[ase-users] Reanalysis of finished results

[Offermans Willem]

Dear sender and ASE friends,

I’m sorry but I cannot read your name, so I cannot address you in proper way.

You can use ASE to analyse your results after the calculation.

One handy feature of ASE in this context is database storage:

https://wiki.fysik.dtu.dk/ase/ase/db/db.html#

You can write into and read from the database at several stages of your research.
Of course also for analysis of your results after the finish of the ``actual calculation``.


You can also stick to the regular output files, if you prefer.




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 10 May 2020, at 16:21, フォンスポール Ｊ via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

I have been a user of pymatgen for a while and routinely use it for analyzing VASP results. Unformately, it does not interfacw with Castep which is (one of) the reason(s) I have started exploring ASE. I am curious if I finish a large calculation, can I use ASE to analyse the reslting files or must I analyze the results only while the ASE program that ran the calculation is active?



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