GENERAL INFO
Title:
/FASnBr3/pseudo-cubic/PBE SOC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/68356
Program:
vasp 5.4.4
Author:
Echeverria, Carlos
Formula:
CH5Br3N2Sn
Calculation type:
Single point
Functional:
PBE
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.04
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
54.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 6.402816174197857
b = 5.838823616901097
c = 5.938992430419243
α = 89.97
β = 90.0
γ = 89.31
Nuclei charge
Sn
14.000
Br
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
JOB
|
Gibbs energy:
-58.27999730
eV
E0:
-58.27999730
eV
E-fermi:
1.5372
eV
Eigenvalues
Spin alpha
Kpoint
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DOS
Atom selection
Description
Line
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Up
Down
Both
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s
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py
pz
px
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dxy
dyz
dz2
dxz
dx2
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f1
f2
f3
f4
f5
f6
f7
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Plot graphic
Wrong parameters
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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