[Pw_forum] Doubt in computation time

achment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090817/9d2c2164/attachment.htm

[Pw_forum] Doubt in computation time

tion? Find it on Yahoo! Local http://in.local.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090817/4bb42d40/attachment.htm

[Pw_forum] spin splitting

Hi Gabriele, I am sorry. Before, there are usually the words "spin up" and "spin down" in the spin polarization cases. I did not see it this time, so I thought something was wrong here. When I looked at the band data again, I saw the number of eigen values are double there, which means one for e

[Pw_forum] spin splitting

| > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- A non-text attachment was scrubbed... Name: si.in Type: application/octet-stream Size: 1089 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090817/055b6107/attachment-0001.obj

[Pw_forum] cp.x: interpolation tables recalculation

Dear users of quantum espresso I ask you any help about the next error message: --- nfiekinc temph temppetot entha

[Pw_forum] Request for Pseudopotentials for Si and H

On Monday 17 August 2009 10:27, Dimpy Sharma wrote: > Thanks for your help, however I did not need these Pseudopotentials as I > already have these ( Si.pz-vbc.UPF and H.pz-vbc.UPF ). they are EXACTLY THE SAME as those you need. *.pz-vbc.UPF is the correct naming convention. > I need the follow

[Pw_forum] Request for Pseudopotentials for Si and H

In data 17 agosto 2009 alle ore 10:27:21, Dimpy Sharma ha scritto: > Si 28.08600 Si.vbc.UPF >H1.00800 H.vbc.UPF You can just rename the file, or change the input. The name of the pseudopotential does not matter, what matter is what's inside (and results should

[Pw_forum] PAW pseudo-potential for Al and Ni

w.democritos.it/pipermail/pw_forum/attachments/20090817/88a95320/attachment.obj

[Pw_forum] Request for Pseudopotentials for Si and H

-- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090815/4ae8319d/attachment.htm -- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 26, Issue 44 -- next part -- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 7890 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090817/a8dbd767/attachment-0001.bin

[Pw_forum] spin splitting

Dear user, vtmtrinh at caltech.edu wrote: > Dear PWSCF Users, > > Does any of you know how to calculate spin splitting using QE? More > clearly, if I have 2 structures (Si 8-atom cell), one at equilibrium and > the other one with atoms being displced according to phonon mode. I would > like cal

[Pw_forum] Reply (was Frequency and zero point energy calculations)

Dear Lihui, oulihui666 wrote: > Dear Gabriele Sclauzero, > I am intend to calculate the frequency of CO2 molecule, so I should > perform scf calculation at first, when setting k points as gamma, it > will appear a error in the process of calculating frequency, as follows: > ***

[Pw_forum] About zero point energy

> (5) > matdyn.x < phdos.in (Calculating phonon density of states) > and this will produce a file called "Al.phdos" which contains the > phonon density of states. Now by typing: > awk '{e=e+2*1/2}END{print e/33.357*4.1357/1000}' Al.phdos Dear Lihui, I would be careful in getting quantities vi

[Pw_forum] About zero point energy

Hi Nicola, > --- On Mon, 8/17/09, Nicola Marzari wrote: > Question for Eyvaz - does the qha code do the integrals in > reciprocal space, or via the pdos ? QHA calculates zero point energy (and others, too) via pdos. It is rather straightforward, and I did not see any considerable deviation f

[Pw_forum] Doubt in computation time

Dear Neel, there is no difference. You can specify the size of your unit cell using different units of measure, but provided you convert your units correctly, you will of course have the same unit cell, and same computational cost. Of course you can use larger cells that contain multiples of

[Pw_forum] question about PWCOND

I am sorry I forgot to mention the value of 'eps', it is 1.d-8. Thanks, Manoj Srivastava University of Florida Gainesville, FL On Sun, 16 Aug 2009, Manoj Srivastava wrote: > Dear Alexander and PWSCF users, > I have a question about an expression in the scatter_forw.f90 subroutine, > specificall