[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

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[Pw_forum] Pw_forum Digest, Vol 48, Issue 71

On Jun 28, 2011, at 18:58 , Nicola Marzari wrote: > 1) the converter fhi2ups might have been changed in the last 5 years, > but now things work properly it has changed, even recently, but I haven't seen anything justifying weird results. I remember however there have been reports of funny

[Pw_forum] Pw_forum Digest, Vol 48, Issue 71

Thanks Deyu Lu - it looks like 1) the converter fhi2ups might have been changed in the last 5 years, but now things work properly 2) we should remove O.pbe-mt.UPF from the pseudo table, and replace it with a O.pbe-mt-new.UPF, that is your O.cpi.UPF. Paolo, what do you think? As a side

[Pw_forum] q not allowed while using q2r.x

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[Pw_forum] oxygen pseudopotential in tio2

On Jun 28, 2011, at 3:27 , Deyu Lu wrote: > In the end, I was quite confused about the fact that a very small > change > in the mesh (<5d-3 max at 80 a.u.) can cause a difference in the > lattice > constant by 1%. so am I, but this is exactly what is happening here (I tried with ZrO2).

[Pw_forum] including vdwl interactions during phonon calculations

Dear Stefano, Thank you very much for the email. I would need some guidance regarding how to proceed. I went through mm_dispersion.f90 and understood how the forces, energy and stress were calculated. I have been looking at the program flow (calculation and printing of dynamical matrix) but did

[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

Hi Hongsheng, The difference is 2*pi, I guess it is just a matter of convention. Regards jia On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao wrote: > Dear Prof. Tone and others, > > I use pre-compiled xc-1.5.24-linux_x86-semishared.tar.gz on my Debian box. > > Now I use the k-path selection

[Pw_forum] oxygen pseudopotential in tio2

On Jun 28, 2011, at 3:27 , Deyu Lu wrote: > There seems to be a bug in the section of O.pbe-mt.UPF, > where Max angular momentum component is set to 1 instead of 2. this should be correct: the projectors have a maximum angular componente l=1, while l=2 is in the local part only > In the

[Pw_forum] oxygen pseudopotential in tio2

Thanks Deyu Lu for this very careful analysis. It looks like the two pseudos are coming from the same source (the FHI fhi98pp repository), but 08-O.PBE.fhi.UPF as a UPF conversion of the abinit PSP library, while O.pbe-mt.UPF as a direct conversion from the fhi98pp output. My first guess is

[Pw_forum] Pw_forum Digest, Vol 48, Issue 71

gt; > If it comes out right, either the conversion was not done > properly or > the converter has been fixed. If it comes out wrong, there > is a problem > with the converter. > > Very much appreciated, > > ??? ??? ??? > nicola -- next part -- A non-text attachment was scrubbed... Name: output.tar.gz Type: application/x-gzip Size: 70548 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110628/ea982ac4/attachment-0001.bin

[Pw_forum] phonon calculation

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