Re: [Pw_forum] SCF calculations for molecules in electric fieldsare not converged

Dear Mostafa, It happens to be that my research is focused on molecules in ultrahigh electric fields such as 1Ry or higher. The SCF calculations exhibit positive total energies in oscillations. My problem is how to get those calculations converged with your help. Do you or anyone have ideas to r

Re: [Pw_forum] Conversion of del(E)/V to P(stress)

Thank you very much. Ill try On Tue, Aug 8, 2017 at 6:48 AM, Nicola Marzari wrote: > On 08/08/2017 16:25, Afshin Arjangmehr wrote: > >> Dear QE users and developers, >> > > > First thing, trying raising you cutoffs (e.g. use pseudo and > suggestions from materialscloud.org/sssp, and/or even high

Re: [Pw_forum] SCF calculations for molecules in electric fields are not converged

Dear Jibiao Li, A field of 1 Ry a.u. is giant and atypical, so one should not be surprised do not converge. Recall, 1 in Ry a.u.=36.3609*10^10 V/m. I also noticed that you impose fixed occupations and then apply Gaussian smearing. Those are in contradiction of each other. Apparently the code en

Re: [Pw_forum] Conversion of del(E)/V to P(stress)

On 08/08/2017 16:25, Afshin Arjangmehr wrote: > Dear QE users and developers, First thing, trying raising you cutoffs (e.g. use pseudo and suggestions from materialscloud.org/sssp, and/or even higher). The stress tensors converges slowly with the cutoff. nicola

[Pw_forum] Conversion of del(E)/V to P(stress)

Dear QE users and developers, I have a question regarding calculation of elastic constants in metallic alloys. When I use tstress=.TRUE. to calculate stress alongside total energy, in -2%___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailm

Re: [Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell

​Dear colleagues > thanks for your responses. I provide the scf file for 2-atom cell and the > corresponding 128-atom supercell, respectively. > ​ ​ > > I emphasize that ​ > for the 2-atom cell, i obtained the following: > * ​ ​*t ​​ otal magnetization = ​ ​ -0.00 Bohr mag/cell

[Pw_forum] electron_phonon

Hi While calculating electron phonon matrix elements does ph.x run in parallel? I did calculation for Aluminum and the time difference between just phonon and electron-phonon calculation is same for 4 processors and 1 processor. Does it means that in the calculation of electron-phonon after the ca

[Pw_forum] cp.x and the autocorrelation function of dipoles

Dear all I am currently trying to calculate the IR spectrum by taking the FFT of the Autocorrelation function obtained from a CPMD run in cp.x (QE 6.1). I recently stumbled across a post by Giuseppe Mattioli (http://qe-forge.org/pipermail/pw_forum/2015-July/107471.html) indicating that apply