[Sat Feb 25 21:52:18 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 700.000 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 0.393 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: 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: -689.743900 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -677.366740 eV Van der Waals: -12.377160 eV Initial VASP energy: -689.725420 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.018480 eV gained after 37 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.871950 -689.743900 eV = -33275.077 -66550.153 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.908480 -0.029382 19.879099 -0.1 b 12.772520 0.004026 12.776546 0.0 c 9.622044 -0.020215 9.601829 -0.2 alpha 94.850551 -0.116051 94.734500 -0.1 beta 96.228686 -0.138302 96.090384 -0.1 gamma 38.799065 0.127420 38.926485 0.3 Volume 1524.034835 -0.372688 1523.662147 -0.0 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: 0.000 Pa = 0.000 bar XX YY ZZ YZ XZ XY Stress: -18.326 -11.893 30.466 -0.000 17.379 0.000 MPa = -183.260 -118.930 304.660 -0.000 173.790 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 0.6955 0.0000 0.4210 0.6945 0.0000 0.4196 K2 0.3045 1.0000 0.5790 0.3055 -0.0000 0.5804 K3 0.1899 0.0000 0.9285 0.1910 -0.0000 0.9330 K4 0.8101 0.0000 0.0715 0.8090 0.0000 0.0670 K5 0.8877 0.6154 0.8411 0.8879 0.6149 0.8417 K6 0.4968 0.6154 0.1589 0.4972 0.6149 0.1583 K7 0.1123 0.3846 0.1589 0.1121 0.3851 0.1583 K8 0.5032 0.3846 0.8411 0.5028 0.3851 0.8417 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 0.7510 0.5016 0.2472 0.7514 0.5004 0.2465 Mg6 0.7474 0.5016 0.7528 0.7482 0.5004 0.7535 Mg7 0.2490 0.4984 0.7528 0.2486 0.4996 0.7535 Mg8 0.2526 0.4984 0.2472 0.2518 0.4996 0.2465 S1 0.7673 0.6578 0.5173 0.7673 0.6577 0.5180 S2 0.5749 0.6578 0.4827 0.5750 0.6577 0.4820 S3 0.2327 0.3422 0.4827 0.2327 0.3423 0.4820 S4 0.4251 0.3422 0.5173 0.4250 0.3423 0.5180 S5 0.7306 0.3439 0.9888 0.7313 0.3422 0.9878 S6 0.9255 0.3439 0.0112 0.9265 0.3422 0.0122 S7 0.2694 0.6561 0.0112 0.2687 0.6578 0.0122 S8 0.0745 0.6561 0.9888 0.0735 0.6578 0.9878 Cl1 0.2094 1.0000 0.2698 0.2083 -0.0000 0.2732 Cl2 0.7906 0.0000 0.7302 0.7917 0.0000 0.7268 Cl3 0.1401 0.0000 0.6029 0.1421 -0.0000 0.6100 Cl4 0.8599 1.0000 0.3971 0.8579 0.0000 0.3900 Cl5 0.7963 0.7758 0.1347 0.7941 0.7774 0.1331 Cl6 0.4279 0.7758 0.8653 0.4285 0.7774 0.8669 Cl7 0.2037 0.2242 0.8653 0.2059 0.2226 0.8669 Cl8 0.5721 0.2242 0.1347 0.5715 0.2226 0.1331 O1 0.8285 0.4832 0.9197 0.8296 0.4807 0.9207 O2 0.6883 0.4832 0.0803 0.6897 0.4807 0.0793 O3 0.1715 0.5168 0.0803 0.1704 0.5193 0.0793 O4 0.3117 0.5168 0.9197 0.3103 0.5193 0.9207 O5 0.8120 0.5193 0.4234 0.8115 0.5194 0.4245 O6 0.6687 0.5193 0.5766 0.6691 0.5194 0.5755 O7 0.1880 0.4807 0.5766 0.1885 0.4806 0.5755 O8 0.3313 0.4807 0.4234 0.3309 0.4806 0.4245 O9 0.7559 0.6348 0.6569 0.7562 0.6349 0.6584 O10 0.6093 0.6348 0.3431 0.6089 0.6349 0.3416 O11 0.2441 0.3652 0.3431 0.2438 0.3651 0.3416 O12 0.3907 0.3652 0.6569 0.3911 0.3651 0.6584 O13 0.6602 0.8217 0.4549 0.6603 0.8211 0.4556 O14 0.5181 0.8217 0.5451 0.5186 0.8211 0.5444 O15 0.3398 0.1783 0.5451 0.3397 0.1789 0.5444 O16 0.4819 0.1783 0.4549 0.4814 0.1789 0.4556 O17 0.9776 0.1815 0.9502 0.9787 0.1803 0.9515 O18 0.8410 0.1815 0.0498 0.8411 0.1803 0.0485 O19 0.0224 0.8185 0.0498 0.0213 0.8197 0.0485 O20 0.1590 0.8185 0.9502 0.1589 0.8197 0.9515 O21 0.8926 0.3691 0.1545 0.8937 0.3672 0.1561 O22 0.7382 0.3691 0.8455 0.7391 0.3672 0.8439 O23 0.1074 0.6309 0.8455 0.1063 0.6328 0.8439 O24 0.2618 0.6309 0.1545 0.2609 0.6328 0.1561 O25 0.8381 0.6668 0.5306 0.8383 0.6665 0.5300 O26 0.4951 0.6668 0.4694 0.4952 0.6665 0.4700 O27 0.1619 0.3332 0.4694 0.1617 0.3335 0.4700 O28 0.5049 0.3332 0.5306 0.5048 0.3335 0.5300 O29 0.0034 0.3360 0.0149 0.0040 0.3355 0.0159 O30 0.6606 0.3360 0.9851 0.6605 0.3355 0.9841 O31 0.9966 0.6640 0.9851 0.9960 0.6645 0.9841 O32 0.3394 0.6640 0.0149 0.3395 0.6645 0.0159 O33 0.0480 1.0000 0.2022 0.0458 -0.0000 0.2052 O34 0.9520 0.0000 0.7978 0.9542 0.0000 0.7948 O35 0.5360 0.0000 0.7056 0.5360 0.0000 0.7061 O36 0.4640 1.0000 0.2944 0.4640 -0.0000 0.2939 O37 0.0425 0.3400 0.6420 0.0424 0.3424 0.6454 O38 0.6174 0.3400 0.3580 0.6152 0.3424 0.3546 O39 0.9575 0.6600 0.3580 0.9576 0.6576 0.3546 O40 0.3826 0.6600 0.6420 0.3848 0.6576 0.6454 O41 0.6709 0.7288 0.1780 0.6708 0.7277 0.1788 O42 0.6003 0.7288 0.8220 0.6015 0.7277 0.8212 O43 0.3291 0.2712 0.8220 0.3292 0.2723 0.8212 O44 0.3997 0.2712 0.1780 0.3985 0.2723 0.1788 O45 0.8908 0.2731 0.6747 0.8904 0.2756 0.6707 O46 0.8361 0.2731 0.3253 0.8340 0.2756 0.3293 O47 0.1092 0.7269 0.3253 0.1096 0.7244 0.3293 O48 0.1639 0.7269 0.6747 0.1660 0.7244 0.6707 O49 0.0097 0.3752 0.3367 0.0104 0.3729 0.3387 O50 0.6151 0.3752 0.6633 0.6166 0.3729 0.6613 O51 0.9903 0.6248 0.6633 0.9896 0.6271 0.6613 O52 0.3849 0.6248 0.3367 0.3834 0.6271 0.3387 O53 0.6562 0.0000 0.8441 0.6571 0.0000 0.8406 O54 0.3438 1.0000 0.1559 0.3429 -0.0000 0.1594 H1 0.0976 1.0000 0.2204 0.0953 -0.0000 0.2260 H2 0.9024 0.0000 0.7796 0.9047 0.0000 0.7740 H3 0.0312 1.0000 0.2934 0.0276 -0.0000 0.2953 H4 0.9688 0.0000 0.7066 0.9724 0.0000 0.7047 H5 0.5840 0.0000 0.7489 0.5842 0.0000 0.7481 H6 0.4160 1.0000 0.2511 0.4158 -0.0000 0.2519 H7 0.5098 0.0000 0.7851 0.5100 -0.0000 0.7863 H8 0.4902 1.0000 0.2149 0.4900 0.0000 0.2137 H9 0.0957 0.3024 0.7201 0.0955 0.3058 0.7230 H10 0.6019 0.3024 0.2799 0.5987 0.3058 0.2770 H11 0.9043 0.6976 0.2799 0.9045 0.6942 0.2770 H12 0.3981 0.6976 0.7201 0.4013 0.6942 0.7230 H13 0.0647 0.2399 0.6160 0.0650 0.2417 0.6213 H14 0.6954 0.2399 0.3840 0.6933 0.2417 0.3787 H15 0.9353 0.7601 0.3840 0.9350 0.7583 0.3787 H16 0.3046 0.7601 0.6160 0.3067 0.7583 0.6213 H17 0.7162 0.7227 0.1330 0.7161 0.7234 0.1360 H18 0.5611 0.7227 0.8670 0.5605 0.7234 0.8640 H19 0.2838 0.2773 0.8670 0.2839 0.2766 0.8640 H20 0.4389 0.2773 0.1330 0.4395 0.2766 0.1360 H21 0.6573 0.7841 0.2683 0.6563 0.7824 0.2700 H22 0.5585 0.7841 0.7317 0.5613 0.7824 0.7300 H23 0.3427 0.2159 0.7317 0.3437 0.2176 0.7300 H24 0.4415 0.2159 0.2683 0.4387 0.2176 0.2700 H25 0.9261 0.2627 0.6017 0.9218 0.2723 0.5964 H26 0.8112 0.2627 0.3983 0.8058 0.2723 0.4036 H27 0.0739 0.7373 0.3983 0.0782 0.7277 0.4036 H28 0.1888 0.7373 0.6017 0.1942 0.7277 0.5964 H29 0.9428 0.2114 0.7570 0.9448 0.2114 0.7501 H30 0.8458 0.2114 0.2430 0.8437 0.2114 0.2499 H31 0.0572 0.7886 0.2430 0.0552 0.7886 0.2499 H32 0.1542 0.7886 0.7570 0.1563 0.7886 0.7501 H33 0.0744 0.2524 0.3276 0.0759 0.2506 0.3301 H34 0.6732 0.2524 0.6724 0.6735 0.2506 0.6699 H35 0.9256 0.7476 0.6724 0.9241 0.7494 0.6699 H36 0.3268 0.7476 0.3276 0.3265 0.7494 0.3301 H37 0.9514 0.4027 0.2866 0.9532 0.3981 0.2879 H38 0.6458 0.4027 0.7134 0.6487 0.3981 0.7121 H39 0.0486 0.5973 0.7134 0.0468 0.6019 0.7121 H40 0.3542 0.5973 0.2866 0.3513 0.6019 0.2879 H41 0.7024 0.0000 0.8143 0.7033 0.0000 0.8103 H42 0.2976 1.0000 0.1857 0.2967 -0.0000 0.1897 H43 0.6599 0.0000 0.9466 0.6607 0.0000 0.9433 H44 0.3401 1.0000 0.0534 0.3393 -0.0000 0.0567 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0002 0.0000 -0.0006 0.0041 -0.0000 -0.0061 K2 -0.0002 -0.0000 0.0006 -0.0041 0.0000 0.0061 K3 0.0001 -0.0000 0.0006 0.0018 0.0000 0.0054 K4 -0.0001 0.0000 -0.0006 -0.0018 -0.0000 -0.0054 K5 -0.0003 0.0005 -0.0001 -0.0013 0.0039 -0.0012 K6 -0.0002 0.0005 0.0001 0.0013 0.0039 0.0012 K7 0.0003 -0.0005 0.0001 0.0013 -0.0039 0.0012 K8 0.0002 -0.0005 -0.0001 -0.0013 -0.0039 -0.0012 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 0.0003 -0.0006 -0.0004 0.0001 -0.0047 -0.0035 Mg6 0.0003 -0.0006 0.0004 -0.0001 -0.0047 0.0035 Mg7 -0.0003 0.0006 0.0004 -0.0001 0.0047 0.0035 Mg8 -0.0003 0.0006 -0.0004 0.0001 0.0047 -0.0035 S1 -0.0002 -0.0005 -0.0003 -0.0082 -0.0040 -0.0024 S2 0.0007 -0.0005 0.0003 0.0082 -0.0040 0.0024 S3 0.0002 0.0005 0.0003 0.0082 0.0040 0.0024 S4 -0.0007 0.0005 -0.0003 -0.0082 0.0040 -0.0024 S5 -0.0004 0.0005 0.0004 -0.0029 0.0041 0.0036 S6 -0.0001 0.0005 -0.0004 0.0029 0.0041 -0.0036 S7 0.0004 -0.0005 -0.0004 0.0029 -0.0041 -0.0036 S8 0.0001 -0.0005 0.0004 -0.0029 -0.0041 0.0036 Cl1 -0.0002 -0.0000 0.0004 -0.0048 0.0000 0.0037 Cl2 0.0002 0.0000 -0.0004 0.0048 -0.0000 -0.0037 Cl3 -0.0005 -0.0000 0.0004 -0.0109 0.0000 0.0036 Cl4 0.0005 0.0000 -0.0004 0.0109 -0.0000 -0.0036 Cl5 0.0011 -0.0009 0.0005 0.0129 -0.0076 0.0048 Cl6 -0.0002 -0.0009 -0.0005 -0.0129 -0.0076 -0.0048 Cl7 -0.0011 0.0009 -0.0005 -0.0129 0.0076 -0.0048 Cl8 0.0002 0.0009 0.0005 0.0129 0.0076 0.0048 O1 -0.0005 0.0012 -0.0005 0.0017 0.0097 -0.0048 O2 -0.0007 0.0012 0.0005 -0.0017 0.0097 0.0048 O3 0.0005 -0.0012 0.0005 -0.0017 -0.0097 0.0048 O4 0.0007 -0.0012 -0.0005 0.0017 -0.0097 -0.0048 O5 0.0001 -0.0003 -0.0001 -0.0012 -0.0025 -0.0013 O6 0.0002 -0.0003 0.0001 0.0012 -0.0025 0.0013 O7 -0.0001 0.0003 0.0001 0.0012 0.0025 0.0013 O8 -0.0002 0.0003 -0.0001 -0.0012 0.0025 -0.0013 O9 -0.0003 0.0002 -0.0012 -0.0018 0.0019 -0.0116 O10 0.0000 0.0002 0.0012 0.0018 0.0019 0.0116 O11 0.0003 -0.0002 0.0012 0.0018 -0.0019 0.0116 O12 -0.0000 -0.0002 -0.0012 -0.0018 -0.0019 -0.0116 O13 0.0004 0.0004 0.0000 0.0123 0.0030 0.0001 O14 -0.0008 0.0004 -0.0000 -0.0123 0.0030 -0.0001 O15 -0.0004 -0.0004 -0.0000 -0.0123 -0.0030 -0.0001 O16 0.0008 -0.0004 0.0000 0.0123 -0.0030 0.0001 O17 0.0005 -0.0005 0.0002 0.0045 -0.0041 0.0014 O18 0.0000 -0.0005 -0.0002 -0.0045 -0.0041 -0.0014 O19 -0.0005 0.0005 -0.0002 -0.0045 0.0041 -0.0014 O20 -0.0000 0.0005 0.0002 0.0045 0.0041 0.0014 O21 -0.0004 0.0008 0.0005 -0.0010 0.0063 0.0047 O22 -0.0004 0.0008 -0.0005 0.0010 0.0063 -0.0047 O23 0.0004 -0.0008 -0.0005 0.0010 -0.0063 -0.0047 O24 0.0004 -0.0008 0.0005 -0.0010 -0.0063 0.0047 O25 -0.0009 0.0006 -0.0003 -0.0110 0.0050 -0.0026 O26 0.0003 0.0006 0.0003 0.0110 0.0050 0.0026 O27 0.0009 -0.0006 0.0003 0.0110 -0.0050 0.0026 O28 -0.0003 -0.0006 -0.0003 -0.0110 -0.0050 -0.0026 O29 0.0002 0.0002 -0.0002 0.0057 0.0013 -0.0020 O30 -0.0004 0.0002 0.0002 -0.0057 0.0013 0.0020 O31 -0.0002 -0.0002 0.0002 -0.0057 -0.0013 0.0020 O32 0.0004 -0.0002 -0.0002 0.0057 -0.0013 -0.0020 O33 0.0004 0.0000 -0.0004 0.0084 -0.0000 -0.0042 O34 -0.0004 -0.0000 0.0004 -0.0084 0.0000 0.0042 O35 0.0002 0.0000 -0.0002 0.0034 -0.0000 -0.0018 O36 -0.0002 -0.0000 0.0002 -0.0034 0.0000 0.0018 O37 0.0001 -0.0003 0.0009 -0.0018 -0.0024 0.0083 O38 0.0002 -0.0003 -0.0009 0.0018 -0.0024 -0.0083 O39 -0.0001 0.0003 -0.0009 0.0018 0.0024 -0.0083 O40 -0.0002 0.0003 0.0009 -0.0018 0.0024 0.0083 O41 0.0010 -0.0007 0.0009 0.0110 -0.0059 0.0083 O42 -0.0002 -0.0007 -0.0009 -0.0110 -0.0059 -0.0083 O43 -0.0010 0.0007 -0.0009 -0.0110 0.0059 -0.0083 O44 0.0002 0.0007 0.0009 0.0110 0.0059 0.0083 O45 0.0010 -0.0006 -0.0006 0.0141 -0.0045 -0.0061 O46 -0.0004 -0.0006 0.0006 -0.0141 -0.0045 0.0061 O47 -0.0010 0.0006 0.0006 -0.0141 0.0045 0.0061 O48 0.0004 0.0006 -0.0006 0.0141 0.0045 -0.0061 O49 0.0005 -0.0006 0.0002 0.0039 -0.0045 0.0018 O50 0.0001 -0.0006 -0.0002 -0.0039 -0.0045 -0.0018 O51 -0.0005 0.0006 -0.0002 -0.0039 0.0045 -0.0018 O52 -0.0001 0.0006 0.0002 0.0039 0.0045 0.0018 O53 -0.0001 -0.0000 -0.0001 -0.0018 -0.0000 -0.0006 O54 0.0001 0.0000 0.0001 0.0018 0.0000 0.0006 H1 -0.0006 -0.0000 -0.0003 -0.0117 -0.0000 -0.0028 H2 0.0006 0.0000 0.0003 0.0117 0.0000 0.0028 H3 0.0002 0.0000 -0.0009 0.0050 -0.0000 -0.0088 H4 -0.0002 -0.0000 0.0009 -0.0050 0.0000 0.0088 H5 -0.0001 0.0000 -0.0003 -0.0014 -0.0000 -0.0025 H6 0.0001 -0.0000 0.0003 0.0014 0.0000 0.0025 H7 -0.0001 0.0000 -0.0003 -0.0013 -0.0000 -0.0024 H8 0.0001 -0.0000 0.0003 0.0013 0.0000 0.0024 H9 0.0008 -0.0011 -0.0001 0.0043 -0.0087 -0.0011 H10 0.0003 -0.0011 0.0001 -0.0043 -0.0087 0.0011 H11 -0.0008 0.0011 0.0001 -0.0043 0.0087 0.0011 H12 -0.0003 0.0011 -0.0001 0.0043 0.0087 -0.0011 H13 0.0004 -0.0008 -0.0004 0.0004 -0.0063 -0.0043 H14 0.0004 -0.0008 0.0004 -0.0004 -0.0063 0.0043 H15 -0.0004 0.0008 0.0004 -0.0004 0.0063 0.0043 H16 -0.0004 0.0008 -0.0004 0.0004 0.0063 -0.0043 H17 -0.0002 0.0002 -0.0016 0.0003 0.0018 -0.0155 H18 -0.0001 0.0002 0.0016 -0.0003 0.0018 0.0155 H19 0.0002 -0.0002 0.0016 -0.0003 -0.0018 0.0155 H20 0.0001 -0.0002 -0.0016 0.0003 -0.0018 -0.0155 H21 -0.0013 0.0019 -0.0009 -0.0065 0.0149 -0.0087 maximum gradient = 0.0184 H22 -0.0006 0.0019 0.0009 0.0065 0.0149 0.0087 H23 0.0013 -0.0019 0.0009 0.0065 -0.0149 0.0087 H24 0.0006 -0.0019 -0.0009 -0.0065 -0.0149 -0.0087 H25 -0.0012 0.0014 -0.0007 -0.0093 0.0114 -0.0069 H26 -0.0002 0.0014 0.0007 0.0093 0.0114 0.0069 H27 0.0012 -0.0014 0.0007 0.0093 -0.0114 0.0069 H28 0.0002 -0.0014 -0.0007 -0.0093 -0.0114 -0.0069 H29 0.0004 0.0005 0.0000 0.0138 0.0044 0.0003 H30 -0.0010 0.0005 -0.0000 -0.0138 0.0044 -0.0003 H31 -0.0004 -0.0005 -0.0000 -0.0138 -0.0044 -0.0003 H32 0.0010 -0.0005 0.0000 0.0138 -0.0044 0.0003 H33 -0.0009 0.0010 0.0004 -0.0091 0.0077 0.0035 H34 -0.0000 0.0010 -0.0004 0.0091 0.0077 -0.0035 H35 0.0009 -0.0010 -0.0004 0.0091 -0.0077 -0.0035 H36 0.0000 -0.0010 0.0004 -0.0091 -0.0077 0.0035 H37 -0.0003 0.0007 -0.0001 0.0011 0.0054 -0.0012 H38 -0.0004 0.0007 0.0001 -0.0011 0.0054 0.0012 H39 0.0003 -0.0007 0.0001 -0.0011 -0.0054 0.0012 H40 0.0004 -0.0007 -0.0001 0.0011 -0.0054 -0.0012 H41 -0.0002 -0.0000 -0.0001 -0.0034 -0.0000 -0.0007 H42 0.0002 0.0000 0.0001 0.0034 0.0000 0.0007 H43 -0.0001 0.0000 -0.0006 -0.0013 -0.0000 -0.0061 H44 0.0001 -0.0000 0.0006 0.0013 0.0000 0.0061 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 0.275 8.390 K4 2.056 6.059 0.275 8.390 K5 2.040 6.039 0.250 8.329 K6 2.040 6.039 0.250 8.329 K7 2.040 6.039 0.250 8.329 K8 2.040 6.039 0.250 8.329 Mg1 0.257 0.399 0.269 0.925 Mg2 0.248 0.382 0.256 0.886 Mg3 0.263 0.406 0.268 0.938 Mg4 0.263 0.406 0.268 0.938 Mg5 0.255 0.386 0.254 0.896 Mg6 0.256 0.386 0.254 0.896 Mg7 0.255 0.386 0.254 0.896 Mg8 0.256 0.386 0.254 0.896 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 1.049 1.901 0.820 3.770 S6 1.049 1.901 0.820 3.770 S7 1.049 1.901 0.820 3.770 S8 1.049 1.901 0.820 3.770 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 2.859 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 2.930 0.015 4.206 O2 1.261 2.930 0.015 4.206 O3 1.261 2.930 0.015 4.206 O4 1.261 2.930 0.015 4.206 O5 1.263 2.924 0.016 4.202 O6 1.263 2.924 0.016 4.202 O7 1.263 2.924 0.016 4.202 O8 1.263 2.924 0.016 4.202 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 2.922 0.013 4.192 O18 1.257 2.922 0.013 4.192 O19 1.257 2.922 0.013 4.192 O20 1.257 2.922 0.013 4.192 O21 1.260 2.921 0.015 4.196 O22 1.260 2.921 0.015 4.196 O23 1.260 2.921 0.015 4.196 O24 1.260 2.921 0.015 4.196 O25 1.260 2.925 0.015 4.199 O26 1.260 2.925 0.015 4.199 O27 1.260 2.925 0.015 4.199 O28 1.260 2.925 0.015 4.199 O29 1.270 2.900 0.017 4.187 O30 1.270 2.900 0.017 4.187 O31 1.270 2.900 0.017 4.187 O32 1.270 2.900 0.017 4.187 O33 1.232 2.991 0.012 4.235 O34 1.232 2.991 0.012 4.235 O35 1.231 3.000 0.012 4.243 O36 1.231 3.000 0.012 4.243 O37 1.238 2.976 0.012 4.225 O38 1.238 2.976 0.012 4.225 O39 1.238 2.976 0.012 4.225 O40 1.238 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 1.239 2.976 0.013 4.228 O46 1.239 2.976 0.013 4.228 O47 1.239 2.976 0.013 4.228 O48 1.239 2.976 0.013 4.228 O49 1.232 2.992 0.012 4.236 O50 1.232 2.992 0.012 4.236 O51 1.232 2.992 0.012 4.236 O52 1.232 2.992 0.012 4.236 O53 1.239 2.965 0.012 4.216 O54 1.239 2.965 0.012 4.216 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 0.149 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 0.155 H18 0.148 0.006 0.000 0.155 H19 0.148 0.006 0.000 0.155 H20 0.148 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 0.156 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 0.148 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 0.147 0.006 0.000 0.154 H42 0.147 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 4.939 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.237 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.703 eV with respect to the Fermi level. The center of the gap is located at 2.232812 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sun 26 February 2023 at 19:28:29 CST after 77767 s (21:36:07) Entire job completed on Sun 26 February 2023 at 19:28:29 CST after 77767 s (21:36:07) and running 1 tasks.