[ase-users] NPTBerendsen()

[Vitaly Vitalievich]

MD = NPTBerendsen(SYSTEM, 1 * units.fs, 400 * units.K, pressure=1 *
units.bar, taut=100*units.fs, taup=1000*units.fs,
compressibility=5e-5/units.bar)

The execution terminates  after the first time step due to the SCF
convergence error. However, the first SCF does converge.




On Sun, Oct 27, 2024 at 4:04 PM Tristan Maxson <tgmaxson at gmail.com> wrote:

> Please supply a minimum failing example for us to look at for you.
>
> Thank you,
> Tristan Maxson
>
> On Sun, Oct 27, 2024, 4:37 AM Vitaly Vitalievich via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> I would like to reiterate my request, please.
>>
>> The NPT() function of ASE appears to exhibit the same type of misbehavior.
>>
>> Thank you for your attention to this matter.
>>
>>
>> On Sun, Oct 20, 2024 at 10:09 AM Vitaly Vitalievich <vvchaban at gmail.com>
>> wrote:
>>
>>> Dear All -
>>>
>>> I would greatly appreciate getting an example of using
>>>
>>> NPTBerendsen()
>>>
>>> function, say, for a liquid water system, dt = 1fs. I have some
>>> misunderstanding with the input constants / units ending with bad geometry.
>>>
>>> Cheers, Vitaly
>>>
>>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
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