Elastic constants for Tetragonal, Orthorombic and Rhomdohedra structure
Posted: Tue May 13, 2014 4:37 pm
Hi All,
I wanna know how I can calculate elastic constants for some tetragonal, rhomhedra and orthorombic crystal structures (C11,C12,C13,..) from DFPT calculation?
Everbody knows a=b=/c for tetragonal structure or a=/b=/c for orthorombic structure.
My POSCAR file is :
Tetragonal xxxx
1.00
3.9781 0.000 0.000
0.000 3.978 0.000
0.0000 0.000 4.066
1 1 3
Direct
0.00 0.00 -0.068
0.50 0.50 0.446
0.50 0.50 0.902
0.00 0.50 0.413
0.50 0.00 0.413
My INCAR file is,
SYSTEM = xxx
ENCUT = 520
PREC = H
EDIFF = 1.E-04
ALGO = FAST
ICHARG = 2
EDIFFG = -0.01
LREAL = F
LWAVE = F
LCHARG = F
IBRION = 6
ISIF = 4
NSW = 30
NFREE = 4
I've found some values that incompatible parameters compared litraruture and other theoretical ones
Could you fix the problem, where I am wrong?
Thank you advance! :O
I wanna know how I can calculate elastic constants for some tetragonal, rhomhedra and orthorombic crystal structures (C11,C12,C13,..) from DFPT calculation?
Everbody knows a=b=/c for tetragonal structure or a=/b=/c for orthorombic structure.
My POSCAR file is :
Tetragonal xxxx
1.00
3.9781 0.000 0.000
0.000 3.978 0.000
0.0000 0.000 4.066
1 1 3
Direct
0.00 0.00 -0.068
0.50 0.50 0.446
0.50 0.50 0.902
0.00 0.50 0.413
0.50 0.00 0.413
My INCAR file is,
SYSTEM = xxx
ENCUT = 520
PREC = H
EDIFF = 1.E-04
ALGO = FAST
ICHARG = 2
EDIFFG = -0.01
LREAL = F
LWAVE = F
LCHARG = F
IBRION = 6
ISIF = 4
NSW = 30
NFREE = 4
I've found some values that incompatible parameters compared litraruture and other theoretical ones
Could you fix the problem, where I am wrong?
Thank you advance! :O