./Job.out output for 776: heter_biocl_ws2
Status:
finished
[Tue Feb 18 09:22:17 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 non-magnetic calculation using 'normal' precision
and an increased planewave cutoff energy of 520.000 eV (for cell optimizations).
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 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.171 x 0.184 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 NPAR = 16
NCORE = 8
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Maximum iterations is 6
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
W sv PAW_PBE W_sv 04Sep2015
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 520.00 eV
stdout
=========================================================
=========================================================
!!!! WARNING MESSAGES !!!!
=========================================================
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from VASP.out or OSZICAR.out.
=========================================================
=========================================================
VASP energy: -665.114245 eV for W16Bi18S32Cl18O18 cell
Non-dispersive: -635.721955 eV
Van der Waals: -29.392290 eV
Initial VASP energy: -664.018270 eV for W16Bi18S32Cl18O18 cell
Relaxation energy: -1.095975 eV gained after 100 optimization steps.
Electronic contributions:
Empirical Formula Cell
W8Bi9S16Cl9O9 (W8Bi9S16Cl9O9)2
----------------- -----------------
VASP Energy -332.557122 -665.114245 eV
= -32086.877 -64173.753 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 12.226100
b 11.372900
c 32.486800
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 4517.166502 Ang^3
Density: 3.182 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: -753.000 MPa
= -7.530 kbar
XX YY ZZ YZ XZ XY
Stress: 0.059 1.675 0.525 0.091 -0.001 -0.006 GPa
= 0.587 16.746 5.248 0.914 -0.005 -0.057 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
----- -------- -------- -------- -------- -------- --------
W1 0.1259 0.4211 0.0947 0.1258 0.4223 0.0988
W2 0.0009 0.1711 0.0947 0.0004 0.1727 0.0979
S3 0.1259 0.0878 0.0461 0.1252 0.0872 0.0494
S4 0.0009 0.3378 0.0461 0.0013 0.3373 0.0495
S5 0.1259 0.0878 0.1432 0.1261 0.0874 0.1465
S6 0.0009 0.3378 0.1432 0.0002 0.3368 0.1469
W7 0.3759 0.4211 0.0947 0.3756 0.4222 0.0987
W8 0.2509 0.1711 0.0947 0.2509 0.1725 0.0976
S9 0.3759 0.0878 0.0461 0.3766 0.0871 0.0495
S10 0.2509 0.3378 0.0461 0.2510 0.3370 0.0496
S11 0.3759 0.0878 0.1432 0.3758 0.0876 0.1465
S12 0.2509 0.3378 0.1432 0.2510 0.3355 0.1471
W13 0.6259 0.4211 0.0947 0.6258 0.4228 0.0977
W14 0.5009 0.1711 0.0947 0.5014 0.1727 0.0980
S15 0.6259 0.0878 0.0461 0.6262 0.0871 0.0497
S16 0.5009 0.3378 0.0461 0.5006 0.3372 0.0495
S17 0.6259 0.0878 0.1432 0.6260 0.0864 0.1467
S18 0.5009 0.3378 0.1432 0.5017 0.3368 0.1469
W19 0.8759 0.4211 0.0947 0.8759 0.4229 0.0980
W20 0.7509 0.1711 0.0947 0.7508 0.1730 0.0987
S21 0.8759 0.0878 0.0461 0.8757 0.0872 0.0497
S22 0.7509 0.3378 0.0461 0.7509 0.3377 0.0494
S23 0.8759 0.0878 0.1432 0.8758 0.0864 0.1467
S24 0.7509 0.3378 0.1432 0.7510 0.3381 0.1464
W25 0.1259 0.9211 0.0947 0.1258 0.9221 0.0984
W26 0.0009 0.6711 0.0947 0.0013 0.6712 0.0984
S27 0.1259 0.5878 0.0461 0.1256 0.5867 0.0493
S28 0.0009 0.8378 0.0461 0.0013 0.8368 0.0496
S29 0.1259 0.5878 0.1432 0.1268 0.5873 0.1463
S30 0.0009 0.8378 0.1432 0.0006 0.8377 0.1466
W31 0.3759 0.9211 0.0947 0.3760 0.9221 0.0983
W32 0.2509 0.6711 0.0947 0.2508 0.6714 0.0980
S33 0.3759 0.5878 0.0461 0.3764 0.5866 0.0493
S34 0.2509 0.8378 0.0461 0.2509 0.8380 0.0496
S35 0.3759 0.5878 0.1432 0.3750 0.5872 0.1463
S36 0.2509 0.8378 0.1432 0.2509 0.8382 0.1468
W37 0.6259 0.9211 0.0947 0.6260 0.9215 0.0978
W38 0.5009 0.6711 0.0947 0.5003 0.6711 0.0984
S39 0.6259 0.5878 0.0461 0.6261 0.5877 0.0498
S40 0.5009 0.8378 0.0461 0.5005 0.8367 0.0496
S41 0.6259 0.5878 0.1432 0.6250 0.5874 0.1472
S42 0.5009 0.8378 0.1432 0.5012 0.8375 0.1466
W43 0.8759 0.9211 0.0947 0.8757 0.9215 0.0978
W44 0.7509 0.6711 0.0947 0.7508 0.6708 0.0985
S45 0.8759 0.5878 0.0461 0.8759 0.5877 0.0497
S46 0.7509 0.8378 0.0461 0.7509 0.8359 0.0494
S47 0.8759 0.5878 0.1432 0.8768 0.5874 0.1472
S48 0.7509 0.8378 0.1432 0.7509 0.8369 0.1464
Bi49 0.2515 0.1083 0.2929 0.2515 0.1112 0.2870
Bi50 0.0849 0.2750 0.3702 0.0850 0.2779 0.3647
Cl51 0.0849 0.2778 0.2340 0.0829 0.2705 0.2437
Cl52 0.2515 0.1083 0.4120 0.2514 0.1094 0.4078
O53 0.2515 0.2750 0.3315 0.2517 0.2772 0.3267
O54 0.0849 0.1083 0.3315 0.0848 0.1099 0.3250
Bi55 0.5849 0.1083 0.2929 0.5847 0.1116 0.2863
Bi56 0.4182 0.2750 0.3702 0.4183 0.2780 0.3647
Cl57 0.4182 0.2778 0.2340 0.4202 0.2705 0.2437
Cl58 0.5849 0.1083 0.4120 0.5848 0.1096 0.4079
O59 0.5849 0.2750 0.3315 0.5848 0.2762 0.3265
O60 0.4182 0.1083 0.3315 0.4181 0.1099 0.3250
Bi61 0.9182 0.1083 0.2929 0.9183 0.1115 0.2863
Bi62 0.7515 0.2750 0.3702 0.7516 0.2776 0.3646
Cl63 0.7515 0.2778 0.2340 0.7515 0.2725 0.2432
Cl64 0.9182 0.1083 0.4120 0.9181 0.1096 0.4079
O65 0.9182 0.2750 0.3315 0.9183 0.2762 0.3265
O66 0.7515 0.1083 0.3315 0.7515 0.1100 0.3245
Bi67 0.2515 0.4416 0.2929 0.2516 0.4454 0.2859
Bi68 0.0849 0.6083 0.3702 0.0845 0.6099 0.3645
Cl69 0.0849 0.6111 0.2340 0.0857 0.6013 0.2439
Cl70 0.2515 0.4416 0.4120 0.2517 0.4441 0.4078
O71 0.2515 0.6083 0.3315 0.2516 0.6092 0.3265
O72 0.0849 0.4416 0.3315 0.0850 0.4432 0.3245
Bi73 0.5849 0.4416 0.2929 0.5851 0.4448 0.2857
Bi74 0.4182 0.6083 0.3702 0.4186 0.6100 0.3645
Cl75 0.4182 0.6111 0.2340 0.4172 0.6013 0.2438
Cl76 0.5849 0.4416 0.4120 0.5855 0.4427 0.4077
O77 0.5849 0.6083 0.3315 0.5849 0.6091 0.3267
O78 0.4182 0.4416 0.3315 0.4181 0.4433 0.3245
Bi79 0.9182 0.4416 0.2929 0.9182 0.4447 0.2858
Bi80 0.7515 0.6083 0.3702 0.7515 0.6098 0.3647
Cl81 0.7515 0.6111 0.2340 0.7516 0.6011 0.2439
Cl82 0.9182 0.4416 0.4120 0.9179 0.4426 0.4077
O83 0.9182 0.6083 0.3315 0.9182 0.6090 0.3267
O84 0.7515 0.4416 0.3315 0.7516 0.4432 0.3246
Bi85 0.2515 0.7750 0.2929 0.2513 0.7778 0.2857
Bi86 0.0849 0.9416 0.3702 0.0850 0.9427 0.3648
Cl87 0.0849 0.9445 0.2340 0.0849 0.9358 0.2436
Cl88 0.2515 0.7750 0.4120 0.2514 0.7771 0.4080
O89 0.2515 0.9416 0.3315 0.2516 0.9416 0.3266
O90 0.0849 0.7750 0.3315 0.0850 0.7762 0.3246
Bi91 0.5849 0.7750 0.2929 0.5848 0.7784 0.2863
Bi92 0.4182 0.9416 0.3702 0.4181 0.9427 0.3648
Cl93 0.4182 0.9445 0.2340 0.4179 0.9357 0.2436
Cl94 0.5849 0.7750 0.4120 0.5854 0.7777 0.4079
O95 0.5849 0.9416 0.3315 0.5847 0.9426 0.3266
O96 0.4182 0.7750 0.3315 0.4180 0.7763 0.3245
Bi97 0.9182 0.7750 0.2929 0.9182 0.7782 0.2863
Bi98 0.7515 0.9416 0.3702 0.7515 0.9435 0.3647
Cl99 0.7515 0.9445 0.2340 0.7515 0.9320 0.2439
Cl100 0.9182 0.7750 0.4120 0.9178 0.7777 0.4079
O101 0.9182 0.9416 0.3315 0.9184 0.9426 0.3265
O102 0.7515 0.7750 0.3315 0.7516 0.7762 0.3249
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
W1 0.0062 -0.0138 -0.0141 0.0763 -0.1570 -0.4592 maximum gradient = 0.4913
W2 0.0075 -0.0075 0.0065 0.0919 -0.0852 0.2126
S3 0.0029 -0.0048 0.0040 0.0359 -0.0545 0.1300
S4 -0.0002 0.0069 0.0068 -0.0028 0.0788 0.2221
S5 -0.0006 0.0047 -0.0045 -0.0069 0.0539 -0.1471
S6 -0.0060 0.0063 -0.0067 -0.0738 0.0718 -0.2163
W7 0.0066 -0.0112 -0.0127 0.0813 -0.1271 -0.4136
W8 -0.0016 -0.0086 0.0094 -0.0192 -0.0973 0.3044
S9 -0.0016 -0.0027 0.0033 -0.0192 -0.0313 0.1064
S10 -0.0032 0.0145 0.0086 -0.0393 0.1644 0.2804
S11 0.0002 0.0026 -0.0042 0.0025 0.0293 -0.1350
S12 -0.0027 0.0083 -0.0044 -0.0329 0.0941 -0.1424
W13 -0.0039 -0.0043 0.0087 -0.0480 -0.0490 0.2830
W14 -0.0074 -0.0083 0.0051 -0.0909 -0.0948 0.1659
S15 0.0058 0.0040 0.0041 0.0711 0.0454 0.1345
S16 -0.0037 0.0059 0.0059 -0.0453 0.0668 0.1908
S17 -0.0062 0.0031 -0.0010 -0.0764 0.0353 -0.0335
S18 0.0049 0.0085 -0.0082 0.0598 0.0970 -0.2661
W19 0.0064 -0.0063 0.0026 0.0778 -0.0720 0.0843
W20 0.0022 -0.0115 -0.0126 0.0272 -0.1302 -0.4097
S21 -0.0080 0.0036 0.0039 -0.0976 0.0414 0.1261
S22 0.0016 -0.0057 0.0050 0.0195 -0.0648 0.1617
S23 0.0061 0.0039 -0.0017 0.0750 0.0441 -0.0553
S24 -0.0035 0.0102 -0.0060 -0.0428 0.1160 -0.1941
W25 0.0014 0.0115 -0.0055 0.0169 0.1309 -0.1786
W26 -0.0070 0.0234 -0.0057 -0.0862 0.2667 -0.1852
S27 0.0029 -0.0059 0.0082 0.0356 -0.0675 0.2665
S28 0.0004 -0.0053 0.0050 0.0048 -0.0599 0.1628
S29 -0.0016 -0.0062 0.0002 -0.0201 -0.0702 0.0079
S30 -0.0045 -0.0140 -0.0027 -0.0556 -0.1597 -0.0884
W31 -0.0016 0.0100 -0.0037 -0.0201 0.1133 -0.1193
W32 0.0046 0.0276 -0.0095 0.0563 0.3136 -0.3078
S33 -0.0077 -0.0051 0.0086 -0.0947 -0.0577 0.2782
S34 -0.0006 -0.0089 0.0069 -0.0078 -0.1010 0.2227
S35 -0.0020 -0.0066 -0.0004 -0.0242 -0.0752 -0.0117
S36 -0.0001 -0.0180 -0.0019 -0.0012 -0.2047 -0.0618
W37 0.0010 0.0073 0.0036 0.0124 0.0825 0.1173
W38 0.0121 0.0243 -0.0070 0.1475 0.2759 -0.2284
S39 -0.0061 -0.0035 0.0018 -0.0740 -0.0396 0.0581
S40 -0.0006 -0.0063 0.0048 -0.0079 -0.0722 0.1550
S41 0.0024 -0.0126 -0.0069 0.0295 -0.1428 -0.2252
S42 0.0026 -0.0121 -0.0025 0.0316 -0.1381 -0.0808
W43 0.0033 0.0074 0.0040 0.0401 0.0844 0.1302
W44 0.0034 0.0258 0.0008 0.0415 0.2937 0.0246
S45 0.0019 -0.0046 0.0029 0.0238 -0.0527 0.0932
S46 -0.0013 -0.0043 0.0046 -0.0157 -0.0492 0.1482
S47 -0.0033 -0.0094 -0.0067 -0.0409 -0.1074 -0.2184
S48 -0.0012 -0.0113 -0.0047 -0.0150 -0.1280 -0.1534
Bi49 0.0005 0.0002 0.0017 0.0060 0.0018 0.0544
Bi50 -0.0009 -0.0048 0.0004 -0.0116 -0.0543 0.0138
Cl51 0.0057 0.0007 0.0040 0.0693 0.0083 0.1285
Cl52 0.0001 -0.0003 -0.0033 0.0018 -0.0029 -0.1087
O53 -0.0007 -0.0066 -0.0014 -0.0087 -0.0755 -0.0456
O54 0.0013 -0.0029 -0.0055 0.0163 -0.0334 -0.1778
Bi55 -0.0000 0.0003 0.0040 -0.0004 0.0037 0.1299
Bi56 0.0006 -0.0051 0.0003 0.0070 -0.0582 0.0081
Cl57 -0.0056 0.0005 0.0041 -0.0684 0.0060 0.1334
Cl58 0.0003 -0.0008 -0.0037 0.0032 -0.0096 -0.1213
O59 -0.0002 -0.0003 -0.0016 -0.0025 -0.0036 -0.0531
O60 -0.0004 -0.0027 -0.0055 -0.0049 -0.0307 -0.1771
Bi61 -0.0001 0.0001 0.0039 -0.0015 0.0006 0.1273
Bi62 0.0002 -0.0063 0.0004 0.0026 -0.0718 0.0118
Cl63 -0.0001 -0.0071 0.0083 -0.0007 -0.0809 0.2692
Cl64 0.0001 -0.0009 -0.0037 0.0015 -0.0103 -0.1213
O65 -0.0001 -0.0001 -0.0015 -0.0010 -0.0007 -0.0492
O66 -0.0001 -0.0028 -0.0042 -0.0012 -0.0321 -0.1358
Bi67 0.0004 -0.0077 0.0055 0.0044 -0.0875 0.1788
Bi68 0.0022 0.0001 0.0000 0.0271 0.0013 0.0016
Cl69 -0.0060 0.0123 0.0065 -0.0732 0.1402 0.2128
Cl70 -0.0001 -0.0025 -0.0025 -0.0009 -0.0286 -0.0817
O71 -0.0002 0.0021 -0.0017 -0.0028 0.0244 -0.0563
O72 -0.0013 -0.0015 -0.0033 -0.0159 -0.0173 -0.1070
Bi73 0.0000 -0.0042 0.0059 0.0003 -0.0475 0.1921
Bi74 -0.0025 -0.0004 -0.0002 -0.0300 -0.0041 -0.0054
Cl75 0.0065 0.0122 0.0067 0.0794 0.1392 0.2187
Cl76 -0.0011 -0.0002 -0.0025 -0.0140 -0.0026 -0.0827
O77 0.0002 0.0016 -0.0018 0.0023 0.0184 -0.0573
O78 0.0016 -0.0009 -0.0031 0.0197 -0.0105 -0.1009
Bi79 -0.0005 -0.0040 0.0059 -0.0063 -0.0451 0.1914
Bi80 0.0003 -0.0000 0.0000 0.0039 -0.0003 0.0015
Cl81 -0.0002 0.0111 0.0027 -0.0021 0.1265 0.0866
Cl82 0.0008 -0.0001 -0.0024 0.0094 -0.0007 -0.0795
O83 -0.0003 0.0017 -0.0018 -0.0032 0.0193 -0.0592
O84 -0.0003 -0.0026 -0.0039 -0.0040 -0.0292 -0.1283
Bi85 0.0007 -0.0010 0.0065 0.0088 -0.0116 0.2115
Bi86 -0.0006 0.0018 0.0016 -0.0078 0.0210 0.0523
Cl87 0.0021 0.0082 0.0033 0.0252 0.0938 0.1081
Cl88 0.0002 -0.0019 -0.0035 0.0028 -0.0213 -0.1139
O89 -0.0008 0.0059 -0.0019 -0.0095 0.0671 -0.0617
O90 -0.0005 -0.0032 -0.0040 -0.0059 -0.0359 -0.1307
Bi91 0.0005 -0.0051 0.0036 0.0059 -0.0578 0.1165
Bi92 0.0004 0.0021 0.0017 0.0044 0.0239 0.0545
Cl93 -0.0016 0.0085 0.0035 -0.0201 0.0964 0.1133
Cl94 -0.0009 -0.0031 -0.0032 -0.0112 -0.0354 -0.1043
O95 -0.0005 0.0003 -0.0015 -0.0058 0.0038 -0.0473
O96 0.0009 -0.0037 -0.0039 0.0115 -0.0424 -0.1254
Bi97 -0.0007 -0.0048 0.0036 -0.0080 -0.0542 0.1182
Bi98 0.0004 0.0024 0.0016 0.0048 0.0273 0.0523
Cl99 -0.0001 0.0197 0.0033 -0.0010 0.2245 0.1073
Cl100 0.0008 -0.0030 -0.0032 0.0096 -0.0344 -0.1048
O101 0.0002 0.0005 -0.0012 0.0025 0.0051 -0.0387
O102 -0.0006 -0.0028 -0.0047 -0.0071 -0.0322 -0.1543
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
W1 2.184 6.082 2.956 11.222
W2 2.185 6.084 2.957 11.226
S3 1.184 2.031 0.055 3.270
S4 1.184 2.030 0.055 3.269
S5 1.185 2.031 0.056 3.272
S6 1.186 2.032 0.056 3.273
W7 2.184 6.083 2.956 11.223
W8 2.186 6.084 2.958 11.228
S9 1.184 2.032 0.056 3.271
S10 1.184 2.029 0.055 3.268
S11 1.185 2.031 0.056 3.272
S12 1.183 2.033 0.055 3.271
W13 2.185 6.084 2.958 11.227
W14 2.185 6.084 2.958 11.227
S15 1.184 2.031 0.055 3.271
S16 1.184 2.030 0.055 3.270
S17 1.183 2.034 0.056 3.273
S18 1.186 2.030 0.056 3.272
W19 2.185 6.084 2.958 11.227
W20 2.185 6.083 2.957 11.226
S21 1.184 2.031 0.056 3.271
S22 1.184 2.031 0.055 3.270
S23 1.183 2.034 0.055 3.272
S24 1.188 2.033 0.058 3.279
W25 2.186 6.084 2.959 11.228
W26 2.185 6.084 2.961 11.230
S27 1.185 2.028 0.055 3.268
S28 1.184 2.031 0.055 3.270
S29 1.187 2.039 0.060 3.286
S30 1.185 2.033 0.056 3.274
W31 2.186 6.084 2.959 11.229
W32 2.185 6.084 2.961 11.230
S33 1.185 2.028 0.054 3.267
S34 1.184 2.030 0.055 3.269
S35 1.187 2.039 0.060 3.286
S36 1.183 2.034 0.055 3.272
W37 2.186 6.084 2.960 11.229
W38 2.185 6.084 2.961 11.231
S39 1.184 2.034 0.057 3.275
S40 1.184 2.031 0.055 3.270
S41 1.185 2.031 0.055 3.271
S42 1.185 2.034 0.056 3.275
W43 2.186 6.084 2.960 11.229
W44 2.185 6.084 2.960 11.228
S45 1.184 2.033 0.057 3.274
S46 1.184 2.031 0.055 3.270
S47 1.185 2.031 0.055 3.272
S48 1.187 2.032 0.057 3.276
Bi49 1.541 0.805 9.939 12.284
Bi50 1.543 0.799 9.940 12.282
Cl51 1.331 2.812 0.005 4.148
Cl52 1.329 2.812 0.005 4.145
O53 1.273 2.786 0.003 4.062
O54 1.273 2.787 0.003 4.062
Bi55 1.541 0.802 9.938 12.281
Bi56 1.543 0.799 9.940 12.282
Cl57 1.331 2.812 0.005 4.148
Cl58 1.329 2.811 0.005 4.145
O59 1.273 2.786 0.003 4.062
O60 1.273 2.787 0.003 4.062
Bi61 1.541 0.802 9.938 12.282
Bi62 1.543 0.799 9.940 12.283
Cl63 1.331 2.812 0.005 4.148
Cl64 1.329 2.811 0.005 4.145
O65 1.273 2.786 0.003 4.062
O66 1.273 2.787 0.003 4.062
Bi67 1.543 0.802 9.939 12.284
Bi68 1.542 0.802 9.940 12.284
Cl69 1.331 2.814 0.006 4.151
Cl70 1.329 2.812 0.005 4.145
O71 1.273 2.786 0.003 4.062
O72 1.273 2.788 0.003 4.064
Bi73 1.544 0.797 9.938 12.279
Bi74 1.542 0.802 9.940 12.284
Cl75 1.331 2.814 0.006 4.151
Cl76 1.329 2.812 0.005 4.146
O77 1.273 2.786 0.003 4.062
O78 1.273 2.788 0.003 4.063
Bi79 1.544 0.797 9.938 12.280
Bi80 1.542 0.801 9.941 12.284
Cl81 1.331 2.813 0.006 4.150
Cl82 1.329 2.812 0.005 4.146
O83 1.273 2.786 0.003 4.062
O84 1.273 2.788 0.003 4.063
Bi85 1.543 0.798 9.938 12.279
Bi86 1.544 0.797 9.940 12.281
Cl87 1.330 2.812 0.005 4.148
Cl88 1.329 2.811 0.005 4.145
O89 1.273 2.787 0.003 4.063
O90 1.273 2.788 0.003 4.063
Bi91 1.542 0.803 9.939 12.284
Bi92 1.544 0.797 9.940 12.281
Cl93 1.330 2.812 0.005 4.148
Cl94 1.329 2.812 0.005 4.145
O95 1.273 2.787 0.003 4.063
O96 1.273 2.787 0.003 4.063
Bi97 1.542 0.804 9.939 12.285
Bi98 1.544 0.796 9.940 12.280
Cl99 1.331 2.813 0.005 4.150
Cl100 1.329 2.812 0.005 4.145
O101 1.273 2.787 0.003 4.063
O102 1.273 2.788 0.003 4.063
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 0.791 eV.
The valence band (#460) maximum is located near (0.33 0.00 0.00), at -0.347 eV with respect to the Fermi level.
The conduction band (#461) minimum is located near (0.00 0.00 0.00), at 0.444 eV with respect to the Fermi level.
The center of the gap is located at 0.048368 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 Thu 20 February 2025 at 06:40:00 SAST after 163051 s (45:17:31)
Entire job completed on Thu 20 February 2025 at 06:40:16 SAST after 163068 s (45:17:48)
and running 2 tasks.