Re: [Pw_forum] Pw_forum Digest, Vol 106, Issue 12

Доброго времени суток! Я нахожусь в отпуске с 3 по 11 мая. К сожалению не могу Вам ответить оперативно. При первой возможности я Вам отвечу. С Уважением, Антон Кулиш ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] [QE-GPU] Maxwell architecture

Hello Gunnar, On May 11, 2016, at 4:15 PM, Gunnar Palsson wrote: > My question is: Is there a way to compile QE-GPU with the Maxwell > architecture and if so how? I read on the forum that unfortunately the > Maxwell architecture does not do double precision very well.

[Pw_forum] Ifort version

Dear all, I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should I upgrade ifort? Thanks in advance, Alexander. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] crmno4 structure is not converging

Dear Rajkamal.A. You will hardly perform a calculation such as yours with NC PPs (mt=Martins-Troullier norm-conserving pseudopotentials) and with a 30Ry cutoff on wavefunctions. Check *always* convergence wrt the basis set *before* starting production runs. HTH Giuseppe On Thursday, May 12,

Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

Dear Filippo, Thank you very much for the quick and informative reply. It seems that I’m out of luck then. However I would still be interested in testing the double precision capabilities of the two cards with QE-GPU if possible. Is there a workaround for the error I’m getting? Also do you

[Pw_forum] G vector used to represent wfcs

Hello QE users and developers, I'm trying to figure out how G vectors in PWscf are selected to represent the corresponding wfcs. Could someone tell me if the following is the only criterion used to determine G vectors? abs(G+k)^2 * hbar^2 / (2m_e) < E_cut and does the code basically start from

Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

On May 12, 2016, at 1:31 PM, Gunnar Palsson wrote: > Is there a workaround for the error I’m getting? I can pass you a couple of files to swap. Personally I believe it is just a curiosity exercise and nothing great will come out from it but if you insist it isfine for me

Re: [Pw_forum] Ifort version

Hello Alexander, On May 12, 2016, at 12:29 PM, Alexander Martins wrote: > I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should I > upgrade ifort? can you tell us the exact version of ifort (ifort --version) and can you give us a bit more details

Re: [Pw_forum] Ifort version

I never had any problem with this version: $ ifort --version ifort (IFORT) 12.0.2 20110112 Paolo On Thu, May 12, 2016 at 12:29 PM, Alexander Martins wrote: > Dear all, > > > I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should > I upgrade

Re: [Pw_forum] Ifort version

Hi Paolo, $ ifort --version ifort (IFORT) 12.0.5 20110719 Another person was trying to compile the QE 5.3. In this afternoon, I will try this compilation and report here the possible errors. Thank you, Alexander. 2016-05-12 9:51 GMT-03:00 Paolo Giannozzi

Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

Filippo, I would be very grateful if you could send me the files to swap! I think you are probably right that it is a curiosity exercise but I’d like to take a whack at it. There might be room in our budget to go for a card like the GTC 1080 down the road, which looks very cool indeed. Best

Re: [Pw_forum] [QE-GPU] Maxwell architecture

Hello Gunnar, I would recommend Kepler cards (K80 or K40) or even Fermi cards (m2090 or c2075) for QE. If you are limited by budget, then it would be worth to try the Titan Z and Titan Black which performs decently on QE. I found that 2x Titan Z can double the scf speed comparing to 4x c2075.

Re: [Pw_forum] G vector used to represent wfcs

Dear Ryky, For more details about the G vector generation you can take a look in the ggen subroutine in Modules/recvec_subs.f90. Take a look also in n_plane_waves.f90 In gereral the G vectors are determined with the condition G^2 * hbar^2 / (2m_e) < E_cut(density)=4*E_cut(wfc) (without the k

[Pw_forum] Grimme C_ij for epitaxial graphene

Hi all, I'm trying to calculate some basic properties of graphene on various substrates using Grimme correction for VdW interactions. The Grimme corrections seem to deteriorate the results (lattice parameter and binding energy) of the graphene as well of the substrate compared to

[Pw_forum] gipaw.x

Hello I'm trying to obtain the NMR spectrum of ethanol using the gipaw.x program. I managed to install gipaw.x in the espresso-5.4.0 version. I think it is working fine. But I can not find any tutorial that explains how to extract the spectrum from the output file. My input is:

Re: [Pw_forum] Grimme C_ij for epitaxial graphene

There is no way I think to do what you want other than modifying the code: Modules/mm_dispersions.f90. It is clearly written and commented so it is not difficult to locate the places to modify Paolo On Thu, May 12, 2016 at 8:22 PM, Matthieu Fortin-Deschênes <

Re: [Pw_forum] Grimme C_ij for epitaxial graphene

Hi Matthieu, I was curious as to which substrates you are putting graphene on. Because if you are looking at either ionic solids or metals, the Grimme corrections are going to be a bit too strong, but it can be fixed. We have had success for calculating adsorption energies on

Re: [Pw_forum] Fermi Surface Visualization

The code you mention was superseded since v.5.3 by code PP/src/fermisurface.f90, executable fs.x Paolo On Wed, May 11, 2016 at 11:38 PM, Vijay Khanal wrote: > Dear Developers and users, > > As a first part of Fermi surface visualization task of Nickel, I have been >