./Job.out output for 1004: Bi2WO6_1_001_HSE06
Status:
terminated
[Sun Apr 06 19:41:03 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. Initial density functional single point calculation
wave functions temporarily saved for the next step
charge density temporarily saved for later property calculations
2. Hybrid functional single point calculation
3. Initial Density of states with density functional
wave functions temporarily saved for the next step
4. Density of states with Hybrid functional
5. Initial band structure with density functional (this may require several tasks)
wave functions temporarily saved for the next step
6. Band structure with Hybrid functional (this may require several tasks)
Initial density functional calculation to start non-local exchange calculation
==============================================================================
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-08 eV using the Preconditioned conjugate gradient algorithm
and reciprocal space projection operators.
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.194 x 0.195 x 0.261 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
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
Initial charge density is read in from previous run
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Number of bands is 480
Use charge density from job 980Stage_1/
Charge density prefix is Stage_1/
Use wave functions from job 980Stage_1/
Wave function prefix is Stage_1/
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 10.797200
b 10.745000
c 24.061400
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 2791.505313 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Bi1 0.5111 0.2250 0.2915
Bi2 0.2389 0.4749 0.2915
Bi3 0.9886 0.3238 0.0424
Bi4 0.2614 0.0737 0.0424
W5 0.2640 0.2692 0.1680
W6 0.4860 0.0192 0.1680
O7 0.0881 0.4818 0.1117
O8 0.1619 0.2318 0.1117
O9 0.3516 0.0803 0.1283
O10 0.3984 0.3303 0.1283
O11 0.0567 0.1505 0.2048
O12 0.1934 0.4005 0.2048
O13 0.4448 0.4176 0.2255
O14 0.3052 0.1676 0.2255
O15 0.0652 0.0446 0.3159
O16 0.1848 0.2946 0.3159
O17 0.3104 0.3915 0.0203
O18 0.4396 0.1415 0.0203
Bi19 0.0111 0.2249 0.2915
Bi20 0.7389 0.4749 0.2915
Bi21 0.4886 0.3237 0.0424
Bi22 0.7614 0.0738 0.0424
W23 0.7642 0.2691 0.1680
W24 0.9858 0.0192 0.1680
O25 0.5881 0.4817 0.1117
O26 0.6619 0.2317 0.1117
O27 0.8516 0.0804 0.1283
O28 0.8984 0.3304 0.1283
O29 0.5567 0.1505 0.2048
O30 0.6934 0.4005 0.2048
O31 0.9448 0.4176 0.2255
O32 0.8053 0.1676 0.2254
O33 0.5653 0.0446 0.3159
O34 0.6848 0.2947 0.3159
O35 0.8105 0.3914 0.0203
O36 0.9395 0.1415 0.0203
Bi37 0.5111 0.7250 0.2915
Bi38 0.2389 0.9749 0.2915
Bi39 0.9886 0.8238 0.0424
Bi40 0.2614 0.5737 0.0424
W41 0.2640 0.7692 0.1680
W42 0.4860 0.5192 0.1680
O43 0.0881 0.9818 0.1117
O44 0.1619 0.7318 0.1117
O45 0.3516 0.5803 0.1283
O46 0.3984 0.8303 0.1283
O47 0.0567 0.6505 0.2048
O48 0.1934 0.9005 0.2048
O49 0.4448 0.9176 0.2255
O50 0.3052 0.6676 0.2255
O51 0.0652 0.5446 0.3159
O52 0.1848 0.7946 0.3159
O53 0.3104 0.8915 0.0203
O54 0.4396 0.6415 0.0203
Bi55 0.0111 0.7249 0.2915
Bi56 0.7389 0.9749 0.2915
Bi57 0.4886 0.8237 0.0424
Bi58 0.7614 0.5738 0.0424
W59 0.7642 0.7691 0.1680
W60 0.9858 0.5192 0.1680
O61 0.5881 0.9817 0.1117
O62 0.6619 0.7317 0.1117
O63 0.8516 0.5804 0.1283
O64 0.8984 0.8304 0.1283
O65 0.5567 0.6505 0.2048
O66 0.6934 0.9005 0.2048
O67 0.9448 0.9176 0.2255
O68 0.8053 0.6676 0.2254
O69 0.5653 0.5446 0.3159
O70 0.6848 0.7947 0.3159
O71 0.8105 0.8914 0.0203
O72 0.9395 0.6415 0.0203
Restarting from 980:Stage_1/CHGCAR
Restarting from 980:Stage_1/WAVECAR.txt
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 400.00 eV
VASP energy: -524.168611 eV for W8Bi16O48 cell
Non-dispersive: -510.883321 eV
Van der Waals: -13.285290 eV
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)8
----------------- -----------------
VASP Energy -65.521076 -524.168611 eV
= -6321.821 -50574.570 kJ/mol
Density: 3.321 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: -1.354 GPa
= -13.540 kbar
XX YY ZZ YZ XZ XY
Stress: 1.261 1.006 1.795 0.034 0.003 -0.003 GPa
= 12.605 10.061 17.954 0.337 0.035 -0.027 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)
----- -------- -------- -------- -------- -------- --------
Bi1 -0.0040 -0.0032 -0.0021 -0.0437 -0.0348 -0.0503
Bi2 0.0045 -0.0028 -0.0021 0.0484 -0.0297 -0.0506
Bi3 0.0007 0.0024 0.0014 0.0072 0.0257 0.0340
Bi4 0.0018 0.0038 0.0033 0.0199 0.0410 0.0796
W5 0.0002 -0.0048 0.0015 0.0018 -0.0513 0.0372
W6 -0.0007 -0.0048 0.0005 -0.0078 -0.0520 0.0128
O7 -0.0013 -0.0029 0.0016 -0.0144 -0.0314 0.0383
O8 -0.0007 -0.0029 0.0013 -0.0080 -0.0310 0.0303
O9 -0.0046 0.0007 0.0014 -0.0500 0.0070 0.0329
O10 0.0066 0.0007 0.0011 0.0707 0.0071 0.0261
O11 -0.0006 0.0022 -0.0016 -0.0069 0.0232 -0.0375
O12 0.0017 0.0031 -0.0004 0.0186 0.0329 -0.0096
O13 0.0033 0.0006 -0.0053 0.0359 0.0068 -0.1286
O14 -0.0028 0.0013 -0.0055 -0.0305 0.0136 -0.1317
O15 -0.0013 0.0005 0.0033 -0.0144 0.0049 0.0784
O16 0.0005 -0.0002 0.0032 0.0059 -0.0018 0.0770
O17 -0.0018 0.0004 -0.0019 -0.0195 0.0046 -0.0464
O18 0.0006 -0.0009 -0.0020 0.0060 -0.0094 -0.0476
Bi19 -0.0018 -0.0020 -0.0009 -0.0196 -0.0217 -0.0208
Bi20 0.0024 -0.0018 -0.0008 0.0258 -0.0195 -0.0204
Bi21 -0.0012 0.0041 0.0034 -0.0129 0.0444 0.0812
Bi22 -0.0006 0.0022 0.0014 -0.0062 0.0236 0.0326
W23 -0.0156 0.0075 0.0015 -0.1685 0.0808 0.0364 maximum gradient = 0.1905
W24 0.0126 0.0046 0.0022 0.1363 0.0499 0.0534
O25 -0.0011 -0.0026 0.0016 -0.0116 -0.0279 0.0391
O26 0.0011 -0.0029 0.0021 0.0122 -0.0307 0.0494
O27 -0.0042 -0.0035 -0.0003 -0.0453 -0.0372 -0.0075
O28 0.0062 -0.0036 -0.0004 0.0669 -0.0383 -0.0102
O29 -0.0013 0.0037 -0.0002 -0.0146 0.0403 -0.0044
O30 0.0016 0.0006 -0.0018 0.0171 0.0063 -0.0441
O31 0.0040 0.0002 -0.0044 0.0427 0.0023 -0.1052
O32 -0.0029 -0.0004 -0.0038 -0.0309 -0.0042 -0.0919
O33 -0.0011 0.0007 0.0032 -0.0116 0.0072 0.0765
O34 0.0010 -0.0002 0.0033 0.0107 -0.0021 0.0791
O35 -0.0018 0.0006 -0.0018 -0.0191 0.0065 -0.0437
O36 0.0009 -0.0005 -0.0018 0.0093 -0.0049 -0.0438
Bi37 -0.0040 -0.0032 -0.0021 -0.0437 -0.0348 -0.0503
Bi38 0.0045 -0.0028 -0.0021 0.0484 -0.0297 -0.0506
Bi39 0.0007 0.0024 0.0014 0.0072 0.0257 0.0340
Bi40 0.0018 0.0038 0.0033 0.0199 0.0410 0.0796
W41 0.0002 -0.0048 0.0015 0.0018 -0.0513 0.0372
W42 -0.0007 -0.0048 0.0005 -0.0078 -0.0520 0.0128
O43 -0.0013 -0.0029 0.0016 -0.0144 -0.0314 0.0383
O44 -0.0007 -0.0029 0.0013 -0.0080 -0.0310 0.0303
O45 -0.0046 0.0007 0.0014 -0.0500 0.0070 0.0329
O46 0.0066 0.0007 0.0011 0.0707 0.0071 0.0261
O47 -0.0006 0.0022 -0.0016 -0.0069 0.0232 -0.0375
O48 0.0017 0.0031 -0.0004 0.0186 0.0329 -0.0096
O49 0.0033 0.0006 -0.0053 0.0359 0.0068 -0.1286
O50 -0.0028 0.0013 -0.0055 -0.0305 0.0136 -0.1317
O51 -0.0013 0.0005 0.0033 -0.0144 0.0049 0.0784
O52 0.0005 -0.0002 0.0032 0.0059 -0.0018 0.0770
O53 -0.0018 0.0004 -0.0019 -0.0195 0.0046 -0.0464
O54 0.0006 -0.0009 -0.0020 0.0060 -0.0094 -0.0476
Bi55 -0.0018 -0.0020 -0.0009 -0.0196 -0.0217 -0.0208
Bi56 0.0024 -0.0018 -0.0008 0.0258 -0.0195 -0.0204
Bi57 -0.0012 0.0041 0.0034 -0.0129 0.0444 0.0812
Bi58 -0.0006 0.0022 0.0014 -0.0062 0.0236 0.0326
W59 -0.0156 0.0075 0.0015 -0.1685 0.0808 0.0364
W60 0.0126 0.0046 0.0022 0.1363 0.0499 0.0534
O61 -0.0011 -0.0026 0.0016 -0.0116 -0.0279 0.0391
O62 0.0011 -0.0029 0.0021 0.0122 -0.0307 0.0494
O63 -0.0042 -0.0035 -0.0003 -0.0453 -0.0372 -0.0075
O64 0.0062 -0.0036 -0.0004 0.0669 -0.0383 -0.0102
O65 -0.0013 0.0037 -0.0002 -0.0146 0.0403 -0.0044
O66 0.0016 0.0006 -0.0018 0.0171 0.0063 -0.0441
O67 0.0040 0.0002 -0.0044 0.0427 0.0023 -0.1052
O68 -0.0029 -0.0004 -0.0038 -0.0309 -0.0042 -0.0919
O69 -0.0011 0.0007 0.0032 -0.0116 0.0072 0.0765
O70 0.0010 -0.0002 0.0033 0.0107 -0.0021 0.0791
O71 -0.0018 0.0006 -0.0018 -0.0191 0.0065 -0.0437
O72 0.0009 -0.0005 -0.0018 0.0093 -0.0049 -0.0438
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi1 1.492 0.953 9.968 12.413
Bi2 1.492 0.953 9.968 12.413
Bi3 1.493 0.948 9.971 12.412
Bi4 1.493 0.948 9.971 12.412
W5 2.259 6.182 2.802 11.243
W6 2.259 6.182 2.801 11.242
O7 1.281 2.816 0.008 4.105
O8 1.281 2.816 0.008 4.105
O9 1.268 2.843 0.006 4.117
O10 1.268 2.843 0.006 4.117
O11 1.274 2.826 0.006 4.106
O12 1.274 2.827 0.006 4.107
O13 1.279 2.814 0.007 4.099
O14 1.279 2.814 0.007 4.099
O15 1.279 2.780 0.004 4.063
O16 1.279 2.780 0.004 4.063
O17 1.279 2.779 0.003 4.061
O18 1.279 2.779 0.003 4.061
Bi19 1.492 0.953 9.968 12.413
Bi20 1.492 0.953 9.968 12.414
Bi21 1.493 0.948 9.971 12.412
Bi22 1.493 0.948 9.971 12.412
W23 2.259 6.182 2.801 11.243
W24 2.259 6.182 2.802 11.243
O25 1.281 2.816 0.008 4.105
O26 1.281 2.816 0.008 4.105
O27 1.268 2.844 0.006 4.117
O28 1.268 2.844 0.006 4.118
O29 1.274 2.827 0.006 4.107
O30 1.274 2.826 0.006 4.106
O31 1.279 2.814 0.007 4.099
O32 1.279 2.814 0.007 4.100
O33 1.279 2.780 0.004 4.063
O34 1.279 2.780 0.004 4.063
O35 1.279 2.779 0.003 4.061
O36 1.279 2.779 0.003 4.061
Bi37 1.492 0.953 9.968 12.413
Bi38 1.492 0.953 9.968 12.413
Bi39 1.493 0.948 9.971 12.412
Bi40 1.493 0.948 9.971 12.412
W41 2.259 6.182 2.802 11.243
W42 2.259 6.182 2.801 11.242
O43 1.281 2.816 0.008 4.105
O44 1.281 2.816 0.008 4.105
O45 1.268 2.843 0.006 4.117
O46 1.268 2.843 0.006 4.117
O47 1.274 2.826 0.006 4.106
O48 1.274 2.827 0.006 4.107
O49 1.279 2.814 0.007 4.099
O50 1.279 2.814 0.007 4.099
O51 1.279 2.780 0.004 4.063
O52 1.279 2.780 0.004 4.063
O53 1.279 2.779 0.003 4.061
O54 1.279 2.779 0.003 4.061
Bi55 1.492 0.953 9.968 12.413
Bi56 1.492 0.953 9.968 12.414
Bi57 1.493 0.948 9.971 12.412
Bi58 1.493 0.948 9.971 12.412
W59 2.259 6.182 2.801 11.243
W60 2.259 6.182 2.802 11.243
O61 1.281 2.816 0.008 4.105
O62 1.281 2.816 0.008 4.105
O63 1.268 2.844 0.006 4.117
O64 1.268 2.844 0.006 4.118
O65 1.274 2.827 0.006 4.107
O66 1.274 2.826 0.006 4.106
O67 1.279 2.814 0.007 4.099
O68 1.279 2.814 0.007 4.100
O69 1.279 2.780 0.004 4.063
O70 1.279 2.780 0.004 4.063
O71 1.279 2.779 0.003 4.061
O72 1.279 2.779 0.003 4.061
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
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
W5 -0.000 -0.000 -0.000 -0.000
W6 0.000 0.000 0.000 0.000
O7 0.000 0.000 -0.000 0.000
O8 -0.000 -0.000 0.000 -0.000
O9 -0.000 0.000 -0.000 0.000
O10 -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
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
Bi19 0.000 0.000 0.000 0.000
Bi20 -0.000 -0.000 -0.000 -0.000
Bi21 0.000 -0.000 -0.000 -0.000
Bi22 -0.000 0.000 -0.000 -0.000
W23 -0.000 -0.000 -0.000 -0.000
W24 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
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
Bi39 -0.000 0.000 0.000 0.000
Bi40 0.000 -0.000 0.000 0.000
W41 0.000 0.000 0.000 0.000
W42 -0.000 0.000 -0.000 -0.000
O43 -0.000 -0.000 0.000 -0.000
O44 0.000 0.000 -0.000 0.000
O45 0.000 -0.000 0.000 -0.000
O46 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
O49 -0.000 -0.000 -0.000 -0.000
O50 -0.000 -0.000 -0.000 -0.000
O51 0.000 0.000 -0.000 0.000
O52 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
Bi55 -0.000 -0.000 -0.000 -0.000
Bi56 0.000 0.000 0.000 0.000
Bi57 -0.000 0.000 0.000 0.000
Bi58 0.000 -0.000 0.000 0.000
W59 0.000 0.000 0.000 0.000
W60 -0.000 -0.000 -0.000 -0.000
O61 -0.000 -0.000 0.000 -0.000
O62 0.000 0.000 -0.000 0.000
O63 0.000 -0.000 0.000 -0.000
O64 0.000 -0.000 0.000 -0.000
O65 -0.000 -0.000 -0.000 -0.000
O66 -0.000 -0.000 0.000 -0.000
O67 -0.000 -0.000 -0.000 -0.000
O68 -0.000 -0.000 -0.000 -0.000
O69 0.000 0.000 -0.000 0.000
O70 0.000 0.000 -0.000 0.000
O71 -0.000 -0.000 0.000 -0.000
O72 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 2.539 eV.
The valence band (spin 1, #320) maximum is located near (0.00 0.00 0.00), at -0.470 eV with respect to the Fermi level.
The conduction band (spin 1, #321) minimum is located near (0.00 0.00 0.00), at 2.069 eV with respect to the Fermi level.
The center of the gap is located at 0.799399 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Calculation based on Hybrid functional HSE06
===================================================================
VASP parameters
===============
This is a calculation based on the hybrid functional HSE06 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.
Non-local exchange is evaluated using 'Normal' precision.
The electronic iterations convergence is 1.00E-08 eV using the Preconditioned conjugate gradient algorithm
and reciprocal space projection operators.
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.194 x 0.195 x 0.261 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
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
Initial charge density is from initial wave functions
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Number of bands is 480
Charge density prefix is Stage_1/
Use wave functions from job 1004Stage_1/
Wave function prefix is Stage_1/
==========================================
Restarting from 1004:Stage_1/WAVECAR.txt
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 400.00 eV
VASP energy: -649.956136 eV for W8Bi16O48 cell
Non-dispersive: -634.014966 eV
Van der Waals: -15.941170 eV
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)8
----------------- -----------------
VASP Energy -81.244517 -649.956136 eV
= -7838.902 -62711.219 kJ/mol
Density: 3.321 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: -3.610 GPa
= -36.100 kbar
XX YY ZZ YZ XZ XY
Stress: 3.461 3.325 4.044 0.093 0.004 -0.002 GPa
= 34.607 33.246 40.444 0.934 0.041 -0.025 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)
----- -------- -------- -------- -------- -------- --------
Bi1 0.0592 -0.0387 -0.0032 0.6396 -0.4155 -0.0766
Bi2 -0.0588 -0.0382 -0.0032 -0.6354 -0.4099 -0.0767
Bi3 -0.0611 -0.0255 0.0045 -0.6593 -0.2741 0.1086
Bi4 0.0641 -0.0237 0.0070 0.6923 -0.2549 0.1678
W5 -0.0188 -0.0040 -0.0010 -0.2027 -0.0427 -0.0240
W6 0.0183 -0.0043 -0.0020 0.1972 -0.0460 -0.0484
O7 -0.0643 0.0173 0.0356 -0.6941 0.1862 0.8565
O8 0.0621 0.0175 0.0352 0.6708 0.1881 0.8480
O9 0.0374 -0.0182 0.0086 0.4039 -0.1953 0.2059
O10 -0.0355 -0.0179 0.0083 -0.3835 -0.1925 0.2006
O11 -0.0398 -0.0525 -0.0077 -0.4297 -0.5641 -0.1841
O12 0.0415 -0.0522 -0.0065 0.4486 -0.5604 -0.1553
O13 0.0230 0.0557 -0.0390 0.2485 0.5988 -0.9379
O14 -0.0225 0.0563 -0.0391 -0.2428 0.6046 -0.9409 maximum gradient = 1.1444
O15 0.0323 0.0292 -0.0116 0.3486 0.3133 -0.2797
O16 -0.0330 0.0286 -0.0117 -0.3568 0.3071 -0.2812
O17 0.0312 0.0321 0.0116 0.3365 0.3445 0.2782
O18 -0.0324 0.0308 0.0115 -0.3499 0.3314 0.2770
Bi19 0.0621 -0.0371 -0.0016 0.6705 -0.3987 -0.0383
Bi20 -0.0615 -0.0368 -0.0016 -0.6644 -0.3959 -0.0374
Bi21 -0.0634 -0.0234 0.0070 -0.6848 -0.2510 0.1693
Bi22 0.0612 -0.0258 0.0044 0.6603 -0.2772 0.1070
W23 -0.0372 0.0101 -0.0009 -0.4022 0.1084 -0.0207
W24 0.0343 0.0068 -0.0002 0.3704 0.0730 -0.0041
O25 -0.0639 0.0178 0.0356 -0.6901 0.1912 0.8572
O26 0.0641 0.0173 0.0360 0.6918 0.1864 0.8669
O27 0.0386 -0.0240 0.0065 0.4172 -0.2577 0.1572
O28 -0.0365 -0.0238 0.0065 -0.3943 -0.2553 0.1566
O29 -0.0414 -0.0516 -0.0062 -0.4469 -0.5549 -0.1495
O30 0.0406 -0.0539 -0.0079 0.4381 -0.5793 -0.1902
O31 0.0240 0.0556 -0.0380 0.2589 0.5976 -0.9132
O32 -0.0229 0.0550 -0.0374 -0.2468 0.5909 -0.9009
O33 0.0326 0.0294 -0.0117 0.3516 0.3155 -0.2816
O34 -0.0326 0.0285 -0.0116 -0.3518 0.3067 -0.2790
O35 0.0313 0.0322 0.0117 0.3375 0.3461 0.2814
O36 -0.0321 0.0312 0.0117 -0.3467 0.3357 0.2813
Bi37 0.0592 -0.0387 -0.0032 0.6396 -0.4155 -0.0766
Bi38 -0.0588 -0.0382 -0.0032 -0.6354 -0.4099 -0.0767
Bi39 -0.0611 -0.0255 0.0045 -0.6593 -0.2741 0.1086
Bi40 0.0641 -0.0237 0.0070 0.6923 -0.2549 0.1678
W41 -0.0188 -0.0040 -0.0010 -0.2027 -0.0427 -0.0240
W42 0.0183 -0.0043 -0.0020 0.1972 -0.0460 -0.0484
O43 -0.0643 0.0173 0.0356 -0.6941 0.1862 0.8565
O44 0.0621 0.0175 0.0352 0.6708 0.1881 0.8480
O45 0.0374 -0.0182 0.0086 0.4039 -0.1953 0.2059
O46 -0.0355 -0.0179 0.0083 -0.3835 -0.1925 0.2006
O47 -0.0398 -0.0525 -0.0077 -0.4297 -0.5641 -0.1841
O48 0.0415 -0.0522 -0.0065 0.4486 -0.5604 -0.1553
O49 0.0230 0.0557 -0.0390 0.2485 0.5988 -0.9379
O50 -0.0225 0.0563 -0.0391 -0.2428 0.6046 -0.9409
O51 0.0323 0.0292 -0.0116 0.3486 0.3133 -0.2797
O52 -0.0330 0.0286 -0.0117 -0.3568 0.3071 -0.2812
O53 0.0312 0.0321 0.0116 0.3365 0.3445 0.2782
O54 -0.0324 0.0308 0.0115 -0.3499 0.3314 0.2770
Bi55 0.0621 -0.0371 -0.0016 0.6705 -0.3987 -0.0383
Bi56 -0.0615 -0.0368 -0.0016 -0.6644 -0.3959 -0.0374
Bi57 -0.0634 -0.0234 0.0070 -0.6848 -0.2510 0.1693
Bi58 0.0612 -0.0258 0.0044 0.6603 -0.2772 0.1070
W59 -0.0372 0.0101 -0.0009 -0.4022 0.1084 -0.0207
W60 0.0343 0.0068 -0.0002 0.3704 0.0730 -0.0041
O61 -0.0639 0.0178 0.0356 -0.6901 0.1912 0.8572
O62 0.0641 0.0173 0.0360 0.6918 0.1864 0.8669
O63 0.0386 -0.0240 0.0065 0.4172 -0.2577 0.1572
O64 -0.0365 -0.0238 0.0065 -0.3943 -0.2553 0.1566
O65 -0.0414 -0.0516 -0.0062 -0.4469 -0.5549 -0.1495
O66 0.0406 -0.0539 -0.0079 0.4381 -0.5793 -0.1902
O67 0.0240 0.0556 -0.0380 0.2589 0.5976 -0.9132
O68 -0.0229 0.0550 -0.0374 -0.2468 0.5909 -0.9009
O69 0.0326 0.0294 -0.0117 0.3516 0.3155 -0.2816
O70 -0.0326 0.0285 -0.0116 -0.3518 0.3067 -0.2790
O71 0.0313 0.0322 0.0117 0.3375 0.3461 0.2814
O72 -0.0321 0.0312 0.0117 -0.3467 0.3357 0.2813
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi1 1.481 0.909 9.980 12.370
Bi2 1.481 0.909 9.981 12.370
Bi3 1.482 0.902 9.984 12.367
Bi4 1.481 0.902 9.984 12.367
W5 2.258 6.199 2.691 11.148
W6 2.258 6.199 2.691 11.147
O7 1.279 2.826 0.008 4.113
O8 1.279 2.826 0.008 4.113
O9 1.264 2.856 0.005 4.125
O10 1.264 2.856 0.005 4.126
O11 1.270 2.838 0.006 4.114
O12 1.270 2.838 0.006 4.115
O13 1.276 2.825 0.007 4.107
O14 1.276 2.825 0.007 4.107
O15 1.274 2.793 0.003 4.070
O16 1.274 2.792 0.003 4.070
O17 1.274 2.791 0.003 4.069
O18 1.274 2.792 0.003 4.069
Bi19 1.481 0.909 9.980 12.370
Bi20 1.481 0.909 9.981 12.370
Bi21 1.482 0.902 9.984 12.367
Bi22 1.482 0.902 9.984 12.367
W23 2.258 6.199 2.691 11.147
W24 2.258 6.199 2.691 11.147
O25 1.279 2.826 0.008 4.113
O26 1.279 2.826 0.008 4.112
O27 1.264 2.856 0.005 4.126
O28 1.264 2.856 0.005 4.126
O29 1.270 2.838 0.006 4.115
O30 1.270 2.838 0.006 4.114
O31 1.276 2.825 0.007 4.107
O32 1.276 2.825 0.007 4.108
O33 1.274 2.792 0.003 4.070
O34 1.274 2.793 0.003 4.070
O35 1.274 2.791 0.003 4.069
O36 1.274 2.791 0.003 4.069
Bi37 1.481 0.909 9.980 12.370
Bi38 1.481 0.909 9.981 12.370
Bi39 1.482 0.902 9.984 12.367
Bi40 1.481 0.902 9.984 12.367
W41 2.258 6.199 2.691 11.148
W42 2.258 6.199 2.691 11.147
O43 1.279 2.826 0.008 4.113
O44 1.279 2.826 0.008 4.113
O45 1.264 2.856 0.005 4.125
O46 1.264 2.856 0.005 4.126
O47 1.270 2.838 0.006 4.114
O48 1.270 2.838 0.006 4.115
O49 1.276 2.825 0.007 4.107
O50 1.276 2.825 0.007 4.107
O51 1.274 2.793 0.003 4.070
O52 1.274 2.792 0.003 4.070
O53 1.274 2.791 0.003 4.069
O54 1.274 2.792 0.003 4.069
Bi55 1.481 0.909 9.980 12.370
Bi56 1.481 0.909 9.981 12.370
Bi57 1.482 0.902 9.984 12.367
Bi58 1.482 0.902 9.984 12.367
W59 2.258 6.199 2.691 11.147
W60 2.258 6.199 2.691 11.147
O61 1.279 2.826 0.008 4.113
O62 1.279 2.826 0.008 4.112
O63 1.264 2.856 0.005 4.126
O64 1.264 2.856 0.005 4.126
O65 1.270 2.838 0.006 4.115
O66 1.270 2.838 0.006 4.114
O67 1.276 2.825 0.007 4.107
O68 1.276 2.825 0.007 4.108
O69 1.274 2.792 0.003 4.070
O70 1.274 2.793 0.003 4.070
O71 1.274 2.791 0.003 4.069
O72 1.274 2.791 0.003 4.069
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
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
W5 -0.000 -0.000 -0.000 -0.000
W6 0.000 0.000 0.000 0.000
O7 0.000 0.000 -0.000 0.000
O8 0.000 0.000 -0.000 0.000
O9 0.000 0.000 0.000 0.000
O10 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
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
Bi19 -0.000 0.000 0.000 0.000
Bi20 0.000 0.000 -0.000 0.000
Bi21 -0.000 -0.000 -0.000 -0.000
Bi22 -0.000 0.000 -0.000 0.000
W23 -0.000 -0.000 -0.000 -0.000
W24 -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
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
Bi39 -0.000 0.000 0.000 0.000
Bi40 -0.000 -0.000 -0.000 -0.000
W41 0.000 0.000 0.000 0.000
W42 0.000 0.000 0.000 0.000
O43 -0.000 -0.000 0.000 -0.000
O44 -0.000 -0.000 0.000 -0.000
O45 -0.000 -0.000 -0.000 -0.000
O46 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
O49 -0.000 -0.000 0.000 -0.000
O50 -0.000 -0.000 0.000 -0.000
O51 0.000 0.000 -0.000 0.000
O52 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
Bi55 0.000 -0.000 -0.000 -0.000
Bi56 -0.000 0.000 0.000 0.000
Bi57 0.000 0.000 0.000 0.000
Bi58 0.000 -0.000 0.000 -0.000
W59 0.000 0.000 0.000 0.000
W60 0.000 -0.000 0.000 0.000
O61 -0.000 -0.000 0.000 -0.000
O62 -0.000 -0.000 0.000 -0.000
O63 -0.000 -0.000 -0.000 -0.000
O64 -0.000 -0.000 -0.000 -0.000
O65 -0.000 -0.000 -0.000 -0.000
O66 -0.000 -0.000 -0.000 -0.000
O67 0.000 0.000 0.000 0.000
O68 -0.000 -0.000 0.000 -0.000
O69 0.000 0.000 -0.000 0.000
O70 0.000 0.000 -0.000 0.000
O71 -0.000 -0.000 0.000 -0.000
O72 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic insulator with a direct gap of 3.612 eV.
The valence band (spin 1, #320) maximum is located near (0.00 0.00 0.00), at -0.398 eV with respect to the Fermi level.
The conduction band (spin 1, #321) minimum is located near (0.00 0.00 0.00), at 3.214 eV with respect to the Fermi level.
The center of the gap is located at 1.408095 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 for non-local exchange is 0.5 per Angstrom, which leads to a 2x2x1 mesh.
This corresponds to actual k-spacings of 0.290 x 0.292 x 0.262 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
The k-mesh for the density of states is a 2x2x2 superset of the k-mesh for non-local exchange, which leads to a 4x4x2 mesh.
Using Gaussian smearing with a width of 0.05 eV.
Projection onto PAW spheres 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 2000
The number of bands fo evaluation of density of states and optical spectra is set to 480
Initial density functional calculation to start non-local exchange calculation
==============================================================================
Restarting from 1004:Stage_1/CHGCAR
There are 20 symmetry-unique k-points
Density: 3.321 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi1 1.591 0.979 10.027 12.597
Bi2 1.590 0.979 10.027 12.597
Bi3 1.591 0.974 10.030 12.595
Bi4 1.591 0.974 10.030 12.595
W5 2.415 6.464 3.261 12.140
W6 2.414 6.464 3.261 12.139
O7 1.613 3.448 0.000 5.062
O8 1.613 3.449 0.000 5.062
O9 1.600 3.485 0.000 5.085
O10 1.600 3.485 0.000 5.085
O11 1.605 3.462 0.000 5.067
O12 1.605 3.463 0.000 5.068
O13 1.610 3.445 0.000 5.055
O14 1.610 3.445 0.000 5.054
O15 1.607 3.400 0.000 5.007
O16 1.607 3.400 0.000 5.007
O17 1.606 3.399 0.000 5.005
O18 1.606 3.399 0.000 5.005
Bi19 1.590 0.980 10.027 12.597
Bi20 1.590 0.980 10.027 12.597
Bi21 1.591 0.974 10.030 12.595
Bi22 1.591 0.974 10.030 12.595
W23 2.414 6.464 3.261 12.139
W24 2.414 6.464 3.261 12.139
O25 1.613 3.448 0.000 5.062
O26 1.613 3.448 0.000 5.061
O27 1.600 3.485 0.000 5.085
O28 1.600 3.486 0.000 5.086
O29 1.605 3.463 0.000 5.068
O30 1.605 3.462 0.000 5.067
O31 1.610 3.445 0.000 5.055
O32 1.610 3.445 0.000 5.055
O33 1.607 3.400 0.000 5.007
O34 1.607 3.400 0.000 5.007
O35 1.606 3.399 0.000 5.005
O36 1.606 3.399 0.000 5.005
Bi37 1.591 0.979 10.027 12.597
Bi38 1.590 0.979 10.027 12.597
Bi39 1.591 0.974 10.030 12.595
Bi40 1.591 0.974 10.030 12.595
W41 2.415 6.464 3.261 12.140
W42 2.414 6.464 3.261 12.139
O43 1.613 3.448 0.000 5.062
O44 1.613 3.449 0.000 5.062
O45 1.600 3.485 0.000 5.085
O46 1.600 3.485 0.000 5.085
O47 1.605 3.462 0.000 5.067
O48 1.605 3.463 0.000 5.068
O49 1.610 3.445 0.000 5.055
O50 1.610 3.445 0.000 5.054
O51 1.607 3.400 0.000 5.007
O52 1.607 3.400 0.000 5.007
O53 1.606 3.399 0.000 5.005
O54 1.606 3.399 0.000 5.005
Bi55 1.590 0.980 10.027 12.597
Bi56 1.590 0.980 10.027 12.597
Bi57 1.591 0.974 10.030 12.595
Bi58 1.591 0.974 10.030 12.595
W59 2.414 6.464 3.261 12.139
W60 2.414 6.464 3.261 12.139
O61 1.613 3.448 0.000 5.062
O62 1.613 3.448 0.000 5.061
O63 1.600 3.485 0.000 5.085
O64 1.600 3.486 0.000 5.086
O65 1.605 3.463 0.000 5.068
O66 1.605 3.462 0.000 5.067
O67 1.610 3.445 0.000 5.055
O68 1.610 3.445 0.000 5.055
O69 1.607 3.400 0.000 5.007
O70 1.607 3.400 0.000 5.007
O71 1.606 3.399 0.000 5.005
O72 1.606 3.399 0.000 5.005
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
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
W5 0.000 0.000 0.000 0.000
W6 0.000 0.000 0.000 0.000
O7 -0.000 -0.000 0.000 -0.000
O8 -0.000 0.000 0.000 0.000
O9 0.000 0.000 0.000 0.000
O10 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
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
Bi19 -0.000 -0.000 -0.000 -0.000
Bi20 -0.000 0.000 -0.000 -0.000
Bi21 0.000 -0.000 0.000 0.000
Bi22 0.000 0.000 -0.000 0.000
W23 0.000 0.000 0.000 0.000
W24 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
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
Bi39 0.000 0.000 0.000 0.000
Bi40 -0.000 0.000 0.000 0.000
W41 0.000 0.000 0.000 0.000
W42 0.000 0.000 0.000 0.000
O43 -0.000 -0.000 0.000 -0.000
O44 -0.000 0.000 0.000 0.000
O45 0.000 0.000 0.000 0.000
O46 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
O49 0.000 0.000 0.000 0.000
O50 -0.000 -0.000 0.000 -0.000
O51 -0.000 0.000 0.000 0.000
O52 -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
Bi55 -0.000 -0.000 -0.000 -0.000
Bi56 -0.000 0.000 -0.000 -0.000
Bi57 0.000 -0.000 0.000 0.000
Bi58 0.000 0.000 -0.000 0.000
W59 0.000 0.000 0.000 0.000
W60 0.000 -0.000 0.000 0.000
O61 0.000 0.000 0.000 0.000
O62 0.000 0.000 0.000 0.000
O63 0.000 0.000 0.000 0.000
O64 0.000 0.000 0.000 0.000
O65 -0.000 -0.000 0.000 -0.000
O66 0.000 -0.000 0.000 -0.000
O67 -0.000 -0.000 0.000 -0.000
O68 -0.000 -0.000 0.000 -0.000
O69 -0.000 -0.000 0.000 -0.000
O70 -0.000 -0.000 0.000 -0.000
O71 -0.000 -0.000 0.000 -0.000
O72 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with an indirect gap of 2.518 eV.
The valence band (spin 1, #320) maximum is located near (0.25 0.00 0.50), at -0.254 eV with respect to the Fermi level.
The conduction band (spin 1, #321) minimum is located near (0.00 0.00 0.00), at 2.264 eV with respect to the Fermi level.
The center of the gap is located at 1.005295 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Calculation based on Hybrid functional HSE06
===================================================================
=========================================================
=========================================================
!!!! ERROR !!!!
=========================================================
Error with the density of states:
VASP failed. Please check DOS VASP.out and DOS OUTCAR.out for the reason.
=========================================================
=========================================================
BAND STRUCTURE
==============
The band structure contains 40 k-points.
These points will be calculated 40 at a time resulting in 1 tasks.
K-mesh for underlying SCF as for non-local exchange
Initial density functional calculation to start non-local exchange calculation
==============================================================================
Restarting from 1004:Stage_1/CHGCAR
WAVECAR file '1004:Stage_1/WAVECAR.txt' is not available for restart