I've never tried it, but I guess it should work. The next time I need a constr routine I'll try your idea.
Regards Pablo On 3/30/07, Yurko Natanzon <[EMAIL PROTECTED]> wrote:
thank you very much, your solution seems to be better. Is it correct that I can write several subroutines constr1 constr2 ... using the same template, put them into constr.f and use different routines for different calculations ? On 30/03/07, Pablo Aguado <[EMAIL PROTECTED]> wrote: > Sorry, now it's attached. > > > > > > - should I only compile constr.f file or the whole siesta package must > > be recompiled? > > You have to recompile the whole package to get a binary file with the > constr.f subroutine implemented. > > > - if I want to keep unit cell angles fixed to 90, 90,90 degrees during > > VariableCell optimization, is it correct to apply the following > > constraints: > > cell(1,2) = 0 > > cell(1,3) = 0 > > cell(2,1) = 0 > > cell(2,3) = 0 > > cell(3,1) = 0 > > cell(3,2) = 0 > > ? > > I don't use that options so I can't tell you if that would work. In my > constr.f I make the stress 0 in the diagonal directions, so the angles don't > change. > > Regards > > Pablo > > > > -- > > ----------------------------------------------------------- > Pablo Aguado Puente > [EMAIL PROTECTED] > ------------------------------------------------------------ > -- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
-- ----------------------------------------------------------- Pablo Aguado Puente [EMAIL PROTECTED] ------------------------------------------------------------
