GENERAL INFO
Title:
/CsSnBr3/cubic/PBE SOC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/68326
Program:
vasp 5.4.4
Author:
Echeverria, Carlos
Formula:
Br3CsSn
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:
44.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 5.832823686
b = 5.832823686
c = 5.832823686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cs
9.000
Sn
14.000
Br
7.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-17.26785821
eV
E0:
-17.26785425
eV
E-fermi:
2.3511
eV
Eigenvalues
Spin alpha
Kpoint
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DOS
Atom selection
Description
Line
Spin
Up
Down
Both
Orbital selection
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s
Select p
Deselect p
py
pz
px
Select d
Deselect d
dxy
dyz
dz2
dxz
dx2
Select f
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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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Image 00
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