[Pw_forum] Plot

Dear all, I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014) It involves the coefficients outlined in equation 1. How are the coefficients calculated using QE? Looking forward to a reply. Thanks and Regards Anuja Chanana ___

[Pw_forum] Scalar or non-scalar Pseudopotential files in pwscf:Reg

Respected Sir/Friends, I have downloaded following pseudopotential files for Ti and O from quantum espresso website. In the web site it is written both are created using scalar relativistic method as written below. O.blyp-van_ak.UPF

[Pw_forum] Zn PBE PAW pseudopotential download

Dear Sir, I need pseudopotetial for Zn within Perdew-Burke-Enzerhof (PBE) with projected augmented wave (PAW) for quantum espresso package. I couldnt get it quantum-espresso. Org downloads. Thanks in anticipation of your favourable reply ___ Pw_forum

Re: [Pw_forum] Zn PBE PAW pseudopotential download

Dear Giovanni Thanks so much l got exactly what l needed God bless u sir Musari A.A Moshood Abiola Polytechnic, Abeokuta, Tel no: +2348033974755 +2348182579380 On Jun 20, 2016 14:09, "Giovanni Cantele" wrote: > Users writing to this forum are usually kindly

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this? do ig = 1, npw iig = igk_k(ig,ik) gk (1,ig) = xk (1, ik) + g(1, iig) If so, print the value of "iig". Does it look suspicious? Paolo On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

That is the code around line 68 in PW/src/gen_us_dj.f90 From my run, iig had a value of 1110073208 for ig and ik equal to 1. So it appears igk_k may not be getting properly initialized. --- Sean A. Fischer, PhD Contractor, Code 6189 Theoretical Chemistry Section Naval Research Laboratory Office:

[Pw_forum] QE in Parallel error

Hi all, I am doing simulation on Quantum Espresso 5.3.0. During parallel computation I got the following error in my output file. --- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job