0.8997 0.0000 0.7822 0.8988 0.0000 0.7796 H3 0.0608 0.0000 0.3492 0.0614 0.0000 0.3515 H4 0.9392 0.0000 0.6508 0.9386 0.0000 0.6485 H5 0.5814 0.0000 0.7571 0.5819 0.0000 0.7583 H6 0.4186 0.0000 0.2429 0.4181 0.0000 0.2417 H7 0.5062 0.0000 0.7958 0.5064 0.0000 0.7959 H8 0.4938 0.0000 0.2042 0.4936 0.0000 0.2041 H9 0.0938 0.3027 0.7261 0.0938 0.3018 0.7264 H10 0.6036 0.3027 0.2739 0.6044 0.3018 0.2736 H11 0.9062 0.6973 0.2739 0.9062 0.6982 0.2736 H12 0.3964 0.6973 0.7261 0.3956 0.6982 0.7264 H13 0.0563 0.2484 0.6199 0.0555 0.2486 0.6184 H14 0.6953 0.2484 0.3801 0.6959 0.2486 0.3816 H15 0.9437 0.7516 0.3801 0.9445 0.7514 0.3816 H16 0.3047 0.7516 0.6199 0.3041 0.7514 0.6184 H17 0.7155 0.7235 0.1343 0.7155 0.7235 0.1322 H18 0.5609 0.7235 0.8657 0.5609 0.7235 0.8678 H19 0.2845 0.2765 0.8657 0.2845 0.2765 0.8678 H20 0.4391 0.2765 0.1343 0.4391 0.2765 0.1322 H21 0.6480 0.7844 0.2628 0.6487 0.7861 0.2625 H22 0.5676 0.7844 0.7372 0.5652 0.7861 0.7375 H23 0.3520 0.2156 0.7372 0.3513 0.2139 0.7375 H24 0.4324 0.2156 0.2628 0.4348 0.2139 0.2625 H25 0.9485 0.2205 0.6195 0.9489 0.2198 0.6198 H26 0.8309 0.2205 0.3805 0.8312 0.2198 0.3802 H27 0.0515 0.7795 0.3805 0.0511 0.7802 0.3802 H28 0.1691 0.7795 0.6195 0.1688 0.7802 0.6198 H29 0.9093 0.1839 0.7205 0.9099 0.1827 0.7203 H30 0.9068 0.1839 0.2795 0.9075 0.1827 0.2797 H31 0.0907 0.8161 0.2795 0.0901 0.8173 0.2797 H32 0.0932 0.8161 0.7205 0.0925 0.8173 0.7203 H33 0.0794 0.2471 0.3288 0.0793 0.2474 0.3280 H34 0.6735 0.2471 0.6712 0.6734 0.2474 0.6720 H35 0.9206 0.7529 0.6712 0.9207 0.7526 0.6720 H36 0.3265 0.7529 0.3288 0.3266 0.7526 0.3280 H37 0.9549 0.3929 0.2898 0.9545 0.3928 0.2883 H38 0.6522 0.3929 0.7102 0.6527 0.3928 0.7117 H39 0.0451 0.6071 0.7102 0.0455 0.6072 0.7117 H40 0.3478 0.6071 0.2898 0.3473 0.6072 0.2883 H41 0.6997 0.0000 0.8181 0.7001 0.0000 0.8189 H42 0.3003 0.0000 0.1819 0.2999 0.0000 0.1811 H43 0.6569 0.0000 0.9548 0.6569 0.0000 0.9555 H44 0.3431 0.0000 0.0452 0.3431 0.0000 0.0445 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0003 0.0000 0.0000 0.0060 -0.0000 0.0001 K2 -0.0003 0.0000 -0.0000 -0.0060 -0.0000 -0.0001 K3 -0.0004 0.0000 -0.0003 -0.0071 -0.0000 -0.0024 K4 0.0004 0.0000 0.0003 0.0071 -0.0000 0.0024 K5 0.0001 0.0003 0.0001 0.0058 0.0027 0.0010 K6 -0.0005 0.0003 -0.0001 -0.0058 0.0027 -0.0010 K7 -0.0001 -0.0003 -0.0001 -0.0058 -0.0027 -0.0010 K8 0.0005 -0.0003 0.0001 0.0058 -0.0027 0.0010 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 -0.0007 0.0010 -0.0005 -0.0037 0.0081 -0.0050 Mg6 -0.0003 0.0010 0.0005 0.0037 0.0081 0.0050 Mg7 0.0007 -0.0010 0.0005 0.0037 -0.0081 0.0050 Mg8 0.0003 -0.0010 -0.0005 -0.0037 -0.0081 -0.0050 S1 -0.0007 -0.0007 -0.0013 -0.0184 -0.0052 -0.0124 S2 0.0013 -0.0007 0.0013 0.0184 -0.0052 0.0124 S3 0.0007 0.0007 0.0013 0.0184 0.0052 0.0124 S4 -0.0013 0.0007 -0.0013 -0.0184 0.0052 -0.0124 S5 0.0004 0.0014 0.0018 0.0198 0.0115 0.0166 S6 -0.0018 0.0014 -0.0018 -0.0198 0.0115 -0.0166 S7 -0.0004 -0.0014 -0.0018 -0.0198 -0.0115 -0.0166 S8 0.0018 -0.0014 0.0018 0.0198 -0.0115 0.0166 Cl1 0.0004 0.0000 -0.0005 0.0078 -0.0000 -0.0045 Cl2 -0.0004 0.0000 0.0005 -0.0078 -0.0000 0.0045 Cl3 -0.0004 0.0000 -0.0011 -0.0061 -0.0000 -0.0107 Cl4 0.0004 0.0000 0.0011 0.0061 -0.0000 0.0107 Cl5 0.0015 -0.0005 0.0013 0.0229 -0.0043 0.0120 Cl6 -0.0010 -0.0005 -0.0013 -0.0229 -0.0043 -0.0120 Cl7 -0.0015 0.0005 -0.0013 -0.0229 0.0043 -0.0120 Cl8 0.0010 0.0005 0.0013 0.0229 0.0043 0.0120 O1 -0.0005 -0.0014 -0.0027 -0.0202 -0.0110 -0.0251 O2 0.0018 -0.0014 0.0027 0.0202 -0.0110 0.0251 O3 0.0005 0.0014 0.0027 0.0202 0.0110 0.0251 O4 -0.0018 0.0014 -0.0027 -0.0202 0.0110 -0.0251 O5 -0.0015 0.0029 -0.0003 0.0003 0.0236 -0.0030 O6 -0.0015 0.0029 0.0003 -0.0003 0.0236 0.0030 O7 0.0015 -0.0029 0.0003 -0.0003 -0.0236 0.0030 O8 0.0015 -0.0029 -0.0003 0.0003 -0.0236 -0.0030 O9 -0.0010 0.0003 0.0002 -0.0156 0.0028 0.0023 O10 0.0006 0.0003 -0.0002 0.0156 0.0028 -0.0023 O11 0.0010 -0.0003 -0.0002 0.0156 -0.0028 -0.0023 O12 -0.0006 -0.0003 0.0002 -0.0156 -0.0028 0.0023 O13 0.0001 0.0000 0.0016 0.0006 0.0001 0.0154 O14 -0.0001 0.0000 -0.0016 -0.0006 0.0001 -0.0154 O15 -0.0001 -0.0000 -0.0016 -0.0006 -0.0001 -0.0154 O16 0.0001 -0.0000 0.0016 0.0006 -0.0001 0.0154 O17 -0.0012 0.0003 0.0012 -0.0222 0.0024 0.0116 O18 0.0009 0.0003 -0.0012 0.0222 0.0024 -0.0116 O19 0.0012 -0.0003 -0.0012 0.0222 -0.0024 -0.0116 O20 -0.0009 -0.0003 0.0012 -0.0222 -0.0024 0.0116 O21 -0.0019 0.0005 0.0013 -0.0328 0.0043 0.0121 maximum gradient = 0.0352 O22 0.0013 0.0005 -0.0013 0.0328 0.0043 -0.0121 O23 0.0019 -0.0005 -0.0013 0.0328 -0.0043 -0.0121 O24 -0.0013 -0.0005 0.0013 -0.0328 -0.0043 0.0121 O25 0.0000 -0.0010 -0.0009 -0.0083 -0.0079 -0.0085 O26 0.0010 -0.0010 0.0009 0.0083 -0.0079 0.0085 O27 -0.0000 0.0010 0.0009 0.0083 0.0079 0.0085 O28 -0.0010 0.0010 -0.0009 -0.0083 0.0079 -0.0085 O29 0.0006 -0.0010 -0.0005 0.0031 -0.0077 -0.0047 O30 0.0003 -0.0010 0.0005 -0.0031 -0.0077 0.0047 O31 -0.0006 0.0010 0.0005 -0.0031 0.0077 0.0047 O32 -0.0003 0.0010 -0.0005 0.0031 0.0077 -0.0047 O33 0.0000 0.0000 0.0011 -0.0001 -0.0000 0.0104 O34 -0.0000 0.0000 -0.0011 0.0001 -0.0000 -0.0104 O35 0.0005 0.0000 0.0011 0.0091 -0.0000 0.0100 O36 -0.0005 0.0000 -0.0011 -0.0091 -0.0000 -0.0100 O37 0.0007 -0.0005 -0.0015 0.0092 -0.0043 -0.0142 O38 -0.0001 -0.0005 0.0015 -0.0092 -0.0043 0.0142 O39 -0.0007 0.0005 0.0015 -0.0092 0.0043 0.0142 O40 0.0001 0.0005 -0.0015 0.0092 0.0043 -0.0142 O41 0.0017 -0.0035 0.0011 -0.0023 -0.0279 0.0099 O42 0.0018 -0.0035 -0.0011 0.0023 -0.0279 -0.0099 O43 -0.0017 0.0035 -0.0011 0.0023 0.0279 -0.0099 O44 -0.0018 0.0035 0.0011 -0.0023 0.0279 0.0099 O45 -0.0011 0.0023 0.0013 0.0000 0.0186 0.0126 O46 -0.0012 0.0023 -0.0013 -0.0000 0.0186 -0.0126 O47 0.0011 -0.0023 -0.0013 -0.0000 -0.0186 -0.0126 O48 0.0012 -0.0023 0.0013 0.0000 -0.0186 0.0126 O49 -0.0003 0.0016 0.0014 0.0086 0.0131 0.0128 O50 -0.0013 0.0016 -0.0014 -0.0086 0.0131 -0.0128 O51 0.0003 -0.0016 -0.0014 -0.0086 -0.0131 -0.0128 O52 0.0013 -0.0016 0.0014 0.0086 -0.0131 0.0128 O53 0.0006 0.0000 0.0015 0.0114 -0.0000 0.0144 O54 -0.0006 0.0000 -0.0015 -0.0114 -0.0000 -0.0144 H1 0.0001 0.0000 0.0015 0.0011 -0.0000 0.0141 H2 -0.0001 0.0000 -0.0015 -0.0011 -0.0000 -0.0141 H3 0.0007 0.0000 0.0014 0.0134 -0.0000 0.0129 H4 -0.0007 0.0000 -0.0014 -0.0134 -0.0000 -0.0129 H5 -0.0004 0.0000 -0.0019 -0.0054 -0.0000 -0.0178 H6 0.0004 0.0000 0.0019 0.0054 -0.0000 0.0178 H7 0.0010 0.0000 -0.0015 0.0200 -0.0000 -0.0138 H8 -0.0010 0.0000 0.0015 -0.0200 -0.0000 0.0138 H9 -0.0010 -0.0008 -0.0014 -0.0254 -0.0064 -0.0132 H10 0.0018 -0.0008 0.0014 0.0254 -0.0064 0.0132 H11 0.0010 0.0008 0.0014 0.0254 0.0064 0.0132 H12 -0.0018 0.0008 -0.0014 -0.0254 0.0064 -0.0132 H13 -0.0003 0.0005 0.0005 -0.0010 0.0039 0.0045 H14 -0.0002 0.0005 -0.0005 0.0010 0.0039 -0.0045 H15 0.0003 -0.0005 -0.0005 0.0010 -0.0039 -0.0045 H16 0.0002 -0.0005 0.0005 -0.0010 -0.0039 0.0045 H17 -0.0007 0.0006 -0.0030 -0.0046 0.0046 -0.0278 H18 0.0001 0.0006 0.0030 0.0046 0.0046 0.0278 H19 0.0007 -0.0006 0.0030 0.0046 -0.0046 0.0278 H20 -0.0001 -0.0006 -0.0030 -0.0046 -0.0046 -0.0278 H21 0.0015 0.0002 0.0001 0.0307 0.0017 0.0012 H22 -0.0017 0.0002 -0.0001 -0.0307 0.0017 -0.0012 H23 -0.0015 -0.0002 -0.0001 -0.0307 -0.0017 -0.0012 H24 0.0017 -0.0002 0.0001 0.0307 -0.0017 0.0012 H25 -0.0003 0.0006 -0.0002 0.0012 0.0050 -0.0020 H26 -0.0004 0.0006 0.0002 -0.0012 0.0050 0.0020 H27 0.0003 -0.0006 0.0002 -0.0012 -0.0050 0.0020 H28 0.0004 -0.0006 -0.0002 0.0012 -0.0050 -0.0020 H29 -0.0012 0.0005 -0.0002 -0.0174 0.0043 -0.0014 H30 0.0006 0.0005 0.0002 0.0174 0.0043 0.0014 H31 0.0012 -0.0005 0.0002 0.0174 -0.0043 0.0014 H32 -0.0006 -0.0005 -0.0002 -0.0174 -0.0043 -0.0014 H33 0.0004 -0.0001 -0.0005 0.0081 -0.0006 -0.0049 H34 -0.0004 -0.0001 0.0005 -0.0081 -0.0006 0.0049 H35 -0.0004 0.0001 0.0005 -0.0081 0.0006 0.0049 H36 0.0004 0.0001 -0.0005 0.0081 0.0006 -0.0049 H37 -0.0000 0.0007 -0.0002 0.0065 0.0060 -0.0019 H38 -0.0007 0.0007 0.0002 -0.0065 0.0060 0.0019 H39 0.0000 -0.0007 0.0002 -0.0065 -0.0060 0.0019 H40 0.0007 -0.0007 -0.0002 0.0065 -0.0060 -0.0019 H41 -0.0003 0.0000 0.0015 -0.0067 -0.0000 0.0141 H42 0.0003 0.0000 -0.0015 0.0067 -0.0000 -0.0141 H43 0.0009 0.0000 -0.0005 0.0171 -0.0000 -0.0044 H44 -0.0009 0.0000 0.0005 -0.0171 -0.0000 0.0044 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.049 6.051 0.271 8.371 K2 2.049 6.051 0.271 8.371 K3 2.065 6.083 0.313 8.461 K4 2.065 6.083 0.313 8.461 K5 2.056 6.076 0.304 8.436 K6 2.056 6.075 0.304 8.436 K7 2.056 6.076 0.304 8.436 K8 2.056 6.075 0.304 8.436 Mg1 0.268 0.426 0.294 0.988 Mg2 0.252 0.381 0.257 0.890 Mg3 0.271 0.423 0.283 0.977 Mg4 0.271 0.423 0.283 0.977 Mg5 0.261 0.403 0.270 0.934 Mg6 0.261 0.403 0.270 0.934 Mg7 0.261 0.403 0.270 0.934 Mg8 0.261 0.403 0.270 0.934 S1 1.049 1.915 0.842 3.806 S2 1.049 1.915 0.842 3.806 S3 1.049 1.915 0.842 3.806 S4 1.049 1.915 0.842 3.806 S5 1.049 1.912 0.838 3.798 S6 1.049 1.912 0.838 3.798 S7 1.049 1.912 0.838 3.798 S8 1.049 1.912 0.838 3.798 Cl1 1.319 2.865 0.005 4.189 Cl2 1.319 2.865 0.005 4.189 Cl3 1.319 2.849 0.002 4.170 Cl4 1.319 2.849 0.002 4.170 Cl5 1.318 2.868 0.003 4.190 Cl6 1.318 2.868 0.003 4.189 Cl7 1.318 2.868 0.003 4.190 Cl8 1.318 2.868 0.003 4.189 O1 1.262 2.940 0.016 4.217 O2 1.262 2.940 0.016 4.217 O3 1.262 2.940 0.016 4.217 O4 1.262 2.940 0.016 4.217 O5 1.266 2.934 0.017 4.217 O6 1.266 2.934 0.017 4.217 O7 1.266 2.934 0.017 4.217 O8 1.266 2.934 0.017 4.217 O9 1.263 2.933 0.016 4.213 O10 1.263 2.933 0.016 4.213 O11 1.263 2.933 0.016 4.213 O12 1.263 2.933 0.016 4.213 O13 1.260 2.936 0.014 4.210 O14 1.260 2.936 0.014 4.210 O15 1.260 2.936 0.014 4.210 O16 1.260 2.936 0.014 4.210 O17 1.256 2.941 0.014 4.211 O18 1.256 2.941 0.014 4.211 O19 1.256 2.941 0.014 4.211 O20 1.256 2.941 0.014 4.211 O21 1.261 2.930 0.015 4.206 O22 1.261 2.930 0.015 4.206 O23 1.261 2.930 0.015 4.206 O24 1.261 2.930 0.015 4.206 O25 1.261 2.933 0.015 4.209 O26 1.261 2.933 0.015 4.209 O27 1.261 2.933 0.015 4.209 O28 1.261 2.933 0.015 4.209 O29 1.271 2.907 0.018 4.195 O30 1.271 2.907 0.018 4.195 O31 1.271 2.907 0.018 4.195 O32 1.271 2.907 0.018 4.195 O33 1.240 2.965 0.013 4.217 O34 1.240 2.965 0.013 4.217 O35 1.233 3.001 0.012 4.246 O36 1.233 3.001 0.012 4.246 O37 1.240 2.974 0.012 4.226 O38 1.240 2.974 0.012 4.226 O39 1.240 2.974 0.012 4.226 O40 1.240 2.974 0.012 4.226 O41 1.245 2.969 0.014 4.228 O42 1.245 2.969 0.014 4.228 O43 1.245 2.969 0.014 4.228 O44 1.245 2.969 0.014 4.228 O45 1.237 2.990 0.013 4.239 O46 1.237 2.990 0.013 4.239 O47 1.237 2.990 0.013 4.239 O48 1.237 2.990 0.013 4.239 O49 1.234 2.997 0.012 4.242 O50 1.234 2.997 0.012 4.242 O51 1.234 2.997 0.012 4.242 O52 1.234 2.997 0.012 4.242 O53 1.240 2.972 0.012 4.224 O54 1.240 2.972 0.012 4.224 H1 0.145 0.006 0.000 0.151 H2 0.145 0.006 0.000 0.151 H3 0.147 0.006 0.000 0.153 H4 0.147 0.006 0.000 0.153 H5 0.138 0.006 0.000 0.145 H6 0.138 0.006 0.000 0.145 H7 0.154 0.006 0.000 0.160 H8 0.154 0.006 0.000 0.160 H9 0.141 0.006 0.000 0.147 H10 0.141 0.006 0.000 0.147 H11 0.141 0.006 0.000 0.147 H12 0.141 0.006 0.000 0.147 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 0.147 0.006 0.000 0.153 H18 0.147 0.006 0.000 0.153 H19 0.147 0.006 0.000 0.153 H20 0.147 0.006 0.000 0.153 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 0.150 0.006 0.000 0.156 H26 0.150 0.006 0.000 0.156 H27 0.150 0.006 0.000 0.156 H28 0.150 0.006 0.000 0.156 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 0.143 0.006 0.000 0.149 H38 0.143 0.006 0.000 0.149 H39 0.143 0.006 0.000 0.149 H40 0.143 0.006 0.000 0.149 H41 0.146 0.006 0.000 0.152 H42 0.146 0.006 0.000 0.152 H43 0.148 0.006 0.000 0.154 H44 0.148 0.006 0.000 0.154 Analysis of the electronic structure: The system is an insulator with an indirect gap of 5.093 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.290 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.802 eV with respect to the Fermi level. The center of the gap is located at 2.255906 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 10 March 2023 at 23:56:49 CST after 7431 s (2:03:51) Entire job completed on Fri 10 March 2023 at 23:56:49 CST after 7432 s (2:03:52) and running 1 tasks.