Re: [Wien] triclinic optimization

Dear Peter Blaha Sir, Thank you for your reply. Actually as you have mentioned that     for a triclinic case a 6D search by E-tot only is hardly possible. somewhere here http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01914.html I thought there is a way around it. With

[Wien] triclinic optimization

Dear Developers and Users, I am trying to optimize lattice parameters for a triclinic crystal system, but there is no option for triclinic in the optimizer. Any hint in this regard is appreciated. Kind regards Lawal Mohammed ___ Wien mailing list

Re: [Wien] triclinic optimization

You cannot optimize all 6 lattice parameters (a,b,c,,alpha,beta,gamma) with wien2k (in a reasonable time). Am 13.04.2014 09:25, schrieb Lawal Mohammed: Dear Developers and Users, I am trying to optimize lattice parameters for a triclinic crystal system, but there is no option for triclinic in