./Job.out output for 264: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
[Fri Sep 13 11:29:58 CDT 2024] [MD] [warn] 'Starting MedeA Core 3.9.1'
MedeA version 3.9.1
#-------------------------------------------------------------------------------
# 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. Single point calculation
VASP parameters
===============
This is a calculation based on the meta-GGA density functional MBJLDA for describing the interactions.
Due to magnetic moments in the model, this is a spin-polarized magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 262.472 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.
==========================================
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 4.0 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 262.47 eV
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 2.253 eV.
The valence band (spin 1, #42) maximum is located near (0.00 0.00 0.00), at -0.164 eV with respect to the Fermi level.
The conduction band (spin 1, #43) minimum is located near (0.00 0.00 0.00), at 2.089 eV with respect to the Fermi level.
The center of the gap is located at 0.962779 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 11:31:35 CDT after 95 s (0:01:35)
Entire job completed on Fri 13 September 2024 at 11:31:35 CDT after 96 s (0:01:36)
and running 1 tasks.