./Job.out output for 780: TiO2_Rut
Status:
finished
[Tue Mar 04 19:07:18 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 0.114 x 0.114 x 0.118 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: -644.091878 eV for Ti24O48 cell
Initial VASP energy: -643.828780 eV for Ti24O48 cell
Relaxation energy: -0.263098 eV gained after 5 optimization steps.
Electronic contributions:
Empirical Formula Cell
TiO2 (TiO2)24
----------------- -----------------
VASP Energy -26.837162 -644.091878 eV
= -2589.392 -62145.404 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 9.199700 0.092638 9.292338 1.0
b 9.199700 0.092638 9.292338 1.0
c 8.877600 0.025425 8.903025 0.3
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 751.351060 17.403281 768.754342 2.3
Density: 4.141 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: -410.470 kPa
= -4.105 bar
XX YY ZZ YZ XZ XY
Stress: -9.443 -9.443 20.118 -0.000 -0.000 -0.000 MPa
= -94.431 -94.431 201.176 -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
----- -------- -------- -------- -------- -------- --------
Ti1 0.2500 0.2500 0.0000 0.2500 0.2500 0.0000
Ti2 0.0000 0.0000 0.1667 0.0000 0.0000 0.1667
O3 0.3478 0.3478 0.1667 0.3475 0.3475 0.1667
O4 0.0978 0.4022 0.0000 0.0975 0.4025 0.0000
O5 0.4022 0.0978 0.0000 0.4025 0.0975 0.0000
O6 0.1522 0.1522 0.1667 0.1525 0.1525 0.1667
Ti7 0.7500 0.2500 0.0000 0.7500 0.2500 0.0000
Ti8 0.5000 0.0000 0.1667 0.5000 0.0000 0.1667
O9 0.8478 0.3478 0.1667 0.8475 0.3475 0.1667
O10 0.5978 0.4022 0.0000 0.5975 0.4025 0.0000
O11 0.9022 0.0978 0.0000 0.9025 0.0975 0.0000
O12 0.6522 0.1522 0.1667 0.6525 0.1525 0.1667
Ti13 0.2500 0.7500 0.0000 0.2500 0.7500 0.0000
Ti14 0.0000 0.5000 0.1667 0.0000 0.5000 0.1667
O15 0.3478 0.8478 0.1667 0.3475 0.8475 0.1667
O16 0.0978 0.9022 0.0000 0.0975 0.9025 0.0000
O17 0.4022 0.5978 0.0000 0.4025 0.5975 0.0000
O18 0.1522 0.6522 0.1667 0.1525 0.6525 0.1667
Ti19 0.7500 0.7500 0.0000 0.7500 0.7500 0.0000
Ti20 0.5000 0.5000 0.1667 0.5000 0.5000 0.1667
O21 0.8478 0.8478 0.1667 0.8475 0.8475 0.1667
O22 0.5978 0.9022 0.0000 0.5975 0.9025 0.0000
O23 0.9022 0.5978 0.0000 0.9025 0.5975 0.0000
O24 0.6522 0.6522 0.1667 0.6525 0.6525 0.1667
Ti25 0.2500 0.2500 0.3333 0.2500 0.2500 0.3333
Ti26 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000
O27 0.3478 0.3478 0.5000 0.3475 0.3475 0.5000
O28 0.0978 0.4022 0.3333 0.0975 0.4025 0.3333
O29 0.4022 0.0978 0.3333 0.4025 0.0975 0.3333
O30 0.1522 0.1522 0.5000 0.1525 0.1525 0.5000
Ti31 0.7500 0.2500 0.3333 0.7500 0.2500 0.3333
Ti32 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000
O33 0.8478 0.3478 0.5000 0.8475 0.3475 0.5000
O34 0.5978 0.4022 0.3333 0.5975 0.4025 0.3333
O35 0.9022 0.0978 0.3333 0.9025 0.0975 0.3333
O36 0.6522 0.1522 0.5000 0.6525 0.1525 0.5000
Ti37 0.2500 0.7500 0.3333 0.2500 0.7500 0.3333
Ti38 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000
O39 0.3478 0.8478 0.5000 0.3475 0.8475 0.5000
O40 0.0978 0.9022 0.3333 0.0975 0.9025 0.3333
O41 0.4022 0.5978 0.3333 0.4025 0.5975 0.3333
O42 0.1522 0.6522 0.5000 0.1525 0.6525 0.5000
Ti43 0.7500 0.7500 0.3333 0.7500 0.7500 0.3333
Ti44 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
O45 0.8478 0.8478 0.5000 0.8475 0.8475 0.5000
O46 0.5978 0.9022 0.3333 0.5975 0.9025 0.3333
O47 0.9022 0.5978 0.3333 0.9025 0.5975 0.3333
O48 0.6522 0.6522 0.5000 0.6525 0.6525 0.5000
Ti49 0.2500 0.2500 0.6667 0.2500 0.2500 0.6667
Ti50 0.0000 0.0000 0.8333 0.0000 0.0000 0.8333
O51 0.3478 0.3478 0.8333 0.3475 0.3475 0.8333
O52 0.0978 0.4022 0.6667 0.0975 0.4025 0.6667
O53 0.4022 0.0978 0.6667 0.4025 0.0975 0.6667
O54 0.1522 0.1522 0.8333 0.1525 0.1525 0.8333
Ti55 0.7500 0.2500 0.6667 0.7500 0.2500 0.6667
Ti56 0.5000 0.0000 0.8333 0.5000 0.0000 0.8333
O57 0.8478 0.3478 0.8333 0.8475 0.3475 0.8333
O58 0.5978 0.4022 0.6667 0.5975 0.4025 0.6667
O59 0.9022 0.0978 0.6667 0.9025 0.0975 0.6667
O60 0.6522 0.1522 0.8333 0.6525 0.1525 0.8333
Ti61 0.2500 0.7500 0.6667 0.2500 0.7500 0.6667
Ti62 0.0000 0.5000 0.8333 0.0000 0.5000 0.8333
O63 0.3478 0.8478 0.8333 0.3475 0.8475 0.8333
O64 0.0978 0.9022 0.6667 0.0975 0.9025 0.6667
O65 0.4022 0.5978 0.6667 0.4025 0.5975 0.6667
O66 0.1522 0.6522 0.8333 0.1525 0.6525 0.8333
Ti67 0.7500 0.7500 0.6667 0.7500 0.7500 0.6667
Ti68 0.5000 0.5000 0.8333 0.5000 0.5000 0.8333
O69 0.8478 0.8478 0.8333 0.8475 0.8475 0.8333
O70 0.5978 0.9022 0.6667 0.5975 0.9025 0.6667
O71 0.9022 0.5978 0.6667 0.9025 0.5975 0.6667
O72 0.6522 0.6522 0.8333 0.6525 0.6525 0.8333
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 0.0004
O3 0.0002 0.0002 0.0000 0.0016 0.0016 0.0000 maximum gradient = 0.0023
O4 0.0002 -0.0002 0.0000 0.0014 -0.0014 0.0000
O5 -0.0002 0.0002 0.0000 -0.0014 0.0014 0.0000
O6 -0.0002 -0.0002 0.0000 -0.0016 -0.0016 0.0000
Ti7 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ti8 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
O9 0.0002 0.0002 0.0000 0.0016 0.0016 0.0000
O10 0.0002 -0.0002 0.0000 0.0014 -0.0014 0.0000
O11 -0.0002 0.0002 0.0000 -0.0014 0.0014 0.0000
O12 -0.0002 -0.0002 0.0000 -0.0016 -0.0016 0.0000
Ti13 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ti14 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
O15 0.0002 0.0002 0.0000 0.0016 0.0016 0.0000
O16 0.0002 -0.0002 0.0000 0.0014 -0.0014 0.0000
O17 -0.0002 0.0002 0.0000 -0.0014 0.0014 0.0000
O18 -0.0002 -0.0002 0.0000 -0.0016 -0.0016 0.0000
Ti19 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ti20 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
O21 0.0002 0.0002 0.0000 0.0016 0.0016 0.0000
O22 0.0002 -0.0002 0.0000 0.0014 -0.0014 0.0000
O23 -0.0002 0.0002 0.0000 -0.0014 0.0014 0.0000
O24 -0.0002 -0.0002 0.0000 -0.0016 -0.0016 0.0000
Ti25 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
Ti26 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
O27 0.0002 0.0002 0.0000 0.0014 0.0014 0.0000
O28 0.0002 -0.0002 -0.0000 0.0016 -0.0016 -0.0000
O29 -0.0002 0.0002 -0.0000 -0.0016 0.0016 -0.0000
O30 -0.0002 -0.0002 0.0000 -0.0014 -0.0014 0.0000
Ti31 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
Ti32 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
O33 0.0002 0.0002 0.0000 0.0014 0.0014 0.0000
O34 0.0002 -0.0002 -0.0000 0.0016 -0.0016 -0.0000
O35 -0.0002 0.0002 -0.0000 -0.0016 0.0016 -0.0000
O36 -0.0002 -0.0002 0.0000 -0.0014 -0.0014 0.0000
Ti37 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
Ti38 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
O39 0.0002 0.0002 0.0000 0.0014 0.0014 0.0000
O40 0.0002 -0.0002 -0.0000 0.0016 -0.0016 -0.0000
O41 -0.0002 0.0002 -0.0000 -0.0016 0.0016 -0.0000
O42 -0.0002 -0.0002 0.0000 -0.0014 -0.0014 0.0000
Ti43 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
Ti44 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
O45 0.0002 0.0002 0.0000 0.0014 0.0014 0.0000
O46 0.0002 -0.0002 -0.0000 0.0016 -0.0016 -0.0000
O47 -0.0002 0.0002 -0.0000 -0.0016 0.0016 -0.0000
O48 -0.0002 -0.0002 0.0000 -0.0014 -0.0014 0.0000
Ti49 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
Ti50 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
O51 0.0002 0.0002 -0.0000 0.0016 0.0016 -0.0000
O52 0.0002 -0.0002 0.0000 0.0016 -0.0016 0.0000
O53 -0.0002 0.0002 0.0000 -0.0016 0.0016 0.0000
O54 -0.0002 -0.0002 -0.0000 -0.0016 -0.0016 -0.0000
Ti55 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
Ti56 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
O57 0.0002 0.0002 -0.0000 0.0016 0.0016 -0.0000
O58 0.0002 -0.0002 0.0000 0.0016 -0.0016 0.0000
O59 -0.0002 0.0002 0.0000 -0.0016 0.0016 0.0000
O60 -0.0002 -0.0002 -0.0000 -0.0016 -0.0016 -0.0000
Ti61 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
Ti62 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
O63 0.0002 0.0002 -0.0000 0.0016 0.0016 -0.0000
O64 0.0002 -0.0002 0.0000 0.0016 -0.0016 0.0000
O65 -0.0002 0.0002 0.0000 -0.0016 0.0016 0.0000
O66 -0.0002 -0.0002 -0.0000 -0.0016 -0.0016 -0.0000
Ti67 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004
Ti68 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
O69 0.0002 0.0002 -0.0000 0.0016 0.0016 -0.0000
O70 0.0002 -0.0002 0.0000 0.0016 -0.0016 0.0000
O71 -0.0002 0.0002 0.0000 -0.0016 0.0016 0.0000
O72 -0.0002 -0.0002 -0.0000 -0.0016 -0.0016 -0.0000
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Ti1 2.262 6.561 2.074 10.898
Ti2 2.263 6.560 2.075 10.898
O3 1.262 2.853 0.003 4.118
O4 1.261 2.856 0.003 4.121
O5 1.261 2.856 0.003 4.121
O6 1.262 2.853 0.003 4.118
Ti7 2.262 6.561 2.074 10.898
Ti8 2.263 6.560 2.075 10.898
O9 1.262 2.853 0.003 4.118
O10 1.261 2.856 0.003 4.121
O11 1.261 2.856 0.003 4.121
O12 1.262 2.853 0.003 4.118
Ti13 2.262 6.561 2.074 10.898
Ti14 2.263 6.560 2.075 10.898
O15 1.262 2.853 0.003 4.118
O16 1.261 2.856 0.003 4.121
O17 1.261 2.856 0.003 4.121
O18 1.262 2.853 0.003 4.118
Ti19 2.262 6.561 2.074 10.898
Ti20 2.263 6.560 2.075 10.898
O21 1.262 2.853 0.003 4.118
O22 1.261 2.856 0.003 4.121
O23 1.261 2.856 0.003 4.121
O24 1.262 2.853 0.003 4.118
Ti25 2.262 6.561 2.074 10.898
Ti26 2.263 6.560 2.075 10.898
O27 1.262 2.853 0.003 4.118
O28 1.261 2.856 0.003 4.121
O29 1.261 2.856 0.003 4.121
O30 1.262 2.853 0.003 4.118
Ti31 2.262 6.561 2.074 10.898
Ti32 2.263 6.560 2.075 10.898
O33 1.262 2.853 0.003 4.118
O34 1.261 2.856 0.003 4.121
O35 1.261 2.856 0.003 4.121
O36 1.262 2.853 0.003 4.118
Ti37 2.262 6.561 2.074 10.898
Ti38 2.263 6.560 2.075 10.898
O39 1.262 2.853 0.003 4.118
O40 1.261 2.856 0.003 4.121
O41 1.261 2.856 0.003 4.121
O42 1.262 2.853 0.003 4.118
Ti43 2.262 6.561 2.074 10.898
Ti44 2.263 6.560 2.075 10.898
O45 1.262 2.853 0.003 4.118
O46 1.261 2.856 0.003 4.121
O47 1.261 2.856 0.003 4.121
O48 1.262 2.853 0.003 4.118
Ti49 2.262 6.561 2.074 10.898
Ti50 2.263 6.560 2.075 10.898
O51 1.262 2.853 0.003 4.118
O52 1.261 2.856 0.003 4.121
O53 1.261 2.856 0.003 4.121
O54 1.262 2.853 0.003 4.118
Ti55 2.262 6.561 2.074 10.898
Ti56 2.263 6.560 2.075 10.898
O57 1.262 2.853 0.003 4.118
O58 1.261 2.856 0.003 4.121
O59 1.261 2.856 0.003 4.121
O60 1.262 2.853 0.003 4.118
Ti61 2.262 6.561 2.074 10.898
Ti62 2.263 6.560 2.075 10.898
O63 1.262 2.853 0.003 4.118
O64 1.261 2.856 0.003 4.121
O65 1.261 2.856 0.003 4.121
O66 1.262 2.853 0.003 4.118
Ti67 2.262 6.561 2.074 10.898
Ti68 2.263 6.560 2.075 10.898
O69 1.262 2.853 0.003 4.118
O70 1.261 2.856 0.003 4.121
O71 1.261 2.856 0.003 4.121
O72 1.262 2.853 0.003 4.118
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
O3 -0.000 -0.000 -0.000 -0.000
O4 -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
Ti7 0.000 -0.000 0.000 0.000
Ti8 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
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
Ti19 0.000 -0.000 0.000 0.000
Ti20 -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
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
Ti31 0.000 -0.000 0.000 0.000
Ti32 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
O39 -0.000 0.000 0.000 -0.000
O40 -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
Ti43 0.000 -0.000 0.000 0.000
Ti44 -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
Ti49 0.000 0.000 -0.000 0.000
Ti50 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
Ti55 0.000 0.000 0.000 0.000
Ti56 0.000 -0.000 0.000 0.000
O57 -0.000 -0.000 0.000 -0.000
O58 -0.000 0.000 -0.000 0.000
O59 -0.000 0.000 -0.000 -0.000
O60 -0.000 -0.000 0.000 -0.000
Ti61 0.000 -0.000 0.000 0.000
Ti62 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
Ti67 0.000 0.000 0.000 0.000
Ti68 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 1.871 eV.
The valence band (spin 1, #288) maximum is located near (0.08 0.08 0.08), at -0.308 eV with respect to the Fermi level.
The conduction band (spin 1, #289) minimum is located near (0.08 0.08 0.08), at 1.563 eV with respect to the Fermi level.
The center of the gap is located at 0.627110 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
SUPERPOSITION OF ATOMIC CHARGE DENSITIES
=======================================
=========================================================
=========================================================
!!!! ERROR !!!!
=========================================================
Error with the charge density handling: One of the files was truncated or not readable
=========================================================
=========================================================
Job completed on Tue 04 March 2025 at 21:55:35 SAST after 10085 s (2:48:05)
Entire job completed on Tue 04 March 2025 at 21:55:40 SAST after 10090 s (2:48:10)
and running 2 tasks.