wrong elstic constans of diamone
Posted: Sun Mar 28, 2010 11:19 am
I found the elastic constants and bulk modules of diamond is wrong by a VASP job
the input files below
==========================
SYSTEM = Di
ICHARG = 2
ENCUT = 700
ISMEAR = -5
IBRION = 6
NSW = 10111
ISIF = 4
EDIFF = 0.00000001
NFREE = 2
LCHARG = F
LWAVE = F
POTIM = 0.015
=================================
K
0
M
15 15 15
0 0 0
=============================
here are some outputs:
===================================
TOTAL ELASTIC MODULI (kBar)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
XX 11070.1035 1500.6893 1500.6893 0.0000 0.0000 0.0000
YY 1500.6893 11070.1035 1500.6893 0.0000 0.0000 0.0000
ZZ 1500.6893 1500.6893 11070.1035 0.0000 0.0000 0.0000
XY 0.0000 0.0000 0.0000 5911.9935 0.0000 0.0000
YZ 0.0000 0.0000 0.0000 0.0000 5911.9935 0.0000
ZX 0.0000 0.0000 0.0000 0.0000 0.0000 5911.9935
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple cubic cell.
ALAT = 3.5329679502
Lattice vectors:
A1 = ( 3.5329679502, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 3.5329679502, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 3.5329679502)
Subroutine PRICEL returns following result:
LATTYP: Found a face centered cubic cell.
ALAT = 3.5329679502
Lattice vectors:
A1 = ( 1.7664839751, 1.7664839751, 0.0000000000)
A2 = ( 1.7664839751, 0.0000000000, -1.7664839751)
A3 = ( 0.0000000000, 1.7664839751, -1.7664839751)
4 primitive cells build up your supercell.
========================================
<span class='smallblacktext'>[ Edited ]</span>
the input files below
==========================
SYSTEM = Di
ICHARG = 2
ENCUT = 700
ISMEAR = -5
IBRION = 6
NSW = 10111
ISIF = 4
EDIFF = 0.00000001
NFREE = 2
LCHARG = F
LWAVE = F
POTIM = 0.015
=================================
K
0
M
15 15 15
0 0 0
=============================
here are some outputs:
===================================
TOTAL ELASTIC MODULI (kBar)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
XX 11070.1035 1500.6893 1500.6893 0.0000 0.0000 0.0000
YY 1500.6893 11070.1035 1500.6893 0.0000 0.0000 0.0000
ZZ 1500.6893 1500.6893 11070.1035 0.0000 0.0000 0.0000
XY 0.0000 0.0000 0.0000 5911.9935 0.0000 0.0000
YZ 0.0000 0.0000 0.0000 0.0000 5911.9935 0.0000
ZX 0.0000 0.0000 0.0000 0.0000 0.0000 5911.9935
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple cubic cell.
ALAT = 3.5329679502
Lattice vectors:
A1 = ( 3.5329679502, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 3.5329679502, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 3.5329679502)
Subroutine PRICEL returns following result:
LATTYP: Found a face centered cubic cell.
ALAT = 3.5329679502
Lattice vectors:
A1 = ( 1.7664839751, 1.7664839751, 0.0000000000)
A2 = ( 1.7664839751, 0.0000000000, -1.7664839751)
A3 = ( 0.0000000000, 1.7664839751, -1.7664839751)
4 primitive cells build up your supercell.
========================================
<span class='smallblacktext'>[ Edited ]</span>