[Pw_forum] What is the function of "drho_e" file?
Dear all: When I do ph.x calculation, there are "drho_e1, drho_e2, drho_e3" files in the running directory. The name of "drho_e" files do not change with prefix of the phonon.input file. Are "drho_e1, drho_e2, drho_e3" files are used by ph.x or by dynmat.x or other pp? Can I run many ph.x in the same directory at the same time ? Thank you in advance :) -- Hui Wang School of physics, Fudan University, Shanghai, China
[Pw_forum] QE-GPU releases, detailed package list
Dear all, here the list of the correct files/archives of QE-GPU associated each Quantum ESPRESSO release # Quantum ESPRESSO 5.0.2 + patch (5.0.3) Main source code: http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz QE patch: http://qe-forge.org/gf/download/frsrelease/128/435/espresso-5.0.2-5.0.3.diff Patch QE -> QE-GPU : http://qe-forge.org/gf/download/frsrelease/142/452/QE-5.0.2_GPU-r216.patch QE-GPU source code (latest) : http://qe-forge.org/gf/download/frsrelease/135/442/QE-GPU-r216.tar.gz # Quantum ESPRESSO 5.0.2 Main source code: http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz Patch QE -> QE-GPU : http://qe-forge.org/gf/download/frsrelease/142/452/QE-5.0.2_GPU-r216.patch QE-GPU source code (latest) : http://qe-forge.org/gf/download/frsrelease/135/442/QE-GPU-r216.tar.gz # Quantum ESPRESSO 5.0.1 Main source code: http://qe-forge.org/gf/download/frsrelease/116/347/espresso-5.0.1.tar.gz Patch QE -> QE-GPU : http://qe-forge.org/gf/download/frsrelease/141/451/QE-5.0.1_GPU-r216.patch QE-GPU source code (latest) : http://qe-forge.org/gf/download/frsrelease/135/442/QE-GPU-r216.tar.gz # Quantum ESPRESSO 5.0 Main source code: http://qe-forge.org/gf/download/frsrelease/116/211/espresso-5.0.tar.gz Patch QE -> QE-GPU : http://qe-forge.org/gf/download/frsrelease/140/450/QE-5.0_GPU-r216.patch QE-GPU source code (latest) : http://qe-forge.org/gf/download/frsrelease/135/442/QE-GPU-r216.tar.gz # Quantum ESPRESSO from SVN -- ONLY FOR EXPERT Main source code: svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso (NOTE: no patch needed, QE-GPU code is automatically downloaded, *** no guarantee that works or bug-free !!! *** ) # Quantum ESPRESSO 4.3.2 (obsolete, not sure I will keep this updated) Full source code: http://qe-forge.org/gf/download/frsrelease/119/232/espresso-4.3.2-GPU.tar.gz You can find a better explanation here: http://qe-forge.org/mailman/private/q-e-gpgpu/2013-May/000315.html (this is also an invitation to join the QE-GPU mailing-list, http://qe-forge.org/mailman/listinfo/q-e-gpgpu) Happy computing, Filippo -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/a953cb2f/attachment.html
[Pw_forum] reusing wfc/charge density for nscf calculation with different total charge
Dear Paolo, First of all, thank you for your reply - i though that my message haven't got to the forum. Yes, you are right - if i set the same tot_charge for nscf calculation as that for scf - everything works fine. But the idea is to use different charges for nscf (+0.25) and scf (0.0) calculations, and at the same time use the same wavefunction (obtained from the scf calculation). So when i try to do that, i get the errors below. I think this is because one is not supposed to do this kind of trick, normally. So would it be possible to do this without digging much into the code and rather using more standard options? CRASH: %% %% task # 0 from potinit : error # 1 starting and expected charges differ %% portion of the nscf output (i run on several CPUs): The potential is recalculated from file : ./x.save/charge-density.dat %% %% Error in routine potinit (1): starting and expected charges differ Error in routine potinit (1): starting and expected charges differ %% stopping ... %% Error in routine potinit (1): %% stopping ... Below are the relevant portions of the scf and nscf input files: SCF input: &CONTROL calculation = 'scf', pseudo_dir = outdir = './', prefix = 'x', / &SYSTEM ibrav = 0, celldm(1) = 1.89, nat = 6, ntyp = 1, nbnd = 50, tot_charge = 0.25, occupations = 'smearing', starting_magnetization(1) = 0.0, smearing = 'gaussian', degauss = 0.005, ecutwfc = 40, ecutrho = 400, nspin = 2, nosym = .true., / NSCF input: &CONTROL calculation = 'nscf', pseudo_dir = outdir = './', prefix = 'x', / &SYSTEM ibrav = 0, celldm(1) = 1.89, nat = 6, ntyp = 1, nbnd = 50, tot_charge = 0.0, starting_magnetization(1) = 0.0, occupations = 'smearing', smearing = 'gaussian', degauss = 0.005, ecutwfc = 40, ecutrho = 400, nspin = 2, nosym = .true., / - Original Message - From: "Paolo Giannozzi" To: "PWSCF Forum" Sent: Thursday, May 30, 2013 4:59:18 AM Subject: Re: [Pw_forum] reusing wfc/charge density for nscf calculation with different total charge On Tue, 2013-05-21 at 21:34 -0400, Alexey Akimov wrote: > when PW (with the input for nscf calculations for neutral system) > tries to read the wavefunction/charge density for the charged system > it crashes, because the expected charge is different from the one > deduced from the wfc files I am not sure but if you set a charge (tot_charge) for the nscf as well, the calculation should succeed. Note that nothing changes in the nscf if you set a nonzero charge: only occupancies should change, not eigenvalues, since these depend only upon the potential P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 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 -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov_guest at z.rochester.edu
[Pw_forum] bader analysis
I was curious that whether similar issues can arise also for the case of Voronoi charge analysis.Any comments? Prasenjit On 31 May 2013 14:41, Giuseppe Mattioli wrote: > > Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) > I've done some test with the Bader post processing tool few months ago. I > have found/can suggest: > > 1) It works well with PAW PPs only. > > 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) > calculation, a new scf calculation should be done by using a denser fft grid > than the one reported in the pw.x output; I do not now if nscf are > implemented in this case. The convergence of Bader charges should be checked > against the denser grid, but a factor 2 seems to be always sufficient to > ensure convergence. > > 3) As pointed out by Ari, the pp.x calculations must be done by using > plot_num= 17, that is, the all-electron reconstructed charge density. > > 4) Atoms on the cell boundaries seem to lead to severe instabilities of > the Bader charge estimates, but I did not perform in-depth tests in this > case. > > HTH > > Giuseppe > > On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > > Dear Dr Sakhrawi Taoufek, > > > > I used the Bader's analysis you mentioned on > > cube files generated with PP: > > > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > > > There is a problem in the core contribution > > to charge density that MUST be included. I made > > this manually (see article above for some details). > > Maybe, PP improvements nowadays allow this > > operation more easily (and more accurately). > > > > HTH, > >Giovanni > > > > National research council of Italy (CNR) > > Institute for chemistry of organometallic compounds (ICCOM) > > Sesto Fiorentino (Firenze), Italy > > tel.: +39 0555225264 / skype: giovannilapenna > > http://www.iccom.cnr.it/lapenna > > > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > > Dear all, > > > i want to study charge transfer in interface metal/oxide with bader > > > analysis, i looked in the archive of the forum, found this link > > > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > > but corresponds to vasp code. > > > how can i proceed after generating a cube with pp.x?? > > > thinks > > > > > > > > > > > > Sakhraoui Taoufik > > > Phd student, LMCN > > > Monastir, Tunisia > > > > > > > - 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: >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/fb435dad/attachment.html
[Pw_forum] bader analysis
> should i repeat all calculations with PAW > PP's. Yes! I would not be really sure of my results without reoptimizing the system geometry, at least (maybe you can avoid vc-relax; but only you can decide on such issue...). Then remember to indicate in the final pw calculation the values nr1=2*a, nr2=2*b, nr3=2*c, where a, b and c are found in your "standard" pw calculation output Dense grid: 191162 G-vectors FFT dimensions: ( 96, 96, 96) HTH again Giuseppe On Friday 31 May 2013 11:55:07 Sakhrawi Taoufek wrote: > Dear Giuseppe, Ari, Giovani and xel, > first of all thanks for replaying. > > >1) It works well with PAW PPs only. > >2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) > >calculation, > > i did pw.x (vc-relax, relax, scf) calculation(vc-relax, relax, scf) > calculation with Ultrasoft pps should i repeat all calculations with PAW > PP's. > > > > De : Giuseppe Mattioli > ? : PWSCF Forum > Envoy? le : Vendredi 31 mai 2013 10h11 > Objet : Re: [Pw_forum] bader analysis > > > > Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) > I've done some test with the Bader post processing tool few months ago. I > have found/can suggest: > > 1) It works well with PAW PPs only. > > 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) > calculation, a new scf calculation should be done by using a denser fft > grid than the one reported in the pw.x output; I do not now if nscf are > implemented in this case. The convergence of Bader charges should be > checked against the denser grid, but a factor 2 seems to be always > sufficient to ensure convergence. > > 3) As pointed out by Ari, the pp.x calculations must be done by using > plot_num= 17, that is, the all-electron reconstructed charge density. > > 4) Atoms on the cell boundaries seem to lead to severe instabilities of the > Bader charge estimates, but I did not perform in-depth tests in this case. > > HTH > > Giuseppe > > On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > > Dear Dr Sakhrawi Taoufek, > > > > I used the Bader's analysis you mentioned on > > > > cube files generated with PP: > > > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > > > There is a problem in the core contribution > > to charge density that MUST be included. I made > > this manually (see article above for some details). > > Maybe, PP improvements nowadays allow this > > operation more easily (and more accurately). > > > > HTH, > > > >Giovanni > > > > National research council of Italy (CNR) > > Institute for chemistry of organometallic compounds (ICCOM) > > Sesto Fiorentino (Firenze), Italy > > tel.: +39 0555225264 / skype: giovannilapenna > > http://www.iccom.cnr.it/lapenna > > > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > > Dear all, > > > i want to study charge transfer in interface metal/oxide with bader > > > analysis, i looked in the archive of the forum, found this link > > > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > > but corresponds to vasp code. > > > how can i proceed after generating a cube with pp.x?? > > > thinks > > > > > > > > > > > > Sakhraoui Taoufik > > > Phd student, LMCN > > > Monastir, Tunisia > > > > > > - 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: >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum - 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
[Pw_forum] Carbon nanotube
On Fri, May 31, 2013 at 1:08 PM, Mahmoud Hammouri wrote: > Hi Everybody, > I'm trying to study carbon nanotubes but I did not find any input file sample > for such system. Does any one have a sample input file for SWCNT. try this please: http://lmgtfy.com/?q=carbon+nanotube+pwscf+input+example > Thx > > Mahmoud > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] A few questions about MD simulations
Dear all , I have recently moved to needing to do MD simulations using pwscf. There are a number of things that are unclear to me which simple searches have not answered. First: In the temp directory at the conclusion of the simulation I find three output files. It is unclear to me what information is stored in them. What information is stored in title.md and title.msd.dat? Second: For a calculation I need to do I need to have access to the plane wave coefficients at each time step? I noticed that upon completion of the simulation that the wavefunction files seem to have disappeared. Is there an easy way to access this information? Or would it require large changes to the code base? Third: In the source files where does the MD simulation start? For example, an scf cycle is handled in the file electrons.f90. Fourth: This isn't about an MD simulation exactly, but more of a question of how the program works. When reading the input files is the correct way to access the planewave expansion coefficients through the USE wavefunctions_module, ONLY : psic if so what do the individual indicies indicate? Thank you. Robert Hembree Grad Student Quantum Theory Project University of Florida -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/ec959041/attachment.html
[Pw_forum] bader analysis
Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test with the Bader post processing tool few months ago. I have found/can suggest: 1) It works well with PAW PPs only. 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) calculation, a new scf calculation should be done by using a denser fft grid than the one reported in the pw.x output; I do not now if nscf are implemented in this case. The convergence of Bader charges should be checked against the denser grid, but a factor 2 seems to be always sufficient to ensure convergence. 3) As pointed out by Ari, the pp.x calculations must be done by using plot_num= 17, that is, the all-electron reconstructed charge density. 4) Atoms on the cell boundaries seem to lead to severe instabilities of the Bader charge estimates, but I did not perform in-depth tests in this case. HTH Giuseppe On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > Dear Dr Sakhrawi Taoufek, > > I used the Bader's analysis you mentioned on > cube files generated with PP: > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > There is a problem in the core contribution > to charge density that MUST be included. I made > this manually (see article above for some details). > Maybe, PP improvements nowadays allow this > operation more easily (and more accurately). > > HTH, >Giovanni > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna > http://www.iccom.cnr.it/lapenna > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > Dear all, > > i want to study charge transfer in interface metal/oxide with bader > > analysis, i looked in the archive of the forum, found this link > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > but corresponds to vasp code. > > how can i proceed after generating a cube with pp.x?? > > thinks > > > > > > > > Sakhraoui Taoufik > > Phd student, LMCN > > Monastir, Tunisia > > - 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: ResearcherID: F-6308-2012
[Pw_forum] Carbon nanotube
Hi Everybody, I'm trying to study carbon nanotubes but I did not find any input file sample for such system. Does any one have a sample input file for SWCNT. Thx Mahmoud
[Pw_forum] bader analysis
Dear Giuseppe, Ari, Giovani and xel, first of all thanks for replaying. >1) It works well with PAW PPs only. >2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) >calculation, i did pw.x (vc-relax, relax, scf) calculation(vc-relax, relax, scf) calculation with Ultrasoft pps should i repeat all calculations with PAW PP's. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Vendredi 31 mai 2013 10h11 Objet?: Re: [Pw_forum] bader analysis Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test with the Bader post processing tool few months ago. I have found/can suggest: 1) It works well with PAW PPs only. 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) calculation, a new scf calculation should be done by using a denser fft grid than the one reported in the pw.x output; I do not now if nscf are implemented in this case. The convergence of Bader charges should be checked against the denser grid, but a factor 2 seems to be always sufficient to ensure convergence. 3) As pointed out by Ari, the pp.x calculations must be done by using plot_num= 17, that is, the all-electron reconstructed charge density. 4) Atoms on the cell boundaries seem to lead to severe instabilities of the Bader charge estimates, but I did not perform in-depth tests in this case. HTH Giuseppe On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > Dear Dr Sakhrawi Taoufek, > >? I used the Bader's analysis you mentioned on > cube files generated with PP: > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > There is a problem in the core contribution > to charge density that MUST be included. I made > this manually (see article above for some details). > Maybe, PP improvements nowadays allow this > operation more easily (and more accurately). > > HTH, >? ? ? ? ? ? ? ? Giovanni > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna > http://www.iccom.cnr.it/lapenna > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > Dear all, > > i want to study charge transfer in interface metal/oxide with bader > > analysis, i looked in the archive of the forum,? found this link > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > but corresponds to vasp code. > > how can i proceed after generating a cube with pp.x?? > > thinks > > > > > > > > Sakhraoui Taoufik > > Phd student, LMCN > > Monastir, Tunisia > > - 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: ? 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/20130531/4ac50425/attachment.html
[Pw_forum] "Raman activities" do not converge
Dear Lorenzo Paulatto: Thank you very much for your suggestion:) > Compare the output of pw.x at different cutoffs to be sure, my bet is > that at that specific value of ecutwfc some symmetry operations are > incompatibles with the FFT grid. The "FFT vs Symmetry" condition really happens. However, it has no relation with "Ramman activity". See the following table. Using "C.pw-mt_fhi.UPF" : ecutwfc(Ry) Freq(cm-1) Raman activity Sym. Ops. 65 1330.65 68.9754 24 1001330.23 68.9674 24 1101330.50 3066.0811 48 1201330.48 15.1570 48 1301330.47 68.9545 48 1401330.48 68.9536 48 1501330.48 68.9541 48 > In general, I found that when you have problems converging response > (phonon, epsilon, raman...) calculations it's better to use a much > stricter conv_thr (i.e. 1.d-12). > Sometimes I even reduce the hard-coded > threshold (ethr) in PHonon/PH/set_defaults_pw.f90 I follow your suggestion and do the calculation. When I finish it , I will put it here:) There is a parameter tr2_ph in phonon.input. Could you please tell me the relation between "ethr" and "tr2_ph"? Thank you again:) -- Hui Wang School of physics, Fudan University, Shanghai, China On Fri, May 31, 2013 at 12:06 AM, Lorenzo Paulatto wrote: > On 05/30/2013 05:29 PM, xirainbow wrote: >> I changes the pseudopotential from "C.pw-mt_fhi.UPF" to >> "C.pz-hgh.UPF" and get the expected "Raman activity" for different >> ecutwfc. However, the results of "ecutwfc=110" are still higher than >> others. >> > Compare the output of pw.x at different cutoffs to be sure, my bet is > that at that specific value of ecutwfc some symmetry operations are > incompatibles with the FFT grid. It can make convergence harder. In > general, I found that when you have problems converging response > (phonon, epsilon, raman...) calculations it's better to use a much > stricter conv_thr (i.e. 1.d-12). Sometimes I even reduce the hard-coded > threshold (ethr) in PHonon/PH/set_defaults_pw.f90 > > bests > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] bader analysis
Dear Dr Sakhrawi Taoufek, I used the Bader's analysis you mentioned on cube files generated with PP: http://dx.doi.org/10.1007/s00214-011-0955-3 There is a problem in the core contribution to charge density that MUST be included. I made this manually (see article above for some details). Maybe, PP improvements nowadays allow this operation more easily (and more accurately). HTH, Giovanni National research council of Italy (CNR) Institute for chemistry of organometallic compounds (ICCOM) Sesto Fiorentino (Firenze), Italy tel.: +39 0555225264 / skype: giovannilapenna http://www.iccom.cnr.it/lapenna On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > Dear all, > i want to study charge transfer in interface metal/oxide with bader > analysis, i looked in the archive of the forum,? found this link > > http://theory.cm.utexas.edu/vtsttools/bader/ > but corresponds to vasp code. > how can i proceed after generating a cube with pp.x?? > thinks > > > > Sakhraoui Taoufik > Phd student, LMCN > Monastir, Tunisia > > > > >
[Pw_forum] phonon calculation with no convergence
Dear all, I am doing phonon calculation. and it ends with error "No convergence has been achieved " " End of self-consistent calculation No convergence has been achieved " How can I solve it? Any suggestion will be apprecieted. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/6ce57bf2/attachment.html
[Pw_forum] bader analysis
On Fri, May 31, 2013 at 9:35 AM, Ari P Seitsonen wrote: > > Dear Sakhraoui Taoufik, > > I have used this program to analyse Gaussian CUBE files; the code > recognises this format automatically. mind you, that bader analysis results from pseudopotential calculations have to be treated with great care, since the missing core electrons punch "holes" in the density that are not present in all-electron calculations. axel. > > Greetings from Minsk/Belarus, > >apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > >> Dear all, >> i want to study charge transfer in interface metal/oxide with bader >> analysis, i looked in the archive of the forum, found this link >> >> http://theory.cm.utexas.edu/vtsttools/bader/ >> but corresponds to vasp code. >> how can i proceed after generating a cube with pp.x?? >> thinks >> >> >> >> Sakhraoui Taoufik >> Phd student, LMCN >> Monastir, Tunisia >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] bader analysis
Dear Sakhraoui Taoufik, I have used this program to analyse Gaussian CUBE files; the code recognises this format automatically. Greetings from Minsk/Belarus, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zuerich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > Dear all, > i want to study charge transfer in interface metal/oxide with bader analysis, > i looked in the archive of the forum,? found this link > > http://theory.cm.utexas.edu/vtsttools/bader/ > but corresponds to vasp code. > how can i proceed after generating a cube with pp.x?? > thinks > > > > Sakhraoui Taoufik > Phd student, LMCN > Monastir, Tunisia > >
[Pw_forum] bader analysis
Dear all, i want to study charge transfer in interface metal/oxide with bader analysis, i looked in the archive of the forum,?found this link http://theory.cm.utexas.edu/vtsttools/bader/ but corresponds to vasp code. how can i proceed after generating a cube with pp.x?? thinks Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/01184350/attachment.html
[Pw_forum] phonon calculation with no convergence
It is useful to reduce the "alpha_mix(1)" value. Default value is 0.7. You can use 0.1. It will converge... On Fri, May 31, 2013 at 7:56 AM, Sanjeev Gupta wrote: > It is common problem, please try to look FAQ from the website. > Further, one possible help to use alpha_mix and nmix_ph, may solve your > problem. > > Bests > S > > > On Thu, May 30, 2013 at 6:45 PM, wrote: > >> Dear all, >> I am doing phonon calculation. >> and it ends with error "No convergence has been achieved " >> >> " End of self-consistent calculation >> >> No convergence has been achieved >> " >> >> How can I solve it? Any suggestion will be apprecieted. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > With Best Regards, > > > Dr. Sanjeev Kumar Gupta > Fulbright Post-Doctoral Scholar > Dept. of Physics > Michigan Technological University > 1400 Townsend Drive, Houghton > MI 49931, USA > > > ___ > 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/20130531/295bbd5c/attachment.html
[Pw_forum] graphen with adatoms input
Yes, monolayer graphene with adatoms in center of lattice. like this: http://www.nature.com/nphys/journal/v8/n2/images/nphys2181-f1.jpg On 30 May 2013 20:08, Paolo Giannozzi wrote: > On Thu, 2013-05-30 at 16:39 +0200, yelena wrote: > >> ATOMIC_POSITIONS crystal >> C 0.00 0.00 0.00 >> C 0.33 -0.3 0.00 >> Li 0.66 0.33 0.00 > > all these atoms are in the same plane (xy). Is this what you want? > > P.
