[Pw_forum] (no subject)

Dear users I have a 3 atom unit cell and I am going to calculate the melting temperature using the Lindemann criteria. In this criteria there is a mass M and a r0 . but I have 3 atoms and 3 mean square displacements. What should I do? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 34

[Pw_forum] non-academic institutions using QE

Dear all, does anybody knows some industries, corporates or non-academic institutions using QE? Anybody has in mind some names/links? Thanks for your help, Regards Andrea -- Dr Andrea Floris Associate Researcher C/Albert Einstein, 48 01510 Miñano (Alava) Spain Email an.flo...@gmail.com

[Pw_forum] Question on environ

Dear all, I am a young researcher working on adsorption of organic molecules upon carbonate surface. I would like to evaluate the solvation effect on it, so, in order to do that I would like to employ the SCCS recently implemented on the QE. As far as I understand to add the solvent environment t

Re: [Pw_forum] Question on environ

Dear Dra. Verónica M. Sánchez, The environ.in file seems fine to me, the way you set it up will correspond to no environment effects (vacuum), but I guess you will use the values in parenthesis for the real calculations in solution. If that is the case, you may want to try using only the diele

Re: [Pw_forum] Question on environ

Thank you very much for the answer and for the possibility to keep asking about it. I must say I made a mistake and I forgot the pressure on the environ.in. In fact I would like to evaluate the difference considering all or just the electrostatic part on the calculation. I will also check more ca

Re: [Pw_forum] Smearing Problem

Hello Sir, The units are in mRy. I tried with halving and doubling the F-D smearing value and the energy difference remains same (0.06mRy/atom) using largest k-point sampling. Can I rely on this F-D smearing (0.00184) results now ? I am also doing a convergent test on MV smearing with the largest

[Pw_forum] Restarting nscf/bands calculation

Dear all, I am trying to do bands calculation of 6x6 germanene monolayer over 100 k points along high symmetry line of hexagonal BZ. Last year I tried to do it using espresso-5.0.2. At that time I saw that if I give calculation='bands' then it can not be restarted but if I gave calculatio

[Pw_forum] Error in routine d_matrix_so

Dear Prof. Lorenzo Paulatto, I was trying to run projected density of states from an nscf calculation with spin-orbit included and I am getting the following error: Calling projwave_nc