Re: [Pw_forum] absorption spectrum constant of turboTDDFT

Dear SungHwan, please refer to http://arxiv.org/pdf/1402.0486.pdf and http://urania.sissa.it/xmlui/bitstream/handle/1963/5797/turboTDDFT-CPC.pdf?sequence=1 for more details. In the output of the postprocessing chi_1_1 is the xx component of the dynamical polarizability, chi_1_2 the xy component,

[Pw_forum] absorption spectrum constant of turboTDDFT

hi, I am a newbie for turboTDDFT. Now, I ran a simple example. It was assume. Now I have prefix.plot_chi.dat file. then I don't know how to generate absorption spectrum from that file and dielectric constant values. As far as I understood, the absorption spectrum is related to imaginary part

Re: [Pw_forum] VC-RELAX not converged

I don't know how you manage to always get exotic errors. I made a quick test with reduced cutoffs, Gamma-only point, randomly available pseudopotentials. It runs smoothly on a 2007 vintage desktop PC. On Mon, Jul 18, 2016 at 5:40 PM, Mofrad, Amir Mehdi (MU-Student)

Re: [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped

Dear Prof. Paolo, I can confirm that pw.x with CPU works okay for nspin=2, so I would like to report the bug for the pw-gpu.x (GPU version). Thanks for your attention. Regards, Rolly On 07/18/2016 02:16 PM, Paolo Giannozzi wrote: > You are using the GPU-enabled version of QE. Try the normal

Re: [Pw_forum] Bulk Modulus

Hello, it is explained in detail during the lectur of the second day of this school: http://media.quantum-espresso.org/santa_barbara_2009_07/ kind regards On Tuesday, July 19, 2016 1:30:53 PM CEST Mofrad, Amir Mehdi (MU-Student) wrote: > Dear all, > > > I was wondering if someone could show

Re: [Pw_forum] Bulk Modulus

On 19/07/2016 15:30, Mofrad, Amir Mehdi (MU-Student) wrote: > Dear all, > > > I was wondering if someone could show the procedure of calculating the > bulk modulus for a material in Quantum Espresso (for instance zeolite). > > > Best, > > Hi Amir, what about google? E.g.

Re: [Pw_forum] VC-RELAX not converged

Thank you for your reply. Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri From: pw_forum-boun...@pwscf.org on behalf of Máximo Ramírez Sent: Monday,

Re: [Pw_forum] Quantum Espresso and Zeolite

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

[Pw_forum] Bulk Modulus

Dear all, I was wondering if someone could show the procedure of calculating the bulk modulus for a material in Quantum Espresso (for instance zeolite). Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri

Re: [Pw_forum] Conversion of output from pwscf into input for yambo.

Hello Sir, I have followed the step by step guide of how to convert pwscf into yambo. But getting this error while running the p2y command in the filename.save directory. [netlab4@localhost calc.save]$ ./p2y -S -N ___ .___ ___. .__ __ \ \ / / / \ |