./Job.out output for 1: (Si)8 (Fd-3m) ~ Si (VASP)
Status:
finished
[Sat Sep 28 21:51:53 CST 2024] [MD] [warn] 'Starting MedeA Core 3.8.1'
MedeA version 3.8.1
#-------------------------------------------------------------------------------
# This calculation has 1 stage
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Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db
VASP 6 CALCULATION PROTOCOL:
============================
1. Geometry optimization (atom positions)
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 245.345 eV.
The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.5 per Angstrom, which leads to a 5x5x5 mesh.
This corresponds to actual k-spacings of 0.402 x 0.402 x 0.402 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using first order Methfessel-Paxton smearing with a width of 0.2 eV.
Other non-default parameters:
VASP version is for GPUs
Maximum iterations is 200
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Si PAW_PBE Si 05Jan2001
There are 10 symmetry-unique k-points
The plane wave cutoff is 245.34 eV
VASP energy: -10.754639 eV for Si2 primitive cell
Initial VASP energy: -10.754639 eV for Si2 primitive cell
Relaxation energy: 0.000000 eV gained after 1 optimization steps.
Electronic contributions:
Empirical Formula Conventional Cell
Si (Si)8
----------------- -----------------
VASP Energy -5.377319 -43.018556 eV
= -518.832 -4150.659 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 5.418630
b 5.418630
c 5.418630
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 159.099382 Ang^3
Density: 2.345 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: 2.600 GPa
= 26.001 kbar
XX YY ZZ YZ XZ XY
Stress: -2.600 -2.600 -2.600 0.000 0.000 0.000 GPa
= -26.001 -26.001 -26.001 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
----- -------- -------- -------- -------- -------- --------
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 0.719 0.947 0.062 1.728
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 0.566 eV.
The valence band (#4) maximum is located near (0.00 0.00 0.00), at -0.393 eV with respect to the Fermi level.
The conduction band (#5) minimum is located near (0.40 0.40 0.00), at 0.173 eV with respect to the Fermi level.
The center of the gap is located at -0.110403 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Job completed on Sat 28 September 2024 at 21:52:00 CST after 6 s (0:00:06)
Entire job completed on Sat 28 September 2024 at 21:52:00 CST after 6 s (0:00:06)
and running 1 tasks.