/Surface/Strecker/Optimizations TS1_S

Title:	/Surface/Strecker/Optimizations TS1_S
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477171
Program:	vasp 6.4.3
Author:	Mates Torres, Eric
Formula:	CH5Mg48NO97Si24
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
NELECT:	1076.0000
EDIFF:
POTIM:	0.0300

ATOM INFO

Atomic coordinates [Å]

Images :

Cell parameters:


a = 12.03036
b = 14.0301
c = 31.4948
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Mg	8.000
O	6.000
Si	4.000
C	4.000
H	1.000
O	6.000
N	5.000
H	1.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Energies

# Image	E0 (eV)	ΔE
00	-1194.26332757	0
01	-1194.2784495	-0.01512193
02	-1194.20124007	0.0620875
03	-1193.69351815	0.56980942
04	-1194.57420411	-0.31087654
05	-1194.52743374	-0.26410617

Structure

Symmetry:

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Report data

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