Dears Giuseppe Mattioli, Matteo Cococcioni, Mehmet Topsakal, Suza W, Thanks to all of you ! I will try to give a general opinion to your suggestions. I read the article suggested by Giuseppe and Matteo, it seems to me just what I needed so I am looking forward to try it. I and my collaborators are trying to run the same calculations both on QE and WIEN2K in order to compare the results, unfortunately WIEN2K is a full electron code and is too computational demanding for extensive tests (do not talk about non-collinear ). I join to the legitimate question raised by Suza because at the moment I can not give any answers.
Thanks again for the nice working you are doing on QE developing, I wish I could give my contribution in the future Best regards, Simone 2014-06-06 12:00 GMT+02:00 <pw_forum-request at pwscf.org>: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/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. QE capabilities Inquiry (chad mckee) > 2. Re: Fwd: Full LDA+U calculation on orbitals with different > orbital angular momentum l (Giuseppe Mattioli) > 3. Re: Fwd: Full LDA+U calculation on orbitals with different > orbital angular momentum l (Matteo Cococcioni) > 4. Problem in VC-relaxation with fixed atomic positions > (Marcos Ver?ssimo Alves) > 5. Re: Problem in VC-relaxation with fixed atomic positions > (Arles V. Gil Rebaza) > 6. QE v5.1 problem with projwfc.x when using rVV10 functional > (Jin Chang) > 7. Re: Problem in VC-relaxation with fixed atomic positions > (Marcos Ver?ssimo Alves) > 8. Re: how to judge movement of HOMO and LUMO (Rajdeep Banerjee) > 9. help (Anik Shrivastava) > 10. Re: Fwd: Full LDA+U calculation on orbitals with different > orbital angular momentum l (Mehmet Topsakal) > 11. Re: QE v5.1 problem with projwfc.x when using rVV10 > functional (Lorenzo Paulatto) > 12. R: Fermi energy (DELLACA' Valentina (CRF)) > 13. Re: Fwd: Full LDA+U calculation on orbitals with different > orbital angular momentum l (Suza W) > 14. Re: Problem in VC-relaxation with fixed atomic positions > (N. Plugaru) > 15. Re: Problem in VC-relaxation with fixed atomic positions > (N. Plugaru) > 16. xcrysden (Tommaso Francese) > 17. Re: xcrysden (Tone Kokalj) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 5 Jun 2014 08:35:49 -0700 (PDT) > From: chad mckee <chadm_ at yahoo.com> > Subject: [Pw_forum] QE capabilities Inquiry > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > Message-ID: > <1401982549.74398.YahooMailNeo at web124903.mail.ne1.yahoo.com> > Content-Type: text/plain; charset="utf-8" > > Hello, > > I?m interested in computing anharmonic corrections to hydrogen > stretching frequencies on various transition metal oxide surfaces, and > have been looking around for software that will do this.? Can anyone tell > me if the QE software > suite is capable of performing such calculations? > ? > Thanks, > > Chad > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140605/99dca64b/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Thu, 5 Jun 2014 18:10:30 +0200 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with > different orbital angular momentum l > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <201406051810.30922.giuseppe.mattioli at ism.cnr.it> > Content-Type: Text/Plain; charset="utf-8" > > > Dear Simone > AFAIK the DFT+U+V method (which permits to apply different U corrections > on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum > Chem. > 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can > provide better information, if they read this post... > HTH > Giuseppe > > On Wednesday 04 June 2014 16:30:35 simone marocchi wrote: > > Dear QE users, > > I am studying an organic complex with rare earth > > metals (only collinear case, without spin-orbit coupling at the moment). > > Some articles, as for example: > > > > PRB 75, 045114 (2007) > > ACS Nano, 2014, 8 (5), pp 4662?4671 > > > > indicate that for a correct description of the rare-earth compounds > > could be necessary to apply the Hubbard-U corrections both on the f and > > d electrons of the same atom. If I have understood correctly, now the > pw.x > > code can apply > > the Hubbard correction only on the electrons with the maximum l of each > > atomic species (for example, in the rare-earths case the f electrons) > > > > In my output is written the line > > > > "full LDA+U calculation, Hubbard_lmax = 3" > > > > I would like to know if it is possible to modify the code in order to > > enable the Hubbard corrections separately, both on the d and f electrons > > (with different values of U and J, overall 4 parameters). > > > > Approximately, how much effort would require such change ? > > > > > > Thanks for any help, > > Regards > > > > -- > > Simone Marocchi > > > > S3 Center, Istituto Nanoscienze, CNR > > via Campi 213/A, 41125, Modena, Italy > > Tel: +39 0592055585; Skype: jacobi84 > > URL: http://www.nano.cnr.it > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 3 > Date: Thu, 5 Jun 2014 23:10:13 +0200 > From: Matteo Cococcioni <matteo at umn.edu> > Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with > different orbital angular momentum l > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAMZASgFaR2oYqq90BVxv53J52POFeTeMekfKEkxmHCU9nhuxwQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Simone and Giuseppe, > > yes I can confirm that the +U+V code should become available soon. We are > (still) working on the porting but it should not take too long. > > Best, > > Matteo > > > > > On Thu, Jun 5, 2014 at 6:10 PM, Giuseppe Mattioli < > giuseppe.mattioli at ism.cnr.it> wrote: > > > > > Dear Simone > > AFAIK the DFT+U+V method (which permits to apply different U corrections > > on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum > > Chem. > > 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can > > provide better information, if they read this post... > > HTH > > Giuseppe > > > > On Wednesday 04 June 2014 16:30:35 simone marocchi wrote: > > > Dear QE users, > > > I am studying an organic complex with rare earth > > > metals (only collinear case, without spin-orbit coupling at the > moment). > > > Some articles, as for example: > > > > > > PRB 75, 045114 (2007) > > > ACS Nano, 2014, 8 (5), pp 4662?4671 > > > > > > indicate that for a correct description of the rare-earth compounds > > > could be necessary to apply the Hubbard-U corrections both on the f and > > > d electrons of the same atom. If I have understood correctly, now the > > pw.x > > > code can apply > > > the Hubbard correction only on the electrons with the maximum l of each > > > atomic species (for example, in the rare-earths case the f electrons) > > > > > > In my output is written the line > > > > > > "full LDA+U calculation, Hubbard_lmax = 3" > > > > > > I would like to know if it is possible to modify the code in order to > > > enable the Hubbard corrections separately, both on the d and f > electrons > > > (with different values of U and J, overall 4 parameters). > > > > > > Approximately, how much effort would require such change ? > > > > > > > > > Thanks for any help, > > > Regards > > > > > > -- > > > Simone Marocchi > > > > > > S3 Center, Istituto Nanoscienze, CNR > > > via Campi 213/A, 41125, Modena, Italy > > > Tel: +39 0592055585; Skype: jacobi84 > > > URL: http://www.nano.cnr.it > > > > > > ******************************************************** > > - Article premier - Les hommes naissent et demeurent > > libres et ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > ******************************************************** > > > > Giuseppe Mattioli > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > > v. Salaria Km 29,300 - C.P. 10 > > I 00015 - Monterotondo Stazione (RM) > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: <giuseppe.mattioli at ism.cnr.it> > > http://www.ism.cnr.it/english/staff/mattiolig > > ResearcherID: F-6308-2012 > > > > _______________________________________________ > > 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/20140605/9f5a293d/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Thu, 5 Jun 2014 21:40:17 -0300 > From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com> > Subject: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAOm7q=BVJf= > tegkEkAep2PwizdUsSGAAQ2LhoHmEE9GTiH-JvQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi all, > > I am trying to perform a cell optimization for graphene in which I would > like to fix the atomic positions so as to have arbitrary bond lengths, and > see what happens to the in-plane cell vectors. Thus I would like to keep > the atomic positions fixed and let the in-plane cell vectors change. > > I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) fixing > atomic positions (specified in Angstrom) with "0 0 0" after the cartesian > coordinates. The problem is, the coordinates do not remain fixed during the > cell optimization: > > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.508583432 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.553137965 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.583982256 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.592677072 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.597484048 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.599092143 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.598936919 0.000000000 7.000000000 0 0 0 > -- > ATOMIC_POSITIONS (angstrom) > C 0.000000000 0.000000000 7.000000000 0 0 0 > C 1.598936919 0.000000000 7.000000000 0 0 0 > > My input is as follows: > > &control > calculation='vc-relax' > restart_mode='from_scratch', > prefix='graphene', > pseudo_dir = '/home/mverissi/pseudos_espresso', > outdir='./' > / > &system > ibrav=0, > celldm(1)=4.073139044, > nat=2, > ntyp=1, > nspin = 1, > ecutwfc = 28.0, > ecutrho = 252.0, > occupations='smearing', > smearing='methfessel-paxton', > degauss=0.001, > nbnd=10, > / > &electrons > conv_thr = 1.0e-9, > mixing_beta = 0.7 > / > &ions > ion_dynamics='bfgs' > / > &cell > cell_dynamics = 'bfgs', > cell_dofree = '2Dxy', > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > ATOMIC_POSITIONS {angstrom} > C 0.0 0.0 7.0 0 0 0 > C 1.42 0.0 7.0 0 0 0 > K_POINTS {automatic} > 24 24 1 0 0 0 > CELL_PARAMETERS {alat} > 0.866025404 0.5 0.0 > 0.866025404 -0.5 0.0 > 0.000000000 0.0 6.0 > > Am I making some silly mistake here? The version of Espresso in use is > 5.0.2. Sorry if this has already come up, but I couldn't find anything > similar to my problem. > > Best regards, > > Marcos > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140605/abf2466b/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Thu, 5 Jun 2014 21:55:11 -0300 > From: "Arles V. Gil Rebaza" <arvifis at gmail.com> > Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CABEdBFOafSqFHHARNReeyZt4hJnP6Ewet8iWcPM5NUnuAjHEQw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there > are some mistakes... you are using a square 2D lattice and not a hexagonal > one. > > Best > > PhD. Arles V. Gil Rebaza > Instituto de F?sica La Plata > La Plata - Argentina > > > 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves < > marcos.verissimo.alves at gmail.com>: > > > Hi all, > > > > I am trying to perform a cell optimization for graphene in which I would > > like to fix the atomic positions so as to have arbitrary bond lengths, > and > > see what happens to the in-plane cell vectors. Thus I would like to keep > > the atomic positions fixed and let the in-plane cell vectors change. > > > > I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) > > fixing atomic positions (specified in Angstrom) with "0 0 0" after the > > cartesian coordinates. The problem is, the coordinates do not remain > fixed > > during the cell optimization: > > > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.508583432 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.553137965 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.583982256 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.592677072 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.597484048 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.599092143 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.598936919 0.000000000 7.000000000 0 0 0 > > -- > > ATOMIC_POSITIONS (angstrom) > > C 0.000000000 0.000000000 7.000000000 0 0 0 > > C 1.598936919 0.000000000 7.000000000 0 0 0 > > > > My input is as follows: > > > > &control > > calculation='vc-relax' > > restart_mode='from_scratch', > > prefix='graphene', > > pseudo_dir = '/home/mverissi/pseudos_espresso', > > outdir='./' > > / > > &system > > ibrav=0, > > celldm(1)=4.073139044, > > nat=2, > > ntyp=1, > > nspin = 1, > > ecutwfc = 28.0, > > ecutrho = 252.0, > > occupations='smearing', > > smearing='methfessel-paxton', > > degauss=0.001, > > nbnd=10, > > / > > &electrons > > conv_thr = 1.0e-9, > > mixing_beta = 0.7 > > / > > &ions > > ion_dynamics='bfgs' > > / > > &cell > > cell_dynamics = 'bfgs', > > cell_dofree = '2Dxy', > > / > > ATOMIC_SPECIES > > C 12.0107 C.pbe-rrkjus.UPF > > ATOMIC_POSITIONS {angstrom} > > C 0.0 0.0 7.0 0 0 0 > > C 1.42 0.0 7.0 0 0 0 > > K_POINTS {automatic} > > 24 24 1 0 0 0 > > CELL_PARAMETERS {alat} > > 0.866025404 0.5 0.0 > > 0.866025404 -0.5 0.0 > > 0.000000000 0.0 6.0 > > > > Am I making some silly mistake here? The version of Espresso in use is > > 5.0.2. Sorry if this has already come up, but I couldn't find anything > > similar to my problem. > > > > Best regards, > > > > Marcos > > > > _______________________________________________ > > 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/20140605/b2a5be88/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Thu, 5 Jun 2014 21:15:17 -0400 > From: Jin Chang <jinhyun.chang at gmail.com> > Subject: [Pw_forum] QE v5.1 problem with projwfc.x when using rVV10 > functional > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <D8C5F010-0CC2-41B2-A793-B222AF205690 at gmail.com> > Content-Type: text/plain; charset=us-ascii > > Dear QE users, > > I am testing out v5.1 to try rVV10 functional. So far things seem to work > fine, except that I have a problem when I run the projwfc.x. > > The projwfc.x does not run and says that the vdW_kernel_table cannot be > found, which makes me a bit puzzled because as far as I know rVV10 > functional needs only rVV10_kernel_table and there was no problem running > pw.x. Am I missing something completely? > > Either way, I have both rVV10_kernel_table and vdW_kernel_table in the > folder where I keep the pseudopotential files. I was trying to compare > vdW-DF and rVV10 and I had no problem with vdW-DF (ran with v5.0.3). > > Could you please let me know what the problem is (or a mistake I am > making)? I included my input and output below. > > I appreciate your help in advance. > > All the best, > > > Jin Chang, University of Toronto, Canada > > > > > ------------------------------------------------------------------------------------------------ > Program PROJWFC v.5.1 starts on 5Jun2014 at 20:54: 2 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 60 processors > R & G space division: proc/nbgrp/npool/nimage = 60 > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1s, nr2s, nr3s values from input > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = RVV10 ( 1 4 13 4 3) > Any further DFT definition will be discarded > Please, verify this is what you really want > > file C.UPF: wavefunction(s) 2S renormalized > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_kernel_table (1): > No \"vdW_kernel_table\" file could be found > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > ----------------------------------------------------------------------------------- > &PROJWFC > prefix = 'test', > outdir = '/some/folder/', > ngauss = 0, > degauss = 0.01D0, > DeltaE = 0.005, > lsym = .TRUE., > filpdos = 'some_file_name', > / > > ----------------------------------------------------------------------------------- > > > ------------------------------ > > Message: 7 > Date: Fri, 6 Jun 2014 01:21:01 -0300 > From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com> > Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAOm7q= > ARiVM3nS7aDPY-EvoW24DU6q4_DXq859qR-u4hz30QAA at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Thanks, Arles, but I opened the relaxation on xcrysden and on the first > step the cell was hexagonal. > > Best, > > Marcos > > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com> wrote: > > > Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that > there > > are some mistakes... you are using a square 2D lattice and not a > hexagonal > > one. > > > > Best > > > > PhD. Arles V. Gil Rebaza > > Instituto de F?sica La Plata > > La Plata - Argentina > > > > > > 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves < > > marcos.verissimo.alves at gmail.com > > <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>: > > > >> Hi all, > >> > >> I am trying to perform a cell optimization for graphene in which I would > >> like to fix the atomic positions so as to have arbitrary bond lengths, > and > >> see what happens to the in-plane cell vectors. Thus I would like to keep > >> the atomic positions fixed and let the in-plane cell vectors change. > >> > >> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) > >> fixing atomic positions (specified in Angstrom) with "0 0 0" after the > >> cartesian coordinates. The problem is, the coordinates do not remain > fixed > >> during the cell optimization: > >> > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.508583432 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.553137965 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.583982256 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.592677072 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.597484048 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.599092143 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.598936919 0.000000000 7.000000000 0 0 0 > >> -- > >> ATOMIC_POSITIONS (angstrom) > >> C 0.000000000 0.000000000 7.000000000 0 0 0 > >> C 1.598936919 0.000000000 7.000000000 0 0 0 > >> > >> My input is as follows: > >> > >> &control > >> calculation='vc-relax' > >> restart_mode='from_scratch', > >> prefix='graphene', > >> pseudo_dir = '/home/mverissi/pseudos_espresso', > >> outdir='./' > >> / > >> &system > >> ibrav=0, > >> celldm(1)=4.073139044, > >> nat=2, > >> ntyp=1, > >> nspin = 1, > >> ecutwfc = 28.0, > >> ecutrho = 252.0, > >> occupations='smearing', > >> smearing='methfessel-paxton', > >> degauss=0.001, > >> nbnd=10, > >> / > >> &electrons > >> conv_thr = 1.0e-9, > >> mixing_beta = 0.7 > >> / > >> &ions > >> ion_dynamics='bfgs' > >> / > >> &cell > >> cell_dynamics = 'bfgs', > >> cell_dofree = '2Dxy', > >> / > >> ATOMIC_SPECIES > >> C 12.0107 C.pbe-rrkjus.UPF > >> ATOMIC_POSITIONS {angstrom} > >> C 0.0 0.0 7.0 0 0 0 > >> C 1.42 0.0 7.0 0 0 0 > >> K_POINTS {automatic} > >> 24 24 1 0 0 0 > >> CELL_PARAMETERS {alat} > >> 0.866025404 0.5 0.0 > >> 0.866025404 -0.5 0.0 > >> 0.000000000 0.0 6.0 > >> > >> Am I making some silly mistake here? The version of Espresso in use is > >> 5.0.2. Sorry if this has already come up, but I couldn't find anything > >> similar to my problem. > >> > >> Best regards, > >> > >> Marcos > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','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/20140606/8d5b854b/attachment-0001.html > > ------------------------------ > > Message: 8 > Date: Fri, 6 Jun 2014 11:31:06 +0530 > From: Rajdeep Banerjee <rajdeep.jzs at gmail.com> > Subject: Re: [Pw_forum] how to judge movement of HOMO and LUMO > To: pw_forum at pwscf.org > Message-ID: > <CA+YfB7Q8WMot= > b6u08LKcQRnWhwmdhuFY52ZqSNgNCdLVWwZBw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Sclauzero Gabriele, Giuseppe Mattioli and Jos C. Conesa, > thanks a lot for all the beautiful and > valuable tricks and suggestions. I'll take a look and get back if any > problem arises. > > Thanks and regards, > Rajdeep Banerjee > JNCASR, Bangalore, > India > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/38b55dc3/attachment-0001.html > > ------------------------------ > > Message: 9 > Date: Thu, 5 Jun 2014 15:31:43 +0530 > From: Anik Shrivastava <anikshrivastava05 at gmail.com> > Subject: [Pw_forum] help > To: pw_forum at pwscf.org > Message-ID: > < > CAH_pNQzq83pZHQogv8dTNmFsJwoLdkF-svfX_4NXfOCpEkQ9bA at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all > Can anyone tell how can i prepare inputs to simulate heating and quenching > using PW or CP, or if any one have done the same,can please send worked out > please.Any help would be appriciated > > Thanks in advance > > > Anik shrivastava > Senior Research Fellow > Naval Materials Research Lab,DRDO > Mumbai-400085 > India > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140605/06e62533/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Fri, 6 Jun 2014 01:31:17 -0500 > From: Mehmet Topsakal <mtopsaka at umn.edu> > Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with > different orbital angular momentum l > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CA+K2PLEqOw2E+7HfbqTD4Fo9Yf0tGmR4s9xzFV-Mx= > qsc06myQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Simone, > > WIEN2k allows using U&J for d and f simultaneously. > > Bests. > On Jun 4, 2014 5:31 PM, "simone marocchi" <simone.roz at gmail.com> wrote: > > > Dear QE users, > > I am studying an organic complex with rare earth > > metals (only collinear case, without spin-orbit coupling at the moment). > > Some articles, as for example: > > > > PRB 75, 045114 (2007) > > ACS Nano, 2014, 8 (5), pp 4662?4671 > > > > indicate that for a correct description of the rare-earth compounds > > could be necessary to apply the Hubbard-U corrections both on the f and > > d electrons of the same atom. If I have understood correctly, now the > pw.x > > code can apply > > the Hubbard correction only on the electrons with the maximum l of each > > atomic species (for example, in the rare-earths case the f electrons) > > > > In my output is written the line > > > > "full LDA+U calculation, Hubbard_lmax = 3" > > > > I would like to know if it is possible to modify the code in order to > > enable the Hubbard corrections separately, both on the d and f electrons > > (with different values of U and J, overall 4 parameters). > > > > Approximately, how much effort would require such change ? > > > > > > Thanks for any help, > > Regards > > > > -- > > Simone Marocchi > > > > S3 Center, Istituto Nanoscienze, CNR > > via Campi 213/A, 41125, Modena, Italy > > Tel: +39 0592055585; Skype: jacobi84 > > URL: http://www.nano.cnr.it > > > > _______________________________________________ > > 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/20140606/411c8f2f/attachment-0001.html > > ------------------------------ > > Message: 11 > Date: Fri, 06 Jun 2014 08:35:26 +0200 > From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using > rVV10 functional > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <5391612E.6050508 at impmc.upmc.fr> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > On 06/06/2014 03:15 AM, Jin Chang wrote: > > Dear QE users, > > > > I am testing out v5.1 to try rVV10 functional. So far things seem to > work fine, except that I have a problem when I run the projwfc.x. > > > > The projwfc.x does not run and says that the vdW_kernel_table cannot be > found, which makes me a bit puzzled because as far as I know rVV10 > functional needs only rVV10_kernel_table and there was no problem running > pw.x. Am I missing something completely? > > > > I can't check now, but normally post-processing codes look for > pseudopotentials in the outdir, not in pseudodir. Can you make a copy of > the table in $outdir/$prefix.save (there should already be copies of the > pseudos there) and retrry? > > kind regards > > -- > 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 > > > > ------------------------------ > > Message: 12 > Date: Fri, 6 Jun 2014 09:14:48 +0200 > From: "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it> > Subject: [Pw_forum] R: Fermi energy > To: PWSCF Forum <pw_forum at pwscf.org>, Giuseppe Mattioli > <giuseppe.mattioli at ism.cnr.it> > Cc: "SGROI Mauro Francesco \(CRF\)" <mauro.sgroi at crf.it> > Message-ID: > <006F1CBCC91B524BB5A44CB8147B0060E412AC3123 at MXCL12.fgremc.it> > Content-Type: text/plain; charset="utf-8" > > Dear Giuseppe, > I've read the papers you suggested, and indeed they helped a lot. Now I > have a further question regarding the Delta V: since we are working with > high defect concentrations, the cell parameters change going from the non > defective bulk to the defective cells. With VESTA I can plot the > potential in a 2D plane obtained by slicing the cell. How can I evaluate > the potential at the same point in the defective and non defective cell, > considering that the cell parameters are different? Is there a trick I can > use? > Thank you very much for your help, > Valentina > > Valentina Dellac? > Group Materials Labs > PA&CT ? Materials CAE Development & Virtual Analysis > > ? > Centro Ricerche Fiat S.C.p.A. > Sede legale e amministrativa: Strada Torino, 50 > 10043 Orbassano (TO), Italia > Tel? +39 011 9083138 > Fax +39 011 9083666 > > www.crf.it > > -----Messaggio originale----- > Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per > conto di Giuseppe Mattioli > Inviato: mercoled? 28 maggio 2014 12:07 > A: pw_forum at pwscf.org > Oggetto: Re: [Pw_forum] Fermi energy > > > Dear Valentina > > > Is it already the Fermi Energy defined in the article by Zunger? > > Definitely not! You should individuate the valence band maximum and use > the corresponding eigenvalue in the formula as a constant. The Fermi level > is the variable (you calculate the formation energy at a given Fermi level, > and, possibly, the transition level between two different charge states of > the same defect). The rationale is that the position of transition levels > should be independent on the Fermi level. I may suggest (but do not tell > prof. Zunger, please...) that Van de Walle's paper is somewhat clearer: > > Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851. > > A very recent review by Pacchioni and Di Valentin, which improves in some > details the calculation of transition levels, can be found here: > > http://pubs.acs.org/doi/pdf/10.1021/ar4002944 > > There is also another detail, often hidden into the papers. When you > perform the calculations in a plane-wave/pseudopotential PBC framework, if > you change the total charge, you also insert a background charge that shift > the potential (defined up to a constant > value) and, in turn, the eigenvalues. You should insert some DeltaV value > in the formation energy formula to recover the shift. If the supercell is > large, and the dielectric constant of the host matrix is high (let us say a > >100-atom cell of TiO2, for instance), then DeltaV is negligibly small. > Otherwise you can find something around some tenths of eV. However, > Pacchioni and Di Valentin have tested a workaround for the estimate of > DeltaV (see the review). > > > occupations='smearing' with degauss =1d-20 > > I hope that it is degauss =1d-2 > > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>: > > > Hi, > > We are computing the formation energies of charged defects in > > supercells. We are referring to Lany and Zunger, Phys. Rev. B 78, > > 235104 (2008) Eq. (1). > > The Fermi energy used here is defined as Ev (valence band maximun) > > + delta E Fermi ; i.e. is defined with respect the valence band > > maximum. > > The system we are working with is an insulator, and we are using > > occupations='smearing' with degauss =1d-20 in order to have the Fermi > > Energy written in the log file.( Please, tell me if we are doing > > something wrong here!) The question is: the Fermi Energy that I read > > in the log file, is defined respect to what? Is it already the Fermi > > Energy defined in the article by Zunger? > > Thanks, > > Regards > > Valentina > > > > > > Valentina Dellac? > > Group Materials Labs > > PA&CT - Materials CAE Development & Virtual Analysis > > > > > > Centro Ricerche Fiat S.C.p.A. > > Sede legale e amministrativa: Strada Torino, 50 > > 10043 Orbassano (TO), Italia > > Tel +39 011 9083138 > > Fax +39 011 9083666 > > > > www.crf.it<http://www.crf.it> > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent libres et ?gaux en > droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? > commune > - Article 2 - Le but de toute association politique est la conservation > des droits naturels et imprescriptibles de l'homme. Ces droits sont la > libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > ------------------------------ > > Message: 13 > Date: Fri, 6 Jun 2014 09:48:44 +0200 > From: Suza W <suza.rri at gmail.com> > Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with > different orbital angular momentum l > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CALN9FpSKEHPrcxQCd48tgOmTZkH+mNb= > DotHo-1bdpNJoapAvg at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear All, > > Yes, WEIN2k allows using U&J for d and f simultaneously. > It would, however, be nice to cross-check the results with Quantum > Espresso. > > The articles in literature with other codes are very confusing. > > For example, see PHYSICAL REVIEW B 77, 205202 2008, > which says (at page 3) : > > "By adding Us=43.54 eV, the gap is adjusted to 3.3 eV, close to the > experimental value of 3.4 eV." > > I do not understand the underlying philosophy to use such a big U. > Such a crazy value may provide a good band gap but > sometime leads to a crazy phonon frequency > or a crazy magnetic moment value. > Unfortunately, the literature is crowded with such desperate uses of > fitting parameters which confuse a new student too much. Furthermore, > publishing quick and sloppy articles > can do more harm than good to good science. > Probably, only an expert can clean the literature by writing an unambiguous > review paper on such desperate attempts. > > > Has anyone calculated U for ZnO solid self-consistently ? > It is not so straightforward - it often provides a very big unphysical U, > sometime even a negative value. I hope to see more tutorials or articles > (transparent) on DFT+U approach on the QE website, in the forthcoming > future. > > Best, > Suza > > On Fri, Jun 6, 2014 at 8:31 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote: > > > Dear Simone, > > > > WIEN2k allows using U&J for d and f simultaneously. > > > > Bests. > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/c860afb2/attachment-0001.html > > ------------------------------ > > Message: 14 > Date: Fri, 6 Jun 2014 06:24:16 +0300 > From: "N. Plugaru" <plug at infim.ro> > Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: > <3979e6ae7d741ee04b95040d14fbab63.squirrel at 217.156.104.100> > Content-Type: text/plain;charset=iso-8859-1 > > Dear Marcos > > I remember a similar issue posted on this forum maybe a few months ago, > and the answer was that the code makes a difference between fixing the > atomic positions with reference to the Cartesian system but still they are > free to change in the crystal axes system. > > HTH, > Nucu > > On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote: > > Thanks, Arles, but I opened the relaxation on xcrysden and on the first > > step the cell was hexagonal. > > > > Best, > > > > Marcos > > > > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com> > wrote: > > > >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that > >> there > >> are some mistakes... you are using a square 2D lattice and not a > >> hexagonal > >> one. > >> > >> Best > >> > >> PhD. Arles V. Gil Rebaza > >> Instituto de F??sica La Plata > >> La Plata - Argentina > >> > >> > >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves < > >> marcos.verissimo.alves at gmail.com > >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>: > >> > >>> Hi all, > >>> > >>> I am trying to perform a cell optimization for graphene in which I > >>> would > >>> like to fix the atomic positions so as to have arbitrary bond lengths, > >>> and > >>> see what happens to the in-plane cell vectors. Thus I would like to > >>> keep > >>> the atomic positions fixed and let the in-plane cell vectors change. > >>> > >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) > >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the > >>> cartesian coordinates. The problem is, the coordinates do not remain > >>> fixed > >>> during the cell optimization: > >>> > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.508583432 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.553137965 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.583982256 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.592677072 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.597484048 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.599092143 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > >>> > >>> My input is as follows: > >>> > >>> &control > >>> calculation='vc-relax' > >>> restart_mode='from_scratch', > >>> prefix='graphene', > >>> pseudo_dir = '/home/mverissi/pseudos_espresso', > >>> outdir='./' > >>> / > >>> &system > >>> ibrav=0, > >>> celldm(1)=4.073139044, > >>> nat=2, > >>> ntyp=1, > >>> nspin = 1, > >>> ecutwfc = 28.0, > >>> ecutrho = 252.0, > >>> occupations='smearing', > >>> smearing='methfessel-paxton', > >>> degauss=0.001, > >>> nbnd=10, > >>> / > >>> &electrons > >>> conv_thr = 1.0e-9, > >>> mixing_beta = 0.7 > >>> / > >>> &ions > >>> ion_dynamics='bfgs' > >>> / > >>> &cell > >>> cell_dynamics = 'bfgs', > >>> cell_dofree = '2Dxy', > >>> / > >>> ATOMIC_SPECIES > >>> C 12.0107 C.pbe-rrkjus.UPF > >>> ATOMIC_POSITIONS {angstrom} > >>> C 0.0 0.0 7.0 0 0 0 > >>> C 1.42 0.0 7.0 0 0 0 > >>> K_POINTS {automatic} > >>> 24 24 1 0 0 0 > >>> CELL_PARAMETERS {alat} > >>> 0.866025404 0.5 0.0 > >>> 0.866025404 -0.5 0.0 > >>> 0.000000000 0.0 6.0 > >>> > >>> Am I making some silly mistake here? The version of Espresso in use is > >>> 5.0.2. Sorry if this has already come up, but I couldn't find anything > >>> similar to my problem. > >>> > >>> Best regards, > >>> > >>> Marcos > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org > ');> > >>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >> > >> > >> > >> -- > >> ###---------> Arles V. <---------### > >> > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > ********************************************************* > N. Plugaru > National Institute of Materials Physics > Atomistilor Str. 105 bis, > 077125 Bucharest-Magurele, Ilfov, Romania. > > Phone: 0040 21 2418 221 (office) > Fax: 0040 21 3690 177 > e-mail: plug at infim.ro > http://www.infim.ro/ skype: nplugaru > ********************************************************* > > > > ------------------------------ > > Message: 15 > Date: Fri, 6 Jun 2014 07:07:10 +0300 > From: "N. Plugaru" <plug at infim.ro> > Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: > <e4a810fb454d538473335576fc81b0b0.squirrel at 217.156.104.100> > Content-Type: text/plain;charset=iso-8859-1 > > Dear Marcos > > Please, see this link, it is explanatory for vc-relax : > > http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html > > Best regards, > Nucu > > On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote: > > Thanks, Arles, but I opened the relaxation on xcrysden and on the first > > step the cell was hexagonal. > > > > Best, > > > > Marcos > > > > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com> > wrote: > > > >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that > >> there > >> are some mistakes... you are using a square 2D lattice and not a > >> hexagonal > >> one. > >> > >> Best > >> > >> PhD. Arles V. Gil Rebaza > >> Instituto de F??sica La Plata > >> La Plata - Argentina > >> > >> > >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves < > >> marcos.verissimo.alves at gmail.com > >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com');>>: > >> > >>> Hi all, > >>> > >>> I am trying to perform a cell optimization for graphene in which I > >>> would > >>> like to fix the atomic positions so as to have arbitrary bond lengths, > >>> and > >>> see what happens to the in-plane cell vectors. Thus I would like to > >>> keep > >>> the atomic positions fixed and let the in-plane cell vectors change. > >>> > >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) > >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the > >>> cartesian coordinates. The problem is, the coordinates do not remain > >>> fixed > >>> during the cell optimization: > >>> > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.508583432 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.553137965 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.583982256 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.592677072 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.597484048 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.599092143 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > >>> -- > >>> ATOMIC_POSITIONS (angstrom) > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > >>> > >>> My input is as follows: > >>> > >>> &control > >>> calculation='vc-relax' > >>> restart_mode='from_scratch', > >>> prefix='graphene', > >>> pseudo_dir = '/home/mverissi/pseudos_espresso', > >>> outdir='./' > >>> / > >>> &system > >>> ibrav=0, > >>> celldm(1)=4.073139044, > >>> nat=2, > >>> ntyp=1, > >>> nspin = 1, > >>> ecutwfc = 28.0, > >>> ecutrho = 252.0, > >>> occupations='smearing', > >>> smearing='methfessel-paxton', > >>> degauss=0.001, > >>> nbnd=10, > >>> / > >>> &electrons > >>> conv_thr = 1.0e-9, > >>> mixing_beta = 0.7 > >>> / > >>> &ions > >>> ion_dynamics='bfgs' > >>> / > >>> &cell > >>> cell_dynamics = 'bfgs', > >>> cell_dofree = '2Dxy', > >>> / > >>> ATOMIC_SPECIES > >>> C 12.0107 C.pbe-rrkjus.UPF > >>> ATOMIC_POSITIONS {angstrom} > >>> C 0.0 0.0 7.0 0 0 0 > >>> C 1.42 0.0 7.0 0 0 0 > >>> K_POINTS {automatic} > >>> 24 24 1 0 0 0 > >>> CELL_PARAMETERS {alat} > >>> 0.866025404 0.5 0.0 > >>> 0.866025404 -0.5 0.0 > >>> 0.000000000 0.0 6.0 > >>> > >>> Am I making some silly mistake here? The version of Espresso in use is > >>> 5.0.2. Sorry if this has already come up, but I couldn't find anything > >>> similar to my problem. > >>> > >>> Best regards, > >>> > >>> Marcos > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org > ');> > >>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >> > >> > >> > >> -- > >> ###---------> Arles V. <---------### > >> > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > ------------------------------ > > Message: 16 > Date: Fri, 6 Jun 2014 11:34:22 +0200 > From: Tommaso Francese <neutrinofrancese at gmail.com> > Subject: [Pw_forum] xcrysden > To: pw_forum at pwscf.org > Message-ID: <EA94344C-65A2-4846-A659-91BEDE5942E3 at gmail.com> > Content-Type: text/plain; charset=windows-1252 > > Dear all, > i built a monoclinic structure with ibrav = -12, but Xcrysden is not able > to show me the structure, and so, i don?t know if it might be correct or > not. Do you know how to overcome the problem? > Thanks in advance. > Tommaso Francese, > Universit? C? Foscari of Venice > > > ------------------------------ > > Message: 17 > Date: Fri, 06 Jun 2014 11:59:55 +0200 > From: Tone Kokalj <tone.kokalj at ijs.si> > Subject: Re: [Pw_forum] xcrysden > To: pw_forum at pwscf.org > Message-ID: <1402048795.10444.3.camel at catalyst.ijs.si> > Content-Type: text/plain; charset="UTF-8" > > On Fri, 2014-06-06 at 11:34 +0200, Tommaso Francese wrote: > > Dear all, > > i built a monoclinic structure with ibrav = -12, but Xcrysden is not > able to show me the structure, and so, i don?t know if it might be correct > or not. Do you know how to overcome the problem? > > Recompile the new files for pwi2xsf filter that I posted this Monday to > the pw_forum and it will work; for instructions see: > http://qe-forge.org/pipermail/pw_forum/2014-June/104369.html > > Regards, > -- > Anton Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax:+386-1-477-3822) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 83, Issue 6 > *************************************** > -- Simone Marocchi S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 *0592055585*; Skype: jacobi84 URL: http://www.nano.cnr.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140607/f8514949/attachment.html
