/Surface/Non-Strecker/(021)/Optimizations H2CO

Title:	/Surface/Non-Strecker/(021)/Optimizations H2CO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477195
Program:	vasp 6.4.3
Author:	Mates Torres, Eric
Formula:	CH2Mg64O129Si32
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:	1420.0000
EDIFF:
POTIM:	0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 9.57798
b = 15.8062
c = 39.0153
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


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

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-1561.03491419	eV
E0:	-1561.03491186	eV
dE:	0.000002944553	eV
E-fermi:	-0.6144	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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