[Pw_forum] using all cores for processing

Dear Users, I want to use the Windows version of Quantum Espresso. I have a 2 core (4 threads) system. How can I run program using all 4 threads? It doesn't work with qcenv_p.bat. What are the priminary packages needed for parallel execution? Regards, -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D

[Pw_forum] Electrostatic Potential Map

Dear all, I just wanted to know if the Quantum Espresso has the ability to calculate the electrostatic potential map of a structure. If yes how I can visualize the resulted output files? Thanks in advances. Best, Reza ___ Pw_forum mailing list

Re: [Pw_forum] Bands.x not ordering bands correctly

Stefano (or anyone else who may know a solution to this issue), I uncommented the write line, and used "make pp" to remake my bands.x executable, but I am not obtaining any print-outs of abs(pro). How can I get this information to appear? -Hank On 2016/01/13 14:29, stefano de gironcoli

[Pw_forum] "Lanczos.x with k-point algorithm"

Dear, All, i am trying to do some TDDFPT calculations with K-point algorithm. I did comment the line ''IF ( .NOT. gamma_only ) && CALL errore(' iosys', 'k-point algorithm is not tested yet',1)" in espresso/TDDFPT/src/lr_readin.f90 as was suggested by "Iurii Timrov". K point algorithm

[Pw_forum] K-point of silicene

Dear Colleagues. I study silicene. My input file is: calculation ='scf', restart_mode='from_scratch', pseudo_dir = '/Silicene/Espresso', outdir = '/Silicene/Espresso/temp', / ibrav = 4, celldm(1) = 29.368422675588050347010890147159, celldm(3) = 0.6781823680434460881147409128054, nat = 32, ntyp

Re: [Pw_forum] Problems with EXX calculation and q-points

On Wednesday, January 13, 2016 07:05:22 PM Francesco Macheda wrote: > Dear all, > I'm new to Quantum Espresso. I'm trying to get the energy bands from > Silicon bulk with hybrid functionals. I've read in previous posts and in > quantum documentation that "Their value (of the q-points) must be >

Re: [Pw_forum] relax does not converge after 100 iterations

On Thu, Jan 14, 2016 at 1:16 AM, Wei Li wrote: > Hi Everyone > > I am trying to optimize the structure of F terminated Si QD with QE, the > norm-conserving pp is used. But the calculation always remind the > calculation does not converge after 100 iterations: stopping. Which

[Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?

Dear QE community, My pwscf calculate involves vdW correction item using "vdw_corr = 'grimme-d2'". The ph.x cannot implement any calculation where vdW-correction is present. But I need to calculate infrared spectrum of my crystal. Therefore, I am looking for a program to calculate infrared