How can I estimate the uncertainty on a calculated energy value?
uido... at libero.it
Wed May 10 11:42:44 UTC 2017
thank you for your answer. It will be helpful for knowing how to express
the results of the calculations.
Il giorno mercoledì 10 maggio 2017 10:07:57 UTC+2, Vladimir Rybkin ha
> Dear Cristiana,
> the question has no correct answer. To give a few points:
> 1) the energy here is in Hartree (that's the only thing for sure here)
> 2) the energy itself is meaningless, what is reported is the energy
> difference. In kJ/mol people report them with one digit, which, however
> does not mean that the uncertainty is 0.05. It's just a convention.
> 3) try to find benchmarks on your systems and use the recommended methods
> with estimated accuracy.
> понедельник, 24 апреля 2017 г., 10:55:29 UTC+2 пользователь Cristiana
> Passiu написал:
>> Dear all,
>> assuming that a model is correct and that the functional chosen is
>> suitable for the system, is there a standard uncertainty that can be
>> attributed to the final energy values? In other words, how many
>> significative digits can I report in the results?
>> What is the default unit of measurement for the energy in the output? For
>> example, if I have this in the output:
>> Total energy:
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> are the values in Rydberg or in Hartree? In order to convert them to eV,
>> do I have to multiply them by 27.2113838668?
>> Many thanks,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user