[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

ersity China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081010/62ef8438/attachment.htm

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

> Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > 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/20081010/68d88c6e/attachment.htm

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

523 // fax:+386-1-477-3822) > > ___ > 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 pa

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

___ > 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/20081010/b2e2930c/attachment-0001.htm

[Pw_forum] WFC convergence in NEB calculation

Dear Janos, the only thing that jumps out is the ecutrho - for ultrasoft I'd go for 8 times the ecutwfc, as a starting point. You mention that you raised it to 5 times (presumably from 4) - this is still too little. Second, try decreasing mixing beta below 0.1 . A few extra bands (but not rem

[Pw_forum] WFC convergence in NEB calculation

Dear PWSCF community, I already asked these questions a good while ago, but unfortunately none of the resposes solved my problem. This would be the following: I want to study relative 'simple' proton transfer reaction on a ZnO surface (surface slab represented with a hexagonal supercell and ul

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

477-3523 // fax:+386-1-477-3822) > > ___ > 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/20081010/63504012/attachment.htm

[Pw_forum] Use different type of PP

T GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081010/96df8260/attachment.htm

[Pw_forum] Should I scrap the nonanalytic part of DM in electroded thin films?

Stefano, Nicola, Thank you for your comments -- this is some good food for thought! Making electrodes an explicit part of the calculation will surely be necessary in the case of thin-ish films, but it opens its own big can of worms (band alignment between components with DFT band gaps, etc; I bet

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

xu yuehua wrote: > the whole progress of installation: I do not see where XCRYSDEN_SCRATCH is set. You need to: - remove everything Xcrysden-related from everywhere, including .bashrc - reinstall from scratch > [..] is there any other problem ? I have no problem at all! (well, actually I hav

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

On Fri, 2008-10-10 at 21:28 +0800, xu yuehua wrote: > the former. > the problem is so strange. Y is what ? Probably a symbol for "unknown" ...#@!#... > i have not specify any directory named as "Y" > and i > ls -al found the > drwxr-xr-x 4 jdong phys96 2008-10-10 17:56 Y > > and th

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

xu yuehua wrote: > the problem is so strange. Y is what ? > i have not specify any directory named as "Y" sure? really? didn't you answer "Y" to any question during installation? Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

On Fri, 2008-10-10 at 20:54 +0800, xu yuehua wrote: > yes ,i get the information : > jdong at sgi4700:~> env | grep XCRYSDEN > XCRYSDEN_SCRATCH=/disk2/jdong/xyh/xcrys_tmp > XCRYSDEN_TOPDIR=/disk2/jdong/xyh/XCrySDen-pre1.5bbin-static This looks OK. Are you sure you still get "Y/xc_***: no such fi

[Pw_forum] is there a pseduo potential about the C Perdew-Burke-Ernzerhof (PBE) NC ?

Dear Wei Zhou, please notice that you can mix NC and US pseudo-potentials in PWscf Iodine is an sp element in the forth row and it is likely to need an only moderate cutoff (22 Ry in the paper by Brandon Wood and Nicola Marzari quoted in the "details" entry on the pseudo-potential web-

[Pw_forum] is there a pseduo potential about the C Perdew-Burke-Ernzerhof (PBE) NC ?

Wei Zhou ha scritto: > I pseudo potential or Perdew-Burke-Ernzerhof (PBE) NC carbon > potential. Dear Wei Zhou, there are several matching pseudopotentials in the library. Rememeber that it is perfectly safe to mix norm-conserving (NC) and ultrasoft pseudopotentials, as long as they use the sam

[Pw_forum] possible bug in scatter_forw.f90

Dear Manoj On Friday 10 October 2008 05:20, Manoj Srivastava wrote: > Any follow ups on the message below? Alexander? > > Regards, > Manoj > > On Wed, 8 Oct 2008, Manoj Srivastava wrote: > > Dear All, > > Is any body familiar with the scatter_forw.f90 subroutine of PWCOND? I > > think there is a

[Pw_forum] Perturbation in electronic field

_forum > > -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com P.O.Box 603 Beijing 100190 China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081010/6d041853/attachment-0001.htm

[Pw_forum] unit of the polarization (Paolo Umari)

Dear Chen, The electric field is treated in Rydberg atomic units in pw.x in this way: 1)The polarization P(\Psi) is calculated as sqrt(2.)*<\Psi|r|\Psi>/Omega where \Psi is the slater determinant of the KS wavefunctions, Omega is the valume of the simulation cell, and the expectation value of th

[Pw_forum] Regarding raman intensity

Dear All, Could anyone please tell me how to get raman intensity values from raman tensors those are calculated at gamma point?. For 2 atom per unit cell, I have 6 no. of tensors matrices. I have confusion that in 2 dimension there should be only 4 optical phonons and corresponding 4 no.

[Pw_forum] k-points mismatch

Eyvaz Isaev wrote: > [...] first I did phonon calculations for a base centered > orthorhombic cell (ibrav=9) using 4x2x2 mesh (10 q-points) > and got an error message from q2r.x "q not allowed" [...] > Then I tried to generate q-points using kpoints.x which stated > that 4x2x2 mesh "has not th

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

On Fri, 2008-10-10 at 18:09 +0800, xu yuehua wrote: > en,en > i have set the absolute path XCRYSDEN_SCRATCH. but the error stills > is the problem > of pre-compile ? i found the errors are the same whether i run > the ./xcconfire or not (directly run xcrysden after tar xf the > package). >

[Pw_forum] k point convergence of dielectric properties

Dario, great detective work - and more remarkable than I would have guessed (although I've been a fan for years of the shifted grids). What Stefano said so clearly is related to the original idea of Alfonso Baldereschi (PRB 7, 5121 (1973)) and generalized by Chadi and Cohen (PRB 8, 5747 (1973)

[Pw_forum] Regarding raman intensity

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[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

On Fri, 2008-10-10 at 10:44 +0800, xu yuehua wrote: > hi everyone here: > i have installed the xcrysden (XCrySDen-pre1.5bbin-static) to linux > system .and when I ran xcrysden, the > graphic interface can appear, but could open any file ,when i open > some file ,the error message is below "error

[Pw_forum] Use different type of PP

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[Pw_forum] about relaxation

meghdad saeedian wrote: > i get the famous error message: "not orthogonal oporation" > i do use the symmetry-conserving Wentzecovic algorithm. > so what's the point? what's the version of the code? P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

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[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

xu yuehua wrote: > "error couldn't change working directory to "Y/xc_23632": > no such file or directory" likely you did something wrong during installation. Remove everything and try to reinstall Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] k point convergence of dielectric properties

forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081010/e4d3a952/attachment.htm

[Pw_forum] k point convergence of dielectric properties

Dear Dario, this is an issue related to the fact that a shifted grid in the fcc Bravais lattice has lower symmetry than cubic... just think of the simplest 1 1 1 1 1 1 grid that should contains one single point L=(1/2 1/2 1/2) but actually represents the 4 (rotationally but not translatio

[Pw_forum] Perturbation in electronic field

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[Pw_forum] Perturbation in electronic field

e la pens?e - Jean Piaget 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/20081010/8ce30e18/attachment.htm

[Pw_forum] Bug in axsf generation?

I have an axsf file that I have generated with quantum espresso's cppp. I have checked with the specification of the axsf file format, and the output from quantum espresso is consistent with that. My file starts with: ANIMSTEPS 100 CRYSTAL PRIMVEC 1 8.4668353370.0

[Pw_forum] phonon error

zahra sadat naghavi wrote: > from phq_readin : error # 9 > k-points are odd > /for lnscf=true/ > and from phq_init : error # 1 > wrong order of k points > /when I run nscf file / > /in a point other than gamma./ > /I dont know what should I do !/ you should read more c

[Pw_forum] is there a pseduo potential about the C Perdew-Burke-Ernzerhof (PBE) NC ?

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