Re: [Pw_forum] fixing cell symmetry

Dear Federico, I'm not sure that allowing a cell with a defect to change volume is the best way to describe it, but it's up to you to decide. About relaxing the volume without changing the cell angles, there is one of the cell_dofree options that should do exactly that (cell_dofree="volume" if I

[Pw_forum] MD trajectories in NVE condition

Dear All In QE which flags allowed one to get MD trajectories in *NVE * condition Best regards *Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Malda-732102* *India* ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] fixing cell symmetry

maybe you can do internal optimization with fixed cell. Do it with a set of parameters "a". Approximate curve to get your equilibrium parameter "a". 2016-07-11 19:28 GMT+04:00 Federico Gallino : > > Unfortunately not. > > If you introduce a defect, it loses all

Re: [Pw_forum] fixing cell symmetry

Unfortunately not. If you introduce a defect, it loses all symmetry operators and performing vc-relax you loose the cubic cell too. Federico From: Sencer Selcuk To: PWSCF Forum , Date: 11/07/2016 17:21 Subject:Re: [Pw_forum]

Re: [Pw_forum] fixing cell symmetry

Hi Federico, Wouldn't using ibrav = 1 do that? Best, Sencer On Mon, Jul 11, 2016 at 11:19 AM, Federico Gallino wrote: Dear All, a quick question about vc-relax. Is it possible to keep the symmetry of the cell during the optimization? For example, if

[Pw_forum] fixing cell symmetry

Dear All, a quick question about vc-relax. Is it possible to keep the symmetry of the cell during the optimization? For example, if you consider a cubic cell and you introduce a defect, loosing all the symmetry operations, is it possible to use vc-relax in order to see how the cubic cell

Re: [Pw_forum] Visualizing Quantum Espresso

Thank you all for your responses. Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri From: pw_forum-boun...@pwscf.org on behalf of Tone Kokalj Sent:

[Pw_forum] electron-phonon coupling with spin orbit coupling

Dear All, Can I calculate electron-phonon coupling constant with fully relativistic pseudo potentials? -- With Thanks and Regards Anjali Singh Material Theory Group Theoretical Science Unit Jawaharlal Nehru Centre for Advanced Scientific Research Jakkur,Bangalore 560 064 India

Re: [Pw_forum] Error compiling QE-GPU

Hello Máximo, the problem you experienced with MKL is not related to QE-GPU. As quick workaround, if you remove "-D__DFTI" and add "-D__FFTW" you will be able to compile without problem and possibly run. I need to warn you, if your GPU is a NVIDIA GF110GL then you will achieve zero speed-up

Re: [Pw_forum] Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor.

> On 11 Jul 2016, at 12:28, Faye, Omar wrote: > > Dear Members > I have a hard time to relaxe my system every time I got this error message. > Error in routine scale_h (1):Not enough space allocated for radial FFT: try > restarting with a larger cell_factor. > Thank your

[Pw_forum] Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor.

Dear Members I have a hard time to relaxe my system every time I got this error message. Error in routine scale_h (1):Not enough space allocated for radial FFT: try restarting with a larger cell_factor. Thank your in advance for any helps regarding my request. Best regards Omar Faye scfc.in

[Pw_forum] About the parameter 'npol' in the PWCOND

Dear all, Now I calculate angular momentum projection of transmission using the PWCOND. My output file has the following statements: = Nchannel, Norbital, projection 81 -0.028304190152 0.030204585367 82 -0.053420687891 0.048876588249 83

Re: [Pw_forum] Visualizing Quantum Espresso

On Tue, 2016-07-05 at 20:58 +, Mofrad, Amir Mehdi (MU-Student) wrote: > Dear all Quantum Espresso users and developers,  > > I am aware that Xcrysden is a tool for visualizing the input and > output files of QE. However, I was wondering if this tool has a > feature to show vibrational modes

Re: [Pw_forum] nscf calculation

Thank You Paolo Sir. It is running fine with approximate good Fermi energy values. regards sushant > The non-self-consistent calculation 'nscf' computes occupations of the > Kohn-Sham states. In order to do so, it needs all occupied bands and > likely some more. Specify a more appropriate value

Re: [Pw_forum] nscf calculation

Thank You Vahid. Still I am not getting perfect nscf output. Errors are still there as before. I am trying to fix it. Regards sushant > Dear Sushant, > > Shouldn’t the KPOINTS be 16 16 1 0 0 0 for an x-y sheet? > > Cheers, > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric