Re: [Pw_forum] relaxing a vacancy in diamond

Thanks Giuseppe. Nandan. On Wed, Feb 7, 2018 at 5:49 AM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > > Or just shifting the atoms slightly before starting the relaxation? > > Yes! If the code finds a starting symmetry, it does not break it. > > HTH > Giuseppe > > > Quoting

Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

Set variable "use_all_frac=.true." and option "verbosity='high'". This will find and print all symmetries and associated fractional translations. If a fractional translation along a crystal axis is 1/n, with n integer, the FFT dimension along that axis must contain a factor n. If you do not need

Re: [Pw_forum] Restart from previous run

On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto wrote: > 1) when one want to include SOC. It would be great if one could start > > from potential already calculated without SOC instead of potential of > > free atoms. Is it possible just by mode 'restart'? > > no > It might

[Pw_forum] How to set variables when get symmetry operation # N not allowed?

Hi All, I read Troubleshooting and found out that "you can force your FFT grid to be commensurate with fractional translation (set variables nr1, nr2, nr3 to suitable values)". How to do this for the crystal structure presented below? I have tried to this for various k-mesh, but every time I get

Re: [Pw_forum] Restart from previous run

On 07/02/18 14:43, Sylwia Golab wrote: > 1) when one want to include SOC. It would be great if one could start > from potential already calculated without SOC instead of potential of > free atoms. Is it possible just by mode 'restart'? no > 2) when one want to start calculations on denser

Re: [Pw_forum] Error in DOS calculation ( Spin orbit coupling )

Thank you Vahid Askarpour On Mon, Jan 29, 2018 at 4:30 AM, Vahid Askarpour wrote: > You have a total of 36 electrons. This means 18 bands without spin-orbit > and 36 bands with spin-orbit for the valence states. Your scf.out specifies > 44 bands in total (36 valence+8

[Pw_forum] Restart from previous run

Dear users, I wonder if it is possible to start scf calculations with pw.x from previous run? It is needed in at least two cases: 1) when one want to include SOC. It would be great if one could start from potential already calculated without SOC instead of potential of free atoms. Is it

[Pw_forum] Install and run PWgui 6.2 using cygwin

Hi everyone, I am trying to install and run PWgui using cygwin. I got messages as follows: == This is PWgui version: 6.2 -- PWgui: using the system default "tclsh" interpreter PWGUI :

Re: [Pw_forum] relaxing a vacancy in diamond

> Or just shifting the atoms slightly before starting the relaxation? Yes! If the code finds a starting symmetry, it does not break it. HTH Giuseppe Quoting Nandan Tandon : > Hi, > > I am trying to relax a vacancy in a cubic 512 atom unit cell of diamond. It > has >