./Job.out output for 261: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
[Fri Sep 13 08:17:46 CDT 2024] [MD] [warn] 'Starting MedeA Core 3.9.1'
MedeA version 3.9.1
#-------------------------------------------------------------------------------
# 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. Single point calculation
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 'standard 500' precision
and a default planewave cutoff energy of 500.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Damped molecular dynamics algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.5 per Angstrom, which leads to a 3x3x3 mesh.
This corresponds to actual k-spacings of 0.349 x 0.349 x 0.349 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:
Delay each start is TRUE
File return is All files
Number of bands is 75
Maximum iterations is 900
Initial delay of SCF is 2
Time step size is 0.2
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 10.389026
b 10.389026
c 10.389026
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 1121.306835 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Cs0 0.2500 0.2500 0.2500
In1 0.0000 0.0000 0.0000
Ag2 0.5000 0.5000 0.5000
Cl3 0.2439 0.5000 0.5000
Using Version 54 GGA-PBE / PAW potentials:
Cs sv PAW_PBE Cs_sv 08Apr2002
In d PAW_PBE In_d 06Sep2000
Ag PAW_PBE Ag 02Apr2005
Cl PAW_PBE Cl 06Sep2000
There are 4 symmetry-unique k-points
The plane wave cutoff is 500.00 eV
VASP energy: -31.719815 eV for Cs2AgInCl6 primitive cell
Electronic contributions:
Empirical Formula Conventional Cell
Cs2AgInCl6 (Cs2AgInCl6)4
----------------- -----------------
VASP Energy -31.719815 -126.879261 eV
= -3060.496 -12241.985 kJ/mol
Density: 4.154 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: 2.347 GPa
= 23.469 kbar
XX YY ZZ YZ XZ XY
Stress: -2.347 -2.347 -2.347 -0.000 -0.000 -0.000 GPa
= -23.469 -23.469 -23.469 -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.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Cs0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
In1 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
Cl3 -0.0024 0.0000 0.0000 -0.0247 0.0000 0.0000 maximum gradient = 0.0247
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Cs0 1.994 5.856 0.236 8.085
In1 0.628 0.539 9.924 11.091
Ag2 0.162 0.130 9.086 9.378
Cl3 1.325 2.834 0.009 4.167
Total magnetic moment: 0.0002 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Cs0 0.000 0.000 0.000 0.000
In1 0.000 0.000 -0.000 0.000
Ag2 0.000 0.000 -0.000 -0.000
Cl3 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 0.912 eV.
The valence band (spin 1, #42) maximum is located near (0.00 0.00 0.00), at -0.166 eV with respect to the Fermi level.
The conduction band (spin 1, #43) minimum is located near (0.00 0.00 0.00), at 0.745 eV with respect to the Fermi level.
The center of the gap is located at 0.289314 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Job completed on Fri 13 September 2024 at 08:18:18 CDT after 30 s (0:00:30)
Entire job completed on Fri 13 September 2024 at 08:18:18 CDT after 31 s (0:00:31)
and running 1 tasks.