Re: [Wien] energy limit problems

Thank you, I see it was a very simple mistake…. > On Jul 28, 2017, at 15:25, Yoji Kobayashi wrote: > > Dear users, > > I have been trying to optimize the volume for a Ti 111 slab and have run into > problems (struct file attached at the end). The UG mentions the

Re: [Wien] energy limit problems

This is meaningless. You have to do a volume + c/a optimization of the bulk. Then use these parameters as start for your slab. And in addition, for the slab you optimize the internal positions (run -min) as the surface may relax On 07/28/2017 08:25 AM, Yoji Kobayashi wrote: Dear

Re: [Wien] energy limit problems

Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Yoji Kobayashi [yo...@scl.kyoto-u.ac.jp] Gesendet: Freitag, 28. Juli 2017 08:25 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] energy limit problems Dear users, I have been trying to optimize the volume for a Ti 111 slab an

[Wien] energy limit problems

Dear users, I have been trying to optimize the volume for a Ti 111 slab and have run into problems (struct file attached at the end). The UG mentions the topic but I’m still not sure. Here’s the situation in short (I hope): I first tried a volume optimization (using the built-in script) at