Re: [Pw_forum] vc-relax problem

Dear David, In principle, starting from a 2D material and applying vc_relax should end up with the 3D version of the material. That is in the graphene case you should end up with graphite upon complete convergence. I doubt that this simulation is your intention here. If you would like ,

[Pw_forum] International Symposium on Material Design & the 11th USPEX Workshop

Dear QE users, we are delighted to announce the "International Symposium on Material Design & the 11th USPEX Workshop": http://www.uspex-team.org/11workshop/welcome to be held at Villa Monastero, Varenna, Lake Como, Italy, 5-9 June 2016. This school-symposium aims to spread among

Re: [Pw_forum] vc-relax problem

On 16 Mar 2016 9:19 p.m., "David Foster" wrote: > > Dear Users and Developers, > I have constructed supercell of N-doped Graphene and then somewhat enlarged its lattice parameres a and b (and of course a is equal to b). However, it finished with following issue: > >

[Pw_forum] (no subject)

Hello quantum espresso userSomebody should help me on how to gets kpoints for band structure of Bi2Se3.Abdullahi Lawal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] vc-relax problem

Dear Users and Developers, I have constructed supercell of N-doped Graphene and then somewhat enlarged its lattice parameres a and b (and of course a is equal to b). However, it finished with following issue: == Error in routine scale_h (1): Not enough space allocated

Re: [Pw_forum] [MASSMAIL] error when executing projwfc.x

Dear Efi, I got the same problem when I tried it during my first time. This is like below: === Program PWSCF v.5.2.0 starts on 17Mar2016 at 13:58:38 This program is part of the open-source Quantum ESPRESSO suite for

[Pw_forum] error when executing projwfc.x

Dear All, I am using espresso-5.2.0 in Ubuntu 14.04 and have a problem when executing projwfc.x. I got the executable projwfc.x by entering 'make pw pp' on the terminal. There was no problem when I used this for the first time. However, when I executed for the second, third, and so on, I always