./Job.out output for 779: TiO2_Ana
Status:
finished
[Tue Mar 04 19:04:27 SAST 2025] [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)
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.
This is a spin-polarized magnetic calculation using 'accurate' precision
and a user-defined planewave cutoff energy of 550.000 eV.
The electronic iterations convergence is 1.00E-06 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
Explicit k-mesh of 6x6x6 used
This corresponds to actual k-spacings of 0.138 x 0.138 x 0.109 per Angstrom.
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 = 8
NCORE = 8
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Ti sv PAW_PBE Ti_sv 26Sep2005
O PAW_PBE O 08Apr2002
There are 18 symmetry-unique k-points
The plane wave cutoff is 550.00 eV
VASP energy: -430.902119 eV for Ti16O32 cell
Initial VASP energy: -430.768850 eV for Ti16O32 cell
Relaxation energy: -0.133269 eV gained after 5 optimization steps.
Electronic contributions:
Empirical Formula Cell
TiO2 (TiO2)16
----------------- -----------------
VASP Energy -26.931382 -430.902119 eV
= -2598.483 -41575.724 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 7.565100 0.050574 7.615674 0.7
b 7.565100 0.050574 7.615674 0.7
c 9.615000 0.057561 9.672561 0.6
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 550.273546 10.720334 560.993880 1.9
Density: 3.783 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: 14.829 MPa
= 148.293 bar
XX YY ZZ YZ XZ XY
Stress: 75.262 75.262 -195.011 0.000 -0.000 -0.000 MPa
= 0.753 0.753 -1.950 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.
Fractional Coordinates:
Atom Initial Coordinates Final Coordinates
----- -------- -------- -------- -------- -------- --------
Ti1 0.2500 0.2500 0.5000 0.2500 0.2500 0.5000
Ti2 0.2500 0.0000 0.7500 0.2500 0.0000 0.7500
Ti3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Ti4 0.0000 0.2500 0.2500 0.0000 0.2500 0.2500
O5 0.0000 0.2500 0.4572 0.0000 0.2500 0.4571
O6 0.2500 0.2500 0.7071 0.2500 0.2500 0.7071
O7 0.2500 0.0000 0.5429 0.2500 0.0000 0.5429
O8 0.0000 0.0000 0.7929 0.0000 0.0000 0.7929
O9 0.2500 0.0000 0.9571 0.2500 0.0000 0.9571
O10 0.0000 0.0000 0.2072 0.0000 0.0000 0.2071
O11 0.0000 0.2500 0.0428 0.0000 0.2500 0.0429
O12 0.2500 0.2500 0.2928 0.2500 0.2500 0.2929
Ti13 0.7500 0.2500 0.5000 0.7500 0.2500 0.5000
Ti14 0.7500 0.0000 0.7500 0.7500 0.0000 0.7500
Ti15 0.5000 0.0000 0.0000 0.5000 0.0000 0.0000
Ti16 0.5000 0.2500 0.2500 0.5000 0.2500 0.2500
O17 0.5000 0.2500 0.4572 0.5000 0.2500 0.4571
O18 0.7500 0.2500 0.7071 0.7500 0.2500 0.7071
O19 0.7500 0.0000 0.5429 0.7500 0.0000 0.5429
O20 0.5000 0.0000 0.7929 0.5000 0.0000 0.7929
O21 0.7500 0.0000 0.9571 0.7500 0.0000 0.9571
O22 0.5000 0.0000 0.2072 0.5000 0.0000 0.2071
O23 0.5000 0.2500 0.0428 0.5000 0.2500 0.0429
O24 0.7500 0.2500 0.2928 0.7500 0.2500 0.2929
Ti25 0.2500 0.7500 0.5000 0.2500 0.7500 0.5000
Ti26 0.2500 0.5000 0.7500 0.2500 0.5000 0.7500
Ti27 0.0000 0.5000 0.0000 0.0000 0.5000 0.0000
Ti28 0.0000 0.7500 0.2500 0.0000 0.7500 0.2500
O29 0.0000 0.7500 0.4572 0.0000 0.7500 0.4571
O30 0.2500 0.7500 0.7071 0.2500 0.7500 0.7071
O31 0.2500 0.5000 0.5429 0.2500 0.5000 0.5429
O32 0.0000 0.5000 0.7929 0.0000 0.5000 0.7929
O33 0.2500 0.5000 0.9571 0.2500 0.5000 0.9571
O34 0.0000 0.5000 0.2072 0.0000 0.5000 0.2071
O35 0.0000 0.7500 0.0428 0.0000 0.7500 0.0429
O36 0.2500 0.7500 0.2928 0.2500 0.7500 0.2929
Ti37 0.7500 0.7500 0.5000 0.7500 0.7500 0.5000
Ti38 0.7500 0.5000 0.7500 0.7500 0.5000 0.7500
Ti39 0.5000 0.5000 0.0000 0.5000 0.5000 0.0000
Ti40 0.5000 0.7500 0.2500 0.5000 0.7500 0.2500
O41 0.5000 0.7500 0.4572 0.5000 0.7500 0.4571
O42 0.7500 0.7500 0.7071 0.7500 0.7500 0.7071
O43 0.7500 0.5000 0.5429 0.7500 0.5000 0.5429
O44 0.5000 0.5000 0.7929 0.5000 0.5000 0.7929
O45 0.7500 0.5000 0.9571 0.7500 0.5000 0.9571
O46 0.5000 0.5000 0.2072 0.5000 0.5000 0.2071
O47 0.5000 0.7500 0.0428 0.5000 0.7500 0.0429
O48 0.7500 0.7500 0.2928 0.7500 0.7500 0.2929
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Ti1 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ti2 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti3 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti4 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
O5 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164 maximum gradient = 0.0164
O6 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O7 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O8 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
O9 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O10 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O11 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O12 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
Ti13 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ti14 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti15 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti16 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
O17 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O18 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O19 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
O20 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
O21 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O22 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O23 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O24 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
Ti25 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti26 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti27 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti28 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
O29 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O30 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O31 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O32 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O33 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O34 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O35 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O36 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
Ti37 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti38 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ti39 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti40 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
O41 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O42 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O43 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O44 0.0000 0.0000 0.0017 -0.0000 -0.0000 0.0164
O45 0.0000 0.0000 -0.0017 -0.0000 0.0000 -0.0164
O46 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0164
O47 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
O48 0.0000 0.0000 0.0017 0.0000 -0.0000 0.0164
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Ti1 2.267 6.559 2.117 10.943
Ti2 2.267 6.559 2.117 10.943
Ti3 2.267 6.559 2.117 10.943
Ti4 2.267 6.559 2.117 10.943
O5 1.261 2.859 0.003 4.123
O6 1.260 2.857 0.003 4.121
O7 1.260 2.857 0.003 4.121
O8 1.261 2.859 0.003 4.123
O9 1.261 2.859 0.003 4.123
O10 1.260 2.857 0.003 4.121
O11 1.260 2.857 0.003 4.121
O12 1.261 2.859 0.003 4.123
Ti13 2.267 6.559 2.117 10.943
Ti14 2.267 6.559 2.117 10.943
Ti15 2.267 6.559 2.117 10.943
Ti16 2.267 6.559 2.117 10.943
O17 1.261 2.859 0.003 4.123
O18 1.260 2.857 0.003 4.121
O19 1.260 2.857 0.003 4.121
O20 1.261 2.859 0.003 4.123
O21 1.261 2.859 0.003 4.123
O22 1.260 2.857 0.003 4.121
O23 1.260 2.857 0.003 4.121
O24 1.261 2.859 0.003 4.123
Ti25 2.267 6.559 2.117 10.943
Ti26 2.267 6.559 2.117 10.943
Ti27 2.267 6.559 2.117 10.943
Ti28 2.267 6.559 2.117 10.943
O29 1.261 2.859 0.003 4.123
O30 1.260 2.857 0.003 4.121
O31 1.260 2.857 0.003 4.121
O32 1.261 2.859 0.003 4.123
O33 1.261 2.859 0.003 4.123
O34 1.260 2.857 0.003 4.121
O35 1.260 2.857 0.003 4.121
O36 1.261 2.859 0.003 4.123
Ti37 2.267 6.559 2.117 10.943
Ti38 2.267 6.559 2.117 10.943
Ti39 2.267 6.559 2.117 10.943
Ti40 2.267 6.559 2.117 10.943
O41 1.261 2.859 0.003 4.123
O42 1.260 2.857 0.003 4.121
O43 1.260 2.857 0.003 4.121
O44 1.261 2.859 0.003 4.123
O45 1.261 2.859 0.003 4.123
O46 1.260 2.857 0.003 4.121
O47 1.260 2.857 0.003 4.121
O48 1.261 2.859 0.003 4.123
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Ti1 -0.000 -0.000 -0.000 -0.000
Ti2 0.000 -0.000 -0.000 -0.000
Ti3 -0.000 -0.000 0.000 -0.000
Ti4 -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
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
Ti13 -0.000 -0.000 0.000 -0.000
Ti14 -0.000 -0.000 -0.000 -0.000
Ti15 0.000 -0.000 -0.000 -0.000
Ti16 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
Ti25 0.000 -0.000 -0.000 -0.000
Ti26 -0.000 -0.000 -0.000 -0.000
Ti27 -0.000 -0.000 0.000 -0.000
Ti28 -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
Ti37 -0.000 -0.000 0.000 -0.000
Ti38 -0.000 -0.000 0.000 -0.000
Ti39 -0.000 -0.000 0.000 -0.000
Ti40 -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
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
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 2.175 eV.
The valence band (spin 2, #192) maximum is located near (0.08 0.08 0.08), at -0.270 eV with respect to the Fermi level.
The conduction band (spin 1, #193) minimum is located near (0.08 0.08 0.08), at 1.905 eV with respect to the Fermi level.
The center of the gap is located at 0.817934 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 Tue 04 March 2025 at 21:13:24 SAST after 7723 s (2:08:43)
Entire job completed on Tue 04 March 2025 at 21:13:27 SAST after 7727 s (2:08:47)
and running 2 tasks.