[ase-users] NPTBerendsen()

[Vitaly Vitalievich]

Right, regarding T. But the problem looks to be deeper. Below is what I
found. The simulation started correctly but after the first NPT step the
cell size got to (0,0,0).

          MOPAC Job: "vvc.mop" ended normally on Oct 27, 2024, at 20:23.
          MOPAC Job: "vvc.mop" ended normally on Oct 27, 2024, at 20:23.
*Cell([10.0, 10.0, 10.0])*
Error in the loop occurred. Probably the SCF procedure did not converge.
Continuing to the next configuration.
*Cell([0.0, 0.0, 0.0])*
Error in the loop occurred. Probably the SCF procedure did not converge.
Continuing to the next configuration.
Cell([0.0, 0.0, 0.0])
Error in the loop occurred. Probably the SCF procedure did not converge.
Continuing to the next configuration.


Also, the logfile -
Time[ps]      Etot[eV]     Epot[eV]     Ekin[eV]    T[K]
0.0000          15.4172      15.4048       0.0123     1.0
Time[ps]      Etot[eV]     Epot[eV]     Ekin[eV]    T[K]
0.0000          15.4178      15.4048       0.0130     1.1
Time[ps]      Etot[eV]     Epot[eV]     Ekin[eV]    T[K]
0.0000          15.4166      15.4048       0.0117     1.0
Time[ps]      Etot[eV]     Epot[eV]     Ekin[eV]    T[K]
0.0000          15.4158      15.4048       0.0109     0.9





On Sun, Oct 27, 2024 at 5:59 PM Tristan Maxson <tgmaxson at gmail.com> wrote:

> 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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