[Pw_forum] From a friend at Zipcar
--- From a Friend at Zipcar --- Hey Friend, You should join Zipcar, too! Why? Its easyyou just reserve online, let yourself in with your Zipcard and drive. Its convenientthere are thousands of Zipcars in the US, UK and Canada. Its funZipcars come in every color, size and shape from hybrid to pickup. Its a sweet deallow hourly and daily rates include fuel and insurance.See you on the road, Pieremanuele Learn more at http://www.zipcar.com and get $25 in free driving! Just enter mmpchffb as the promo code on your application. zipcar | wheels when you want them (TM) --- Need help? Contact: 1.866.494.7227 | info at zipcar.com Zipcar is the world's largest car sharing and car club service. It is an alternative to traditional car rental and car ownership. If you're 21+, share Zipcars in Atlanta, Baltimore, Boston, Chicago, London, New York, Philadelphia, Pittsburgh, Portland, San Francisco, Seattle, Toronto, Vancouver and Washington DC. Zipcars also live on campus at universities across North America. Copyright 2011 Zipcar, Inc. All rights reserved. Sent by: Zipcar, 25 First Street, 4th Floor, Cambridge, MA 02141 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/d3ca0d07/attachment.htm
[Pw_forum] query on e-ph matrix element
Dear QE-users and Paolo, Thanks for your explanation. Actually we can completely understand npert(irr). However, there is still difficulty for us to relate npert(irr) to a specific \nu. When we track the quantity "npert", we could not find out where it is modified (although we know it is defined in phcom.f90). Would you please point out the relationship between npert and \nu? Just point out which files we need to look into will be helpful. Thanks, Hua On Mon, Dec 12, 2011 at 5:44 AM, Paolo Giannozzi wrote: > On Sun, 2011-12-11 at 00:31 -0500, Ajit Vallabhaneni wrote: > > > I had gone thru the source code "elphon.f90" for this purpose. > > wow! you are a brave man > > > I could figure out all the variables like k,i,j,q but not nu. > > I see a variable 'imode0' which i cannot figure out its purpose. > > Can someone please help me with identifying the nu ? > > the el-ph matrix elements are calculated for each irrep, i.e. > displacement patterns transforming into each other under the > symmetry operations of the small group of each wavevector. > There are nirr irreps, each having dimension npert(irr). > The code runs over irreps: irr=1,..,nirr, then over irrep > components: ipert=1,..,npert(irr), and imode0+ipert is the > index of each displacement pattern. Only when the el-phon > coefficient "gamma" is calculated are phonon modes (contained > in matrix "dyn") actually used. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > 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/20111215/aaf713c1/attachment-0001.htm
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
The best way is to sit for sometime and write your own code implementing periodic boundary condition. Writing the code may enhance you understanding of the periodicity in the crystal. On Thu, Dec 15, 2011 at 3:51 PM, Giovanni La Penna wrote: > > In the past I used an utility of DL_POLY (a package widely used for > simulations of empirical models of liquids, solids and partially > ordered systems, membranes, liquid crystals, etc.): > > http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ > > The utility was genlat.f (hopefully still contained in > the open-source distributed version DL_POLY_CLASSIC). > Any reminiscence in the latgen subroutine of QE? > > I see latgen.f is still used. > As for an application, see for instance: > http://arxiv.org/abs/1108.3396 > > However, I agree that if the things are not too complicated, > the best is typing coordinates into an XYZ file, after > a bit of manual drawing. Finally, watching at the result with > some 3d-rendering graphic package. > >Giovanni La Penna (Cnr-ICCOM) > > > Giovanni La Penna - National research council (Cnr) > Institute for chemistry of organo-metallic compounds (Iccom) > via Madonna del Piano 10, > I-50019 Sesto Fiorentino, Firenze, Italy > tel.: +39 055 522-5264, fax: +39 055 522-5203 > e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna > skype: giovannilapenna > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/02b570af/attachment-0001.htm
[Pw_forum] Hybrid functional for non-scf
Dear Ali You simply can't plot an accurate band structure. Please read the following file. It contains a bit of explanation... yourQE/examples/EXX_example/README HTH Giuseppe On Thursday 15 December 2011 13:29:54 ali ghafari wrote: > Dear QS users > > > Why Hybrid functionals don't implement in non-scf ? > While it can be done for scf, in this situation how can I plot band > structure? Best Regards > > Ali -- - 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] Re : how to construct supercell for an fcc crystal compound
If you like Cartesian coordinates in Angstrom units, then xcrysden makes the job... You can read your pw.x unit-cell output file, replicate the cell, and obtain an xsf file of the supercell, which may be easily rewritten as .xyz HTH Giuseppe Mattioli On Thursday 15 December 2011 11:23:19 mohnish pandey wrote: > The best way is to sit for sometime and write your own code implementing > periodic boundary condition. Writing the code may enhance you understanding > of the periodicity in the crystal. > > On Thu, Dec 15, 2011 at 3:51 PM, Giovanni La Penna iccom.cnr.it>wrote: > > In the past I used an utility of DL_POLY (a package widely used for > > simulations of empirical models of liquids, solids and partially > > ordered systems, membranes, liquid crystals, etc.): > > > > http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ > > > > The utility was genlat.f (hopefully still contained in > > the open-source distributed version DL_POLY_CLASSIC). > > Any reminiscence in the latgen subroutine of QE? > > > > I see latgen.f is still used. > > As for an application, see for instance: > > http://arxiv.org/abs/1108.3396 > > > > However, I agree that if the things are not too complicated, > > the best is typing coordinates into an XYZ file, after > > a bit of manual drawing. Finally, watching at the result with > > some 3d-rendering graphic package. > > > >Giovanni La Penna (Cnr-ICCOM) > > > > > > Giovanni La Penna - National research council (Cnr) > > Institute for chemistry of organo-metallic compounds (Iccom) > > via Madonna del Piano 10, > > I-50019 Sesto Fiorentino, Firenze, Italy > > tel.: +39 055 522-5264, fax: +39 055 522-5203 > > e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna > > skype: giovannilapenna > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/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] Re : how to construct supercell for an fcc crystal compound
In the past I used an utility of DL_POLY (a package widely used for simulations of empirical models of liquids, solids and partially ordered systems, membranes, liquid crystals, etc.): http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ The utility was genlat.f (hopefully still contained in the open-source distributed version DL_POLY_CLASSIC). Any reminiscence in the latgen subroutine of QE? I see latgen.f is still used. As for an application, see for instance: http://arxiv.org/abs/1108.3396 However, I agree that if the things are not too complicated, the best is typing coordinates into an XYZ file, after a bit of manual drawing. Finally, watching at the result with some 3d-rendering graphic package. Giovanni La Penna (Cnr-ICCOM) Giovanni La Penna - National research council (Cnr) Institute for chemistry of organo-metallic compounds (Iccom) via Madonna del Piano 10, I-50019 Sesto Fiorentino, Firenze, Italy tel.: +39 055 522-5264, fax: +39 055 522-5203 e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna skype: giovannilapenna
[Pw_forum] how to construct supercell for an fcc crystal compound
Dear Bamidele Ibrahim: you can use VESTA program, it's a beatiful and friendly program to see crystal structures and make supercell, this program save the atomic positions in XYZ format. Furthermore, run on linux and win..! http://www.geocities.jp/kmo_mma/crystal/en/download-vesta.html Best. Arles V. Gil Rebaza IFLP - Argentina 2011/12/15 Alex Shearer > If you know the form of the basic repeating unit (The un-doped zincblende > structure would be a good place to start), it may be useful to use a > molecule building program that has tools designed for periodic systems. I > have had success with gaussview; the GUI is relatively intuitive and the > coordinates stored in the .com file of the supercell you create can be > copied directly into the corresponding section of the PW script (though be > mindful of what length units are being used). The key to gview is the PBC > (periodic boundary conditions) menu; there are several tutorials online > with detailed instructions regarding this part of the program. If gaussview > isn't available, I have heard good reviews of other programs that may have > similar or even better features - the one that comes to mind is Avogadro > but I'm sure there are others too. > > All that being said, I agree with professor Baroni that trying the > construction by hand is educational; as a new user of QE I tried by hand a > couple times for different crystal faces before 'cheating' and using a > program. > > Best of luck, > > Alex Shearer > C.B. Harris Group > University of California, Berkeley > > > > > On 12/15/2011 1:11 AM, Stefano Baroni wrote: > > The same way you would "by hands". First draw (physically with pencil and > paper, or just mentally if you have a good 3D imagination) a zincblende > crystal structure with many unit cells repeated in the three dimensions. > Give different atoms different colors. ZnSe can be colored with just two > colors (say, green and red, plus possibly black to draw bonds). Then > highlight the atoms that you want to turn into impurities using a different > color (say, blue), arranging them in periodic array (i.e. one every > 2/3/you-name-it elementary cells). Which crystal structure has the > artificial crystal you have built? The unit cell of this artificial crystal > will be your unit cell: it will contain many atoms ... Do it by yourself: > you will learn a lot ... (and it may be fun!) - SB > > On Dec 15, 2011, at 9:19 AM, bamidele ibrahim wrote: > > Dear all, >I have been working on series of zinc blende semiconductors materials > in recent time. > I am now interested in doping some of the compound with differents > element in other to alter > the crystal structures(i.e introducing impurities). I know i need to build > a supercell for my compound but, > i don't understand how to do it. I went through all the examples files, > but none was able to give the information. I will > be delighted if you can all come to my aid. for example ZnSe with atomic > position of (0,0,0) and (0.25,0.25,0.25). > How do i build a supercell for this compound? > > Adetunji Bamidele Ibrahim > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de > la pens?e - Jean Piaget > > > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > No virus found in this message. > Checked by AVG - www.avg.com > Version: 2012.0.1890 / Virus Database: 2108/4681 - Release Date: 12/14/11 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/e5ab5499/attachment-0001.htm
[Pw_forum] how to construct supercell for an fcc crystal compound
The same way you would "by hands". First draw (physically with pencil and paper, or just mentally if you have a good 3D imagination) a zincblende crystal structure with many unit cells repeated in the three dimensions. Give different atoms different colors. ZnSe can be colored with just two colors (say, green and red, plus possibly black to draw bonds). Then highlight the atoms that you want to turn into impurities using a different color (say, blue), arranging them in periodic array (i.e. one every 2/3/you-name-it elementary cells). Which crystal structure has the artificial crystal you have built? The unit cell of this artificial crystal will be your unit cell: it will contain many atoms ... Do it by yourself: you will learn a lot ... (and it may be fun!) - SB On Dec 15, 2011, at 9:19 AM, bamidele ibrahim wrote: > Dear all, >I have been working on series of zinc blende semiconductors materials in > recent time. > I am now interested in doping some of the compound with differents element in > other to alter > the crystal structures(i.e introducing impurities). I know i need to build a > supercell for my compound but, > i don't understand how to do it. I went through all the examples files, but > none was able to give the information. I will > be delighted if you can all come to my aid. for example ZnSe with atomic > position of (0,0,0) and (0.25,0.25,0.25). > How do i build a supercell for this compound? > > Adetunji Bamidele Ibrahim > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/92161329/attachment.htm
[Pw_forum] Does QE support the old MPICH and gfortran?
Dear QE developer and users: I borrowed a cluster from other department. During configure the QE package, both of v4.3.2 and v4.1.3, it showed "Parallel environment not detected". Then I checked ./install/config.log ( in QE v4.3.2 ), and found the error message like: configure:2884: mpif90 -V >&5 f95: '-V' must come at the start of the command line configure:2887: $? = 1 configure:2895: checking whether we are using the GNU Fortran compiler configure:2914: mpif90 -c -g -O2 conftest.F >&5 configure:2920: $? = 0 configure:2937: result: yes configure:2943: checking whether mpif90 accepts -g configure:2960: mpif90 -c -g conftest.f90 >&5 configure:2966: $? = 0 configure:2982: result: yes configure:3353: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler mpif90 was detected configure:3355: WARNING: assuming F90=gfortran, discarding mpif90 The cluster is running on Fedora release 8. mpi version is mpif90 for 1.2.7 (release) of : 2005/11/04 11:54:51, which was compiled by gfortran ( gcc version 4.1.2 20070925 (Red Hat 4.1.2-33) ). Each node is based on Intel dual-core CPU. The parallel environment can be detected by Abinit ( unfortunately, Abinit cannot pass the mpi compiling as well, even I tried Abinit v5.3.5, which was released in 2007 ). Do I have to use an older version ( ealier than 4.1.3 ) QE? Or, are there some other methods to overcome this problem? Since this cluster does not belong to our lab, we cannot update the mpi version and install ifort. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/edaca07c/attachment.htm
[Pw_forum] Hybrid functional pressure
Dear Sam, I hope I have implemented correctly the formula found in: Phys. Rev. B 73, 125120 (2006). As suggested by Stefano Baroni I test it by applying finite deformations to an fcc-silicon cell. I recall that it worked well for the diagonal components of the stress, although it converges extremely slowly with respect to q-points (not k-points, but nq1, nq2, nq3). For the off-diagonal components (i.e. shear modulus), I couldn't achieve convergence. The answer to your question is: we need more testing. Maybe you can help by testing the two approaches (the formula and the finite deformations) on your system and then let us know. Best, Davide On 01/-10/-28163 08:59 PM, Azadi, Sam wrote: > Dear QE users, > > As it's written in README file of EXX_examples directory, corresponding > formula of stress calculation > using hybrid functionals have not yet been coded in quantum espresso. > But by choosing "tstress =true." in scf input file, there is a value for > stress in scf output file. > My question is, is it reliable ? > > Yours > S.A > > -- Davide Ceresoli - davide.ceresoli at istm.cnr.it CNR-ISTM via Golgi 19, 20133 Milan, Italy Phone: +39-02-50314276 Skype: dceresoli Mobile: +39-347-1001570
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
Hi; Just look to your ZnSe face centered cubic unit cell with 2 atoms, as a simple cubic cell with 8 atoms (4 Zn abd 4 Se) .. If you multiply it (repeat it) 2 times along the three spatial directions (x, y and z axis) you will obtain a larger simple cubic cell which contain 8 unit cell, which mean with 8x8=64 atoms (32 Zn and 32 Se). You can by simple multiplication along the three dimension of the space create a cell as large as you want... not necessary cubic !! The next step is to do the substitution in this 64-atoms cell by taking off one Zn atom, for instance, and replace it by the desired one, let say Mn for instance. You will obtain the final desired unit cell that you will use in calculations, which now contains 31 Zn atoms, 32 Se atoms and 1 Mn atom. The best way to proceed is to keep away the computer and do thing by hands, with three different color pencils on a paper sheet... When the procedure is well understood do it in computer... Good luck Abdus-salam === Abdesalem HOUARI --- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail:?abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr https://sites.google.com/site/houariabdeslam/homepage Phone: +213 34 21 53 04 Fax: +213 34 21 59 86 Cell phone: +213 551 36 29 01 (emergency only !!) --- En date de?: Jeu 15.12.11, bamidele ibrahim a ?crit?: De: bamidele ibrahim Objet: [Pw_forum] how to construct supercell for an fcc crystal compound ?: "pw_forum at pwscf.org" Date: Jeudi 15 d?cembre 2011, 9h19 Dear all,?? I have been working on series of zinc blende semiconductors materials in recent time. I am now interested in doping some of the compound with differents element in other to alterthe crystal structures(i.e introducing impurities). I know i need to build a supercell for my compound but, i don't understand how to do it. I went through all the examples files, but none was able to give the information. I willbe delighted if you can all come to my aid. for example ZnSe with atomic position of (0,0,0) and (0.25,0.25,0.25). How do i build a supercell for this compound? ?Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -La pi?ce jointe associ?e suit- ___ 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/20111215/053e041d/attachment.htm
[Pw_forum] Does QE support the old MPICH and gfortran?
On Dec 15, 2011, at 2:51 , GAO Zhe wrote: > During configure the QE package, both of v4.3.2 and v4.1.3, > it showed "Parallel environment not detected" > [...] > configure:3353: WARNING: parallel compiler mpif90 uses gfortran, > but serial compiler mpif90 was detected > configure:3355: WARNING: assuming F90=gfortran, discarding mpif90 this is an unrelated error that has no consequences. There should be another error that causes "configure" not to recognize the parallel environment. Anyway: if mpif90 uses gfortran, it will not compile properly QE unless it is a recent version. It doesn't seem to be your case. If you cannot modify the software on the machine, the only thing you may try is to install on a private directory a working compiler (e.g. intel) and a mpi wrapper for it. Not sure it will work, though, in your case. P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Hybrid functional for non-scf
Dear QS users Why Hybrid functionals don't implement in non-scf ? While it can be done for scf, in this situation how can I plot band structure? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/17ee1029/attachment.htm
[Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation
ou for your advice and comments in advance. > > ** ** > > ** ** > > P.S. I post this while there is existing post regarding the questions > above because: > > ** ** > > 1) The title of the existing post is not suitable and will never be easy > for QE users to search. > > 2) I am not comfortable with adding threads under the post which contains > my personal emails (not for the forum) which violate my privacy. > > ** ** > > ** ** > > ** ** > > ** ** > > ** ** > > ++ > > ** ** > > [I] > > ** ** > > [Atom] > > Ce > > 15 # norb: number of orbitals > > 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) > > 200 2.00 -77.4 > > 210 6.00 -68.4 > > 300 2.00 -10.0 > > 310 6.00 -6.0 > > 320 10.0 -6.4 > > 400 2.00 -6.4 > > 410 6.00 -6.0 > > 420 10.0 -6.0 > > 500 2.00 -2.4 > > 510 6.00 -2.0 > > 600 0.00 -1.0 > > 610 0.00 -1.0 > > 520 0.00 -1.0 > > 430 0.00 -1.9 > > ** ** > > ** ** > > +++ > > [II] > > ** ** > > U( 1) = 3. U( 2) = 0. > > alpha( 1) = 0. alpha( 2) = 0. > > atom1 Tr[ns(na)]= 2.000 > > atom1 spin 1 > > eigenvalues: 0.1428571 0.1428571 0.1428571 0.1428571 0.1428571 0.1428571 > 0.1428571 > > eigenvectors > > 1 1.000 0.000 0.000 0.000 0.000 0.000 > 0.000 > > 2 0.000 1.000 0.000 0.000 0.000 0.000 > 0.000 > > 3 0.000 0.000 1.000 0.000 0.000 0.000 > 0.000 > > 4 0.000 0.000 0.000 1.000 0.000 0.000 > 0.000 > > 5 0.000 0.000 0.000 0.000 1.000 0.000 > 0.000 > > 6 0.000 0.000 0.000 0.000 0.000 1.000 > 0.000 > > 7 0.000 0.000 0.000 0.000 0.000 0.000 > 1.000 > > occupations > > 0.143 0.000 0.000 0.000 0.000 0.000 0.000 > > 0.000 0.143 0.000 0.000 0.000 0.000 0.000 > > 0.000 0.000 0.143 0.000 0.000 0.000 0.000 > > 0.000 0.000 0.000 0.143 0.000 0.000 0.000 > > 0.000 0.000 0.000 0.000 0.143 0.000 0.000 > > 0.000 0.000 0.000 0.000 0.000 0.143 0.000 > > 0.000 0.000 0.000 0.000 0.000 0.000 0.143**** > > ** ** > > ** ** > > ** ** > > ** ** > > ** ** > > *--- > Chan-Woo Lee, Ph.D.* > > * * > > *Department of Chemistry > University of Pennsylvania > 231 South 34th Street > Philadelphia, PA 19104-6323 > Phone: 1-215-898-3564 (Office) > *Email: leechanw at sas.upenn.edu / cwandtj at gmail.com > > ** ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056Fax +1 612 626 7246 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/1e5611ae/attachment.htm
[Pw_forum] how to construct supercell for an fcc crystal compound
Dear all, ?? I have been working on series of zinc blende semiconductors materials in recent time. I am now interested in doping some of the compound with differents element in other to alter the crystal structures(i.e introducing impurities). I know i need to build a supercell for my compound but, i don't understand how to do it. I went through all the examples files, but none was able to give the information. I will be delighted if you can all come to my aid. for example ZnSe with atomic position of (0,0,0) and (0.25,0.25,0.25). How do i build a supercell for this compound? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/4a22c064/attachment.htm
