Re: [Pw_forum] heating and cooling vc-md

2017-10-23 Thread Jalil Mahdizadeh
Thank you for your precious tips. I will try with lammps that I'm a little expert on. -- S. J. Mahdizadeh On Oct 23, 2017 11:00 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote: > > > On Mon, Oct 23, 2017 at 3:04 PM, Jalil Ma

Re: [Pw_forum] heating and cooling vc-md

2017-10-23 Thread Jalil Mahdizadeh
What we were discusting about (solid-solid phase transition probably). -- S. J. Mahdizadeh On Oct 23, 2017 10:29 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote: On Mon, Oct 23, 2017 at 2:58 PM, Jalil Mahdizadeh <saja.mahdiza..

Re: [Pw_forum] heating and cooling vc-md

2017-10-23 Thread Jalil Mahdizadeh
Thank you Axel. Hence, I'm thinking about ReaxFF based MD instead. What do you think? -- S. J. Mahdizadeh On Oct 23, 2017 10:21 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote: On Mon, Oct 23, 2017 at 2:31 PM, Jalil Mahdizadeh <saja.m

Re: [Pw_forum] heating and cooling vc-md

2017-10-23 Thread Jalil Mahdizadeh
17 9:16 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote: > > > On Mon, Oct 23, 2017 at 1:04 PM, Jalil Mahdizadeh < > saja.mahdiza...@gmail.com> wrote: > >> Dear QE users, >>> >>> I'm going to perform some vc-md with gradually heating/coo

Re: [Pw_forum] heating and cooling vc-md

2017-10-23 Thread Jalil Mahdizadeh
> > Dear QE users, > > I'm going to perform some vc-md with gradually heating/cooling process > until achieving phase transition temperature. Does any body know how to do > heating/cooling process in vc-md? I know that only "rescaling" option is > implemented for vc-md. Could Nobody help me? > >

Re: [Pw_forum] Error optmizing doped graphene

2017-10-22 Thread Jalil Mahdizadeh
The most strangest thing is that you believe there are just 1 reason for broblem in diagolalization. I can write a whole book chapter about the possible causes. -- S. J. Mahdizadeh On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli"

Re: [Pw_forum] Error optmizing doped graphene

2017-10-21 Thread Jalil Mahdizadeh
Dear Bhushan, Change your relaxation (optimization) scheme. -- S. J. Mahdizadeh On Oct 21, 2017 8:22 PM, "B S Bhushan" wrote: > Dear Expert, > > I was getting the below error while trying to vc-relax a doped graphene. > can you

[Pw_forum] heating and cooling vc-md

2017-10-20 Thread Jalil Mahdizadeh
Dear QE users, I'm going to perform some vc-md with gradually heating/cooling process until achieving phase transition temperature. Does any body know how to do heating/cooling process in vc-md? Cheers. -- S. J. Mahdizadeh ‌ ___ Pw_forum mailing