[Fri Sep 13 11:28:22 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 density functional theory and the GGA-PBE exchange-correlation functional 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 Normal (blocked Davidson) 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

   VASP energy:             -31.695147 eV for Cs2AgInCl6 primitive cell

Electronic contributions:
                          Empirical Formula Conventional Cell
                            Cs2AgInCl6   (Cs2AgInCl6)4
                          ----------------- -----------------
              VASP Energy         -31.695147     -126.780587 eV
                        =       -3058.116      -12232.464 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:     1.237 GPa
               =    12.372 kbar

                      XX        YY        ZZ        YZ        XZ        XY
         Stress:    -1.237    -1.237    -1.237    -0.000     0.000    -0.000 GPa
               =   -12.372   -12.372   -12.372    -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         -0.0040   0.0000   0.0000	  -0.0414   0.0000  -0.0000   maximum gradient = 0.0414

Atomic partial charges (electron charges):
	Atom           s        p        d     total 
	-----      -------- -------- -------- --------
	Cs0           1.994    5.856    0.235    8.085
	In1           0.629    0.540    9.926   11.095
	Ag2           0.162    0.130    9.089    9.381
	Cl3           1.326    2.839    0.008    4.174

Total magnetic moment: 0.0000 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 0.900 eV.
	   The valence band (spin 2, #42) maximum is located near (0.00 0.00 0.00), at -0.167 eV with respect to the Fermi level.
	The conduction band (spin 2, #43) minimum is located near (0.00 0.00 0.00), at  0.733 eV with respect to the Fermi level.
	The center of the gap is located at 0.283056 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 11:28:59 CDT after 35 s (0:00:35)


Entire job completed on Fri 13 September 2024 at 11:28:59 CDT after 36 s (0:00:36)
and running 1 tasks.