./Job.out output for 594: Bi2WO6_1_sp
Status:
finished
[Fri Sep 27 11:50:14 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. Single point calculation
2. Density of states
3. Band structure (this may require several tasks)
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 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 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.380 x 0.379 x 0.376 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
(Pseudo, difference,
spin) charge density is TRUE
Use wave functions from job
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 5.516165
b 5.520659
c 16.689094
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 508.230721 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Bi0 0.0242 0.0157 0.0764
Bi1 0.9758 0.5157 0.9236
Bi2 0.4758 0.5157 0.0764
Bi3 0.5242 0.0157 0.9236
Bi4 0.9755 0.0292 0.4235
Bi5 0.0245 0.5292 0.5765
Bi6 0.5245 0.5292 0.4235
Bi7 0.4755 0.0292 0.5765
W8 0.4957 0.9918 0.2498
W9 0.5043 0.4918 0.7502
W10 0.0043 0.4918 0.2498
W11 0.9957 0.9918 0.7502
O12 0.9182 0.4254 0.3569
O13 0.0818 0.9254 0.6431
O14 0.5818 0.9254 0.3569
O15 0.4182 0.4254 0.6431
O16 0.2729 0.6724 0.2708
O17 0.7271 0.1724 0.7292
O18 0.2271 0.1724 0.2708
O19 0.7729 0.6724 0.7292
O20 0.7883 0.7313 0.2291
O21 0.2117 0.2313 0.7709
O22 0.7117 0.2313 0.2291
O23 0.2883 0.7313 0.7709
O24 0.9242 0.9109 0.8576
O25 0.0758 0.4109 0.1424
O26 0.5758 0.4109 0.8576
O27 0.4242 0.9109 0.1424
O28 0.7410 0.7390 0.0021
O29 0.2590 0.2390 0.9979
O30 0.7590 0.2390 0.0021
O31 0.2410 0.7390 0.9979
O32 0.7592 0.7529 0.5020
O33 0.2408 0.2529 0.4980
O34 0.7408 0.2529 0.5020
O35 0.2592 0.7529 0.4980
Using version 4.0 GGA-PBE / PAW potentials:
Bi d PAW_PBE Bi_d 06Sep2000
W sv PAW_PBE W_sv 04Sep2015
O PAW_PBE O 08Apr2002
There are 4 symmetry-unique k-points
The plane wave cutoff is 520.00 eV
VASP energy: -271.679095 eV for W4Bi8O24 cell
Non-dispersive: -263.382115 eV
Van der Waals: -8.296980 eV
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)4
----------------- -----------------
VASP Energy -67.919774 -271.679095 eV
= -6553.260 -26213.041 kJ/mol
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: -930.000 MPa
= -9.300 kbar
XX YY ZZ YZ XZ XY
Stress: 0.881 0.816 1.092 -0.000 -0.000 -0.000 GPa
= 8.815 8.163 10.916 -0.000 -0.000 -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.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Bi0 -0.0075 0.0038 0.0030 -0.0412 0.0211 0.0502
Bi1 0.0075 0.0038 -0.0030 0.0412 0.0211 -0.0502
Bi2 0.0075 0.0038 0.0030 0.0412 0.0211 0.0502
Bi3 -0.0075 0.0038 -0.0030 -0.0412 0.0211 -0.0502
Bi4 0.0064 0.0040 -0.0019 0.0355 0.0218 -0.0322
Bi5 -0.0064 0.0040 0.0019 -0.0355 0.0218 0.0322
Bi6 -0.0064 0.0040 -0.0019 -0.0355 0.0218 -0.0322
Bi7 0.0064 0.0040 0.0019 0.0355 0.0218 0.0322
W8 0.0019 -0.0131 0.0000 0.0105 -0.0720 0.0002
W9 -0.0019 -0.0131 -0.0000 -0.0105 -0.0720 -0.0002
W10 -0.0019 -0.0131 0.0000 -0.0105 -0.0720 0.0002
W11 0.0019 -0.0131 -0.0000 0.0105 -0.0720 -0.0002
O12 0.0051 0.0094 -0.0035 0.0281 0.0520 -0.0583 maximum gradient = 0.0830
O13 -0.0051 0.0094 0.0035 -0.0281 0.0520 0.0583
O14 -0.0051 0.0094 -0.0035 -0.0281 0.0520 -0.0583
O15 0.0051 0.0094 0.0035 0.0281 0.0520 0.0583
O16 0.0029 0.0021 0.0003 0.0162 0.0114 0.0048
O17 -0.0029 0.0021 -0.0003 -0.0162 0.0114 -0.0048
O18 -0.0029 0.0021 0.0003 -0.0162 0.0114 0.0048
O19 0.0029 0.0021 -0.0003 0.0162 0.0114 -0.0048
O20 -0.0025 0.0013 -0.0013 -0.0140 0.0074 -0.0211
O21 0.0025 0.0013 0.0013 0.0140 0.0074 0.0211
O22 0.0025 0.0013 -0.0013 0.0140 0.0074 -0.0211
O23 -0.0025 0.0013 0.0013 -0.0140 0.0074 0.0211
O24 0.0032 0.0087 -0.0035 0.0174 0.0480 -0.0585
O25 -0.0032 0.0087 0.0035 -0.0174 0.0480 0.0585
O26 -0.0032 0.0087 -0.0035 -0.0174 0.0480 -0.0585
O27 0.0032 0.0087 0.0035 0.0174 0.0480 0.0585
O28 0.0011 -0.0083 -0.0022 0.0061 -0.0457 -0.0367
O29 -0.0011 -0.0083 0.0022 -0.0061 -0.0457 0.0367
O30 -0.0011 -0.0083 -0.0022 -0.0061 -0.0457 -0.0367
O31 0.0011 -0.0083 0.0022 0.0061 -0.0457 0.0367
O32 -0.0019 -0.0080 -0.0020 -0.0104 -0.0441 -0.0341
O33 0.0019 -0.0080 0.0020 0.0104 -0.0441 0.0341
O34 0.0019 -0.0080 -0.0020 0.0104 -0.0441 -0.0341
O35 -0.0019 -0.0080 0.0020 -0.0104 -0.0441 0.0341
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi0 1.535 0.828 9.958 12.322
Bi1 1.535 0.828 9.958 12.321
Bi2 1.535 0.828 9.958 12.321
Bi3 1.535 0.828 9.958 12.322
Bi4 1.537 0.827 9.959 12.323
Bi5 1.536 0.828 9.959 12.323
Bi6 1.536 0.828 9.959 12.323
Bi7 1.537 0.827 9.959 12.323
W8 2.253 6.214 2.667 11.134
W9 2.253 6.214 2.666 11.133
W10 2.253 6.214 2.666 11.133
W11 2.253 6.214 2.667 11.134
O12 1.270 2.816 0.005 4.091
O13 1.270 2.819 0.005 4.094
O14 1.270 2.819 0.005 4.094
O15 1.270 2.816 0.005 4.091
O16 1.266 2.837 0.006 4.110
O17 1.262 2.860 0.006 4.128
O18 1.262 2.860 0.006 4.128
O19 1.266 2.837 0.006 4.110
O20 1.263 2.855 0.006 4.124
O21 1.266 2.835 0.006 4.107
O22 1.266 2.835 0.006 4.107
O23 1.263 2.855 0.006 4.124
O24 1.270 2.816 0.005 4.090
O25 1.270 2.818 0.005 4.092
O26 1.270 2.818 0.005 4.092
O27 1.270 2.816 0.005 4.090
O28 1.272 2.802 0.003 4.077
O29 1.272 2.801 0.003 4.076
O30 1.272 2.801 0.003 4.076
O31 1.272 2.802 0.003 4.077
O32 1.272 2.802 0.003 4.076
O33 1.272 2.802 0.003 4.076
O34 1.272 2.802 0.003 4.076
O35 1.272 2.802 0.003 4.076
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 2.043 eV.
The valence band (spin 2, #160) maximum is located near (0.00 0.00 0.00), at -0.284 eV with respect to the Fermi level.
The conduction band (spin 1, #161) minimum is located near (0.00 0.00 0.00), at 1.759 eV with respect to the Fermi level.
The center of the gap is located at 0.737612 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
DENSITY OF STATES
=================
The requested k-spacing is 0.25 per Angstrom, which leads to a 5x5x3 mesh for the density of states.
This corresponds to actual k-spacings of 0.228 x 0.228 x 0.125 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.
Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges.
The number of energy grid points for sampling the density of states is set to 3000
Restarting from 594:Stage_1/CHGCAR
=========================================================
=========================================================
!!!! ERROR !!!!
=========================================================
Error with the density of states:
can't read "Data(max,2,211)": no such element in array
=========================================================
=========================================================
BAND STRUCTURE
==============
The band structure contains 38 k-points.
These points will be calculated 40 at a time resulting in 1 tasks.
Restarting from 594:Stage_1/CHGCAR
Job completed on Fri 27 September 2024 at 16:48:15 SAST after 17869 s (4:57:49)
Entire job completed on Fri 27 September 2024 at 16:48:15 SAST after 17869 s (4:57:49)
and running 3 tasks.