Re: [Pw_forum] Spin-Orbit Calculation

be no need for your flag to be there. Also, 'nspin=4' may be redundant considering that you have set 'noncolin=.true.' hope some more hard-core expert will comment on this. good luck (: Roberta Roberta Pigliapochi PhD Student | Grey Research Group University of Cambridge On 8 September 2015

Re: [Pw_forum] Mn Norm-Conserving PP (PBE) with GIPAW

Dear Paolo, Thank you very much for the quick reply and I'm sorry for being stubborn but to me those two PPs don't seem to have the GIPAW reconstruction. Am I talking nonsense? Thank you again. Roberta Roberta Pigliapochi PhD Student | Grey Research Group University of Cambridge On 12 November

[Pw_forum] Mn Norm-Conserving PP (PBE) with GIPAW

to generate it by myself with poor results so far (hopefully I would be taught at the qE winter school, this January!). Thank you very much. Roberta Pigliapochi PhD Student | Grey Research Group University of Cambridge ___ Pw_forum mailing list Pw_forum

[Pw_forum] Hyperfine calculations - Extrapolation of spin density

constant A is calculated from it - n_s (r) - as in Bl*?*chl, Phys. Rev. B, 2000. Thank you all for the attention, best regards. Roberta Pigliapochi, Roberta PhD Candidate | Grey Research Group University of Cambridge -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] roots not converged using GIPAW (qE 5.0.3)

facing might seem to me pretty much similar to another one already been discussed in this forum ( http://qe-forge.org/pipermail/pw_forum/2009-October/089338.html). I couldn't follow it until the end, though. Thank you really a lot for the attention and the help. Roberta Pigliapochi PhD student

[Pw_forum] GIPAW in qE 5.0.3 - problems computing cholesky decomposition

system, though). Could anyone please help me solve this? Input and output files for the nmr case are as follows. Thank you very much for the attention, Roberta Pigliapochi PhD Student University of Cambridge NMR INPUT (gipaw.x) job = 'nmr' prefix = 'LiFePO4' tmp_dir

[Pw_forum] GIPAW in QE 5.0.2

Thank you very much. Regards, Roberta > Date: Fri, 11 Apr 2014 15:51:24 +0200 > From: davide.ceresoli at istm.cnr.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] GIPAW in QE 5.0.2 > > Dear Roberta, > there is qe-gipaw-5.0.3 prepared for the last Cecam tutor

[Pw_forum] GIPAW in QE 5.0.2

Dear all, does a qe-gipaw implementation exist for quantumEspresso 5.0.2 (corrected to 5.0.3 through espresso-5.0.2-5.0.3.diff)? If so, can it handle with metallic systems? Best regards, Roberta PhD student - University of Cambridge