Dear Alaska, if you want to calculate the electron-phonon coupling at a given q-point you can use the option 'simple' and this is the old calculation without linear interpolation over q-points. In the case 'simple', everything work by specifying nk1, nk2, nk3 in the phonon run with trans=.false. . In the case you want to carry out the linear interpolation in arXiv:cond-mat/0504077 the situation is different and I cannot help you too much as I did not work on this part of the routine.
All the best, Matteo. Le 18/06/12 09:51, pw_forum-request at pwscf.org a ?crit : > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. electron_phonon="interpolated" with trans=.false. fails > (Alaska Subedi) > 2. Re: electron_phonon="interpolated" with trans=.false. fails > (Alaska Subedi) > 3. d-orbitals in fully relativistic pseudopotential for Carbon > -- band gap in graphene (Martin Gmitra) > 4. Re: Regarding calculation of nmr spectra using gipaw.x > (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 17 Jun 2012 16:36:52 +0200 > From: Alaska Subedi<asubedi at gmail.com> > Subject: [Pw_forum] electron_phonon="interpolated" with trans=.false. > fails > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID: > <CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Dear All, > > > I would like to calculate to phonon calculations on a coarser gird and > then do electron-phonon calculation on a finer grid. However, this > does not seem to be possible anymore in version 5.0. The program > crashes in the elphon subroutine while calling davcio_drho. > > > Any pointer to fix this error would be greatly appreciated. I have > attached my input files below. > > Thanks, > Alaska > > $ cat Pt-ep1.scf.in > > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='Pt', > tprnfor = .true., > tstress =.true., > pseudo_dir = './pseudo/', > outdir='./tmp/' > / > &system > ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =30.0, > ecutrho =250.0, > la2f = .true. > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Pt 0.0 Pt.rel-pz-n-rrkjus.UPF > ATOMIC_POSITIONS > Pt 0.0000000 0.00000000 0.0 > K_POINTS AUTOMATIC > 4 4 4 0 0 0 > > > $ cat Pt-ep1.ph.in > > phonons of Pt > &inputph > amass(1)=195.078, > prefix='Pt', > fildvscf='dvscf' > outdir='./tmp' > fildyn='ptdyn', > tr2_ph=1.0d-16, > / > 1.0 0.0 0.0 > > > $ cat Pt-ep1.ep.in > > phonons of Pt > &inputph > amass(1)=195.078, > prefix='Pt', > fildvscf='dvscf' > outdir='./tmp' > fildyn='ptdyn', > tr2_ph=1.0d-16, > trans=.false. > electron_phonon='interpolated' > / > 1.0 0.0 0.0 > > > ------------------------------ > > Message: 2 > Date: Sun, 17 Jun 2012 17:52:21 +0200 > From: Alaska Subedi<asubedi at gmail.com> > Subject: Re: [Pw_forum] electron_phonon="interpolated" with > trans=.false. fails > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID: > <CAJdU21M_2nWD4qUwhuvTQETTVHnTjy6JL8b-30bw2Ye9MjvGiw at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > >> The program >> crashes in the elphon subroutine while calling davcio_drho. > > It seems the problem is that the arrays int3 and int3_nc (and possibly > others) do not get allocated when trans = .false. as they have now > been removed from allocate_phq.f90. > > > Alaska > > > ------------------------------ > > Message: 3 > Date: Sun, 17 Jun 2012 19:18:28 +0200 > From: Martin Gmitra<martin.gmitra at gmail.com> > Subject: [Pw_forum] d-orbitals in fully relativistic pseudopotential > for Carbon -- band gap in graphene > To: pw_forum at pwscf.org > Message-ID: > <CAG-DMb2BfOOyvVZSNoqCfGU1i-tTO+kqNqTe9b8opTAz8LHg4g at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Dear all, > Could you provide an advice how I can generate fully relativistic > pseudopotential for Carbon which > would include effect of unoccupied d-orbitals? > > We have learned [Phys. Rev. B 80, 235431 (2009)] using fully potential > linearized augmented > plane wave techniques (FPLAPW: Wien2k, FLEUR) that spin-orbit coupling > leads to band gap > opening in graphene at K-point of about 24 micro eV. If d-orbitals are > not taken into account > the band gap shrinks below 1 micro eV. The band gap I have obtained by > using QE v5.0 and > generating a fully relativistic pseudopotential with ld1.x for Carbon > atom is 0.96 micro eV, which > agrees well with FPLAPW techniques when d-orbitals are not considered. > > Is it possible to generate fully relativistic pseudopotential for > Carbon atom which would include > effects of d-orbitals for spin-orbit coupling induced band gap in graphene? > > Best regards, > Martin Gmitra > > > ------------------------------ > > Message: 4 > Date: Mon, 18 Jun 2012 08:50:52 +0200 > From: Lorenzo Paulatto<lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] Regarding calculation of nmr spectra using > gipaw.x > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID: > <CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh<prasenjit.jnc at > gmail.com>wrote: > >> while calculating the nmr spectra using gipaw, is it necessary to use the >> paw pseudopotential for all the atoms or is it sufficient if we use the paw >> pseudopotential for the element for which we want to calculate the spectra? >> >> > Dear Prasenjit, > I'm quite sure that the latter is true, i.e. only for the atoms whom > spectra you wish to calculate. However, they do not need to be PAW, but > they must include GIPAW data for wavefunction reconstruction. Even if they > are PAW, the keyword use_paw_as_gipaw must have been specified at > generation time in order to have the reconstruction data stored in the file. > > If you have some PAW dataset without reconstruction data, it is trivial to > regenerate them with the data. Even if you don't have the ld1.x input file, > all the necessary input variables are in the file's header. > > bests > -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Mineralogie et de Physique des Milieux Condenses de Paris Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
