[Pw_forum] Plot

2016-06-20 Thread Anuja Chanana
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_foru

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

2016-06-20 Thread Suresh A
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

2016-06-20 Thread Abolore Musari
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 mail

Re: [Pw_forum] Zn PBE PAW pseudopotential download

2016-06-20 Thread Giovanni Cantele
Users writing to this forum are usually kindly requested to include their signature and affiliation. This being said, you can download PSlibrary 1.0.0, that is a quantum-espresso related library of pseudo potentials http://www.qe-forge.org/gf/project/pslibrary/

Re: [Pw_forum] Zn PBE PAW pseudopotential download

2016-06-20 Thread Abolore Musari
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 requested to include their > signature

[Pw_forum] Invalid memory reference with GIPAW and USPPs

2016-06-20 Thread Sean A. Fischer, Contractor
Dear all, I have not been successful in getting the NMR benzene example with USPPs to run. The NCPP version runs without issue, and the SCF portion of the USPP version also runs without issue. The GIPAW calculation always crashes and reports an invalid memory reference: Backtrace for this er

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

2016-06-20 Thread Paolo Giannozzi
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 wrote: > Dear all, > > I

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

2016-06-20 Thread Sean A. Fischer, Contractor
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

2016-06-20 Thread Mohammad Raihan Miah
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 has

Re: [Pw_forum] QE in Parallel error

2016-06-20 Thread Paolo Giannozzi
On Tue, Jun 21, 2016 at 12:19 AM, Mohammad Raihan Miah wrote: > During parallel computation I got the following error > [...] > I got the following line in my output too for np times. > > Serial multi-threaded version, running on1 processor cores Your copy of QE is not compiled for serial (M