No output for temperature during Molecular dynamic run
Posted: Wed Jun 08, 2011 4:41 pm
Dear All,
Could you pls help me how to get MD with temperature. I have included my temperature function but the output OSZiCAR showing same result.
N E dE d eps ncg rms rms(c)
DAV: 1 0.387655447647E+02 0.38766E+02 -0.17659E+03 1696 0.327E+02
DAV: 2 0.269743698073E+01 -0.36068E+02 -0.35831E+02 2306 0.839E+01
According to vasp MD the output OSZiCAR would be
1 T= 1873.0 E= -.13382154E+04 F= -.13401522E+04 E0= -.13397340E+04
EK= .19368E+01 SP= .00E+00 SK= .00E+00
But i am not getting any temperature function on my output file. Could u pls tell me where is the problem?
My INCAR file is
SYSTEM = Se
NWRITE = 2 ! verbosity write-flag (how much is written)
ISTART = 0 ! startjob: no WAVECAR file
ICHARG = 2 ! charge: from atoms
INIWAV = 1 ! random initialization for wf.
Electronic Relaxation
PREC = low
ENCUT = 150 eV ! energy cutoff (opt)
LREAL = Auto ! projection done in real space
NELMIN = 4 ! do a minimum of four electronic steps
BMIX = 2.0 ! mixing parameter
MAXMIX = 40 ! keep dielectric function between ionic movements
Ionic relaxation
ISYM = 0 ! switch of symmetry
NSW = 100 ! number of steps for IOM
NBLOCK = 1 ! inner block
KBLOCK = 100 ! outer block
IBRION = 0 ! 0-MD 1-quasi-New 2-CG
SMASS = 2 ! nose mass-parameter(am)
POTIM = 3.0 ! time -step for ion-motion (in fs)
TEBEG = 573 ! start temperature
TEEND = 573 ! finish temperature
DOS related:
ISMEAR = 0 ! determine partial occupancies 0 or 1 or -5
SIGMA = 0.1 ! width of the smearing in eV
PC -function:
APACO = 10.0 ! distance for P.C.
<span class='smallblacktext'>[ Edited ]</span>
Could you pls help me how to get MD with temperature. I have included my temperature function but the output OSZiCAR showing same result.
N E dE d eps ncg rms rms(c)
DAV: 1 0.387655447647E+02 0.38766E+02 -0.17659E+03 1696 0.327E+02
DAV: 2 0.269743698073E+01 -0.36068E+02 -0.35831E+02 2306 0.839E+01
According to vasp MD the output OSZiCAR would be
1 T= 1873.0 E= -.13382154E+04 F= -.13401522E+04 E0= -.13397340E+04
EK= .19368E+01 SP= .00E+00 SK= .00E+00
But i am not getting any temperature function on my output file. Could u pls tell me where is the problem?
My INCAR file is
SYSTEM = Se
NWRITE = 2 ! verbosity write-flag (how much is written)
ISTART = 0 ! startjob: no WAVECAR file
ICHARG = 2 ! charge: from atoms
INIWAV = 1 ! random initialization for wf.
Electronic Relaxation
PREC = low
ENCUT = 150 eV ! energy cutoff (opt)
LREAL = Auto ! projection done in real space
NELMIN = 4 ! do a minimum of four electronic steps
BMIX = 2.0 ! mixing parameter
MAXMIX = 40 ! keep dielectric function between ionic movements
Ionic relaxation
ISYM = 0 ! switch of symmetry
NSW = 100 ! number of steps for IOM
NBLOCK = 1 ! inner block
KBLOCK = 100 ! outer block
IBRION = 0 ! 0-MD 1-quasi-New 2-CG
SMASS = 2 ! nose mass-parameter(am)
POTIM = 3.0 ! time -step for ion-motion (in fs)
TEBEG = 573 ! start temperature
TEEND = 573 ! finish temperature
DOS related:
ISMEAR = 0 ! determine partial occupancies 0 or 1 or -5
SIGMA = 0.1 ! width of the smearing in eV
PC -function:
APACO = 10.0 ! distance for P.C.
<span class='smallblacktext'>[ Edited ]</span>