[ase-users] temperature setting for NPT calculations

[Wang Riping]

Dear ASE,

I have error in setting temperature for NPT calculations.

When I use the following lines to setting the temperature to be 300 K for NPT calculations, it gives the temperture in md.log file 0 K.

from ase.md.npt import NPT
dyn = NPT(atoms, 5*units.fs, 300, numpy.array([-100,-100,-100,0,0,0]), None, None)



When I use the fillowing lines for NPT, the md.log file gives average tempearture about 150 K.



from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
MaxwellBoltzmannDistribution(atoms, 300 * units.kB)
from ase.md.npt import NPT

dyn = NPT(atoms, 5*units.fs, 300, numpy.array([-100,-100,-100,0,0,0]), None, None)


Therefore, how to set the temperature for NPT?

Thank you very much.


Riping Wang

2-18.9.4




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180904/03f69d11/attachment.html>