[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

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[Pw_forum] Regarding LO-TO phonon dispersions for semiconductors and insulators

aiah PhD student University of Hyderabd -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/519ebcf6/attachment.html

[Pw_forum] Fwd: copper norm-conserving pseudopotential

Chemistry > University of Western Ontario > ** > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Pietro Bonfa' - PhD stude

[Pw_forum] Fwd: copper norm-conserving pseudopotential

On 04/24/2014 04:25 PM, Amin Torabi wrote: > Lorenzo, > > Any idea where I can get one? > I think there are a couple here: cheers > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Pa

[Pw_forum] "DFT+U"

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[Pw_forum] "DFT+U"

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[Pw_forum] "DFT+U"

Dear Dr. Costanzo, you can set U by using Hubbard_U(i), (i=1,ntyp) in the 'system' namelist: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3120527 The details on what is U are in this paper: PRB 71, 035105 (2005) (see lda_plus_u_kind in PW input docs). Hope this helps,

[Pw_forum] tpss: too many bands are not converged

Dear Davide, Mete-GGA functional such as TPSS are known to have convergency problems and numerical instabilities during scf cycles, specifically when the unit-cell contains a lot of free volume, such as in your case probably. You can try to decrease the size of the unit-cell in order to minimize

[Pw_forum] "DFT+U"

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[Pw_forum] Fwd: copper norm-conserving pseudopotential

e Jussieu 75252 Paris C?dex 05 -- next part ------ An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/513ead92/attachment.html

[Pw_forum] Mixing factor-errata corrige

would you set for a scf calculation of a simple cubic > zirconia, ZrO2, with the aim of obtaining the DOS? > Thank you all, > Tommaso Francese > Universit? C? Foscari of Venice -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_

[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

8666 1.308228666 F 3.924790294 1.308274780 1.308274780 K_POINTS automatic 6 10 10 0 0 0 * -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/f224b49b/attachment.html

[Pw_forum] tpss: too many bands are not converged

Dear all, I've been trying to calculate a polymer using tpss. I already fully optimised it with different functional (pbesol, pw91, hse) and pseudopotential (nc, paw). For some reason (apologise my ignorance if it should be well known) when I try to calculate using tpss nc the system simpl

[Pw_forum] Fwd: copper norm-conserving pseudopotential

list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario ** -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/3fa81352/attachment.html

[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

you need to close the namelist with a "/" -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] q-mesh breaks symmetry

Dear Nh Ben, Sorry, I haven't found time to look at your system more carefully (well, I tried, but it seemed to run, at least the first q vectors, with PBE-PAWs). If you are interested in my Thesis, the link http://opus.kobv.de/tuberlin/volltexte/2002/152/ leads to it; discussion about

[Pw_forum] tpss: too many bands are not converged

> From: yves.ferro at univ-amu.fr > Date: Thu, 24 Apr 2014 14:18:10 +0200 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] tpss: too many bands are not converged > > Dear Davide, > > Mete-GGA functional such as TPSS are known to have convergency p

[Pw_forum] xcrysden

: http://pwscf.org/pipermail/pw_forum/attachments/20140424/b4a0be93/attachment.html

[Pw_forum] QE 5.0.99: invalid pointer error

On Tue, 2014-04-15 at 17:01 +0400, ? ??? wrote: > Checking electric2...*** Error in > `/home/metalian/Quant/espresso-current/PW/src/pw.x': free(): invalid > pointer: 0x0580d290 *** should be fixed now. Thank you for reporting this Paolo -- Paolo Giannozzi, Dept. Chemistry&Physic

[Pw_forum] how to expolit the parallelism

On Sat, 2014-04-19 at 16:47 +0100, Davide Tiana wrote: > Looking on the output I can only have the dense one: > Dense grid: 1142409 G-vectors FFT dimensions: ( 108, 108, 192) > > how can I know the smooth dimensions? if you do not specify ecutrho > 4*ecutwfc, Smooth grid = Dense grid > 2

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

I would increase degauss by at least a factor 10. The kind of behavior you have is typical of metals that are not treated as such. degauss=0.001 is very small and it may not have enough effect. For a Gamma-only calculation, K_POINTS gamma is faster (allows the usage of memory- and cpu-saving tri

[Pw_forum] problems with pp.x plot_num=[8,17]

On Mon, 2014-04-21 at 17:31 +0200, Thomas Gruber wrote: > In all cases I have done a previous scf calculation to create a save > folder with "wf_collect=.true.". "plot_num=0" works fine, but: > 1. plot_num=8 > I have the same input file, just with the different plot_num and I got > the error, t

[Pw_forum] Thermo

On Mon, 2014-04-21 at 10:58 +0200, Suza W wrote: > (1) CVS gets stuck at thermo_pw/src/write_read_energy.f90 . just tried, it works for me P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-5