The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Relax your structure at that given pressure by impossing the one you want,
using
strtarget
then, using the relaxed parameters, calculate the response

regards

-aldo.


-> Dear all,
->   If i want to calculate phonons spectrum in the a certainly pressure .How
-> can i
-> choose the key words about pressure.
->
-> strfact
-> Mnemonics: STRess FACTor
-> Characteristic:
-> Variable type: real parameter
-> Default is 100.0 (Bohr^2)
->
-> The stresses multiplied by strfact will be treated like forces in the
-> process of optimization (ionmov=2, non-zero optcell).
-> For example, the stopping criterion defined by tolmxf relates to these
-> scaled stresses.
->
-> Above , I tried the key word but not got  the result
->
->
->
-> Best wishes!
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero