[ase-users] NPTBerendsen()

[Tristan Maxson]

What does the log file say?  I believe you should set temperature as
temperature_K=400, there may be a unit mismatch.

On Sun, Oct 27, 2024, 7:26 AM Vitaly Vitalievich <vvchaban at gmail.com> wrote:

> 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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