[Pw_forum] Recently generated Ultrasoft PP (IMPORTANT)

Just a reminder: * USPP generated with ld1.x may have been incorrectly written to UPF format v.2 in all 4.0.x versions . The error may have been small enough to go unnoticed but may be not negligible. All USPP in UPF format tagged as version 2.0.0 should be regenerated. Paolo --

[Pw_forum] PLOT for Electron Localization Function

Dear PWSCF users. I want to plot ELF (electron localization function) in 2D figure. I found some points of values of ELF are negative. I think it should be 0 < ELF(x) < 1.0. I used USPP pseudo potential. Can't we use USPP pseudo potential for ELF calculation ? Sincerely. Yukihiro Okuno.

[Pw_forum] cp.x and UPF

> Try to remove the ">" from the CP code and recompile, then > it shall work. In theory it should have worked before as > well, but it seems like the change was lost somewhere in > time. I recompiled the CP code removing the ">" and it works! Thank you Lorenzo, Carlo

[Pw_forum] Possible reason for "ortho went bananas"

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[Pw_forum] Ti

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[Pw_forum] Choice of irreducible representations with ph.x

Here follows the input file for the preliminary scf calculation done using pw.x: Thanks, Cristian --- &CONTROL calculation = "scf", prefix = "CoM", pseudo_dir = "/scratch/userinfm/cne0fm4a/pseudo/", outdir = "/scratch/userinfm/cne0fm4a/CoM/results/", verbosity=

[Pw_forum] cp.x and UPF

On Thu, 02 Apr 2009 10:42:59 +0200, Carlo Nervi wrote: > This means also that in my previous geometry optimization the pw.x > misunderstood ? Try to remove the ">" from the CP code and recompile, then it shall work. In theory it should have worked before as well, but it seems like the change was

[Pw_forum] PLOT for Electron Localization Function

On Apr 2, 2009, at 14:45 , yukihiro_okuno at fujifilm.co.jp wrote: > Can't we use USPP pseudo potential for ELF calculation ? didn't you notice a message warning: elf + US not fully implemented in the output file? See also: http://www.democritos.it/pipermail/pw_forum/2008-July/009537.html

[Pw_forum] Choice of irreducible representations with ph.x

I rechecked the nrapp option in the cvs version of ph.x, but I cannot find any problem. Could you please send the input of pw.x, just to see if I can reproduce your problem. Andrea On Tue, 2009-03-31 at 14:57 +0200, Cristian Degli Esposti Boschi wrote: > I would like to perform a phonon calcula

[Pw_forum] I

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[Pw_forum] cp.x and UPF

Thanks Paolo. Below there is the output of the command "head -55 /opt/QE/pseudo/H.pbe-rrkjus.UPF" The pseudopotential was generated using ld1.x as included in 4.1CVS version. There is a line with ". Also, the line "generated=..." should not be within the PP_INFO section? I tried to generate the

[Pw_forum] cp.x and UPF

On Apr 1, 2009, at 21:16 , Carlo Nervi wrote: > However, when I try to use cp.x for MD the following message appears: > > Reading pseudopotential for specie # 1 from file : >/opt/QE/pseudo/H.pbe-rrkjus.UPF >file type is 0: Old CPV NC PP $ grep 'file type is' */*f90 (found in CPV/read_

[Pw_forum] cp.x and UPF

I forgot to mention that I'm using the 4.1CVS version of QE. Does anybody could suggest me what I'm doing wrong? Thank you, Carlo Carlo Nervi ha scritto: > Dear all, > I suppose I've correctly generated some pseudopotentials > using the atomic tool ld1.x included in QE: > H.pbe-rrkjus.UPF > Ru.

[Pw_forum] maybe a bug in the QE 4.0.4 (Stefano Baroni)

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[Pw_forum] disconverge about phonon calculation

Hi, Try using reduced alpha_mix(1)=0.1 (in *.ph.in), default is 0.7. > tr2_ph=1.0d-8, > lnscf=.true., You use quite high threshold for phonons, default is 1.e-10. At least my experience tells me you do not need lnscf keyword if you use nq1,2,3 and ldisp=.true. options. It is quite useful

[Pw_forum] maybe a bug in the QE 4.0.4 (Stefano Baroni)

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