./Job.out output for 593: M564-TS1-soek_(4940072_SO2_t_3991047)_se_TS1

Status: terminated

[Fri Sep 27 07:05:21 SAST 2024] [MD] [warn] 'Starting MedeA Core 3.7.0'
Opening the database
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
Nudged Elastic Band for mapping the minimum energy path between
the initial system M564-neb0_image02_iter63_CONTCAR.cif
and the final system M564-neb0_image04_iter63_CONTCAR.cif
with 5 intermediate images and a spring constant of 5 eV/Ang^2 and 1 refinement steps.
The image closest to a saddle point is allowed to climb up into the saddle point
if the largest force on an atom is smaller than 1.0 eV/Ang.

The initial images are created from specified systems.

In a second step, transition states are searched for all identified saddle points by the Elastic Band Methods.
In a last step, optimization of transition states by the RMM-DIIS algorithm is attempted.

Optimization parameters for the first step:
    Convergence: 1.0 eV/Ang
    Number of steps: 100
    Diagonal elements of the inverse Hessian are initially set to 0.001 Ang^2/eV.
------------------------------------------------------------------------

VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).

This is a spin-polarized magnetic calculation using 'accurate' precision
and a default planewave cutoff energy of 400.000 eV.

The electronic iterations convergence is 1.00E-05 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.

Explicit k-mesh of 3x3x1 used
This corresponds to actual k-spacings of 0.218 x 0.218 x 0.216 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Symmetry is not used, i.e. the k-point set is not reduced and symmetrizations do not occur.

Using first order Methfessel-Paxton smearing with a width of 0.05 eV.

Other non-default parameters:
	Extrafine augmentation grid for accurate forces is TRUE
	Extra input is GGA = PE

NCORE = 16

NPAR = 8

EDIFFG = -1.0e-02

SYSTEM = 1

PREC = Accurate

ENCUT = 400.000

IBRION = -1

NSW = 0

ISIF = 2

NELMIN = 2

EDIFF = 1.0e-05

VOSKOWN = 1

NBLOCK = 1

ISYM = 0

NELM = 200

ALGO = Fast (Davidson and RMM-DIIS)

IVDW = 12

VDW_S6 = 1.000

VDW_S8 = 0.7875

VDW_A1 = 0.4289

VDW_A2 = 4.4407

ISPIN = 2

INIWAV = 1

ISTART = 0

ICHARG = 2

LWAVE = .FALSE.

LCHARG = .FALSE.

ADDGRID = .TRUE.

ISMEAR = 1

SIGMA = 0.05

LREAL = .FALSE.

LSCALAPACK = .FALSE.

RWIGS = 1.30 1.02 0.32 0.73

NWRITE = 2

POTIM = 0.1

IDIPOL = 3

LDIPOL = .TRUE.
	Do not use symmetry is TRUE
	Smearing width is 0.05 eV
==========================================

Using version 4.0 GGA-PBE / PAW potentials:
	Pt             	  PAW_PBE Pt 04Feb2005                   
	H              	  PAW_PBE H 15Jun2001                    
	O              	  PAW_PBE O 08Apr2002                    
	S              	  PAW_PBE S 06Sep2000                    

Error:
VASP failed. Please check neb0_image00_VASP.out and neb0_image00_OUTCAR.out for the reason.
    while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
    (object "::parser0" method "::VASP6::Parser::OUTCAR" body line 36)
    invoked from within
"$parser OUTCAR "${label}_OUTCAR.out""



Error:
VASP failed. Please check neb0_image06_VASP.out and neb0_image06_OUTCAR.out for the reason.
    while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
    (object "::parser1" method "::VASP6::Parser::OUTCAR" body line 36)
    invoked from within
"$parser OUTCAR "${label}_OUTCAR.out""



Total and image energies below are given with respect to the energy of the initial boundary image in kJ/mol per cell