MD(molecular dynamics
Posted: Tue Mar 10, 2009 2:08 am
Hello
I calculate dissociation of H2O molecule adsorbed on Si(001)_2x1 surface : Molecular dynamics.
I have three questions.
One, This is my INCAR file. Is this correct?
system = a-SiO2
ALGO = FAST
ISMEAR = -2
SIGMA = 0.05
LREAL = T
PREC = High
ISTART = 0
!EDIFF = 1e-8
!EDIFFG = 1e-7
!NBANDS = 30
TEBEG = 1916.67
ENCUT = 500
LWAVE = .FALSE.
LCHARGE = .FALSE.
LVTOT = .FALSE.
Ionic relaxation
NSW = 1000
ISIF = 2
IBRION = 0
NFREE = 10 ! number of DIIS vectors to save
POTIM = 1
Especially I don't know, how select TEBEG and TEEND.
In advance I use methods that " Tsoll x (Nions-1)/Nions "
Two, I apply velocity to H2O. But the job is not calculate. So, I see the stdout.log
and I find error.
"ERROR FEXCP : supplied Exchange-correletion table is too small, maximal index: 21749"
What is means?
Three, I calculate MD(Molecular Dynamics). But always expose same warning
Warning
"VASP found 36 degrees of freedom
the temperature will equal 2*E(kin)/(degrees of freedom)
this differs from previous releases, where T was 2*E(kin)/(3NIONS).
The new definitions is more consistent"
What is means?
I calculate dissociation of H2O molecule adsorbed on Si(001)_2x1 surface : Molecular dynamics.
I have three questions.
One, This is my INCAR file. Is this correct?
system = a-SiO2
ALGO = FAST
ISMEAR = -2
SIGMA = 0.05
LREAL = T
PREC = High
ISTART = 0
!EDIFF = 1e-8
!EDIFFG = 1e-7
!NBANDS = 30
TEBEG = 1916.67
ENCUT = 500
LWAVE = .FALSE.
LCHARGE = .FALSE.
LVTOT = .FALSE.
Ionic relaxation
NSW = 1000
ISIF = 2
IBRION = 0
NFREE = 10 ! number of DIIS vectors to save
POTIM = 1
Especially I don't know, how select TEBEG and TEEND.
In advance I use methods that " Tsoll x (Nions-1)/Nions "
Two, I apply velocity to H2O. But the job is not calculate. So, I see the stdout.log
and I find error.
"ERROR FEXCP : supplied Exchange-correletion table is too small, maximal index: 21749"
What is means?
Three, I calculate MD(Molecular Dynamics). But always expose same warning
Warning
"VASP found 36 degrees of freedom
the temperature will equal 2*E(kin)/(degrees of freedom)
this differs from previous releases, where T was 2*E(kin)/(3NIONS).
The new definitions is more consistent"
What is means?