[Pw_forum] IOTK library
On Fri, Sep 7, 2012 at 8:50 PM, Ruibin Liu wrote: > I checked that file and found that it's already Q_REAL_SPACE, but I > encountered similar problems like > > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > # CVS Revision: 1.23 > # foundl > # ERROR IN: iotk_close_read (iotk_files.f90:746) > # CVS Revision: 1.20 > > How to fix it? i think the consensus is that you have to use a better compiler. one that works correctly and is not broken like older versions of gfortran. axel. > > -- > Liu, Ruibin > Department of Chemistry > Duke University > Durham, NC, 27708 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] Density of states
Thanks, Jia and Gao. Your suggestions are helpful. On Fri, Sep 7, 2012 at 2:49 PM, GAO Zhe wrote: > Dear Peng: > To show the difference between DOSes, the best way is put the Fermi level > at same place. Normally, (E-Ef) is preferred by lots of researches as the > variable of x-axes. Manually shifting DOS for matching is not a good idea, > since HOMO should be the standard and adjusted to the same position > (although Fermi level given by PWscf is LUMO for semiconductor or > insulator). > BTW, in PWscf, nscf calculation also provides Fermi energy, which usually > is slightly different with that from scf calculation and displayed by > setting verbosity='high' in namelist. > > -- > GAO Zhe > CMC Lab, Materials Science & Engineering Department, > Seoul National University, South Korea > > > At 2012-09-08 01:16:39,"Peng Chen" wrote: > > Dear All, > > I calculated the total density of states (in the attachment) for both afm > and fm states of an insulator. I shifted the curves so that the band gap > starts at 0 eV. In the top figure, the Fermi energy obtained from the scf > calculation falls between the gap. So if I plot Fermi surface, can I get > reliable result? In the bottom figure, I shifted the spin down DOS of fm > state so that it can match with the spin down DOS of afm state. I am not > sure if that is the right way to show the DOS difference of these two > states. > > Another question is about the accuracy of calculation. In the scf > calculation, I made the total energy converged within 0.001 Ry with related > to the ecutwfc, degauss, kpoints... Then I did band structure > calculation. Can I say the error of calculated band energy is within 0.001 > Ry? > > > > Best Regards. > Peng > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/a35fa46a/attachment-0001.htm
[Pw_forum] W full relativistic pseudopotential
Dear Yingchun: Few days ago, Prof. Marzari provided the compiled "pslib" in this maillist. Any one can download them at: http://theossrv1.epfl.ch/index.php?n=Main.Links For example, in rel-pbe, you can find W.rel-pbe-spn-rrkjus.UPF, the basic information of this file is: author="ADC" date="15Jun2012" comment="" element=" W" pseudo_type="USPP" relativistic="full" is_ultrasoft="T" is_paw="F" is_coulomb="F" has_so="T" has_wfc="F" has_gipaw="F" paw_as_gipaw="F" core_correction="T" functional="PBE" -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-09-07 17:00:32,"???" wrote: >Dear All, >I need W full relativistic pseudopotential to check the spin-orbital >effect on band structure. >However, I found that there is no such pseudopotential in QE >pseudolist and pslibrary0.2.5. >Would you please kindly help me to solve this problem? >Thank you in advance. >Best, >-- >Y. C. Cheng >Department of Physics >Nanjing University >Nanjing 210093 >P. R. China >Tel: 86-25-83592907 >Email: yccheng.nju at gmail.com >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/fb0a62db/attachment.htm
[Pw_forum] electron phonon coupling in semiconductors
Dear developers and users, I'm new to QE and want to do some electron phonon calculation to reproduce the el-ph scattering rates similar to that reported in this paper: "First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering" Restrepo et al, Appl. Phys. Lett. 94, 212103 (2009). This paper used QE package as well. However, when I tried to run a silicon el-ph calculation by modifying the example input files for Al, the program complained "el-ph calculations for metals only". I tried to suppress the error message and ran the code. It output the el-ph coupling constants etc. similar to Al case, however, I've no idea if the results make sense. For semiconductors, the code should have no problem calculating the el-ph matrix elements g and should be able to give band energies and Fermi energy as needed to compute phonon linewidth. So I'm confused why QE cannot do el-ph for semiconductors? Could you please help me understand it a little bit? Thanks! Please excuse me if the answer is obvious. Thanks a lot! Bo -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/c66cefd5/attachment.htm
[Pw_forum] full version of QE-5.0-GPU
Dear Bramha, I strongly suggest you to use the packages available here: http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=119 In fact, the branch "espresso-PRACE" is going to disappear very soon (it is a matter of days) because a new repository, directly linked as external to the main QE repository, will be active in very short time (it's a matter of days, finally!). If you are looking to the repository access in order to extend the GPU capabilities of the current code feel free to drop me an email and I will be glad to give you an access to the dedicated repository. We are always looking for new collaborators. Best Regards, Filippo On Sep 7, 2012, at 9:03 AM, Bramha Pandey wrote: > Thank you Lorenzo Paulatto Sir, it is working. > > On Fri, Sep 7, 2012 at 12:13 PM, Lorenzo Paulatto impmc.upmc.fr> wrote: > On 7 September 2012 08:28, Bramha Pandey wrote: > svn checkout svn://qeforge.qe-forge.org/svnroot/q-e/branches/espresso-PRACE > > but getting the error::: > svn: Can't connect to host 'qeforge.qe-forge.org': Connection refused ::: > > Sir plz tell me how can i get the espresso-5.0-GPU in full version? > > > The asn address you are using does not look right to me (the server was > changed some time ago) > plz check the new SVN access procedure here : > <http://qe-forge.org/gf/project/q-e-gpu/scmsvn/?action=AccessInfo> > > -- > 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 -- Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate CADMOS - Chair of Numerical Algorithms and HPC (ANCHP) ?cole Polytechnique F?d?rale de Lausanne (EPFL) http://anchp.epfl.ch ~ http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/9615aa0f/attachment-0001.htm
[Pw_forum] W full relativistic pseudopotential
Dear Zhe, Many thanks. It is very helpful. Best, Yingchun 2012/9/7 GAO Zhe : > Dear Yingchun: > Few days ago, Prof. Marzari provided the compiled "pslib" in this maillist. > Any one can download them at: > http://theossrv1.epfl.ch/index.php?n=Main.Links > For example, in rel-pbe, you can find W.rel-pbe-spn-rrkjus.UPF, the basic > information of this file is: > author="ADC" > date="15Jun2012" > comment="" > element=" W" > pseudo_type="USPP" > relativistic="full" > is_ultrasoft="T" > is_paw="F" > is_coulomb="F" > has_so="T" > has_wfc="F" > has_gipaw="F" > paw_as_gipaw="F" > core_correction="T" > functional="PBE" > > -- > GAO Zhe > CMC Lab, Materials Science & Engineering Department, > Seoul National University, South Korea > > > > At 2012-09-07 17:00:32,"???" wrote: >>Dear All, >>I need W full relativistic pseudopotential to check the spin-orbital >>effect on band structure. >>However, I found that there is no such pseudopotential in QE >>pseudolist and pslibrary0.2.5. >>Would you please kindly help me to solve this problem? >>Thank you in advance. >>Best, >>-- >>Y. C. Cheng >>Department of Physics >>Nanjing University >>Nanjing 210093 >>P. R. China >>Tel: 86-25-83592907 >>Email: yccheng.nju at gmail.com >>___ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com
[Pw_forum] IOTK library
I checked that file and found that it's already Q_REAL_SPACE, but I encountered similar problems like # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl # ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 How to fix it? -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/00638629/attachment.htm
[Pw_forum] Density of states
Dear Peng, Regarding to your first question, I don't think you can plot Fermi surface for insulators, since there is no states at fermi level. The second one, in my opinion, you probably don't want to shift spin down level along because relative positions of spin up and down is meaningful and Fermi energy is uniquely defined for the whole system. Bests Jia On Fri, Sep 7, 2012 at 1:16 PM, Peng Chen wrote: > Dear All, > > I calculated the total density of states (in the attachment) for both afm > and fm states of an insulator. I shifted the curves so that the band gap > starts at 0 eV. In the top figure, the Fermi energy obtained from the scf > calculation falls between the gap. So if I plot Fermi surface, can I get > reliable result? In the bottom figure, I shifted the spin down DOS of fm > state so that it can match with the spin down DOS of afm state. I am not > sure if that is the right way to show the DOS difference of these two > states. > > Another question is about the accuracy of calculation. In the scf > calculation, I made the total energy converged within 0.001 Ry with related > to the ecutwfc, degauss, kpoints... Then I did band structure calculation. > Can I say the error of calculated band energy is within 0.001 Ry? > > > > Best Regards. > Peng > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen webpage: www.princeton.edu/~jiachen
[Pw_forum] W full relativistic pseudopotential
Dear All, I need W full relativistic pseudopotential to check the spin-orbital effect on band structure. However, I found that there is no such pseudopotential in QE pseudolist and pslibrary0.2.5. Would you please kindly help me to solve this problem? Thank you in advance. Best, -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com
[Pw_forum] supercell
DEar Riubin, a supercell is just when you replicate along x,y and z a primitive cell. The cell paramenters are such just (in the orthorombic case): number_of_replicas_along_x * a, number_of_replicas_along_y*b, number_of_replicas_alog_z * c, where a, b, and c are the primitive cell parameters. For better understanding all this you should read an introduction to crystallography and solid state physics. As we are in periodic boundary conditions the supercell is interacting with its images of course as in a primitive cell calculation. define better your question. (after reading a text book of crystallography and of solid state). cheers Layla 2012/9/7 Ruibin Liu > Hi everyone, > > When we want to use a supercell, how to determine the cell parameters? > What kind of reactions are considered between supercells? > > Thanks, > Ruibin > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/48e72ff8/attachment.htm
[Pw_forum] full version of QE-5.0-GPU
On 7 September 2012 08:28, Bramha Pandey wrote: > svn checkout svn:// > qeforge.qe-forge.org/svnroot/q-e/branches/espresso-PRACE > > but getting the error::: > svn: Can't connect to host 'qeforge.qe-forge.org': Connection refused ::: > > Sir plz tell me how can i get the espresso-5.0-GPU in full version? > > The asn address you are using does not look right to me (the server was changed some time ago) plz check the new SVN access procedure here : < http://qe-forge.org/gf/project/q-e-gpu/scmsvn/?action=AccessInfo> -- 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/37213035/attachment.htm
