[Pw_forum] projwfc.x issue crashes in large scale cases

. Is there a way around for the projwfc.x to use less memory by playing with parallelization options? I have used for SCF: -npool 18 -ntg 4 -ndiag 32, and wf_collect = .true. Is there a way to get estimation of used RAM? Thanks in advance, Martin Gmitra Uni Regensburg, Germany

[Pw_forum] projwfc.x crashes for large cases

: -npool 3 -ndiag 32 Few more details below. Many thanks in advance for any hint, Martin Gmitra Uni Regensburg, Germany For the calculations I am using relativistic USPP with tefield and dipfield =.true., input for projwfc.x: prefix = 'ppr', outdir = '/scratch/' , lsym = .FALSE

[Pw_forum] vdW functional not implemented for spin polarized runs

therefore to semi-empirical dispersion term (DFT-D) implemented in QE. What is your opinion to spin-polarized calculation using the DFT-D? Best regards, Martin Gmitra Uni Regensburg Germany

[Pw_forum] magnetic moments in graphene with single vacancy :: discrepancy

that USPP and NCPP could not be the reason for the discrepancy, or? Could you comment please on the origin of the discrepancies between QE and LAPW? Best regards, Martin Gmitra Uni Regensburg, Germany -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org

[Pw_forum] magnetic moments in graphene with single vacancy :: discrepancy

s between QE and LAPW? Best regards, Martin Gmitra Uni Regensburg, Germany -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130509/dd83a913/attachment.html

[Pw_forum] negative phonon frequencies again :: graphene

? It seems that Martins-Troullier method for PP is more robust. Could anyone comment on it please? Best regards, Martin Gmitra Universit?t Regensburg Institut I - Theoretische Physik Universit?tsstra?e 31 D-93040 Regensburg Deutschland/Germany -- next part -- A non-text

[Pw_forum] negative phonon frequencies again :: graphene

figure, does not make the frequencies positive for selected negative frequency (ecutwfc=57, ecutrho=340), see arrow at middle figure. None of this variation brings me to success. Could you please comment or give some advices? Best regards, Martin Gmitra Universit?t Regensburg Institut I - Theoretische

[Pw_forum] Problem in Bands of Graphene Nanoribbon

Hi! Such "crowded" bands one sees also for film calculations. Comparing to 2D codes (e.g. FLEUR) I have seen that increasing vacuum clears the "crowded" high energy states. Martin Gmitra Spintronics group Uni Regensburg, Germany On Mon, Jul 2, 2012 at 2:52 PM, Gio