[Pw_forum] k point generation
Quoting MMS : > a) Some sort of check that ensures that k points fall within the > Wigner-Seitz Cell (first Brillouin Zone). > b) During the generation of the k point mesh, the sampling seems to not > extend in all quadrants of the crystal space it doesn't matter which k-point in the star we take as representative of the entire star (with weight proportional to the no. of k-points in the star). k and k+G are equivalent. Also note that k and -k are equivalent (by time reversal symmetry) Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] k point generation
> > it doesn't matter which k-point in the star we take as representative > of the entire star (with weight proportional to the no. of k-points in the > star). k and k+G are equivalent. Also note that k and -k are > equivalent (by time reversal symmetry) > > Paolo > > > Oh I get it!! Thank you very much. Just to summarize it, It is enough to work in the unit cell prescribed by the reciprocal lattice vectors and generate the k-points there. regards Meenakshi Sundaram M Grad Student Mechanical and Aerospace Engineering Ithaca Cornell -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/303afcda/attachment.htm
[Pw_forum] Problems about magnetic properties
This is a well-known situation. If you have modified set_hubbard_l.f90 and tabd.f90 to add new elements and if you have checked carefully pseudopotential files but it still gives you the same error, you should check if you have recompiled the code yet. (hope that you did) Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Fri, Jun 29, 2012 at 9:45 AM, shayan hemmatiyan < shayan.hematiyan at gmail.com> wrote: > Howdy, > > Did you copy pseudopotential for all of your elements into pseudo path or > write them into your input? > > Best, > Shayan > > On Jun 29, 2012 8:38 AM, "zafar rasheed" wrote: > > > > Dear Pwscf Users > > > > I want to calculate magnetic properties of ZnTe and ZnSe. But this > error occurs. > > > > > > from set_hubbard_l : error # 1 > > pseudopotential not yet inserted > > + > > > > error occur. I know that I have to do some changing in > /PW/set_hubbard_l.f90 and tabed.f90 > > by putting > > > > === > > ! ... other elements > > ! > > CASE( 'H' ) > > ! > > hubbard_l = 0 > > ! > > CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )= here i think that I m > doing some thing wrong but what? > > ! > > hubbard_l = 1 > > ! > > CASE DEFAULT > > ! > > hubbard_l = -1 > > ! > > > > WRITE( stdout, '(/,"psd = ",A,/)' ) psd > > ! > > > = > > > > but same error occurs. > > > > Last time I have do this perform some calculation but now i forget this > change and I do not write it any where. Would any body help me to correct > this file. > > > > Muhammad Zafar > > PhD Scholar > > Department of Physics > > The Islamia University of Bahawalpur,Pakistan > > > > ___ > > 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 > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/44dd2575/attachment.htm
[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6
Dear All, ?Would you please let me know if it is possible that the kohn-Sham orbitals is written in cube format. I mean I need the PSI(r) in cube format not density. regards Fariba Nazari IASBS > > Dear All, > I need to have a cube file including the Kohn-Sham??? > orbitals???. How I can produce it from the pwscf output. > Regards > Fariba Nazari > IASBS > > > > > > > > . > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/2bc202b7/attachment.htm
[Pw_forum] postdoc available
Hi all, it seems we've got a postdoc available but no so many (good) candidates. At present the position is not going to be covered (and so we will lost money) If you know someone (good scientist please) that could be interested. Postdoctoral Research Associate in Computational Materials Science "Transparent Conducting Oxides for Solar Cells" The project will involve solid-state simulations of the bulk, surface and defect properties of metal oxide materials, primarily based on density functional theory. Critical material properties include optical absorption, conductivity and energy band alignments. Close interaction with leading experimental groups will allow for rapid validation of predictions and the development of novel solar cell architectures. http://www.bath.ac.uk/jobs/Vacancy.aspx?ref=JK1137
[Pw_forum] k point generation
Dear all, I have been trying to understand the sampling of the Brillouin Zone for integration in the k-space. The method adopted in the automatic generation scheme in Espresso is the Monkhorst-Pack one. I have been reading the file kpoints.f90 in espresso-5.0/PW/tools/ and I went through some of the forum archives http://www.democritos.it/pipermail/pw_forum/2012-February/023321.html to understand this. I think the algorithm follows these lines 1. generate a shifted uniform grid in *crystal space* of *the reciprocal lattice* and associating a weight of 1/(total no: of k points) 2. use symmetry of the reciprocal lattice to reduce the list Here the weights of the eliminated points are accumulated on to the remaining ones This is what I was hoping to find a) Some sort of check that ensures that k points fall within the Wigner-Seitz Cell (first Brillouin Zone). b) During the generation of the k point mesh, the sampling seems to not extend in all quadrants of the crystal space, i.e., I am not able to find negative crystal vectors. I expect them because the Brillouin zone extends in all quadrants. Can someone please explain this to me? Regards Meenakshi Sundaram M Grad Student Mechanical and Aerospace Engineering Ithaca Cornell -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/1e2ca68b/attachment.htm
[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6
On Fri, Jun 29, 2012 at 11:14 AM, wrote: > Dear All, > Would you please let me know if it is possible that the kohn-Sham > orbitals is written in cube format. I mean I need the PSI(r) in cube format > not density. > regards > Fariba Nazari > IASBS > > >
[Pw_forum] Charge Density of Each State
If you want to print the LUMO, you need firts in the pw.x input ask for calculating more bands, supose you have SiH4 molecule, 8 electrons --> 4 occupied bands, lumo has band index 5 you need to make pw.x calculation with nband = 5 (in system namelist) then for pp.x calculation kband=5 and so you will get the LUMO But realy, first read a text book on solid state physics. best regards Layla 2012/6/28 Gulcin Tetiker > Thanks a lot for the info. I got the idea. So does it mean that if i want > to calculate LUMO do i have to add 1 to the HOMO so that the code can print > the LUMO level? > > On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos > wrote: > > Dear Gulcin, first you need to know of many electrons you have. Carbon, > with only valence electrons means 4 electrons for each carbon (you have > this information in the pseudopotential file). Then you have to count two > electrons (spin up spin down) per band. If your system has 25 electrons > then you have 12 bands with two electrons and one band with only 1 > electron. You should read a text book on solid state physics such as > Ashcroft and Mermin. > > For input pp.x, if you write kband = 10 , print in xsf format the > "orbital" corresponding to this band. Supose you have a molecule like SiH4 > -> 8 electrons -> 4 occupied bands. If you run pw.x wihtout nband = > Then the code computes the energy and wave-functions only for the occupied > bands (the 4 occupied bands). Then if you wirte in pp.x input kband=4 it > will print the "orbital" called HOMO --> the "last" occupied > wavefunction/electronic state. > > best regards > > Layla > > 2012/6/28 Gulcin Tetiker > >> Thank you. It solve the problem. Could you please tell me how did you get >> 17? >> >> Sent from my iPhone >> >> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote: >> >> > Quoting Gulcin Tetiker : >> > >> >> Thanks Duy. I changed it to 25 but it still gives error. >> > >> > of course it does: your input produces 17 bands >> > >> > Paolo >> > >> > >> > >> > This message was sent using IMP, the Internet Messaging Program. >> > >> > ___ >> > 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 >> > > ___ > 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 > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/41b91c25/attachment.htm
[Pw_forum] internal FFTW vs FFTW3
On Fri, Jun 29, 2012 at 5:46 AM, Roozbeh Sanaei wrote: > I Could Compile QE with Gfortran (Last version) but many examples were > failing by Seg. Err. > > When I used internal FFTW instead of FFTW3 (justby replacing _FFTW3 with > _FFTW in make.sys) problem has now solved. It seems that there are kind of > incompatablities between FFTW3 with QE or I dont know the exact reason. > If you were used system-wide FFTW3 (i.e. if you did apt-get install fftw3) they were probably compiled with an incompatible compiler or compiler options. This is true in general: performance libraries, like fftw, lapack, atlas,... installed directly from online repositories are often crap (for our purposes). Regards, > ROOZBEH SANAEI > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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/20120629/134a8465/attachment.htm
[Pw_forum] Problems about magnetic properties
Howdy, Did you copy pseudopotential for all of your elements into pseudo path or write them into your input? Best, Shayan On Jun 29, 2012 8:38 AM, "zafar rasheed" wrote: > > Dear Pwscf Users > > I want to calculate magnetic properties of ZnTe and ZnSe. But this error occurs. > > > from set_hubbard_l : error # 1 > pseudopotential not yet inserted > + > > error occur. I know that I have to do some changing in /PW/set_hubbard_l.f90 and tabed.f90 > by putting > > === > ! ... other elements > ! > CASE( 'H' ) > ! > hubbard_l = 0 > ! > CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )= here i think that I m doing some thing wrong but what? > ! > hubbard_l = 1 > ! > CASE DEFAULT > ! > hubbard_l = -1 > ! > > WRITE( stdout, '(/,"psd = ",A,/)' ) psd > ! > = > > but same error occurs. > > Last time I have do this perform some calculation but now i forget this change and I do not write it any where. Would any body help me to correct this file. > > Muhammad Zafar > PhD Scholar > Department of Physics > The Islamia University of Bahawalpur,Pakistan > > ___ > 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/20120629/6856b1f4/attachment-0001.htm
[Pw_forum] problem about magnetic properties
Dear Sir, pseudopotential is in another directory. I use path. But this probleum is due missing setting in set_ hubbarad_ l and tabed file present in PW. Any help will be appriciated Muhammad Zafar PhD Scholar ?Department of Physics ?The Islamia University of Bahawalpur,Pakistan > Dear Pwscf Users > > I want to calculate magnetic properties of ZnTe and ZnSe. But? this error occurs. > > >? from set_hubbard_l : error #? ? ? ???1 >? ? ? pseudopotential not yet inserted > + > > error occur. I know that I have to do some changing in /PW/set_hubbard_l.f90 and tabed.f90 > by putting > > === > ! ... other elements >? ? ? ! >? ? ? CASE( 'H' ) >? ? ? ???! >? ? ? ???hubbard_l =? 0 >? ? ? ???! >? ? ? CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )= here i think that I m doing some thing wrong but what? >? ? ? ???! >? ? ? ???hubbard_l =? 1 >? ? ? ???! >? ? ? ? ? ???CASE DEFAULT >? ? ? ???! >? ? ? ???hubbard_l = -1 >? ? ? ???! > >? ? ? ? ? ? ???WRITE( stdout, '(/,"psd = ",A,/)' ) psd >? ? ? ???! > = > > but? same error occurs. > > Last time I have do this perform some calculation but now i forget this change and I do not write it any where. Would any body help me to correct this file. > > Muhammad Zafar > PhD Scholar > Department of Physics > The Islamia University of Bahawalpur,Pakistan > > ___ > 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/20120629/6856b1f4/attachment.htm -- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 60, Issue 47 **** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/6d32dea2/attachment.htm
