GENERAL INFO
Title:
/MASnX3/MASnCl3/Cubic PBEsol
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/66876
Program:
vasp 6.3.0
Author:
Echeverria, Carlos
Formula:
CH6Cl3NSn
Calculation type:
Single point
Functional:
PBEsol
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.02
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
50.0000
EDIFF:
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 5.587014765529766
b = 5.503202278944531
c = 5.5486345138649344
α = 91.84
β = 96.63
γ = 95.53
Nuclei charge
Sn
14.000
Cl
7.000
C
4.000
N
5.000
H
1.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Gamma
6
6
6
0
0
0
JOB
|
Gibbs energy:
-56.06646401
eV
E0:
-56.06646401
eV
dE:
0.00009371432
eV
E-fermi:
2.2153
eV
Eigenvalues
Spin alpha
Kpoint
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Spin beta
Kpoint
1
2
3
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5
6
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DOS
Atom selection
Description
Line
Spin
Up
Down
Both
Orbital selection
Select all
Deselect all
s
Select p
Deselect p
py
pz
px
Select d
Deselect d
dxy
dyz
dz2
dxz
dx2
Select f
Deselect f
f1
f2
f3
f4
f5
f6
f7
Add new line
Remove line
Plot graphic
Wrong parameters
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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