No output for temperature during Molecular dynamic run
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No output for temperature during Molecular dynamic run
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>
Last edited by s9811016 on Wed Jun 08, 2011 4:41 pm, edited 1 time in total.
Faruq
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- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: No output for temperature during Molecular dynamic run
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP