[Wed Jan 11 16:50:47 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 500.000 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 500.00 eV VASP energy: -689.074761 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -676.664641 eV Van der Waals: -12.410120 eV Initial VASP energy: -685.557970 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -3.516791 eV gained after 189 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -344.537380 -689.074761 eV = -33242.796 -66485.591 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 19.674200 0.193317 19.867517 1.0 b 12.737192 0.036508 12.773700 0.3 c 9.491400 0.088918 9.580318 0.9 alpha 93.767046 0.815659 94.582705 0.9 beta 94.880000 1.016969 95.896969 1.1 gamma 39.437940 -0.485928 38.952012 -1.2 Volume 1505.438919 14.962228 1520.401146 1.0 Density: 2.136 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: -25.000 MPa = -250.000 bar XX YY ZZ YZ XZ XY Stress: 11.565 24.249 39.146 -0.000 11.182 -0.000 MPa = 115.650 242.490 391.460 -0.000 111.820 -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 0.6950 0.0000 0.4201 K2 0.3085 0.0000 0.5806 0.3050 0.0000 0.5799 K3 0.1927 0.0000 0.9394 0.1910 0.0000 0.9330 K4 0.8073 0.0000 0.0606 0.8090 0.0000 0.0670 K5 0.8883 0.6127 0.8477 0.8870 0.6164 0.8420 K6 0.4991 0.6127 0.1523 0.4966 0.6164 0.1580 K7 0.1117 0.3873 0.1523 0.1130 0.3836 0.1580 K8 0.5009 0.3873 0.8477 0.5034 0.3836 0.8420 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 0.7515 0.5005 0.2459 Mg6 0.7514 0.4970 0.7518 0.7480 0.5005 0.7541 Mg7 0.2484 0.5030 0.7518 0.2485 0.4995 0.7541 Mg8 0.2486 0.5030 0.2482 0.2520 0.4995 0.2459 S1 0.7659 0.6625 0.5170 0.7670 0.6583 0.5176 S2 0.5716 0.6625 0.4830 0.5747 0.6583 0.4824 S3 0.2341 0.3375 0.4830 0.2330 0.3417 0.4824 S4 0.4284 0.3375 0.5170 0.4253 0.3417 0.5176 S5 0.7340 0.3350 0.9865 0.7312 0.3421 0.9880 S6 0.9310 0.3350 0.0135 0.9267 0.3421 0.0120 S7 0.2660 0.6650 0.0135 0.2688 0.6579 0.0120 S8 0.0690 0.6650 0.9865 0.0733 0.6579 0.9880 Cl1 0.2124 0.0000 0.2735 0.2084 0.0000 0.2730 Cl2 0.7876 0.0000 0.7265 0.7916 0.0000 0.7270 Cl3 0.1397 0.0000 0.6230 0.1417 0.0000 0.6097 Cl4 0.8603 0.0000 0.3770 0.8583 0.0000 0.3903 Cl5 0.7892 0.7796 0.1356 0.7949 0.7771 0.1343 Cl6 0.4312 0.7796 0.8644 0.4280 0.7771 0.8657 Cl7 0.2108 0.2204 0.8644 0.2051 0.2229 0.8657 Cl8 0.5688 0.2204 0.1356 0.5720 0.2229 0.1343 O1 0.8387 0.4653 0.9154 0.8295 0.4811 0.9209 O2 0.6959 0.4653 0.0846 0.6894 0.4811 0.0791 O3 0.1613 0.5347 0.0846 0.1705 0.5189 0.0791 O4 0.3041 0.5347 0.9154 0.3106 0.5189 0.9209 O5 0.8028 0.5369 0.4142 0.8116 0.5194 0.4244 O6 0.6603 0.5369 0.5858 0.6690 0.5194 0.5756 O7 0.1972 0.4631 0.5858 0.1884 0.4806 0.5756 O8 0.3397 0.4631 0.4142 0.3310 0.4806 0.4244 O9 0.7630 0.6243 0.6575 0.7552 0.6363 0.6584 O10 0.6127 0.6243 0.3425 0.6085 0.6363 0.3416 O11 0.2370 0.3757 0.3425 0.2448 0.3637 0.3416 O12 0.3873 0.3757 0.6575 0.3915 0.3637 0.6584 O13 0.6594 0.8282 0.4714 0.6602 0.8215 0.4546 O14 0.5124 0.8282 0.5286 0.5183 0.8215 0.5454 O15 0.3406 0.1718 0.5286 0.3398 0.1785 0.5454 O16 0.4876 0.1718 0.4714 0.4817 0.1785 0.4546 O17 0.9853 0.1727 0.9631 0.9789 0.1803 0.9513 O18 0.8420 0.1727 0.0369 0.8408 0.1803 0.0487 O19 0.0147 0.8273 0.0369 0.0211 0.8197 0.0487 O20 0.1580 0.8273 0.9631 0.1592 0.8197 0.9513 O21 0.8922 0.3686 0.1564 0.8940 0.3669 0.1565 O22 0.7392 0.3686 0.8436 0.7390 0.3669 0.8435 O23 0.1078 0.6314 0.8436 0.1060 0.6331 0.8435 O24 0.2608 0.6314 0.1564 0.2610 0.6331 0.1565 O25 0.8400 0.6652 0.5262 0.8380 0.6672 0.5295 O26 0.4948 0.6652 0.4738 0.4949 0.6672 0.4705 O27 0.1600 0.3348 0.4738 0.1620 0.3328 0.4705 O28 0.5052 0.3348 0.5262 0.5051 0.3328 0.5295 O29 0.0064 0.3332 0.0178 0.0040 0.3358 0.0150 O30 0.6604 0.3332 0.9822 0.6602 0.3358 0.9850 O31 0.9936 0.6668 0.9822 0.9960 0.6642 0.9850 O32 0.3396 0.6668 0.0178 0.3398 0.6642 0.0150 O33 0.0401 0.0000 0.2191 0.0454 0.0000 0.2057 O34 0.9599 0.0000 0.7809 0.9546 0.0000 0.7943 O35 0.5210 0.0000 0.7200 0.5357 0.0000 0.7068 O36 0.4790 0.0000 0.2800 0.4643 0.0000 0.2932 O37 0.0386 0.3478 0.6519 0.0412 0.3429 0.6453 O38 0.6135 0.3478 0.3481 0.6159 0.3429 0.3547 O39 0.9614 0.6522 0.3481 0.9588 0.6571 0.3547 O40 0.3865 0.6522 0.6519 0.3841 0.6571 0.6453 O41 0.6673 0.7169 0.1466 0.6714 0.7271 0.1772 O42 0.6157 0.7169 0.8534 0.6015 0.7271 0.8228 O43 0.3327 0.2831 0.8534 0.3286 0.2729 0.8228 O44 0.3843 0.2831 0.1466 0.3985 0.2729 0.1772 O45 0.8843 0.2710 0.6484 0.8901 0.2775 0.6690 O46 0.8447 0.2710 0.3516 0.8324 0.2775 0.3310 O47 0.1157 0.7290 0.3516 0.1099 0.7225 0.3310 O48 0.1553 0.7290 0.6484 0.1676 0.7225 0.6690 O49 0.0107 0.3720 0.3425 0.0104 0.3732 0.3383 O50 0.6174 0.3720 0.6575 0.6163 0.3732 0.6617 O51 0.9893 0.6280 0.6575 0.9896 0.6268 0.6617 O52 0.3826 0.6280 0.3425 0.3837 0.6268 0.3383 O53 0.6469 0.0000 0.8420 0.6567 0.0000 0.8419 O54 0.3531 0.0000 0.1580 0.3433 0.0000 0.1581 H1 0.0910 0.0000 0.2310 0.0949 0.0000 0.2273 H2 0.9090 0.0000 0.7690 0.9051 0.0000 0.7727 H3 0.0140 0.0000 0.3050 0.0266 0.0000 0.2954 H4 0.9860 0.0000 0.6950 0.9734 0.0000 0.7046 H5 0.5706 0.0000 0.7530 0.5838 0.0000 0.7493 H6 0.4294 0.0000 0.2470 0.4162 0.0000 0.2507 H7 0.5000 0.0000 0.8120 0.5094 0.0000 0.7870 H8 0.5000 0.0000 0.1880 0.4906 0.0000 0.2130 H9 0.0969 0.3000 0.7240 0.0947 0.3056 0.7227 H10 0.6031 0.3000 0.2760 0.5997 0.3056 0.2773 H11 0.9031 0.7000 0.2760 0.9053 0.6944 0.2773 H12 0.3969 0.7000 0.7240 0.4003 0.6944 0.7227 H13 0.0574 0.2498 0.6340 0.0638 0.2424 0.6205 H14 0.6928 0.2498 0.3660 0.6938 0.2424 0.3795 H15 0.9426 0.7502 0.3660 0.9362 0.7576 0.3795 H16 0.3072 0.7502 0.6340 0.3062 0.7576 0.6205 H17 0.7108 0.7300 0.1400 0.7169 0.7224 0.1340 H18 0.5592 0.7300 0.8600 0.5607 0.7224 0.8660 H19 0.2892 0.2700 0.8600 0.2831 0.2776 0.8660 H20 0.4408 0.2700 0.1400 0.4393 0.2776 0.1340 H21 0.6001 0.8078 0.1980 0.6564 0.7828 0.2680 H22 0.5921 0.8078 0.8020 0.5608 0.7828 0.7320 H23 0.3999 0.1922 0.8020 0.3436 0.2172 0.7320 H24 0.4079 0.1922 0.1980 0.4392 0.2172 0.2680 H25 0.9578 0.2136 0.6510 0.9187 0.2778 0.5925 H26 0.8286 0.2136 0.3490 0.8035 0.2778 0.4075 H27 0.0422 0.7864 0.3490 0.0813 0.7222 0.4075 H28 0.1714 0.7864 0.6510 0.1965 0.7222 0.5925 H29 0.8977 0.1878 0.6950 0.9462 0.2126 0.7463 H30 0.9145 0.1878 0.3050 0.8412 0.2126 0.2537 H31 0.1023 0.8122 0.3050 0.0538 0.7874 0.2537 H32 0.0855 0.8122 0.6950 0.1588 0.7874 0.7463 H33 0.0752 0.2508 0.3270 0.0757 0.2508 0.3299 H34 0.6740 0.2508 0.6730 0.6734 0.2508 0.6701 H35 0.9248 0.7492 0.6730 0.9243 0.7492 0.6701 H36 0.3260 0.7492 0.3270 0.3266 0.7492 0.3299 H37 0.9478 0.4100 0.2930 0.9531 0.3987 0.2873 H38 0.6422 0.4100 0.7070 0.6482 0.3987 0.7127 H39 0.0522 0.5900 0.7070 0.0469 0.6013 0.7127 H40 0.3578 0.5900 0.2930 0.3518 0.6013 0.2873 H41 0.6921 0.0000 0.8010 0.7029 0.0000 0.8111 H42 0.3079 0.0000 0.1990 0.2971 0.0000 0.1889 H43 0.6490 0.0000 0.9473 0.6604 0.0000 0.9449 H44 0.3510 0.0000 0.0527 0.3396 0.0000 0.0551 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 -0.0006 -0.0014 0.0000 -0.0059 K2 0.0001 0.0000 0.0006 0.0014 0.0000 0.0059 K3 -0.0000 0.0000 -0.0001 -0.0006 0.0000 -0.0006 K4 0.0000 0.0000 0.0001 0.0006 0.0000 0.0006 K5 -0.0000 -0.0003 -0.0006 -0.0024 -0.0023 -0.0056 K6 0.0003 -0.0003 0.0006 0.0024 -0.0023 0.0056 K7 0.0000 0.0003 0.0006 0.0024 0.0023 0.0056 K8 -0.0003 0.0003 -0.0006 -0.0024 0.0023 -0.0056 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 -0.0002 0.0001 0.0008 -0.0035 0.0007 0.0071 Mg6 0.0001 0.0001 -0.0008 0.0035 0.0007 -0.0071 Mg7 0.0002 -0.0001 -0.0008 0.0035 -0.0007 -0.0071 Mg8 -0.0001 -0.0001 0.0008 -0.0035 -0.0007 0.0071 S1 -0.0001 0.0004 -0.0004 0.0029 0.0032 -0.0033 S2 -0.0003 0.0004 0.0004 -0.0029 0.0032 0.0033 S3 0.0001 -0.0004 0.0004 -0.0029 -0.0032 0.0033 S4 0.0003 -0.0004 -0.0004 0.0029 -0.0032 -0.0033 S5 0.0002 -0.0004 -0.0006 0.0006 -0.0032 -0.0057 S6 0.0002 -0.0004 0.0006 -0.0006 -0.0032 0.0057 S7 -0.0002 0.0004 0.0006 -0.0006 0.0032 0.0057 S8 -0.0002 0.0004 -0.0006 0.0006 0.0032 -0.0057 Cl1 -0.0002 0.0000 0.0005 -0.0039 0.0000 0.0044 Cl2 0.0002 0.0000 -0.0005 0.0039 0.0000 -0.0044 Cl3 -0.0003 0.0000 0.0006 -0.0062 0.0000 0.0060 Cl4 0.0003 0.0000 -0.0006 0.0062 0.0000 -0.0060 Cl5 0.0001 -0.0000 -0.0000 0.0016 -0.0004 -0.0001 Cl6 -0.0001 -0.0000 0.0000 -0.0016 -0.0004 0.0001 Cl7 -0.0001 0.0000 0.0000 -0.0016 0.0004 0.0001 Cl8 0.0001 0.0000 -0.0000 0.0016 0.0004 -0.0001 O1 0.0008 -0.0014 -0.0002 0.0012 -0.0116 -0.0017 O2 0.0007 -0.0014 0.0002 -0.0012 -0.0116 0.0017 O3 -0.0008 0.0014 0.0002 -0.0012 0.0116 0.0017 O4 -0.0007 0.0014 -0.0002 0.0012 0.0116 -0.0017 O5 -0.0013 0.0021 0.0009 -0.0070 0.0167 0.0084 maximum gradient = 0.0199 O6 -0.0007 0.0021 -0.0009 0.0070 0.0167 -0.0084 O7 0.0013 -0.0021 -0.0009 0.0070 -0.0167 -0.0084 O8 0.0007 -0.0021 0.0009 -0.0070 -0.0167 0.0084 O9 -0.0001 -0.0001 -0.0004 -0.0027 -0.0009 -0.0038 O10 0.0002 -0.0001 0.0004 0.0027 -0.0009 0.0038 O11 0.0001 0.0001 0.0004 0.0027 0.0009 0.0038 O12 -0.0002 0.0001 -0.0004 -0.0027 0.0009 -0.0038 O13 0.0009 -0.0018 0.0000 -0.0010 -0.0148 0.0001 O14 0.0010 -0.0018 -0.0000 0.0010 -0.0148 -0.0001 O15 -0.0009 0.0018 -0.0000 0.0010 0.0148 -0.0001 O16 -0.0010 0.0018 0.0000 -0.0010 0.0148 0.0001 O17 -0.0006 0.0016 -0.0005 0.0052 0.0129 -0.0044 O18 -0.0010 0.0016 0.0005 -0.0052 0.0129 0.0044 O19 0.0006 -0.0016 0.0005 -0.0052 -0.0129 0.0044 O20 0.0010 -0.0016 -0.0005 0.0052 -0.0129 -0.0044 O21 0.0003 0.0001 -0.0003 0.0066 0.0005 -0.0030 O22 -0.0004 0.0001 0.0003 -0.0066 0.0005 0.0030 O23 -0.0003 -0.0001 0.0003 -0.0066 -0.0005 0.0030 O24 0.0004 -0.0001 -0.0003 0.0066 -0.0005 -0.0030 O25 0.0002 -0.0006 -0.0001 -0.0014 -0.0051 -0.0009 O26 0.0004 -0.0006 0.0001 0.0014 -0.0051 0.0009 O27 -0.0002 0.0006 0.0001 0.0014 0.0051 0.0009 O28 -0.0004 0.0006 -0.0001 -0.0014 0.0051 -0.0009 O29 -0.0006 0.0002 0.0000 -0.0089 0.0019 0.0001 O30 0.0003 0.0002 -0.0000 0.0089 0.0019 -0.0001 O31 0.0006 -0.0002 -0.0000 0.0089 -0.0019 -0.0001 O32 -0.0003 -0.0002 0.0000 -0.0089 -0.0019 0.0001 O33 -0.0000 0.0000 -0.0007 0.0005 0.0000 -0.0070 O34 0.0000 0.0000 0.0007 -0.0005 0.0000 0.0070 O35 0.0003 0.0000 -0.0003 0.0055 0.0000 -0.0026 O36 -0.0003 0.0000 0.0003 -0.0055 0.0000 0.0026 O37 0.0003 -0.0006 -0.0003 -0.0009 -0.0052 -0.0027 O38 0.0004 -0.0006 0.0003 0.0009 -0.0052 0.0027 O39 -0.0003 0.0006 0.0003 0.0009 0.0052 0.0027 O40 -0.0004 0.0006 -0.0003 -0.0009 0.0052 -0.0027 O41 -0.0005 0.0004 0.0001 -0.0064 0.0030 0.0006 O42 0.0001 0.0004 -0.0001 0.0064 0.0030 -0.0006 O43 0.0005 -0.0004 -0.0001 0.0064 -0.0030 -0.0006 O44 -0.0001 -0.0004 0.0001 -0.0064 -0.0030 0.0006 O45 -0.0011 0.0012 -0.0001 -0.0086 0.0100 -0.0007 O46 -0.0002 0.0012 0.0001 0.0086 0.0100 0.0007 O47 0.0011 -0.0012 0.0001 0.0086 -0.0100 0.0007 O48 0.0002 -0.0012 -0.0001 -0.0086 -0.0100 -0.0007 O49 0.0001 -0.0006 -0.0002 -0.0044 -0.0052 -0.0016 O50 0.0006 -0.0006 0.0002 0.0044 -0.0052 0.0016 O51 -0.0001 0.0006 0.0002 0.0044 0.0052 0.0016 O52 -0.0006 0.0006 -0.0002 -0.0044 0.0052 -0.0016 O53 -0.0001 0.0000 -0.0014 -0.0016 0.0000 -0.0128 O54 0.0001 0.0000 0.0014 0.0016 0.0000 0.0128 H1 -0.0001 0.0000 -0.0010 -0.0008 0.0000 -0.0094 H2 0.0001 0.0000 0.0010 0.0008 0.0000 0.0094 H3 -0.0002 0.0000 0.0003 -0.0050 0.0000 0.0025 H4 0.0002 0.0000 -0.0003 0.0050 0.0000 -0.0025 H5 0.0001 0.0000 -0.0010 0.0033 0.0000 -0.0092 H6 -0.0001 0.0000 0.0010 -0.0033 0.0000 0.0092 H7 -0.0001 0.0000 -0.0001 -0.0016 0.0000 -0.0006 H8 0.0001 0.0000 0.0001 0.0016 0.0000 0.0006 H9 0.0002 -0.0002 0.0003 0.0014 -0.0015 0.0033 H10 0.0000 -0.0002 -0.0003 -0.0014 -0.0015 -0.0033 H11 -0.0002 0.0002 -0.0003 -0.0014 0.0015 -0.0033 H12 -0.0000 0.0002 0.0003 0.0014 0.0015 0.0033 H13 0.0007 -0.0006 0.0005 0.0067 -0.0049 0.0043 H14 -0.0001 -0.0006 -0.0005 -0.0067 -0.0049 -0.0043 H15 -0.0007 0.0006 -0.0005 -0.0067 0.0049 -0.0043 H16 0.0001 0.0006 0.0005 0.0067 0.0049 0.0043 H17 -0.0001 0.0003 -0.0006 0.0010 0.0021 -0.0053 H18 -0.0002 0.0003 0.0006 -0.0010 0.0021 0.0053 H19 0.0001 -0.0003 0.0006 -0.0010 -0.0021 0.0053 H20 0.0002 -0.0003 -0.0006 0.0010 -0.0021 -0.0053 H21 0.0001 -0.0000 0.0004 0.0008 -0.0001 0.0038 H22 -0.0000 -0.0000 -0.0004 -0.0008 -0.0001 -0.0038 H23 -0.0001 0.0000 -0.0004 -0.0008 0.0001 -0.0038 H24 0.0000 0.0000 0.0004 0.0008 0.0001 0.0038 H25 -0.0005 0.0011 -0.0014 0.0020 0.0091 -0.0132 H26 -0.0006 0.0011 0.0014 -0.0020 0.0091 0.0132 H27 0.0005 -0.0011 0.0014 -0.0020 -0.0091 0.0132 H28 0.0006 -0.0011 -0.0014 0.0020 -0.0091 -0.0132 H29 0.0007 -0.0008 -0.0006 0.0056 -0.0068 -0.0058 H30 0.0002 -0.0008 0.0006 -0.0056 -0.0068 0.0058 H31 -0.0007 0.0008 0.0006 -0.0056 0.0068 0.0058 H32 -0.0002 0.0008 -0.0006 0.0056 0.0068 -0.0058 H33 -0.0006 0.0006 0.0004 -0.0060 0.0053 0.0036 H34 -0.0000 0.0006 -0.0004 0.0060 0.0053 -0.0036 H35 0.0006 -0.0006 -0.0004 0.0060 -0.0053 -0.0036 H36 0.0000 -0.0006 0.0004 -0.0060 -0.0053 0.0036 H37 0.0003 0.0003 0.0007 0.0077 0.0023 0.0064 H38 -0.0006 0.0003 -0.0007 -0.0077 0.0023 -0.0064 H39 -0.0003 -0.0003 -0.0007 -0.0077 -0.0023 -0.0064 H40 0.0006 -0.0003 0.0007 0.0077 -0.0023 0.0064 H41 -0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0025 H42 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0025 H43 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0039 H44 -0.0000 0.0000 -0.0004 0.0001 0.0000 -0.0039 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.034 6.017 0.217 8.267 K2 2.034 6.017 0.217 8.267 K3 2.057 6.062 0.278 8.398 K4 2.057 6.062 0.278 8.398 K5 2.041 6.040 0.253 8.334 K6 2.041 6.040 0.253 8.334 K7 2.041 6.040 0.253 8.334 K8 2.041 6.040 0.253 8.334 Mg1 0.256 0.398 0.268 0.923 Mg2 0.247 0.380 0.254 0.881 Mg3 0.263 0.405 0.268 0.936 Mg4 0.263 0.405 0.268 0.936 Mg5 0.256 0.387 0.254 0.897 Mg6 0.256 0.387 0.254 0.897 Mg7 0.256 0.387 0.254 0.897 Mg8 0.256 0.387 0.254 0.897 S1 1.049 1.903 0.823 3.774 S2 1.049 1.903 0.823 3.774 S3 1.049 1.903 0.823 3.774 S4 1.049 1.903 0.823 3.774 S5 1.050 1.901 0.819 3.769 S6 1.050 1.901 0.819 3.769 S7 1.050 1.901 0.819 3.769 S8 1.050 1.901 0.819 3.769 Cl1 1.318 2.857 0.004 4.179 Cl2 1.318 2.857 0.004 4.179 Cl3 1.318 2.847 0.002 4.168 Cl4 1.318 2.847 0.002 4.168 Cl5 1.317 2.860 0.003 4.181 Cl6 1.317 2.860 0.003 4.180 Cl7 1.317 2.860 0.003 4.181 Cl8 1.317 2.860 0.003 4.180 O1 1.261 2.927 0.015 4.203 O2 1.261 2.927 0.015 4.203 O3 1.261 2.927 0.015 4.203 O4 1.261 2.927 0.015 4.203 O5 1.263 2.921 0.016 4.199 O6 1.263 2.921 0.016 4.199 O7 1.263 2.921 0.016 4.199 O8 1.263 2.921 0.016 4.199 O9 1.263 2.922 0.016 4.201 O10 1.263 2.922 0.016 4.201 O11 1.263 2.922 0.016 4.201 O12 1.263 2.922 0.016 4.201 O13 1.258 2.923 0.014 4.194 O14 1.258 2.923 0.014 4.194 O15 1.258 2.923 0.014 4.194 O16 1.258 2.923 0.014 4.194 O17 1.257 2.919 0.013 4.190 O18 1.257 2.919 0.013 4.190 O19 1.257 2.919 0.013 4.190 O20 1.257 2.919 0.013 4.190 O21 1.260 2.919 0.015 4.194 O22 1.260 2.919 0.015 4.194 O23 1.260 2.919 0.015 4.194 O24 1.260 2.919 0.015 4.194 O25 1.259 2.923 0.015 4.197 O26 1.259 2.923 0.015 4.197 O27 1.259 2.923 0.015 4.197 O28 1.259 2.923 0.015 4.197 O29 1.270 2.898 0.017 4.185 O30 1.270 2.898 0.017 4.185 O31 1.270 2.898 0.017 4.185 O32 1.270 2.898 0.017 4.185 O33 1.231 2.989 0.012 4.233 O34 1.231 2.989 0.012 4.233 O35 1.230 2.998 0.012 4.240 O36 1.230 2.998 0.012 4.240 O37 1.238 2.973 0.012 4.223 O38 1.238 2.973 0.012 4.223 O39 1.238 2.973 0.012 4.223 O40 1.238 2.973 0.012 4.223 O41 1.242 2.968 0.013 4.223 O42 1.242 2.968 0.013 4.223 O43 1.242 2.968 0.013 4.223 O44 1.242 2.968 0.013 4.223 O45 1.238 2.974 0.013 4.226 O46 1.238 2.975 0.013 4.226 O47 1.238 2.974 0.013 4.226 O48 1.238 2.975 0.013 4.226 O49 1.232 2.990 0.012 4.233 O50 1.232 2.990 0.012 4.233 O51 1.232 2.990 0.012 4.233 O52 1.232 2.990 0.012 4.233 O53 1.238 2.963 0.012 4.214 O54 1.238 2.963 0.012 4.214 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 0.161 H4 0.154 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 0.162 H8 0.155 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 0.154 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 0.153 0.006 0.000 0.159 H26 0.153 0.006 0.000 0.159 H27 0.153 0.006 0.000 0.159 H28 0.153 0.006 0.000 0.159 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 0.154 H34 0.148 0.006 0.000 0.154 H35 0.148 0.006 0.000 0.154 H36 0.148 0.006 0.000 0.154 H37 0.146 0.006 0.000 0.152 H38 0.146 0.006 0.000 0.152 H39 0.146 0.006 0.000 0.152 H40 0.146 0.006 0.000 0.152 H41 0.147 0.006 0.000 0.153 H42 0.147 0.006 0.000 0.153 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 4.943 eV. The valence band (#280) maximum is located near (0.00 0.00 0.50), at -0.250 eV with respect to the Fermi level. The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 4.692 eV with respect to the Fermi level. The center of the gap is located at 2.220980 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 14 January 2023 at 09:14:39 CST after 231827 s (64:23:47) Entire job completed on Sat 14 January 2023 at 09:14:39 CST after 231827 s (64:23:47) and running 1 tasks.