[ase-users] structural optimization at constant volume

Claudio A. Perottoni caperott at gmail.com
Sat Dec 17 16:58:29 CET 2016

Dear ASE users,

Does someone could point a way to perform structural optimization (both 
lattice parameters and atomic positions) at constant volume for the 
general case of a non-cubic cell? I have tried UnitCellFilter with 
hydrostatic_strain=False and constant_volume=True with no avail.

Any help would be appreciated!

Best regards,

Claudio A. Perottoni

Universidade de Caxias do Sul
IMC - Instituto de Materiais Cerâmicos
Rua Irmão Moretto, 75
95765-000  Bom Princípio - RS - Brazil

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