[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

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[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

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[Pw_forum] binding energy of molecular oxygen

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[Pw_forum] convergence

On Mon, 2014-04-28 at 18:33 +0200, Tommaso Francese wrote: > occupations = 'tetrahedra' , tetrahedra are not in principle suitable for scf calculations ... > smearing = 'marzari-vanderbilt' ... and this option is incompaticle with the previous one P. --

[Pw_forum] binding energy of molecular oxygen

Well , H2O and O2, which will be more accurate, by using DFT-GGA? Or both are inaccurate? Best wishes! -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Giuseppe Mattioli Sent: Monday, April 28, 2014 4:33 PM To: PWSCF Forum Subject:

[Pw_forum] convergence

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[Pw_forum] binding energy of molecular oxygen

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[Pw_forum] How to calculate the adsorption free energy of a O2*

Department of chemistry and molecular Wuhan University Wuhan, China Email: cjxxjc729 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/d87b117f/attachment.html

[Pw_forum] binding energy of molecular oxygen

Thanks a lot ! -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Giuseppe Mattioli Sent: Monday, April 28, 2014 4:33 PM To: PWSCF Forum Subject: Re: [Pw_forum] binding energy of molecular oxygen Dear Junxiang Chen If you keep in mi

[Pw_forum] convergence

0000.56020 K_POINTS automatic 4 4 12 1 1 1 ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/ccd344ff/attachment.html

[Pw_forum] binding energy of molecular oxygen

ent of chemistry and molecular Wuhan University Wuhan, China Email: cjxxjc729 at gmail.com QQ: 95508097 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/a41c161d/attachment.html

[Pw_forum] Hello!

: http://pwscf.org/pipermail/pw_forum/attachments/20140428/63c00337/attachment.html

[Pw_forum] binding energy of molecular oxygen

Only to stress the fact that you are not calculating any "free" energy, but only the "internal" energy, given that there is no entropy contribution in your calculations. HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting Junxiang Chen : > yes it is an isolated system > > this cell had bee

[Pw_forum] convergence

000 > O 0.750000.750000.56020 > K_POINTS automatic > 4 4 12 1 1 1 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/0cc6c1f8/attachment.html

[Pw_forum] DFT+U convergence

pbe PPs and LDA PPs yet still struggling. Please find attached, the input files any advice would be much appreciated. Kind Regards Zarah -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/6ba781f7/attachment.html

[Pw_forum] binding energy of molecular oxygen

em, isn't it? -- 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/7f0d0c77/attachment.html

[Pw_forum] espresso 5.0.2 - compiling

On Sat, 2014-04-26 at 06:56 -0700, mohammad moaddeli wrote: > I have successfully installed the 4.3.2 version, but when I tried to > compile the 5.0.1 and 5.0.2 versions, this error appeared: > make[1]: *** No rule to make target `@elpa1@', needed by > `dspev_drv.o'. Stop. you have modified the

[Pw_forum] DFT+U and non-collinear calculations

Dear All, I would like to compare the total energies of various non-collinear magnetic configurations in La2CuO4 (LCO). I started working with pseudopotentials from the PSLibrary, the GBRV library and some home brewed norm conserving Cu pseudos. After a short analysis I realized that the experime

[Pw_forum] binding energy of molecular oxygen

Dear Junxiang Chen If you keep in mind that DFT-GGA is probably one of the less accurate ab-initio methods (also when you do your best), your result seems not to be "far from experiment value". I would rather write in a paper that such a result is "reasonably similar to the experimental va

[Pw_forum] DFT+U convergence

Dear Zarah It's a kind of semiempirical (not a kind of magic, anyway...:-)), but when you deal with metal oxides you may try to correct with +U the O 2p shell. Sometimes the DFT+U(metal,oxygen) approach helps to reach convergence more smoothly than DFT+U(metal). You may want to look at Himm

[Pw_forum] binding energy of molecular oxygen

nd molecular > > Wuhan University > > Wuhan, China > > Email: cjxxjc729 at gmail.com > > QQ: 95508097 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/5b45915a/attachment.html

[Pw_forum] GIPAW in qE 5.0.3 - problems computing cholesky decomposition

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[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

Dear Rajdeep Banerjee, I would suggest to use the latest stable version (5.0.3) of the code instead. Still, stress and tefield cannot be used together, even if you have norm-conserving pseudopotentials . However, forces are available, so you can still do a set of relax calculations for dif

[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

I guess that, as for wannier90, you need to provide Bloch states and eigenvalues on a regular grid covering the full Brillouin Zone, not only the irreducible wedge. Practically speaking, try to perform a nscf calculation using nosym=.TRUE. before using wannier_ham. You might need to specify man