[Pw_forum] "STO Structure breaking - reg."

Dear Muthu V, Still your system is cubic, is this what you want? After the relaxation of the cell there are off-diagonal components in the stress tensor; this might hint at a phase transition into a different kind of cell, but it has not occurred duering your relaxation. There are no

[Pw_forum] choosing k-point in slab calculations

Dear David, If your structure is 2D and with some vacuum let say along Z, then you may be looking for bands in the XY plane which you have periodicity. So your automatic k-points should be look like: (kx ky 1) and for band structure you need to use manual k-vectors and span the XY plane along

[Pw_forum] choosing k-point in slab calculations

Dear Users Suppose, we have constructed a metallic surface and a vacuum slab with some thickness. Normally, these super-cells have no symmetry. My main question is that how we should choose the k-point? Only in the surface or we can choose some points in the inner layers or even vacuum

[Pw_forum] "STO Structure breaking - reg."

Thank you *_* *Muthu.V Project FellowSchool of Physics Madurai Kamaraj University* *, India* *__* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/ef400c06

[Pw_forum] Problems with interrupted electron-phonon coupling calculation

__ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dept. Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> ___ >> Pw_forum mailing list >> 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/20140309/63f72d17/attachment.html

[Pw_forum] QE + EPW

ones:(11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S14-06-17 Singapore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/6c62c0be/attachment.html

[Pw_forum] regarding charge density plot

Thanks for help. I will try. > Dear Himanshu, > >I don't know any direct way, hopefully some one else can help > directly. Otherwise modifying the source code of PP, at least the > value 5 of 'plot_num', producing STM images using the Tersoff-Hamann > method should be close to what you want:

[Pw_forum] Constrained magnetic calculation

gt;> >>> Once lambda is large enough and you reached the targeted state, >>> E_constrain should be negligible w.r.t. the total energy and of the same >>> order of the estimated scf accuracy. From that point on, the energy should >>> not change if you further increase lambda, because your system fulfills >>> (almost) exactly the constraint, so that E_constrain should stay to a very >>> low value. >>> >>> HTH >>> >>> >>> GS >>> >> > > ___ > Pw_forum mailing list > 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/20140309/97d4ea4e/attachment.html -- next part -- A non-text attachment was scrubbed... Name: With_U.pdf Type: application/pdf Size: 3283 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140309/97d4ea4e/attachment.pdf