[Wed Jul 23 23:21:04 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1'
MedeA version 3.8.1

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#                This calculation has 1 stage
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Stage 1: VASP 6
	  

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#                Running the calculation
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Stage 1: VASP 6
Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db


VASP 6 CALCULATION PROTOCOL:
============================
1. Geometry optimization (atom positions, unit cell shape, unit cell volume)


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 400.000 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 3x3x2 mesh.
This corresponds to actual k-spacings of 0.421 x 0.421 x 0.454 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
==========================================

Using version 4.0 GGA-PBE / PAW potentials:
	Si             	  PAW_PBE Si 05Jan2001                   
	O              	  PAW_PBE O 08Apr2002                    

There are 6 symmetry-unique k-points
The plane wave cutoff is 400.00 eV

   VASP energy:             -95.174408 eV for Si4O8 cell

   Initial VASP energy:     -94.937808 eV for Si4O8 cell
   Relaxation energy:        -0.236600 eV gained after 28 optimization steps.

Electronic contributions:
                          Empirical Formula          Cell
                                  SiO2         (SiO2)4
                          ----------------- -----------------
              VASP Energy         -23.793602      -95.174408 eV
                        =       -2295.733       -9182.932 kJ/mol

Cell parameters:
 Parameter   Original     change      Final       %
---------- ------------ ---------- ------------ -----
         a     4.971700  -0.099186     4.872514  -2.0
         b     4.971700  -0.099186     4.872514  -2.0
         c     6.922300  -0.213560     6.708740  -3.1
     alpha    90.000000   0.000000    90.000000   0.0
      beta    90.000000   0.000000    90.000000   0.0
     gamma    90.000000   0.000000    90.000000   0.0

    Volume   171.104033 -11.829219   159.274814  -6.9

        Density:     2.506 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:    40.942 MPa
               =   409.417 bar

                      XX        YY        ZZ        YZ        XZ        XY
         Stress:   -38.715   -38.715   -45.395    -0.000    -0.000    -0.000 MPa
               =  -387.150  -387.150  -453.951    -0.000    -0.000    -0.000 bar
   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
	-----      -------- -------- --------      -------- -------- --------
	Si1          0.3003   0.3003   0.0000        0.3166   0.3166   0.0000
	O1           0.2392   0.1044   0.1787        0.2319   0.1379   0.1955

Analytic Derivatives:
	Atom         Derivatives fractional      Derivatives Cartesian (eV/Ang)
	-----      -------- -------- --------    -------- -------- --------
	Si1         -0.0004  -0.0004   0.0000	  -0.0020  -0.0020  -0.0000
	O1           0.0017  -0.0025  -0.0006	   0.0083  -0.0125  -0.0039   maximum gradient = 0.0155

Atomic partial charges (electron charges):
	Atom           s        p        d     total 
	-----      -------- -------- -------- --------
	Si1           0.623    0.984    0.514    2.122
	O1            1.235    2.991    0.006    4.232

Analysis of the electronic structure:
	The system is an insulator with a direct gap of 5.712 eV.
	   The valence band (#32) maximum is located near (0.00 0.00 0.00), at 0.067 eV with respect to the Fermi level.
	The conduction band (#33) minimum is located near (0.00 0.00 0.00), at  5.780 eV with respect to the Fermi level.
	The center of the gap is located at 2.923401 eV with respect to the Fermi level.
	The Fermi energy is used as the zero of the energy scale.

Job completed on Wed 23 July 2025 at 23:21:44 CST after 39 s (0:00:39)


Entire job completed on Wed 23 July 2025 at 23:21:44 CST after 39 s (0:00:39)
and running 1 tasks.