./Job.out output for 592: Bi2WO6_1_opt
Status:
finished
[Thu Sep 26 22:01:01 SAST 2024] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 5.4 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+D3 approach of S. Grimme with zero-damping).
This is a spin-polarized magnetic calculation using 'accurate' precision
and a user-defined planewave cutoff energy of 520.000 eV.
The electronic iterations convergence is 1.00E-05 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 5x5x3 mesh.
This corresponds to actual k-spacings of 0.230 x 0.230 x 0.126 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
Initial charge density is from initial wave functions
Initial wave functions is read in from previous run
Use wave functions from job
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Bi PAW_PBE Bi 08Apr2002
W PAW_PBE W 08Apr2002
O PAW_PBE O 08Apr2002
There are 18 symmetry-unique k-points
The plane wave cutoff is 520.00 eV
VASP energy: -269.357788 eV for W4Bi8O24 cell
Non-dispersive: -263.221578 eV
Van der Waals: -6.136210 eV
Initial VASP energy: -269.222680 eV for W4Bi8O24 cell
Relaxation energy: -0.135108 eV gained after 25 optimization steps.
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)4
----------------- -----------------
VASP Energy -67.339447 -269.357788 eV
= -6497.267 -25989.069 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 5.468151 0.048014 5.516165 0.9
b 5.474994 0.045665 5.520659 0.8
c 16.573484 0.115610 16.689094 0.7
alpha 90.000000 0.000000 90.000000 0.0
beta 90.000000 0.000000 90.000000 0.0
gamma 90.000000 0.000000 90.000000 0.0
Volume 496.178477 12.052244 508.230721 2.4
Density: 9.120 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: 26.000 MPa
= 260.000 bar
XX YY ZZ YZ XZ XY
Stress: 13.541 -27.353 -65.610 -0.000 -0.000 -0.000 MPa
= 135.410 -273.530 -656.100 -0.000 -0.000 -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
----- -------- -------- -------- -------- -------- --------
Bi0 0.0225 0.0149 0.0767 0.0242 0.0157 0.0764
Bi1 0.9775 0.5149 0.9233 0.9758 0.5157 0.9236
Bi2 0.4775 0.5149 0.0767 0.4758 0.5157 0.0764
Bi3 0.5225 0.0149 0.9233 0.5242 0.0157 0.9236
Bi4 0.9770 0.0284 0.4232 0.9755 0.0292 0.4235
Bi5 0.0230 0.5284 0.5768 0.0245 0.5292 0.5765
Bi6 0.5230 0.5284 0.4232 0.5245 0.5292 0.4235
Bi7 0.4770 0.0284 0.5768 0.4755 0.0292 0.5765
W8 0.4959 0.9914 0.2496 0.4957 0.9918 0.2498
W9 0.5041 0.4914 0.7504 0.5043 0.4918 0.7502
W10 0.0041 0.4914 0.2496 0.0043 0.4918 0.2498
W11 0.9959 0.9914 0.7504 0.9957 0.9918 0.7502
O12 0.9212 0.4281 0.3575 0.9182 0.4254 0.3569
O13 0.0788 0.9281 0.6425 0.0818 0.9254 0.6431
O14 0.5788 0.9281 0.3575 0.5818 0.9254 0.3569
O15 0.4212 0.4281 0.6425 0.4182 0.4254 0.6431
O16 0.2740 0.6740 0.2697 0.2729 0.6724 0.2708
O17 0.7260 0.1740 0.7303 0.7271 0.1724 0.7292
O18 0.2260 0.1740 0.2697 0.2271 0.1724 0.2708
O19 0.7740 0.6740 0.7303 0.7729 0.6724 0.7292
O20 0.7854 0.7311 0.2295 0.7883 0.7313 0.2291
O21 0.2146 0.2311 0.7705 0.2117 0.2313 0.7709
O22 0.7146 0.2311 0.2295 0.7117 0.2313 0.2291
O23 0.2854 0.7311 0.7705 0.2883 0.7313 0.7709
O24 0.9261 0.9145 0.8584 0.9242 0.9109 0.8576
O25 0.0739 0.4145 0.1416 0.0758 0.4109 0.1424
O26 0.5739 0.4145 0.8584 0.5758 0.4109 0.8576
O27 0.4261 0.9145 0.1416 0.4242 0.9109 0.1424
O28 0.7384 0.7363 0.0006 0.7410 0.7390 0.0021
O29 0.2616 0.2363 0.9994 0.2590 0.2390 0.9979
O30 0.7616 0.2363 0.0006 0.7590 0.2390 0.0021
O31 0.2384 0.7363 0.9994 0.2410 0.7390 0.9979
O32 0.7617 0.7500 0.5006 0.7592 0.7529 0.5020
O33 0.2383 0.2500 0.4994 0.2408 0.2529 0.4980
O34 0.7383 0.2500 0.5006 0.7408 0.2529 0.5020
O35 0.2617 0.7500 0.4994 0.2592 0.7529 0.4980
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Bi0 -0.0002 -0.0004 0.0009 -0.0009 -0.0021 0.0154
Bi1 0.0002 -0.0004 -0.0009 0.0009 -0.0021 -0.0154
Bi2 0.0002 -0.0004 0.0009 0.0009 -0.0021 0.0154
Bi3 -0.0002 -0.0004 -0.0009 -0.0009 -0.0021 -0.0154
Bi4 0.0002 0.0002 -0.0009 0.0011 0.0012 -0.0156 maximum gradient = 0.0157
Bi5 -0.0002 0.0002 0.0009 -0.0011 0.0012 0.0156
Bi6 -0.0002 0.0002 -0.0009 -0.0011 0.0012 -0.0156
Bi7 0.0002 0.0002 0.0009 0.0011 0.0012 0.0156
W8 -0.0005 0.0012 0.0000 -0.0029 0.0068 0.0007
W9 0.0005 0.0012 -0.0000 0.0029 0.0068 -0.0007
W10 0.0005 0.0012 0.0000 0.0029 0.0068 0.0007
W11 -0.0005 0.0012 -0.0000 -0.0029 0.0068 -0.0007
O12 -0.0000 0.0007 -0.0005 -0.0001 0.0037 -0.0088
O13 0.0000 0.0007 0.0005 0.0001 0.0037 0.0088
O14 0.0000 0.0007 -0.0005 0.0001 0.0037 -0.0088
O15 -0.0000 0.0007 0.0005 -0.0001 0.0037 0.0088
O16 0.0006 -0.0005 0.0004 0.0033 -0.0026 0.0067
O17 -0.0006 -0.0005 -0.0004 -0.0033 -0.0026 -0.0067
O18 -0.0006 -0.0005 0.0004 -0.0033 -0.0026 0.0067
O19 0.0006 -0.0005 -0.0004 0.0033 -0.0026 -0.0067
O20 -0.0001 -0.0017 -0.0003 -0.0007 -0.0091 -0.0054
O21 0.0001 -0.0017 0.0003 0.0007 -0.0091 0.0054
O22 0.0001 -0.0017 -0.0003 0.0007 -0.0091 -0.0054
O23 -0.0001 -0.0017 0.0003 -0.0007 -0.0091 0.0054
O24 -0.0008 -0.0002 -0.0006 -0.0043 -0.0012 -0.0095
O25 0.0008 -0.0002 0.0006 0.0043 -0.0012 0.0095
O26 0.0008 -0.0002 -0.0006 0.0043 -0.0012 -0.0095
O27 -0.0008 -0.0002 0.0006 -0.0043 -0.0012 0.0095
O28 -0.0003 0.0003 -0.0004 -0.0016 0.0014 -0.0073
O29 0.0003 0.0003 0.0004 0.0016 0.0014 0.0073
O30 0.0003 0.0003 -0.0004 0.0016 0.0014 -0.0073
O31 -0.0003 0.0003 0.0004 -0.0016 0.0014 0.0073
O32 -0.0004 0.0003 -0.0002 -0.0021 0.0019 -0.0038
O33 0.0004 0.0003 0.0002 0.0021 0.0019 0.0038
O34 0.0004 0.0003 -0.0002 0.0021 0.0019 -0.0038
O35 -0.0004 0.0003 0.0002 -0.0021 0.0019 0.0038
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi0 1.533 0.832 0.138 2.503
Bi1 1.533 0.831 0.138 2.502
Bi2 1.533 0.831 0.138 2.502
Bi3 1.533 0.832 0.138 2.503
Bi4 1.534 0.830 0.138 2.503
Bi5 1.533 0.832 0.138 2.503
Bi6 1.533 0.832 0.138 2.503
Bi7 1.534 0.830 0.138 2.503
W8 0.315 0.390 2.715 3.420
W9 0.315 0.389 2.714 3.419
W10 0.315 0.389 2.714 3.419
W11 0.315 0.390 2.715 3.420
O12 1.270 2.812 0.004 4.087
O13 1.271 2.814 0.004 4.089
O14 1.271 2.814 0.004 4.089
O15 1.270 2.812 0.004 4.087
O16 1.266 2.830 0.005 4.101
O17 1.262 2.855 0.005 4.122
O18 1.262 2.855 0.005 4.122
O19 1.266 2.830 0.005 4.101
O20 1.263 2.850 0.005 4.118
O21 1.267 2.826 0.005 4.098
O22 1.267 2.826 0.005 4.098
O23 1.263 2.850 0.005 4.118
O24 1.270 2.811 0.004 4.086
O25 1.270 2.813 0.004 4.088
O26 1.270 2.813 0.004 4.088
O27 1.270 2.811 0.004 4.086
O28 1.273 2.799 0.002 4.074
O29 1.273 2.798 0.002 4.074
O30 1.273 2.798 0.002 4.074
O31 1.273 2.799 0.002 4.074
O32 1.273 2.798 0.002 4.074
O33 1.273 2.799 0.002 4.074
O34 1.273 2.799 0.002 4.074
O35 1.273 2.798 0.002 4.074
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Bi0 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
Bi3 0.000 0.000 0.000 0.000
Bi4 -0.000 0.000 0.000 -0.000
Bi5 -0.000 0.000 -0.000 -0.000
Bi6 -0.000 0.000 0.000 -0.000
Bi7 -0.000 -0.000 -0.000 -0.000
W8 -0.000 -0.000 0.000 0.000
W9 -0.000 -0.000 0.000 0.000
W10 -0.000 -0.000 0.000 0.000
W11 -0.000 -0.000 0.000 0.000
O12 -0.000 0.000 -0.000 -0.000
O13 -0.000 0.000 -0.000 -0.000
O14 -0.000 -0.000 0.000 -0.000
O15 -0.000 -0.000 -0.000 -0.000
O16 -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
O19 -0.000 -0.000 -0.000 -0.000
O20 0.000 -0.000 -0.000 0.000
O21 0.000 -0.000 -0.000 -0.000
O22 -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
O25 -0.000 0.000 -0.000 -0.000
O26 -0.000 -0.000 -0.000 -0.000
O27 -0.000 0.000 -0.000 -0.000
O28 -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
O31 -0.000 0.000 -0.000 -0.000
O32 -0.000 -0.000 -0.000 -0.000
O33 -0.000 -0.000 0.000 -0.000
O34 -0.000 -0.000 0.000 -0.000
O35 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 1.981 eV.
The valence band (spin 1, #104) maximum is located near (0.00 0.00 0.00), at -0.226 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.00 0.00 0.00), at 1.755 eV with respect to the Fermi level.
The center of the gap is located at 0.764655 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Job completed on Fri 27 September 2024 at 00:21:17 SAST after 8404 s (2:20:04)
Entire job completed on Fri 27 September 2024 at 00:21:17 SAST after 8404 s (2:20:04)
and running 1 tasks.