[Pw_forum] degauss opt

mailto:Pw_forum%40pwscf.org] >> http://pwscf.org/mailman/listinfo/pw_forum [http://pwscf.org/mailman/listinfo/pw_forum] >> > > > > -- > Amel Shamseldeen Ali Alhassan > Lecturer > Nile College > Khartoum, Sudan > +249 915382411 > -- Amel Shamseldeen Ali Alhassa

Re: [Pw_forum] A possible bug in epsilon.f90

Hi Marton, Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is totally fine. On Mon, Feb 6, 2017 at 11:15 PM, Marton wrote: > Hi Jia, > > I don't think there is a bug there. If you go a few lines above in the > same file, you find, for example: > > IF

Re: [Pw_forum] Calculation of electron-phonon interaction coefficients

Please see this paper: https://arxiv.org/abs/cond-mat/0504077 It contains a good description of the QE implementation of electron-phonon calculation from DFPT. The second step can save a lot of computational time. This method is described in the paper mentioned above On Sat, Jan 28, 2017 at

Re: [Pw_forum] A possible bug in epsilon.f90

Hi Jia, I don't think there is a bug there. If you go a few lines above in the same file, you find, for example: IF ( nspin == 1) full_occ = 2.0d0 which means that full_occ takes care of the occupations. HTH Marton Voros -- Aneesur Rahman Fellow Materials Science Division Argonne National

[Pw_forum] would like to plot electron density along negative x-axis

Hello all, I would like to plot a 2D electron density of a MOF structure along the xz plane and have the x axis as the negative plane. I am using iflag=2 and output format=8 as described in the manual. I was wondering how I can change my e1(1),e1(2),e1(3) etc values to reflect that please?

[Pw_forum] A possible bug in epsilon.f90

Dear All, I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd: === IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band number', 1) === I think it should

[Pw_forum] Fwd: Calculation of electron-phonon interaction coefficients

Dear All, I have two questions regarding the calculations of electron-phonon interaction coefficients as described in the user guide: http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_ user_guide/node9.html 1. Is the second step, i.e. the step using a coarse k-point grid for SCF