[Pw_forum] relax question

[Miguel Marti­nez]

Dear Zhentang wang,

zhentang wang escribió:
> Besides  ecutwfc = ? should be reasonable for Mn.

Although 60 Ry looks reasonable, I don't really know. However, as ecutwfc 
is more-or-less system independent, you can take a simple Mn system (let's 
say fcc Mn with celldm(1)~14 bohr, no need to use the full I-43m structure) 
and check convergence.


-- 
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Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
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