GENERAL INFO
Title:
/ini_data_source/Cu/bulk_MD 300K_hcp2_222
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/282289
Program:
vasp 5.4.4
Author:
Lian, Zan
Formula:
Cu16
Calculation type:
Ab-Initio Molecular Dynamics
Functional:
PBE
Shell type:
Closed shell (ISPIN 1)
Temperature:
300.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.03
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
176.0000
ENCUT:
450.00
EDIFF:
0.1E-05
EDIFFG:
0.1E-04
POTIM:
3.0000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 5.107777704001137
b = 5.107777720188546
c = 8.404397382
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu
11.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Gamma
9
9
4
0.0
0.0
0.0
JOB
|
Energies
Step
Free
ΔE
Max. force
No entropy
e0
Fermi
Eigenvalues
Spin alpha
Kpoint
1
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Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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Image 00
Molecular dynamics
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