[Pw_forum] CuO, LDA+U, Pseudopots, etc.

To All responding to my initial thread: I'm amazed and encouraged by the response of the community to my problem. I will be trying your suggestions...e.g., a "rich man's" Wannier projection. Of course, this trapping into a "metastable state" is typical of many highly nonlinear systems of any type

[Pw_forum] CuO, LDA+U, Pseudopots, etc.

Agostino Migliore wrote: > Hello > > Also independently of this specific problem, I use the occasion to say > that sometimes, with finite U, the code gets trapped in local minima for > some values of the "mixing_beta" parameter. Did you characterize the local minimum, by any chance ? The system i

[Pw_forum] how to control the writing of wavefunction

gt; > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Xu Yuehua physics Department of Nanjing university China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/f27b3989/attachment.htm

[Pw_forum] how to control the writing of wavefunction

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[Pw_forum] CuO, LDA+U, Pseudopots, etc.

Hello I refer to cations in solution (e.g., Fe2+/Fe3+). Indeed, I explored all parameters and concluded that "the" minimum can be safely found. The only problem is that for some configuration of the system and some particular value of the mixing_beta parameter the calculation ends on a local minim

[Pw_forum] Local density of electronic entropy

Hello Some useful equations (directly matching your need or providing good grounds) can be found on Phys. Rev. B 58, 13459 (1998) and other papers by F?hnle. Agostino Migliore > > On Dec 10, 2007, at 11:52 , Clark Lee wrote: > >> I am very appreciated getting some literature or theoretical >> ba

[Pw_forum] CuO, LDA+U, Pseudopots, etc.

Hello Also independently of this specific problem, I use the occasion to say that sometimes, with finite U, the code gets trapped in local minima for some values of the "mixing_beta" parameter. Agostino Migliore

[Pw_forum] CuO, LDA+U, Pseudopots, etc.

f.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- A non-text attachment was scrubbed... Name: matteo.vcf Type: text/x-vcard Size: 294 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20071213/3c09b609/attachment.vcf

[Pw_forum] Local density of electronic entropy

Hello Some useful equations (directly matching your need or providing good grounds) can be found on Phys. Rev. B 58, 13459 (1998) and other papers by F?hnle. Agostino Migliore > > On Dec 10, 2007, at 11:52 , Clark Lee wrote: > > I am very appreciated getting some literature or theoretical > back

[Pw_forum] how to control the writing of wavefunction

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[Pw_forum] how to control the writing of wavefunction

On Thu, December 13, 2007 15:06, xu yuehua wrote: > thank you for your detailed analysis. your guess is right .my outdir is > set > to a place,not local to the nodes.i know the reason of my slow > job,although > i did not know it through. > as for how to use a local directory as outdir ,it seems

[Pw_forum] IFC's and eigendisplacements in example06

Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Strange phonon branches appear in phonon dispersion

ose some sum-rules for the acoustic ones, to force them to be > 0 at the Gamma point. > > Acoustic forces are harder to calculate (smaller forces). In your case I > would guess up to 15 cm^1 should be ok for the acoustic ones. > Negative optical ones should not occur. > > Best &g

[Pw_forum] bands_FS.x and spin polarized metals

Wow, what a "home computer"! Moor's law hadn't been invented at that time, right? :-) Are there any copyright issue to prevent me from using it in my presentation about "concise history of personal computer"? Thanks for sharing the precious picture with us! Huiqun Zhou @Earth Sciences, Nanjing

[Pw_forum] how to control the writing of wavefunction

On Thu, December 13, 2007 13:42, xu yuehua wrote: > yes,maybe once i set disk_io="none" ,when something goes wrong ,like > power > is off suddenly,you have to start from scratch .from this point ,it is > wasting time in deed. > but is there an better idea ? > i am wondering I think it is highl

[Pw_forum] CuO, LDA+U, Pseudopots, etc.

On Wed, Dec 12, 2007 at 11:40:56PM -0800, Paul M. Grant wrote: > Simplistically, the initial d-state configuration of Cu2+ in CuO by Hund?s > Rule should be 3d9 (one empty minority spin state state a hole). But, with > nspin=2, lda_plus_u set true, and U=5 eV (arbitrary), the initial minority > s

[Pw_forum] bands_FS.x and spin polarized metals

t;>> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/ae1aef5e/attachment-0001.htm

[Pw_forum] about the precision of energy and some extend problem.

___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/265bb957/attachment.htm

[Pw_forum] FW: about Fermi Energy shift in periodic (q=0) perturbations

we are interested in the limit for q->0. in this limit the total number of electrons does not change and the Fermi energy does not shift (since it is a q/=0 calculation) however the delta_n(q) = \sum_G chi(q,q+G) deltaV_0(q+G) = \sum_G chi0(q,q+G) [deltaV_0(q+G) + 4pi/(q+G)^2 de

[Pw_forum] how to control the writing of wavefunction

On Thu, December 13, 2007 09:06, xu yuehua wrote: > hi all: > in relax ,i do not want to write wavefuntion into disk.for there is no > enough space and time wasting. > can anyone to tell me how to deal with it ? I think setting disk_io='none' in the &control namelist should do the trick, but are

[Pw_forum] bands_FS.x and spin polarized metals

On Thu, 13 Dec 2007, Huiqun Zhou wrote: > Wow, what a "home computer"! Moor's law hadn't been invented > at that time, right? :-) > Are there any copyright issue to prevent me from using it in my > presentation about "concise history of personal computer"? Although I liked it very much, too. I sh

[Pw_forum] Strange phonon branches appear in phonon dispersion

>> >> Dear Dr. Stefano and Dr. Mohr, ^^ That is too much honour for me as I am still working on these two letters. The input below looks ok for me, but two things: 1.) for electronic wavefunctions you choose a 4 4 40 grid. It should be no difference to a 1 1 40 one (becau

[Pw_forum] bands_FS.x and spin polarized metals

Paolo, I'm sure I'm older than you! You're absolutely right. Abend was coined by the designers of the IBM 701. Mean time to failure on the early prototypes of that machine was only about three hours. Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford Uni

[Pw_forum] Optical properties

School of Physics and Microelectronics Shandong University, Jinan 250100, People?s Republic of China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/fc006880/attachment.htm

[Pw_forum] FW: about Fermi Energy shift in periodic (q=0) perturbations

_ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/4f94edac/attachment.htm

[Pw_forum] IFC's and eigendisplacements in example06

ce ?mer. -- ?mer Ko? 100. Y?l University Dept of Physics Van, Turkey -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/5978166a/attachment-0001.htm

[Pw_forum] CuO, LDA+U, Pseudopots, etc.

manwannier.f90 for details) NB: forces and stress currently implemented only for the 'atomic' choice. Hope this helps. Matteo > -- > c u > henning > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/f36ec999/attachment-0001.htm

[Pw_forum] Optical properties

t URL: http://www.nanoscience.unimo.it -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/b9c806a7/attachment.htm