[Fri Apr 11 12:10:40 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0' MedeA version 3.7.0 #------------------------------------------------------------------------------- # 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) Saved properties in this step: charge density, wave functions 2. Calculate superposed atomic charge densities for difference charge density 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+D3 approach of S. Grimme with Becke-Johnson-damping). This is a spin-polarized magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-06 eV using the Fast (Davidson and RMM-DIIS) algorithm and reciprocal space projection operators. The requested k-spacing is 0.35 per Angstrom, which leads to a 3x3x1 mesh. This corresponds to actual k-spacings of 0.172 x 0.185 x 0.193 per Angstrom. The k-mesh is forced to have an odd number of points in each direction. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Extrafine augmentation grid for accurate forces is TRUE Extra input is LPLANE = .TRUE. NCORE = 8 NPAR = 8 LSCALU = .FALSE. NSIM = 4 (Pseudo, difference, spin) charge density is TRUE Wave functions is TRUE Charge density prefix is Stage_1/ Wave function prefix is Stage_1/ ========================================== Using version 4.0 GGA-PBE / PAW potentials: Mo sv PAW_PBE Mo_sv 02Feb2006 S PAW_PBE S 06Sep2000 Bi d PAW_PBE Bi_d 06Sep2000 Cl PAW_PBE Cl 06Sep2000 O PAW_PBE O 08Apr2002 There are 5 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -637.102877 eV for Mo16Bi18S32Cl18O18 cell Non-dispersive: -607.190357 eV Van der Waals: -29.912520 eV Initial VASP energy: -632.549910 eV for Mo16Bi18S32Cl18O18 cell Relaxation energy: -4.552967 eV gained after 57 optimization steps. Electronic contributions: Empirical Formula Cell Mo8Bi9S16Cl9O9 (Mo8Bi9S16Cl9O9)2 ----------------- ----------------- VASP Energy -318.551438 -637.102877 eV = -30735.534 -61471.068 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 12.182700 b 11.335300 c 32.514100 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 4490.020311 Ang^3 Density: 2.681 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: -777.000 MPa = -7.770 kbar XX YY ZZ YZ XZ XY Stress: 0.234 1.564 0.532 0.010 0.000 -0.000 GPa = 2.338 15.642 5.319 0.095 0.001 -0.000 kbar 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 ----- -------- -------- -------- -------- -------- -------- Mo1 0.1250 0.4167 0.0946 0.1252 0.4177 0.1078 Mo2 0.0000 0.1667 0.0946 0.0001 0.1680 0.1086 S3 0.1250 0.0833 0.0463 0.1251 0.0826 0.0606 S4 0.0000 0.3333 0.0463 0.0002 0.3317 0.0598 S5 0.1250 0.0833 0.1429 0.1253 0.0832 0.1568 S6 0.0000 0.3333 0.1429 -0.0005 0.3342 0.1560 Mo7 0.3750 0.4167 0.0946 0.3751 0.4177 0.1078 Mo8 0.2500 0.1667 0.0946 0.2502 0.1680 0.1086 S9 0.3750 0.0833 0.0463 0.3752 0.0826 0.0606 S10 0.2500 0.3333 0.0463 0.2502 0.3317 0.0599 S11 0.3750 0.0833 0.1429 0.3750 0.0832 0.1568 S12 0.2500 0.3333 0.1429 0.2502 0.3338 0.1563 Mo13 0.6250 0.4167 0.0946 0.6251 0.4182 0.1076 Mo14 0.5000 0.1667 0.0946 0.5002 0.1680 0.1086 S15 0.6250 0.0833 0.0463 0.6252 0.0826 0.0606 S16 0.5000 0.3333 0.0463 0.5001 0.3317 0.0598 S17 0.6250 0.0833 0.1429 0.6251 0.0831 0.1569 S18 0.5000 0.3333 0.1429 0.5008 0.3342 0.1560 Mo19 0.8750 0.4167 0.0946 0.8752 0.4182 0.1076 Mo20 0.7500 0.1667 0.0946 0.7502 0.1680 0.1086 S21 0.8750 0.0833 0.0463 0.8751 0.0826 0.0606 S22 0.7500 0.3333 0.0463 0.7502 0.3317 0.0597 S23 0.8750 0.0833 0.1429 0.8752 0.0831 0.1569 S24 0.7500 0.3333 0.1429 0.7501 0.3345 0.1556 Mo25 0.1250 0.9167 0.0946 0.1251 0.9179 0.1088 Mo26 0.0000 0.6667 0.0946 0.0002 0.6678 0.1078 S27 0.1250 0.5833 0.0463 0.1251 0.5827 0.0595 S28 0.0000 0.8333 0.0463 0.0002 0.8338 0.0604 S29 0.1250 0.5833 0.1429 0.1257 0.5823 0.1554 S30 0.0000 0.8333 0.1429 -0.0001 0.8313 0.1566 Mo31 0.3750 0.9167 0.0946 0.3752 0.9179 0.1088 Mo32 0.2500 0.6667 0.0946 0.2501 0.6680 0.1076 S33 0.3750 0.5833 0.0463 0.3752 0.5827 0.0595 S34 0.2500 0.8333 0.0463 0.2502 0.8342 0.0603 S35 0.3750 0.5833 0.1429 0.3746 0.5823 0.1554 S36 0.2500 0.8333 0.1429 0.2502 0.8316 0.1567 Mo37 0.6250 0.9167 0.0946 0.6252 0.9177 0.1087 Mo38 0.5000 0.6667 0.0946 0.5001 0.6678 0.1078 S39 0.6250 0.5833 0.0463 0.6252 0.5832 0.0596 S40 0.5000 0.8333 0.0463 0.5001 0.8338 0.0604 S41 0.6250 0.5833 0.1429 0.6247 0.5824 0.1559 S42 0.5000 0.8333 0.1429 0.5004 0.8313 0.1566 Mo43 0.8750 0.9167 0.0946 0.8751 0.9177 0.1087 Mo44 0.7500 0.6667 0.0946 0.7502 0.6676 0.1080 S45 0.8750 0.5833 0.0463 0.8751 0.5832 0.0596 S46 0.7500 0.8333 0.0463 0.7502 0.8335 0.0604 S47 0.8750 0.5833 0.1429 0.8757 0.5824 0.1559 S48 0.7500 0.8333 0.1429 0.7501 0.8310 0.1564 Bi1 0.2510 0.1056 0.3113 0.2509 0.1065 0.2958 Bi2 0.0843 0.2723 0.3891 0.0840 0.2727 0.3742 Cl3 0.0843 0.2751 0.2521 0.0860 0.2710 0.2542 Cl4 0.2510 0.1056 0.4312 0.2509 0.1062 0.4166 O5 0.2510 0.2723 0.3502 0.2509 0.2731 0.3363 O6 0.0843 0.1056 0.3502 0.0844 0.1061 0.3339 Bi7 0.5843 0.1056 0.3113 0.5843 0.1062 0.2960 Bi8 0.4177 0.2723 0.3891 0.4177 0.2727 0.3742 Cl9 0.4177 0.2751 0.2521 0.4157 0.2709 0.2542 Cl10 0.5843 0.1056 0.4312 0.5843 0.1063 0.4166 O11 0.5844 0.2723 0.3502 0.5841 0.2727 0.3364 O12 0.4177 0.1056 0.3502 0.4174 0.1061 0.3339 Bi13 0.9177 0.1056 0.3113 0.9174 0.1062 0.2960 Bi14 0.7510 0.2723 0.3891 0.7509 0.2729 0.3742 Cl15 0.7510 0.2751 0.2521 0.7509 0.2697 0.2551 Cl16 0.9177 0.1056 0.4312 0.9175 0.1063 0.4166 O17 0.9177 0.2723 0.3502 0.9176 0.2727 0.3364 O18 0.7510 0.1056 0.3502 0.7509 0.1060 0.3340 Bi19 0.2510 0.4390 0.3113 0.2509 0.4390 0.2962 Bi20 0.0843 0.6056 0.3891 0.0845 0.6064 0.3741 Cl21 0.0843 0.6085 0.2521 0.0815 0.6065 0.2553 Cl22 0.2510 0.4390 0.4312 0.2509 0.4398 0.4165 O23 0.2510 0.6056 0.3502 0.2509 0.6061 0.3364 O24 0.0843 0.4390 0.3502 0.0842 0.4392 0.3339 Bi25 0.5843 0.4390 0.3113 0.5842 0.4400 0.2962 Bi26 0.4177 0.6056 0.3891 0.4172 0.6064 0.3741 Cl27 0.4177 0.6085 0.2521 0.4203 0.6065 0.2553 Cl28 0.5843 0.4390 0.4312 0.5842 0.4395 0.4165 O29 0.5844 0.6056 0.3502 0.5844 0.6060 0.3363 O30 0.4177 0.4390 0.3502 0.4176 0.4392 0.3339 Bi31 0.9177 0.4390 0.3113 0.9175 0.4399 0.2962 Bi32 0.7510 0.6056 0.3891 0.7509 0.6065 0.3742 Cl33 0.7510 0.6085 0.2521 0.7508 0.6057 0.2542 Cl34 0.9177 0.4390 0.4312 0.9176 0.4395 0.4165 O35 0.9177 0.6056 0.3502 0.9173 0.6060 0.3363 O36 0.7510 0.4390 0.3502 0.7509 0.4395 0.3339 Bi37 0.2510 0.7723 0.3113 0.2509 0.7738 0.2961 Bi38 0.0843 0.9390 0.3891 0.0841 0.9399 0.3742 Cl39 0.0843 0.9418 0.2521 0.0851 0.9387 0.2541 Cl40 0.2510 0.7723 0.4312 0.2509 0.7724 0.4166 O41 0.2510 0.9390 0.3502 0.2509 0.9391 0.3364 O42 0.0843 0.7723 0.3502 0.0841 0.7733 0.3339 Bi43 0.5843 0.7723 0.3113 0.5841 0.7730 0.2960 Bi44 0.4177 0.9390 0.3891 0.4176 0.9399 0.3742 Cl45 0.4177 0.9418 0.2521 0.4166 0.9388 0.2541 Cl46 0.5843 0.7723 0.4312 0.5842 0.7726 0.4166 O47 0.5844 0.9390 0.3502 0.5842 0.9395 0.3364 O48 0.4177 0.7723 0.3502 0.4177 0.7733 0.3339 Bi49 0.9177 0.7723 0.3113 0.9177 0.7731 0.2960 Bi50 0.7510 0.9390 0.3891 0.7509 0.9396 0.3742 Cl51 0.7510 0.9418 0.2521 0.7509 0.9409 0.2544 Cl52 0.9177 0.7723 0.4312 0.9176 0.7726 0.4166 O53 0.9177 0.9390 0.3502 0.9176 0.9395 0.3364 O54 0.7510 0.7723 0.3502 0.7509 0.7730 0.3339 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mo1 0.0004 0.0007 -0.0003 0.0051 0.0079 -0.0091 Mo2 -0.0009 0.0003 0.0000 -0.0107 0.0031 0.0012 S3 0.0001 -0.0005 0.0004 0.0009 -0.0053 0.0121 S4 -0.0001 -0.0003 0.0001 -0.0007 -0.0038 0.0018 S5 0.0002 0.0001 0.0001 0.0024 0.0012 0.0017 S6 -0.0003 -0.0001 0.0000 -0.0033 -0.0010 0.0011 Mo7 -0.0004 0.0007 -0.0003 -0.0053 0.0076 -0.0087 Mo8 0.0000 0.0001 -0.0002 0.0002 0.0008 -0.0067 S9 -0.0001 -0.0005 0.0004 -0.0009 -0.0053 0.0118 S10 0.0000 -0.0003 0.0000 0.0001 -0.0035 0.0000 S11 -0.0002 0.0001 0.0000 -0.0024 0.0011 0.0016 S12 0.0000 -0.0003 0.0002 0.0001 -0.0037 0.0060 Mo13 -0.0008 -0.0000 -0.0002 -0.0096 -0.0001 -0.0054 Mo14 0.0009 0.0003 0.0001 0.0110 0.0033 0.0019 S15 -0.0001 -0.0003 0.0002 -0.0015 -0.0031 0.0054 S16 0.0001 -0.0003 0.0001 0.0006 -0.0039 0.0017 S17 -0.0002 -0.0001 0.0000 -0.0026 -0.0014 0.0015 S18 0.0003 -0.0001 0.0000 0.0034 -0.0009 0.0007 Mo19 0.0008 -0.0000 -0.0002 0.0100 -0.0001 -0.0058 Mo20 -0.0000 0.0010 0.0003 -0.0003 0.0109 0.0086 S21 0.0001 -0.0003 0.0002 0.0016 -0.0031 0.0056 S22 0.0000 -0.0006 0.0001 0.0001 -0.0065 0.0017 S23 0.0002 -0.0001 0.0001 0.0028 -0.0013 0.0017 S24 -0.0000 -0.0001 -0.0001 -0.0000 -0.0010 -0.0024 Mo25 0.0005 0.0005 -0.0001 0.0060 0.0062 -0.0021 Mo26 -0.0007 0.0001 -0.0001 -0.0085 0.0010 -0.0030 S27 0.0000 -0.0001 0.0001 0.0002 -0.0016 0.0047 S28 0.0001 0.0001 0.0003 0.0017 0.0015 0.0087 S29 0.0000 -0.0003 0.0001 0.0000 -0.0031 0.0048 S30 -0.0004 -0.0002 0.0002 -0.0052 -0.0023 0.0061 Mo31 -0.0005 0.0005 -0.0000 -0.0062 0.0061 -0.0015 Mo32 0.0000 0.0001 -0.0003 0.0004 0.0010 -0.0084 S33 -0.0000 -0.0001 0.0001 -0.0002 -0.0014 0.0046 S34 -0.0000 0.0005 0.0003 -0.0000 0.0058 0.0094 S35 0.0000 -0.0003 0.0001 0.0001 -0.0030 0.0046 S36 0.0000 -0.0004 0.0003 0.0002 -0.0050 0.0113 Mo37 -0.0006 0.0002 0.0004 -0.0072 0.0019 0.0121 Mo38 0.0007 0.0001 -0.0001 0.0081 0.0011 -0.0024 S39 -0.0001 0.0004 -0.0000 -0.0010 0.0042 -0.0016 S40 -0.0001 0.0001 0.0003 -0.0016 0.0013 0.0085 S41 -0.0000 -0.0004 0.0002 -0.0006 -0.0046 0.0050 S42 0.0004 -0.0002 0.0002 0.0053 -0.0022 0.0057 Mo43 0.0006 0.0002 0.0004 0.0075 0.0019 0.0116 Mo44 0.0000 0.0007 -0.0000 0.0001 0.0079 -0.0006 S45 0.0001 0.0004 -0.0000 0.0012 0.0041 -0.0013 S46 0.0000 -0.0003 0.0002 0.0001 -0.0038 0.0076 S47 0.0000 -0.0004 0.0002 0.0006 -0.0044 0.0050 S48 -0.0000 -0.0002 -0.0000 -0.0001 -0.0017 -0.0012 Bi1 -0.0000 -0.0008 -0.0003 -0.0004 -0.0086 -0.0108 Bi2 -0.0000 -0.0005 0.0004 -0.0001 -0.0062 0.0143 Cl3 0.0006 0.0009 0.0000 0.0077 0.0106 0.0002 Cl4 -0.0000 -0.0000 -0.0001 -0.0003 -0.0002 -0.0045 O5 0.0000 0.0006 -0.0005 0.0000 0.0069 -0.0171 O6 -0.0001 0.0001 0.0003 -0.0007 0.0013 0.0089 Bi7 0.0001 -0.0006 -0.0004 0.0015 -0.0073 -0.0136 Bi8 0.0000 -0.0005 0.0004 0.0003 -0.0062 0.0143 Cl9 -0.0006 0.0009 0.0000 -0.0076 0.0105 0.0001 Cl10 -0.0000 0.0000 -0.0001 -0.0002 0.0003 -0.0027 O11 -0.0001 0.0004 -0.0005 -0.0008 0.0046 -0.0169 O12 0.0000 0.0001 0.0003 0.0005 0.0012 0.0091 Bi13 -0.0001 -0.0006 -0.0004 -0.0015 -0.0072 -0.0135 Bi14 -0.0000 -0.0004 0.0005 -0.0003 -0.0043 0.0153 Cl15 0.0000 0.0008 0.0000 0.0002 0.0093 0.0008 Cl16 -0.0000 0.0000 -0.0001 -0.0003 0.0003 -0.0026 O17 0.0001 0.0004 -0.0005 0.0010 0.0046 -0.0171 O18 -0.0000 0.0001 0.0002 -0.0001 0.0011 0.0055 Bi19 -0.0000 -0.0004 -0.0005 -0.0001 -0.0041 -0.0176 Bi20 0.0000 -0.0003 0.0004 0.0003 -0.0039 0.0141 Cl21 -0.0006 0.0009 -0.0002 -0.0072 0.0101 -0.0058 Cl22 -0.0000 -0.0001 -0.0001 -0.0003 -0.0006 -0.0040 O23 -0.0000 0.0005 -0.0006 -0.0001 0.0061 -0.0189 maximum gradient = 0.0199 O24 -0.0000 0.0000 0.0002 -0.0006 0.0002 0.0066 Bi25 -0.0000 -0.0007 -0.0004 -0.0001 -0.0076 -0.0141 Bi26 0.0000 -0.0003 0.0004 0.0001 -0.0039 0.0142 Cl27 0.0006 0.0009 -0.0002 0.0076 0.0101 -0.0059 Cl28 -0.0000 -0.0002 -0.0001 -0.0004 -0.0024 -0.0044 O29 0.0000 0.0004 -0.0006 0.0001 0.0047 -0.0183 O30 0.0000 0.0000 0.0002 0.0003 0.0002 0.0068 Bi31 0.0001 -0.0007 -0.0004 0.0007 -0.0074 -0.0142 Bi32 -0.0000 -0.0003 0.0005 -0.0002 -0.0038 0.0150 Cl33 -0.0000 0.0011 -0.0000 -0.0001 0.0119 -0.0004 Cl34 -0.0000 -0.0002 -0.0001 -0.0002 -0.0024 -0.0043 O35 -0.0000 0.0004 -0.0006 -0.0003 0.0047 -0.0184 O36 -0.0000 -0.0001 0.0002 -0.0001 -0.0011 0.0077 Bi37 -0.0000 -0.0008 -0.0004 -0.0004 -0.0086 -0.0139 Bi38 0.0000 -0.0005 0.0005 0.0005 -0.0056 0.0172 Cl39 0.0000 0.0006 0.0000 0.0001 0.0069 0.0005 Cl40 -0.0000 -0.0003 -0.0001 -0.0003 -0.0033 -0.0026 O41 -0.0000 0.0002 -0.0005 -0.0000 0.0026 -0.0150 O42 0.0001 -0.0005 0.0002 0.0013 -0.0055 0.0067 Bi43 -0.0000 -0.0006 -0.0004 -0.0001 -0.0066 -0.0131 Bi44 0.0000 -0.0005 0.0005 0.0001 -0.0057 0.0173 Cl45 -0.0000 0.0006 0.0000 -0.0002 0.0068 0.0003 Cl46 -0.0001 -0.0002 -0.0001 -0.0006 -0.0019 -0.0038 O47 0.0000 0.0006 -0.0005 0.0002 0.0070 -0.0153 O48 -0.0001 -0.0005 0.0002 -0.0008 -0.0055 0.0070 Bi49 0.0000 -0.0006 -0.0004 0.0001 -0.0066 -0.0131 Bi50 -0.0000 -0.0007 0.0005 -0.0000 -0.0077 0.0176 Cl51 -0.0000 0.0007 -0.0001 -0.0000 0.0081 -0.0047 Cl52 0.0000 -0.0002 -0.0001 0.0001 -0.0019 -0.0037 O53 -0.0000 0.0006 -0.0005 -0.0003 0.0068 -0.0155 O54 0.0000 -0.0003 0.0003 0.0003 -0.0034 0.0107 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mo1 2.117 6.014 3.354 11.486 Mo2 2.117 6.014 3.352 11.483 S3 1.189 2.018 0.052 3.260 S4 1.189 2.018 0.052 3.259 S5 1.190 2.018 0.052 3.260 S6 1.190 2.020 0.053 3.263 Mo7 2.117 6.014 3.354 11.486 Mo8 2.117 6.014 3.353 11.484 S9 1.189 2.018 0.052 3.260 S10 1.189 2.019 0.052 3.260 S11 1.190 2.018 0.052 3.260 S12 1.189 2.020 0.052 3.260 Mo13 2.118 6.015 3.355 11.488 Mo14 2.117 6.014 3.352 11.483 S15 1.189 2.018 0.052 3.260 S16 1.189 2.018 0.052 3.259 S17 1.188 2.019 0.051 3.258 S18 1.190 2.020 0.053 3.263 Mo19 2.118 6.015 3.355 11.488 Mo20 2.117 6.013 3.352 11.482 S21 1.189 2.018 0.052 3.260 S22 1.189 2.018 0.052 3.259 S23 1.188 2.019 0.051 3.258 S24 1.192 2.020 0.054 3.266 Mo25 2.117 6.013 3.352 11.481 Mo26 2.117 6.014 3.354 11.486 S27 1.189 2.018 0.051 3.258 S28 1.189 2.018 0.052 3.260 S29 1.192 2.021 0.054 3.267 S30 1.190 2.019 0.052 3.261 Mo31 2.117 6.013 3.352 11.481 Mo32 2.118 6.015 3.355 11.488 S33 1.189 2.018 0.051 3.258 S34 1.189 2.019 0.052 3.260 S35 1.192 2.021 0.054 3.267 S36 1.188 2.020 0.051 3.259 Mo37 2.117 6.013 3.352 11.482 Mo38 2.117 6.014 3.354 11.486 S39 1.189 2.019 0.052 3.259 S40 1.189 2.018 0.052 3.260 S41 1.190 2.020 0.052 3.262 S42 1.190 2.019 0.052 3.261 Mo43 2.117 6.013 3.352 11.482 Mo44 2.117 6.014 3.353 11.485 S45 1.189 2.019 0.052 3.259 S46 1.189 2.018 0.052 3.259 S47 1.190 2.020 0.053 3.262 S48 1.191 2.018 0.053 3.263 Bi1 1.545 0.801 9.943 12.289 Bi2 1.543 0.804 9.943 12.290 Cl3 1.331 2.816 0.006 4.153 Cl4 1.329 2.816 0.005 4.150 O5 1.275 2.795 0.003 4.072 O6 1.274 2.795 0.003 4.072 Bi7 1.543 0.805 9.943 12.291 Bi8 1.543 0.804 9.943 12.290 Cl9 1.331 2.816 0.006 4.153 Cl10 1.329 2.815 0.005 4.150 O11 1.274 2.795 0.003 4.072 O12 1.274 2.795 0.003 4.072 Bi13 1.544 0.805 9.943 12.291 Bi14 1.543 0.803 9.943 12.289 Cl15 1.331 2.818 0.006 4.155 Cl16 1.329 2.815 0.005 4.150 O17 1.274 2.795 0.003 4.072 O18 1.275 2.795 0.003 4.072 Bi19 1.541 0.810 9.944 12.295 Bi20 1.544 0.802 9.943 12.288 Cl21 1.331 2.819 0.006 4.155 Cl22 1.329 2.815 0.005 4.149 O23 1.274 2.794 0.003 4.071 O24 1.275 2.795 0.003 4.072 Bi25 1.542 0.809 9.944 12.294 Bi26 1.544 0.802 9.943 12.288 Cl27 1.331 2.819 0.006 4.155 Cl28 1.329 2.815 0.005 4.149 O29 1.275 2.795 0.003 4.072 O30 1.275 2.795 0.003 4.072 Bi31 1.542 0.809 9.944 12.294 Bi32 1.543 0.804 9.943 12.290 Cl33 1.331 2.816 0.006 4.152 Cl34 1.329 2.815 0.005 4.149 O35 1.275 2.795 0.003 4.072 O36 1.274 2.795 0.003 4.072 Bi37 1.542 0.807 9.943 12.293 Bi38 1.543 0.805 9.943 12.292 Cl39 1.331 2.816 0.006 4.152 Cl40 1.329 2.815 0.005 4.149 O41 1.274 2.795 0.003 4.072 O42 1.275 2.795 0.003 4.072 Bi43 1.543 0.805 9.943 12.292 Bi44 1.543 0.805 9.943 12.292 Cl45 1.331 2.816 0.006 4.152 Cl46 1.329 2.815 0.005 4.150 O47 1.274 2.795 0.003 4.072 O48 1.275 2.795 0.003 4.072 Bi49 1.543 0.805 9.943 12.292 Bi50 1.543 0.805 9.943 12.291 Cl51 1.331 2.817 0.006 4.153 Cl52 1.329 2.815 0.005 4.150 O53 1.274 2.795 0.003 4.072 O54 1.274 2.795 0.003 4.072 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- Mo1 0.000 0.000 -0.000 -0.000 Mo2 0.000 -0.000 0.000 0.000 S3 0.000 0.000 -0.000 0.000 S4 0.000 0.000 0.000 0.000 S5 -0.000 -0.000 -0.000 -0.000 S6 0.000 0.000 -0.000 0.000 Mo7 0.000 0.000 -0.000 0.000 Mo8 -0.000 -0.000 0.000 0.000 S9 0.000 0.000 -0.000 0.000 S10 0.000 0.000 -0.000 0.000 S11 -0.000 -0.000 -0.000 -0.000 S12 -0.000 -0.000 -0.000 -0.000 Mo13 -0.000 -0.000 -0.000 -0.000 Mo14 0.000 -0.000 0.000 0.000 S15 0.000 0.000 0.000 0.000 S16 0.000 0.000 0.000 0.000 S17 -0.000 -0.000 -0.000 -0.000 S18 0.000 0.000 0.000 0.000 Mo19 -0.000 -0.000 -0.000 -0.000 Mo20 -0.000 0.000 -0.000 -0.000 S21 0.000 0.000 0.000 0.000 S22 0.000 0.000 -0.000 0.000 S23 -0.000 -0.000 -0.000 -0.000 S24 0.000 0.000 -0.000 0.000 Mo25 0.000 0.000 0.000 0.000 Mo26 0.000 -0.000 -0.000 -0.000 S27 0.000 0.000 0.000 0.000 S28 0.000 0.000 0.000 0.000 S29 0.000 0.000 0.000 0.000 S30 -0.000 -0.000 -0.000 -0.000 Mo31 0.000 0.000 0.000 0.000 Mo32 -0.000 0.000 -0.000 -0.000 S33 0.000 0.000 0.000 0.000 S34 0.000 0.000 0.000 0.000 S35 0.000 0.000 0.000 0.000 S36 -0.000 0.000 -0.000 -0.000 Mo37 0.000 -0.000 0.000 0.000 Mo38 0.000 -0.000 0.000 0.000 S39 0.000 0.000 0.000 0.000 S40 0.000 0.000 0.000 0.000 S41 0.000 0.000 0.000 0.000 S42 -0.000 -0.000 -0.000 -0.000 Mo43 0.000 -0.000 0.000 0.000 Mo44 -0.000 -0.000 0.000 0.000 S45 0.000 0.000 0.000 0.000 S46 -0.000 -0.000 0.000 -0.000 S47 0.000 0.000 0.000 0.000 S48 0.000 -0.000 -0.000 -0.000 Bi1 0.000 -0.000 -0.000 -0.000 Bi2 0.000 -0.000 -0.000 -0.000 Cl3 -0.000 -0.000 -0.000 -0.000 Cl4 0.000 0.000 0.000 0.000 O5 0.000 0.000 0.000 0.000 O6 0.000 0.000 -0.000 0.000 Bi7 -0.000 -0.000 -0.000 -0.000 Bi8 0.000 -0.000 -0.000 -0.000 Cl9 -0.000 -0.000 -0.000 -0.000 Cl10 -0.000 0.000 -0.000 0.000 O11 0.000 0.000 -0.000 0.000 O12 0.000 0.000 -0.000 0.000 Bi13 -0.000 -0.000 -0.000 -0.000 Bi14 0.000 0.000 -0.000 -0.000 Cl15 -0.000 -0.000 -0.000 -0.000 Cl16 -0.000 0.000 -0.000 0.000 O17 0.000 0.000 0.000 0.000 O18 -0.000 -0.000 0.000 -0.000 Bi19 0.000 -0.000 0.000 -0.000 Bi20 0.000 -0.000 -0.000 -0.000 Cl21 -0.000 -0.000 -0.000 -0.000 Cl22 -0.000 0.000 -0.000 -0.000 O23 0.000 0.000 -0.000 0.000 O24 0.000 0.000 -0.000 0.000 Bi25 0.000 -0.000 -0.000 -0.000 Bi26 0.000 -0.000 -0.000 -0.000 Cl27 -0.000 -0.000 -0.000 -0.000 Cl28 0.000 0.000 0.000 0.000 O29 0.000 0.000 -0.000 0.000 O30 0.000 0.000 -0.000 0.000 Bi31 0.000 -0.000 -0.000 -0.000 Bi32 0.000 -0.000 -0.000 -0.000 Cl33 -0.000 -0.000 -0.000 -0.000 Cl34 0.000 0.000 0.000 0.000 O35 0.000 0.000 -0.000 0.000 O36 0.000 0.000 -0.000 0.000 Bi37 0.000 -0.000 -0.000 -0.000 Bi38 0.000 -0.000 -0.000 -0.000 Cl39 -0.000 -0.000 -0.000 -0.000 Cl40 -0.000 0.000 0.000 0.000 O41 0.000 0.000 -0.000 0.000 O42 0.000 0.000 -0.000 0.000 Bi43 0.000 -0.000 -0.000 -0.000 Bi44 0.000 -0.000 -0.000 -0.000 Cl45 -0.000 -0.000 -0.000 -0.000 Cl46 -0.000 0.000 -0.000 0.000 O47 0.000 0.000 -0.000 0.000 O48 0.000 0.000 -0.000 0.000 Bi49 0.000 -0.000 0.000 -0.000 Bi50 0.000 -0.000 -0.000 -0.000 Cl51 -0.000 -0.000 -0.000 -0.000 Cl52 -0.000 0.000 0.000 0.000 O53 0.000 0.000 -0.000 0.000 O54 0.000 0.000 -0.000 0.000 Analysis of the electronic structure: The system is a magnetic semiconductor with an indirect gap of 1.078 eV. The valence band (spin 1, #460) maximum is located near (0.33 0.00 0.00), at -0.360 eV with respect to the Fermi level. The conduction band (spin 1, #461) minimum is located near (0.00 0.00 0.00), at 0.718 eV with respect to the Fermi level. The center of the gap is located at 0.179053 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. SUPERPOSITION OF ATOMIC CHARGE DENSITIES ======================================= Job completed on Sat 12 April 2025 at 23:09:59 SAST after 125947 s (34:59:07) Entire job completed on Sat 12 April 2025 at 23:10:19 SAST after 125969 s (34:59:29) and running 2 tasks.