./Job_elements.out output for 45: Energy of formation TMOS (re-do job_930)
Status:
finished
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-07 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.2 per Angstrom, which leads to a 2x2x2 mesh.
This corresponds to actual k-spacings of 0.314 x 0.314 x 0.314 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using the linear-tetrahedron method with Bloechl corrections to the energy.
Other non-default parameters:
VASP version is for GPUs
Maximum iterations is 800
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
C PAW_PBE C 08Apr2002
There are 145 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -18.196661 eV for C2 primitive cell
Initial VASP energy: -18.196433 eV for C2 primitive cell
Relaxation energy: -0.000228 eV gained after 3 optimization steps.
Electronic contributions:
Empirical Formula Conventional Cell
C (C)8
----------------- -----------------
VASP Energy -9.098331 -72.786646 eV
= -877.855 -7022.842 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 3.566720 -0.004351 3.562369 -0.1
b 3.566720 -0.004351 3.562369 -0.1
c 3.566720 -0.004351 3.562369 -0.1
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 45.373998 954.626002 1000.0000002103.9
Density: 3.529 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: 40.981 MPa
= 409.811 bar
XX YY ZZ YZ XZ XY
Stress: -40.981 -40.981 -40.981 0.000 -0.000 -0.000 MPa
= -409.811 -409.811 -409.811 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
----- -------- -------- -------- -------- -------- --------
C 0.6250 0.6250 0.6250 0.3750 0.3750 0.3750
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
C 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
C 0.666 1.474 0.038 2.178
Analysis of the electronic structure:
The system is an insulator with an indirect gap of 4.120 eV.
The valence band (#4) maximum is located near (0.00 0.00 0.00), at -4.121 eV with respect to the Fermi level.
The conduction band (#5) minimum is located near (0.38 0.38 0.00), at -0.000 eV with respect to the Fermi level.
The center of the gap is located at -2.060377 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Reference energy for C: -879.75224967452471 kJ/mol,
which is calculated from the total energy per atom of diamond by subtracting 1.897 kJ/mol
phase transition energy to obtain the total energy per atom of graphite.
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-07 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 2.0 per Angstrom, which leads to a 2x2x2 mesh.
This corresponds to actual k-spacings of 0.314 x 0.314 x 0.314 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using Fermi smearing with a width of 0.00005 eV.
Other non-default parameters:
VASP version is for GPUs
Maximum iterations is 800
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
H PAW_PBE H 15Jun2001
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -6.758749 eV for H2 cell
Initial VASP energy: -6.758724 eV for H2 cell
Relaxation energy: -0.000025 eV gained after 3 optimization steps.
Electronic contributions:
Empirical Formula Cell
H (H)2
----------------- -----------------
VASP Energy -3.379374 -6.758749 eV
= -326.060 -652.120 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 10.000000 0.000000 10.000000 0.0
b 10.000000 0.000000 10.000000 0.0
c 10.000000 0.000000 10.000000 0.0
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 1000.000000 0.000000 1000.000000 0.0
Density: 0.003 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: -21.278 MPa
= -212.784 bar
XX YY ZZ YZ XZ XY
Stress: 19.434 19.434 24.967 0.000 -0.000 -0.000 MPa
= 194.343 194.343 249.666 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
----- -------- -------- -------- -------- -------- --------
H 0.0000 0.0000 0.4625 0.0000 0.0000 0.4625
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
H 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 maximum gradient = 0.0002
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
H 0.157 0.001 0.000 0.158
Analysis of the electronic structure:
The system is an insulator with a direct gap of 10.130 eV.
The valence band (#1) maximum is located near (0.00 0.00 0.00), at -0.026 eV with respect to the Fermi level.
The conduction band (#2) minimum is located near (0.00 0.00 0.00), at 10.104 eV with respect to the Fermi level.
The center of the gap is located at 5.038727 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Reference energy for H: -326.0599815284761 kJ/mol
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-07 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 2.0 per Angstrom, which leads to a 2x2x2 mesh.
This corresponds to actual k-spacings of 0.314 x 0.314 x 0.314 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using Fermi smearing with a width of 0.00005 eV.
Other non-default parameters:
VASP version is for GPUs
Maximum iterations is 800
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
O PAW_PBE O 08Apr2002
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -9.847163 eV for O2 cell
Initial VASP energy: -9.847163 eV for O2 cell
Relaxation energy: -0.000000 eV gained after 1 optimization steps.
Electronic contributions:
Empirical Formula Cell
O (O)2
----------------- -----------------
VASP Energy -4.923581 -9.847163 eV
= -475.053 -950.107 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 10.000000 0.000000 10.000000 0.0
b 10.000000 0.000000 10.000000 0.0
c 10.000000 0.000000 10.000000 0.0
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 1000.000000 0.000000 1000.000000 0.0
Density: 0.053 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: -240.969 MPa
= -2.410 kbar
XX YY ZZ YZ XZ XY
Stress: 261.531 261.531 199.847 -0.000 0.000 -0.000 MPa
= 2.615 2.615 1.998 -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
----- -------- -------- -------- -------- -------- --------
O 0.5000 0.5000 0.4383 0.5000 0.5000 0.4383
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
O 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0054 maximum gradient = 0.0054
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
O 1.312 2.688 0.035 4.034
Total magnetic moment: 2.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
O 0.014 0.706 0.002 0.723
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 2.272 eV.
The valence band (spin 1, #7) maximum is located near (0.00 0.00 0.00), at -0.078 eV with respect to the Fermi level.
The conduction band (spin 2, #6) minimum is located near (0.00 0.00 0.00), at 2.195 eV with respect to the Fermi level.
The center of the gap is located at 1.058493 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Reference energy for O: -475.05326907887104 kJ/mol
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-07 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.2 per Angstrom, which leads to a 2x2x2 mesh.
This corresponds to actual k-spacings of 0.314 x 0.314 x 0.314 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using the linear-tetrahedron method with Bloechl corrections to the energy.
Other non-default parameters:
VASP version is for GPUs
Maximum iterations is 800
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Si PAW_PBE Si 05Jan2001
There are 56 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -10.849786 eV for Si2 primitive cell
Initial VASP energy: -10.840536 eV for Si2 primitive cell
Relaxation energy: -0.009250 eV gained after 3 optimization steps.
Electronic contributions:
Empirical Formula Conventional Cell
Si (Si)8
----------------- -----------------
VASP Energy -5.424893 -43.399143 eV
= -523.422 -4187.380 kJ/mol
Cell parameters:
Parameter Original change Final %
---------- ------------ ---------- ------------ -----
a 5.418630 0.049776 5.468406 0.9
b 5.418630 0.049776 5.468406 0.9
c 5.418630 0.049776 5.468406 0.9
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 159.099382 840.900618 1000.000000 528.5
Density: 2.282 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: 1.731 MPa
= 17.308 bar
XX YY ZZ YZ XZ XY
Stress: -1.731 -1.731 -1.731 0.000 -0.000 -0.000 MPa
= -17.308 -17.308 -17.308 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
----- -------- -------- -------- -------- -------- --------
Si 0.6250 0.6250 0.6250 0.3750 0.3750 0.3750
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Si 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Si 0.725 0.920 0.060 1.705
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 0.637 eV.
The valence band (#4) maximum is located near (0.00 0.00 0.00), at -0.000 eV with respect to the Fermi level.
The conduction band (#5) minimum is located near (0.45 0.45 0.00), at 0.636 eV with respect to the Fermi level.
The center of the gap is located at 0.318106 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.