./Job.out output for 782: test-36
Status:
finished
[Tue Dec 03 17:13:30 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'
MedeA version 3.6.0
#-------------------------------------------------------------------------------
# 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. 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 249.844 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 2x2x2 mesh.
This corresponds to actual k-spacings of 0.386 x 0.386 x 0.386 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.
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Ag PAW_PBE Ag 02Apr2005
There are 4 symmetry-unique k-points
The plane wave cutoff is 249.84 eV
VASP energy: -86.160048 eV for Ag32 cell
Initial VASP energy: -86.160048 eV for Ag32 cell
Relaxation energy: -0.000000 eV gained after 1 optimization steps.
Electronic contributions:
Empirical Formula Cell
Ag (Ag)32
----------------- -----------------
VASP Energy -2.692502 -86.160048 eV
= -259.787 -8313.179 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 8.142000
b 8.142000
c 8.142000
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 539.750839 Ang^3
Density: 10.619 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: 2.144 GPa
= 21.443 kbar
XX YY ZZ YZ XZ XY
Stress: -2.144 -2.144 -2.144 -0.000 -0.000 -0.000 GPa
= -21.443 -21.443 -21.443 -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
----- -------- -------- -------- -------- -------- --------
Ag1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Ag2 0.0000 0.2500 0.2500 0.0000 0.2500 0.2500
Ag3 0.2500 0.0000 0.2500 0.2500 0.0000 0.2500
Ag4 0.2500 0.2500 0.0000 0.2500 0.2500 0.0000
Ag5 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000
Ag6 0.0000 0.2500 0.7500 0.0000 0.2500 0.7500
Ag7 0.2500 0.0000 0.7500 0.2500 0.0000 0.7500
Ag8 0.2500 0.2500 0.5000 0.2500 0.2500 0.5000
Ag9 0.0000 0.5000 0.0000 0.0000 0.5000 0.0000
Ag10 0.0000 0.7500 0.2500 0.0000 0.7500 0.2500
Ag11 0.2500 0.5000 0.2500 0.2500 0.5000 0.2500
Ag12 0.2500 0.7500 0.0000 0.2500 0.7500 0.0000
Ag13 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000
Ag14 0.0000 0.7500 0.7500 0.0000 0.7500 0.7500
Ag15 0.2500 0.5000 0.7500 0.2500 0.5000 0.7500
Ag16 0.2500 0.7500 0.5000 0.2500 0.7500 0.5000
Ag17 0.5000 0.0000 0.0000 0.5000 0.0000 0.0000
Ag18 0.5000 0.2500 0.2500 0.5000 0.2500 0.2500
Ag19 0.7500 0.0000 0.2500 0.7500 0.0000 0.2500
Ag20 0.7500 0.2500 0.0000 0.7500 0.2500 0.0000
Ag21 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000
Ag22 0.5000 0.2500 0.7500 0.5000 0.2500 0.7500
Ag23 0.7500 0.0000 0.7500 0.7500 0.0000 0.7500
Ag24 0.7500 0.2500 0.5000 0.7500 0.2500 0.5000
Ag25 0.5000 0.5000 0.0000 0.5000 0.5000 0.0000
Ag26 0.5000 0.7500 0.2500 0.5000 0.7500 0.2500
Ag27 0.7500 0.5000 0.2500 0.7500 0.5000 0.2500
Ag28 0.7500 0.7500 0.0000 0.7500 0.7500 0.0000
Ag29 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
Ag30 0.5000 0.7500 0.7500 0.5000 0.7500 0.7500
Ag31 0.7500 0.5000 0.7500 0.7500 0.5000 0.7500
Ag32 0.7500 0.7500 0.5000 0.7500 0.7500 0.5000
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Ag1 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ag2 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ag3 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ag4 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ag5 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ag6 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ag7 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
Ag8 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ag9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Ag10 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
Ag11 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ag12 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
Ag13 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ag14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Ag15 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ag16 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ag17 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
Ag18 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
Ag19 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ag20 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
Ag21 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ag22 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
Ag23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Ag24 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ag25 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ag26 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ag27 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
Ag28 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
Ag29 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ag30 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
Ag31 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ag32 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Ag1 0.330 0.232 8.915 9.477
Ag2 0.330 0.232 8.915 9.477
Ag3 0.330 0.232 8.915 9.477
Ag4 0.330 0.232 8.915 9.477
Ag5 0.330 0.232 8.915 9.477
Ag6 0.330 0.232 8.915 9.477
Ag7 0.330 0.232 8.915 9.477
Ag8 0.330 0.232 8.915 9.477
Ag9 0.330 0.232 8.915 9.477
Ag10 0.330 0.232 8.915 9.477
Ag11 0.330 0.232 8.915 9.477
Ag12 0.330 0.232 8.915 9.477
Ag13 0.330 0.232 8.915 9.477
Ag14 0.330 0.232 8.915 9.477
Ag15 0.330 0.232 8.915 9.477
Ag16 0.330 0.232 8.915 9.477
Ag17 0.330 0.232 8.915 9.477
Ag18 0.330 0.232 8.915 9.477
Ag19 0.330 0.232 8.915 9.477
Ag20 0.330 0.232 8.915 9.477
Ag21 0.330 0.232 8.915 9.477
Ag22 0.330 0.232 8.915 9.477
Ag23 0.330 0.232 8.915 9.477
Ag24 0.330 0.232 8.915 9.477
Ag25 0.330 0.232 8.915 9.477
Ag26 0.330 0.232 8.915 9.477
Ag27 0.330 0.232 8.915 9.477
Ag28 0.330 0.232 8.915 9.477
Ag29 0.330 0.232 8.915 9.477
Ag30 0.330 0.232 8.915 9.477
Ag31 0.330 0.232 8.915 9.477
Ag32 0.330 0.232 8.915 9.477
Analysis of the electronic structure:
The system is a metal. The Fermi energy is located in the band interval (#168 - #192)
spanning the energy interval (-0.265:1.305)eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Job completed on Tue 03 December 2024 at 17:13:59 CST after 21 s (0:00:21)
Entire job completed on Tue 03 December 2024 at 17:13:59 CST after 25 s (0:00:25)
and running 1 tasks.