Fwd: Re: [ase-users] equation of state utility

[Carsten Rostgaard]

It might be fine with a third order polynomial.

The old ASE 
https://wiki.fysik.dtu.dk/ase2/Utilities#the-equationofstate-module had 
7 different equations of state you could fit to: "Murnaghan", "Birch", 
"BirchMurnaghan", "Vinet", "PoirerTarantola", "AntonSchmidt", "Taylor".

Georg Madsen wrote:
> In principle it is just a 3rd degree polynomial. One can argue for the specific
> form and that it should be a third degree polynomial
> Alchagirov: PRB 63, 224115
>
>   Best wishes
>    Georg
>
> Quoting pgmoses <pgmoses at engineering.ucsb.edu>:
>
>   
>> Hi Jens Jorgen
>>
>> I have a brief question on the eos utility. Is this a specific eos or just
>> a third order polynomial?
>>
>> Another question is on the on going work on vasp.py, will it be commited to
>> svn any time soon, since then I could go on and do some test and contribute
>> myself.
>>
>> Best regards,
>>
>> Poul Georg
>>
>>
>> Poul Georg Moses
>>
>> Ph.d, Postdoc
>> Materials Department
>> University of California
>> Santa Barbara, CA 93106-5050
>>
>> Phone: (805) 893-6158
>> Fax:   (805) 893-8486
>> Cell:  (805) 680-4639 
>> e-mail: pgmoses at engr.ucsb.edu
>>
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>> ase-users at listserv.fysik.dtu.dk
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>>
>>     
>
>
>
>
> ----- End forwarded message -----
>
>
>
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-- 
Carsten Rostgaard
Ph.D. Student, M.Sc.Eng (Applied Physics)
CAMD, Department of Physics, Technical University of Denmark
Room 221, Building 307, DTU, DK-2800 Kongens Lyngby, Denmark
E-mail: Carsten.Rostgaard at fysik.dtu.dk - Phone: +45 4525 3185