[Sat Feb 25 06:31:59 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 'normal' precision and a user-defined planewave cutoff energy of 700.000 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 0.253 x 0.393 x 0.328 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 700.00 eV VASP energy: -689.723229 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.344789 eV Van der Waals: -12.378440 eV Initial VASP energy: -689.709510 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.013719 eV gained after 18 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.861614 -689.723229 eV = -33274.079 -66548.159 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.911652 -0.003172 19.908480 -0.0 b 12.767389 0.005131 12.772520 0.0 c 9.620065 0.001978 9.622044 0.0 alpha 94.738330 0.112221 94.850551 0.1 beta 96.080938 0.147748 96.228686 0.2 gamma 38.759049 0.040016 38.799065 0.1 Volume 1522.451609 1.583227 1524.034835 0.1 Density: 2.131 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: -21.000 MPa = -210.000 bar XX YY ZZ YZ XZ XY Stress: 11.025 34.074 17.084 0.000 -26.949 -0.000 MPa = 110.250 340.740 170.840 0.000 -269.490 -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 0.6952 0.0000 0.4211 0.6955 0.0000 0.4210 K2 0.3048 0.0000 0.5789 0.3045 -0.0000 0.5790 K3 0.1896 0.0000 0.9279 0.1899 0.0000 0.9285 K4 0.8104 0.0000 0.0721 0.8101 0.0000 0.0715 K5 0.8875 0.6155 0.8406 0.8877 0.6154 0.8411 K6 0.4970 0.6155 0.1594 0.4968 0.6154 0.1589 K7 0.1125 0.3845 0.1594 0.1123 0.3846 0.1589 K8 0.5030 0.3845 0.8406 0.5032 0.3846 0.8411 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 0.7506 0.5021 0.2472 0.7510 0.5016 0.2472 Mg6 0.7473 0.5021 0.7528 0.7474 0.5016 0.7528 Mg7 0.2494 0.4979 0.7528 0.2490 0.4984 0.7528 Mg8 0.2527 0.4979 0.2472 0.2526 0.4984 0.2472 S1 0.7671 0.6581 0.5167 0.7673 0.6578 0.5173 S2 0.5748 0.6581 0.4833 0.5749 0.6578 0.4827 S3 0.2329 0.3419 0.4833 0.2327 0.3422 0.4827 S4 0.4252 0.3419 0.5167 0.4251 0.3422 0.5173 S5 0.7302 0.3446 0.9889 0.7306 0.3439 0.9888 S6 0.9252 0.3446 0.0111 0.9255 0.3439 0.0112 S7 0.2698 0.6554 0.0111 0.2694 0.6561 0.0112 S8 0.0748 0.6554 0.9889 0.0745 0.6561 0.9888 Cl1 0.2095 0.0000 0.2695 0.2094 -0.0000 0.2698 Cl2 0.7905 0.0000 0.7305 0.7906 0.0000 0.7302 Cl3 0.1392 0.0000 0.6017 0.1401 0.0000 0.6029 Cl4 0.8608 0.0000 0.3983 0.8599 -0.0000 0.3971 Cl5 0.7967 0.7758 0.1351 0.7963 0.7758 0.1347 Cl6 0.4275 0.7758 0.8649 0.4279 0.7758 0.8653 Cl7 0.2033 0.2242 0.8649 0.2037 0.2242 0.8653 Cl8 0.5725 0.2242 0.1351 0.5721 0.2242 0.1347 O1 0.8280 0.4841 0.9201 0.8285 0.4832 0.9197 O2 0.6879 0.4841 0.0799 0.6883 0.4832 0.0803 O3 0.1720 0.5159 0.0799 0.1715 0.5168 0.0803 O4 0.3121 0.5159 0.9201 0.3117 0.5168 0.9197 O5 0.8116 0.5197 0.4229 0.8120 0.5193 0.4234 O6 0.6687 0.5197 0.5771 0.6687 0.5193 0.5766 O7 0.1884 0.4803 0.5771 0.1880 0.4807 0.5766 O8 0.3313 0.4803 0.4229 0.3313 0.4807 0.4234 O9 0.7554 0.6351 0.6562 0.7559 0.6348 0.6569 O10 0.6095 0.6351 0.3438 0.6093 0.6348 0.3431 O11 0.2446 0.3649 0.3438 0.2441 0.3652 0.3431 O12 0.3905 0.3649 0.6562 0.3907 0.3652 0.6569 O13 0.6600 0.8221 0.4543 0.6602 0.8217 0.4549 O14 0.5178 0.8221 0.5457 0.5181 0.8217 0.5451 O15 0.3400 0.1779 0.5457 0.3398 0.1783 0.5451 O16 0.4822 0.1779 0.4543 0.4819 0.1783 0.4549 O17 0.9771 0.1824 0.9499 0.9776 0.1815 0.9502 O18 0.8405 0.1824 0.0501 0.8410 0.1815 0.0498 O19 0.0229 0.8176 0.0501 0.0224 0.8185 0.0498 O20 0.1595 0.8176 0.9499 0.1590 0.8185 0.9502 O21 0.8925 0.3695 0.1545 0.8926 0.3691 0.1545 O22 0.7380 0.3695 0.8455 0.7382 0.3691 0.8455 O23 0.1075 0.6305 0.8455 0.1074 0.6309 0.8455 O24 0.2620 0.6305 0.1545 0.2618 0.6309 0.1545 O25 0.8382 0.6666 0.5299 0.8381 0.6668 0.5306 O26 0.4952 0.6666 0.4701 0.4951 0.6668 0.4694 O27 0.1618 0.3334 0.4701 0.1619 0.3332 0.4694 O28 0.5048 0.3334 0.5299 0.5049 0.3332 0.5306 O29 0.0031 0.3367 0.0142 0.0034 0.3360 0.0149 O30 0.6602 0.3367 0.9858 0.6606 0.3360 0.9851 O31 0.9969 0.6633 0.9858 0.9966 0.6640 0.9851 O32 0.3398 0.6633 0.0142 0.3394 0.6640 0.0149 O33 0.0486 0.0000 0.2007 0.0480 -0.0000 0.2022 O34 0.9514 0.0000 0.7993 0.9520 0.0000 0.7978 O35 0.5360 0.0000 0.7061 0.5360 0.0000 0.7056 O36 0.4640 0.0000 0.2939 0.4640 -0.0000 0.2944 O37 0.0432 0.3388 0.6408 0.0425 0.3400 0.6420 O38 0.6180 0.3388 0.3592 0.6174 0.3400 0.3580 O39 0.9568 0.6612 0.3592 0.9575 0.6600 0.3580 O40 0.3820 0.6612 0.6408 0.3826 0.6600 0.6420 O41 0.6707 0.7293 0.1768 0.6709 0.7288 0.1780 O42 0.5999 0.7293 0.8232 0.6003 0.7288 0.8220 O43 0.3293 0.2707 0.8232 0.3291 0.2712 0.8220 O44 0.4001 0.2707 0.1768 0.3997 0.2712 0.1780 O45 0.8910 0.2725 0.6752 0.8908 0.2731 0.6747 O46 0.8365 0.2725 0.3248 0.8361 0.2731 0.3253 O47 0.1090 0.7275 0.3248 0.1092 0.7269 0.3253 O48 0.1635 0.7275 0.6752 0.1639 0.7269 0.6747 O49 0.0093 0.3759 0.3363 0.0097 0.3752 0.3367 O50 0.6147 0.3759 0.6637 0.6151 0.3752 0.6633 O51 0.9907 0.6241 0.6637 0.9903 0.6248 0.6633 O52 0.3853 0.6241 0.3363 0.3849 0.6248 0.3367 O53 0.6560 0.0000 0.8447 0.6562 0.0000 0.8441 O54 0.3440 0.0000 0.1553 0.3438 -0.0000 0.1559 H1 0.0982 0.0000 0.2183 0.0976 -0.0000 0.2204 H2 0.9018 0.0000 0.7817 0.9024 0.0000 0.7796 H3 0.0318 0.0000 0.2917 0.0312 -0.0000 0.2934 H4 0.9682 0.0000 0.7083 0.9688 0.0000 0.7066 H5 0.5839 0.0000 0.7494 0.5840 0.0000 0.7489 H6 0.4161 0.0000 0.2506 0.4160 -0.0000 0.2511 H7 0.5098 0.0000 0.7858 0.5098 0.0000 0.7851 H8 0.4902 0.0000 0.2142 0.4902 -0.0000 0.2149 H9 0.0961 0.3012 0.7192 0.0957 0.3024 0.7201 H10 0.6027 0.3012 0.2808 0.6019 0.3024 0.2799 H11 0.9039 0.6988 0.2808 0.9043 0.6976 0.2799 H12 0.3973 0.6988 0.7192 0.3981 0.6976 0.7201 H13 0.0649 0.2389 0.6149 0.0647 0.2399 0.6160 H14 0.6962 0.2389 0.3851 0.6954 0.2399 0.3840 H15 0.9351 0.7611 0.3851 0.9353 0.7601 0.3840 H16 0.3038 0.7611 0.6149 0.3046 0.7601 0.6160 H17 0.7165 0.7226 0.1323 0.7162 0.7227 0.1330 H18 0.5608 0.7226 0.8677 0.5611 0.7227 0.8670 H19 0.2835 0.2774 0.8677 0.2838 0.2773 0.8670 H20 0.4392 0.2774 0.1323 0.4389 0.2773 0.1330 H21 0.6570 0.7848 0.2671 0.6573 0.7841 0.2683 H22 0.5582 0.7848 0.7329 0.5585 0.7841 0.7317 H23 0.3430 0.2152 0.7329 0.3427 0.2159 0.7317 H24 0.4418 0.2152 0.2671 0.4415 0.2159 0.2683 H25 0.9272 0.2603 0.6022 0.9261 0.2627 0.6017 H26 0.8125 0.2603 0.3978 0.8112 0.2627 0.3983 H27 0.0728 0.7397 0.3978 0.0739 0.7373 0.3983 H28 0.1875 0.7397 0.6022 0.1888 0.7373 0.6017 H29 0.9422 0.2129 0.7584 0.9428 0.2114 0.7570 H30 0.8449 0.2129 0.2416 0.8458 0.2114 0.2430 H31 0.0578 0.7871 0.2416 0.0572 0.7886 0.2430 H32 0.1551 0.7871 0.7584 0.1542 0.7886 0.7570 H33 0.0740 0.2530 0.3275 0.0744 0.2524 0.3276 H34 0.6730 0.2530 0.6725 0.6732 0.2524 0.6724 H35 0.9260 0.7470 0.6725 0.9256 0.7476 0.6724 H36 0.3270 0.7470 0.3275 0.3268 0.7476 0.3276 H37 0.9509 0.4037 0.2864 0.9514 0.4027 0.2866 H38 0.6453 0.4037 0.7136 0.6458 0.4027 0.7134 H39 0.0491 0.5963 0.7136 0.0486 0.5973 0.7134 H40 0.3547 0.5963 0.2864 0.3542 0.5973 0.2866 H41 0.7022 0.0000 0.8148 0.7024 0.0000 0.8143 H42 0.2978 0.0000 0.1852 0.2976 -0.0000 0.1857 H43 0.6596 0.0000 0.9472 0.6599 0.0000 0.9466 H44 0.3404 0.0000 0.0528 0.3401 -0.0000 0.0534 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0007 0.0000 -0.0002 -0.0130 0.0000 -0.0015 K2 0.0007 0.0000 0.0002 0.0130 -0.0000 0.0015 K3 0.0002 0.0000 0.0009 0.0037 0.0000 0.0090 K4 -0.0002 0.0000 -0.0009 -0.0037 -0.0000 -0.0090 K5 0.0002 -0.0006 0.0002 -0.0024 -0.0045 0.0023 K6 0.0004 -0.0006 -0.0002 0.0024 -0.0045 -0.0023 K7 -0.0002 0.0006 -0.0002 0.0024 0.0045 -0.0023 K8 -0.0004 0.0006 0.0002 -0.0024 0.0045 0.0023 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 0.0004 -0.0018 0.0006 -0.0096 -0.0142 0.0054 Mg6 0.0013 -0.0018 -0.0006 0.0096 -0.0142 -0.0054 Mg7 -0.0004 0.0018 -0.0006 0.0096 0.0142 -0.0054 Mg8 -0.0013 0.0018 0.0006 -0.0096 0.0142 0.0054 S1 0.0001 0.0003 0.0003 0.0049 0.0022 0.0027 S2 -0.0004 0.0003 -0.0003 -0.0049 0.0022 -0.0027 S3 -0.0001 -0.0003 -0.0003 -0.0049 -0.0022 -0.0027 S4 0.0004 -0.0003 0.0003 0.0049 -0.0022 0.0027 S5 0.0005 -0.0012 -0.0001 -0.0019 -0.0099 -0.0012 S6 0.0007 -0.0012 0.0001 0.0019 -0.0099 0.0012 S7 -0.0005 0.0012 0.0001 0.0019 0.0099 0.0012 S8 -0.0007 0.0012 -0.0001 -0.0019 0.0099 -0.0012 Cl1 -0.0005 0.0000 0.0004 -0.0097 0.0000 0.0037 Cl2 0.0005 0.0000 -0.0004 0.0097 -0.0000 -0.0037 Cl3 -0.0000 0.0000 0.0009 -0.0018 0.0000 0.0085 Cl4 0.0000 0.0000 -0.0009 0.0018 -0.0000 -0.0085 Cl5 -0.0006 0.0005 -0.0002 -0.0060 0.0040 -0.0016 Cl6 0.0001 0.0005 0.0002 0.0060 0.0040 0.0016 Cl7 0.0006 -0.0005 0.0002 0.0060 -0.0040 0.0016 Cl8 -0.0001 -0.0005 -0.0002 -0.0060 -0.0040 -0.0016 O1 0.0011 -0.0020 0.0017 0.0006 -0.0162 0.0158 O2 0.0009 -0.0020 -0.0017 -0.0006 -0.0162 -0.0158 O3 -0.0011 0.0020 -0.0017 -0.0006 0.0162 -0.0158 O4 -0.0009 0.0020 0.0017 0.0006 0.0162 0.0158 O5 -0.0004 0.0002 0.0003 -0.0053 0.0018 0.0026 O6 0.0001 0.0002 -0.0003 0.0053 0.0018 -0.0026 O7 0.0004 -0.0002 -0.0003 0.0053 -0.0018 -0.0026 O8 -0.0001 -0.0002 0.0003 -0.0053 -0.0018 0.0026 O9 -0.0000 -0.0001 -0.0002 -0.0020 -0.0010 -0.0015 O10 0.0002 -0.0001 0.0002 0.0020 -0.0010 0.0015 O11 0.0000 0.0001 0.0002 0.0020 0.0010 0.0015 O12 -0.0002 0.0001 -0.0002 -0.0020 0.0010 -0.0015 O13 -0.0004 0.0002 -0.0001 -0.0051 0.0015 -0.0008 O14 0.0002 0.0002 0.0001 0.0051 0.0015 0.0008 O15 0.0004 -0.0002 0.0001 0.0051 -0.0015 0.0008 O16 -0.0002 -0.0002 -0.0001 -0.0051 -0.0015 -0.0008 O17 -0.0009 0.0026 0.0013 0.0076 0.0212 0.0127 maximum gradient = 0.0258 O18 -0.0018 0.0026 -0.0013 -0.0076 0.0212 -0.0127 O19 0.0009 -0.0026 -0.0013 -0.0076 -0.0212 -0.0127 O20 0.0018 -0.0026 0.0013 0.0076 -0.0212 0.0127 O21 0.0004 -0.0005 -0.0011 0.0036 -0.0040 -0.0105 O22 0.0001 -0.0005 0.0011 -0.0036 -0.0040 0.0105 O23 -0.0004 0.0005 0.0011 -0.0036 0.0040 0.0105 O24 -0.0001 0.0005 -0.0011 0.0036 0.0040 -0.0105 O25 0.0009 -0.0007 -0.0002 0.0109 -0.0056 -0.0020 O26 -0.0002 -0.0007 0.0002 -0.0109 -0.0056 0.0020 O27 -0.0009 0.0007 0.0002 -0.0109 0.0056 0.0020 O28 0.0002 0.0007 -0.0002 0.0109 0.0056 -0.0020 O29 -0.0002 -0.0004 0.0002 -0.0075 -0.0029 0.0021 O30 0.0006 -0.0004 -0.0002 0.0075 -0.0029 -0.0021 O31 0.0002 0.0004 -0.0002 0.0075 0.0029 -0.0021 O32 -0.0006 0.0004 0.0002 -0.0075 0.0029 0.0021 O33 0.0005 0.0000 0.0016 0.0090 0.0000 0.0148 O34 -0.0005 0.0000 -0.0016 -0.0090 -0.0000 -0.0148 O35 0.0003 0.0000 0.0009 0.0057 0.0000 0.0083 O36 -0.0003 0.0000 -0.0009 -0.0057 -0.0000 -0.0083 O37 -0.0000 0.0011 -0.0002 0.0105 0.0088 -0.0025 O38 -0.0011 0.0011 0.0002 -0.0105 0.0088 0.0025 O39 0.0000 -0.0011 0.0002 -0.0105 -0.0088 0.0025 O40 0.0011 -0.0011 -0.0002 0.0105 -0.0088 -0.0025 O41 -0.0005 0.0009 0.0002 -0.0021 0.0068 0.0018 O42 -0.0003 0.0009 -0.0002 0.0021 0.0068 -0.0018 O43 0.0005 -0.0009 -0.0002 0.0021 -0.0068 -0.0018 O44 0.0003 -0.0009 0.0002 -0.0021 -0.0068 0.0018 O45 -0.0008 -0.0000 -0.0016 -0.0140 -0.0002 -0.0153 O46 0.0008 -0.0000 0.0016 0.0140 -0.0002 0.0153 O47 0.0008 0.0000 0.0016 0.0140 0.0002 0.0153 O48 -0.0008 0.0000 -0.0016 -0.0140 0.0002 -0.0153 O49 -0.0000 -0.0001 0.0005 -0.0028 -0.0011 0.0047 O50 0.0002 -0.0001 -0.0005 0.0028 -0.0011 -0.0047 O51 0.0000 0.0001 -0.0005 0.0028 0.0011 -0.0047 O52 -0.0002 0.0001 0.0005 -0.0028 0.0011 0.0047 O53 -0.0001 0.0000 -0.0008 -0.0007 -0.0000 -0.0077 O54 0.0001 0.0000 0.0008 0.0007 0.0000 0.0077 H1 -0.0006 0.0000 0.0006 -0.0124 0.0000 0.0059 H2 0.0006 0.0000 -0.0006 0.0124 -0.0000 -0.0059 H3 -0.0008 0.0000 0.0003 -0.0168 0.0000 0.0035 H4 0.0008 0.0000 -0.0003 0.0168 -0.0000 -0.0035 H5 0.0007 0.0000 -0.0001 0.0138 -0.0000 -0.0013 H6 -0.0007 0.0000 0.0001 -0.0138 0.0000 0.0013 H7 -0.0005 0.0000 0.0005 -0.0104 0.0000 0.0046 H8 0.0005 0.0000 -0.0005 0.0104 -0.0000 -0.0046 H9 -0.0002 0.0009 0.0007 0.0032 0.0070 0.0069 H10 -0.0006 0.0009 -0.0007 -0.0032 0.0070 -0.0069 H11 0.0002 -0.0009 -0.0007 -0.0032 -0.0070 -0.0069 H12 0.0006 -0.0009 0.0007 0.0032 -0.0070 0.0069 H13 -0.0002 0.0007 0.0011 0.0020 0.0056 0.0107 H14 -0.0005 0.0007 -0.0011 -0.0020 0.0056 -0.0107 H15 0.0002 -0.0007 -0.0011 -0.0020 -0.0056 -0.0107 H16 0.0005 -0.0007 0.0011 0.0020 -0.0056 0.0107 H17 0.0003 -0.0000 0.0003 0.0050 -0.0002 0.0031 H18 -0.0002 -0.0000 -0.0003 -0.0050 -0.0002 -0.0031 H19 -0.0003 0.0000 -0.0003 -0.0050 0.0002 -0.0031 H20 0.0002 0.0000 0.0003 0.0050 0.0002 0.0031 H21 0.0000 -0.0006 0.0009 -0.0066 -0.0051 0.0084 H22 0.0006 -0.0006 -0.0009 0.0066 -0.0051 -0.0084 H23 -0.0000 0.0006 -0.0009 0.0066 0.0051 -0.0084 H24 -0.0006 0.0006 0.0009 -0.0066 0.0051 0.0084 H25 -0.0002 0.0013 0.0003 0.0093 0.0106 0.0023 H26 -0.0011 0.0013 -0.0003 -0.0093 0.0106 -0.0023 H27 0.0002 -0.0013 -0.0003 -0.0093 -0.0106 -0.0023 H28 0.0011 -0.0013 0.0003 0.0093 -0.0106 0.0023 H29 -0.0001 0.0014 -0.0018 0.0132 0.0113 -0.0175 H30 -0.0013 0.0014 0.0018 -0.0132 0.0113 0.0175 H31 0.0001 -0.0014 0.0018 -0.0132 -0.0113 0.0175 H32 0.0013 -0.0014 -0.0018 0.0132 -0.0113 -0.0175 H33 0.0001 0.0001 0.0003 0.0026 0.0008 0.0030 H34 -0.0002 0.0001 -0.0003 -0.0026 0.0008 -0.0030 H35 -0.0001 -0.0001 -0.0003 -0.0026 -0.0008 -0.0030 H36 0.0002 -0.0001 0.0003 0.0026 -0.0008 0.0030 H37 0.0004 -0.0013 -0.0000 -0.0045 -0.0104 -0.0004 H38 0.0009 -0.0013 0.0000 0.0045 -0.0104 0.0004 H39 -0.0004 0.0013 0.0000 0.0045 0.0104 0.0004 H40 -0.0009 0.0013 -0.0000 -0.0045 0.0104 -0.0004 H41 0.0001 0.0000 -0.0006 0.0028 -0.0000 -0.0061 H42 -0.0001 0.0000 0.0006 -0.0028 0.0000 0.0061 H43 0.0002 0.0000 -0.0004 0.0040 -0.0000 -0.0038 H44 -0.0002 0.0000 0.0004 -0.0040 0.0000 0.0038 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.032 6.014 0.213 8.259 K2 2.032 6.014 0.213 8.259 K3 2.054 6.055 0.269 8.378 K4 2.054 6.055 0.269 8.378 K5 2.039 6.037 0.248 8.323 K6 2.039 6.037 0.248 8.323 K7 2.039 6.037 0.248 8.323 K8 2.039 6.037 0.248 8.323 Mg1 0.257 0.399 0.269 0.926 Mg2 0.249 0.384 0.257 0.890 Mg3 0.263 0.405 0.267 0.936 Mg4 0.263 0.405 0.267 0.936 Mg5 0.255 0.386 0.254 0.894 Mg6 0.255 0.386 0.254 0.894 Mg7 0.255 0.386 0.254 0.894 Mg8 0.255 0.386 0.254 0.894 S1 1.048 1.903 0.824 3.775 S2 1.048 1.903 0.824 3.775 S3 1.048 1.903 0.824 3.775 S4 1.048 1.903 0.824 3.775 S5 1.050 1.900 0.818 3.768 S6 1.050 1.900 0.818 3.768 S7 1.050 1.900 0.818 3.768 S8 1.050 1.900 0.818 3.768 Cl1 1.318 2.856 0.004 4.178 Cl2 1.318 2.856 0.004 4.178 Cl3 1.318 2.846 0.002 4.167 Cl4 1.318 2.846 0.002 4.167 Cl5 1.317 2.858 0.003 4.178 Cl6 1.317 2.858 0.003 4.178 Cl7 1.317 2.858 0.003 4.178 Cl8 1.317 2.858 0.003 4.178 O1 1.261 2.929 0.015 4.205 O2 1.261 2.929 0.015 4.205 O3 1.261 2.929 0.015 4.205 O4 1.261 2.929 0.015 4.205 O5 1.263 2.924 0.016 4.203 O6 1.263 2.924 0.016 4.203 O7 1.263 2.924 0.016 4.203 O8 1.263 2.924 0.016 4.203 O9 1.263 2.924 0.016 4.203 O10 1.263 2.924 0.016 4.203 O11 1.263 2.924 0.016 4.203 O12 1.263 2.924 0.016 4.203 O13 1.258 2.925 0.014 4.197 O14 1.258 2.925 0.014 4.197 O15 1.258 2.925 0.014 4.197 O16 1.258 2.925 0.014 4.197 O17 1.257 2.921 0.013 4.191 O18 1.257 2.921 0.013 4.191 O19 1.257 2.921 0.013 4.191 O20 1.257 2.921 0.013 4.191 O21 1.261 2.921 0.015 4.196 O22 1.261 2.921 0.015 4.196 O23 1.261 2.921 0.015 4.196 O24 1.261 2.921 0.015 4.196 O25 1.259 2.925 0.015 4.199 O26 1.259 2.925 0.015 4.199 O27 1.259 2.925 0.015 4.199 O28 1.259 2.925 0.015 4.199 O29 1.270 2.899 0.017 4.187 O30 1.270 2.899 0.017 4.187 O31 1.270 2.899 0.017 4.187 O32 1.270 2.899 0.017 4.187 O33 1.232 2.993 0.012 4.237 O34 1.232 2.993 0.012 4.237 O35 1.231 3.001 0.012 4.243 O36 1.231 3.001 0.012 4.243 O37 1.238 2.976 0.011 4.225 O38 1.238 2.976 0.011 4.225 O39 1.238 2.976 0.011 4.225 O40 1.238 2.976 0.011 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 1.238 2.977 0.013 4.228 O46 1.238 2.977 0.013 4.228 O47 1.238 2.977 0.013 4.228 O48 1.238 2.977 0.013 4.228 O49 1.233 2.992 0.012 4.236 O50 1.233 2.992 0.012 4.236 O51 1.233 2.992 0.012 4.236 O52 1.233 2.992 0.012 4.236 O53 1.239 2.965 0.012 4.217 O54 1.239 2.965 0.012 4.217 H1 0.149 0.006 0.000 0.156 H2 0.149 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 0.142 0.006 0.000 0.148 H6 0.142 0.006 0.000 0.148 H7 0.156 0.006 0.000 0.162 H8 0.156 0.006 0.000 0.162 H9 0.143 0.006 0.000 0.150 H10 0.143 0.006 0.000 0.150 H11 0.143 0.006 0.000 0.150 H12 0.143 0.006 0.000 0.150 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 0.149 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 0.150 0.006 0.000 0.157 H22 0.150 0.006 0.000 0.157 H23 0.150 0.006 0.000 0.157 H24 0.150 0.006 0.000 0.157 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 0.155 H34 0.148 0.006 0.000 0.155 H35 0.148 0.006 0.000 0.155 H36 0.148 0.006 0.000 0.155 H37 0.147 0.006 0.000 0.153 H38 0.147 0.006 0.000 0.153 H39 0.147 0.006 0.000 0.153 H40 0.147 0.006 0.000 0.153 H41 0.148 0.006 0.000 0.154 H42 0.148 0.006 0.000 0.154 H43 0.151 0.006 0.000 0.157 H44 0.151 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with an indirect gap of 4.946 eV. The valence band (#280) maximum is located near (-0.00 0.00 0.50), at -0.240 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.706 eV with respect to the Fermi level. The center of the gap is located at 2.232836 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 25 February 2023 at 15:12:35 CST after 31231 s (8:40:31) Entire job completed on Sat 25 February 2023 at 15:12:35 CST after 31232 s (8:40:32) and running 1 tasks.