[Pw_forum] About band plot
Hi All I had put this query last tuesday but didnt get any response. Thats why asking it again. While plotting band structure, in the output ps file the code doesn't mention the high symmetry points Gamma, K, L etc. along the X axis. How to do that? Thanks in advance Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/72c1589d/attachment.htm
[Pw_forum] Drawing the DOS
Please read the example 05 for both DOS and PDOS~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-04-27 22:41:22?"kangbugy" wrote: Hi. I have a poor probelm. I want to draw a density of state. How can I draw DOS. In advance, thank your for your reply. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/b75a7079/attachment.htm
[Pw_forum] dos vs. pdos.tot
DOS gives you the DOS status of total model, but pDOS gives you more detailed info about the DOS on each atom and its orbitals. At 2011-04-27 14:35:51?"Mehrnoosh Hazrati" wrote: Hi dear QE users, I have a question about DOS diagram : what is the difference between DOS gained of the dos.x code and PDOS_tot gained of projwfc.x code output ?! Regards -- """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" ***Mehrnoosh Kh. Hazrati*** ***Master Student of Computational Physical Chemistry,KNTU,Tehran*** ***Phone : +989123436300*** ***Mail :mehrnooshhazrati at gmail.com*** """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/6736a8fe/attachment-0001.htm
[Pw_forum] Drawing the DOS
Sorry, it should be example08, which is about DOS, PDOS and Fermi Surface calculation for Ni. At 2011-04-28 14:01:39?"GAO Zhe" wrote: Please read the example 05 for both DOS and PDOS~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-04-27 22:41:22?"kangbugy" wrote: Hi. I have a poor probelm. I want to draw a density of state. How can I draw DOS. In advance, thank your for your reply. ??2G3?! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/e8a945f3/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Dear users, I want to get LO-TO splitting, using dynmat.x. Following is my input file ( dynmat.in). &input fildyn='ZnO.dyn1', asr='crystal', amass(1)=65.39, amass(2)=15.9994, q(1)=0.0, q(2)=0.0, q(3)=0.00, filout='dynmat.out', filxsf='dynmat.axsf', / After running dynmat.x < dynmat.in command it gives the output something like that Reading Dynamical Matrix from file ZnO.dyn1 ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =0.750479E-03 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=0.660223E-02 A direction for q was not specified:TO-LO splitting will be absent So plz tell me where to specify the direction in dynmat.in file, to get the LO-TO splitting. -- Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/86162d4b/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
In data 28 aprile 2011 alle ore 09:27:11, Bipul Rakshit ha scritto: > &input > fildyn='ZnO.dyn1', > asr='crystal', amass(1)=65.39, amass(2)=15.9994, > q(1)=0.0, q(2)=0.0, q(3)=0.00, > filout='dynmat.out', > filxsf='dynmat.axsf', > / > > [...] > So plz tell me where to specify the direction in dynmat.in file, to get > the > LO-TO splitting. Dear Bipul, Please note that the q-point (phonon wavevector) at which dynmat is working is determined by the fildyn file, not by the q specified in input, which you set to (0,0,0). Just set q(1),q(2) and q(3) to any non-zero value to have the splitting along the direction of q. -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] LO-TO splitting in dynmat.x
Hi, You should specify q-point like q(1)=0.01, q(2)=0.0, q(3)=0.00 but not the Gamma-point. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: Bipul Rakshit To: PWSCF Forum Sent: Thu, April 28, 2011 11:27:11 AM Subject: [Pw_forum] LO-TO splitting in dynmat.x Dear users, I want to get LO-TO splitting, using dynmat.x. Following is my input file (dynmat.in). &input fildyn='ZnO.dyn1', asr='crystal', amass(1)=65.39, amass(2)=15.9994, q(1)=0.0, q(2)=0.0, q(3)=0.00, filout='dynmat.out', filxsf='dynmat.axsf', / After running dynmat.x < dynmat.in command it gives the output something like that Reading Dynamical Matrix from file ZnO.dyn1 ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =0.750479E-03 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=0.660223E-02 A direction for q was not specified:TO-LO splitting will be absent So plz tell me where to specify the direction in dynmat.in file, to get the LO-TO splitting. -- Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/746ee435/attachment.htm
[Pw_forum] About band plot
Actually you yourself give the high symmetry point in the input calculation = 'bands' by determining the K-points. Then you can recognize in output .ps or .pdf which line belongs to which high symmetry point. I hope that it helps. On Thu, Apr 28, 2011 at 8:04 AM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Hi All > I had put this query last tuesday but didnt get any response. Thats why > asking it again. While plotting band structure, in the output ps file the > code doesn't mention the high symmetry points Gamma, K, L etc. along the X > axis. How to do that? > > Thanks in advance > > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- * * * """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/a01e3efb/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Thanks Eyvaz and Paulatto, Now it works. On Thu, Apr 28, 2011 at 1:34 PM, Eyvaz Isaev wrote: > Hi, > > You should specify q-point like > > q(1)=0.01, q(2)=0.0, q(3)=0.00 > > but not the Gamma-point. > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > -- > *From:* Bipul Rakshit > *To:* PWSCF Forum > *Sent:* Thu, April 28, 2011 11:27:11 AM > *Subject:* [Pw_forum] LO-TO splitting in dynmat.x > > Dear users, > I want to get LO-TO splitting, using dynmat.x. Following is my input file ( > dynmat.in). > > &input > fildyn='ZnO.dyn1', > asr='crystal', amass(1)=65.39, amass(2)=15.9994, > q(1)=0.0, q(2)=0.0, q(3)=0.00, > filout='dynmat.out', > filxsf='dynmat.axsf', > / > > After running dynmat.x < dynmat.in > command it gives the output something like that > > Reading Dynamical Matrix from file ZnO.dyn1 > ...Force constants read > ...epsilon and Z* read > Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =0.750479E-03 > Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=0.660223E-02 > A direction for q was not specified:TO-LO splitting will be absent > > So plz tell me where to specify the direction in dynmat.in file, to get > the LO-TO splitting. > -- > Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/139ca738/attachment.htm
[Pw_forum] epsilon_0
Dear QE USERS, What QE calculates is the dielectric tensor at clamped ions (often referred to as \epsilon_\infty). The ionic contribution must be calculated and added to this in order to obtain the static dielectric tensor (\epsilon_0). Does the most recent version of QE print "\epsilon_0" somewhere in the output file ? Thanking you and with my best regards, Saha SK R&D Assistant JNCASR, Jakkur, Bangalore 560064 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/b81e5717/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Dear all: Is there LO-TO splitting far away from Gamma point? How large is the influence range of LO-TO splitting in Brillouin zone? One hundred percent? Thanks in advance;) -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/30540a7b/attachment.htm
[Pw_forum] About band plot
On Apr 28, 2011, at 6:34 , Padmaja Patnaik wrote: > the code doesn't mention the high symmetry points > Gamma, K, L etc. along the X axis. How to do that? with group theory: see item 12.4.0.3 in http://www.quantum-espresso.org/user_guide/node61.html P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] LO-TO splitting in dynmat.x
From: xirainbow > Is there LO-TO splitting far away from Gamma point? No. >How large is the influence range of LO-TO splitting in Brillouin zone? One >hundred percent? It depends on the macroscopic dielectric constant and Born effective charge, see any good solid state physics textbook or review paper Rev.Mod.Phys. 73, 515 (2001). It is clear that the effect is more pronounced for (polar) insulators (large band gap). Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/1b916b3c/attachment.htm
[Pw_forum] Error computing Cholesky
Hi, The structure is periodic in only z direction, I made a mistake saying its periodic in 2 directions. On Wed, Apr 27, 2011 at 12:28 PM, swapnil chandratre < swapnil.chandratre at gmail.com> wrote: > Hi Shruba, > > I think what you are suggesting is very close to my problem, I started > using espresso just a week back so I am not very familiar with it. I am > sending you the input file, Its a porous graphene ribbon, periodic in y and > z direction with some atoms deleted. I think the error may be somewhere in > defining the system, could you help ? > > > On Tue, Apr 26, 2011 at 7:15 PM, Shruba Gangopadhyay gmail.com>wrote: > >> Dear Swapnil, >> Its always better to send the input file here. Because >> without your input its very difficult for anybody to understand whats going >> wrong. From my experience I can suggest you one thing to check if your >> supercell length along anyone of the axis having much high value (like >> length of x axis/length along z ~20 or more). I suspect it because you have >> a nanoribbon. In that case you might reduce the ratio and see if you still >> getting the error. >>Cheers >>Shruba >> >> On Tue, Apr 26, 2011 at 5:28 PM, swapnil chandratre < >> swapnil.chandratre at gmail.com> wrote: >> >>> I couldnt find anything pertaining to error 426. >>> >>> >>> On Mon, Apr 25, 2011 at 2:33 PM, Paolo Giannozzi >> > wrote: >>> >>>> >>>> On Apr 25, 2011, at 2:14 , swapnil chandratre wrote: >>>> >>>> > I get the following error for Graphene Ribbon with porosity, can >>>> > anyone help. >>>> > >>>> > from cdiaghg : error # 426 >>>> > problems computing cholesky >>>> >>>> what about searching the mailing list for "cholesky" ? >>>> >>>> http://www.quantum-espresso.org/user_guide/ >>>> node52.html#SECTION000121070 >>>> > >>>> >>>> >>>> P. >>>> --- >>>> Paolo Giannozzi, Dept of 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://www.democritos.it/mailman/listinfo/pw_forum >>>> >>> >>> >>> >>> -- >>> Regards, >>> Swapnil Chandratre >>> Graduate Student >>> Dept. of Mechanical Engineering, >>> University of Houston, >>> Houston, TX >>> (M)-713-294-9546 >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> Shruba Gangopadhyay >> PhD candidate >> Department of Chemistry, NanoScience Technology Center >> 12424 Research Parkway, Suite 400 >> University of Central Florida >> Orlando, FL-32826 >> 'friendship doubles joys and reduces sorrows by half' (Francis Bacon). >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/99f270a4/attachment.htm
[Pw_forum] About band plot
Hi Padmaja, Please, study the example05 example05: This example shows how to use pw.x and postprocessing codes to make a contour plot in the [110] plane of the charge density for Si, and to plot the band structure of Si. The code is not aware of the name of the symmetry points (as far as I know). You should. If you are studying a cubic material, you can find the names and coordinates of the high symmetry points in a solid state physics or semiconductor textbook or in one of the hundreds of articles on band calculations. If your crystal has a not so usual lattice, you can use the names defined in the book The Mathematical Theory of Symmetry in Solids: Representation Theory for Point Groups and Space Groups [image: Cubierta delantera]<http://books.google.com/books?id=lMdNv_wbu2IC&printsec=frontcover&hl=es&source=gbs_ge_summary_r&cad=0> Christopher Bradley<http://www.google.com/search?hl=es&tbo=p&tbm=bks&q=+inauthor:%22Christopher+Bradley%22>, Arthur Cracknell<http://www.google.com/search?hl=es&tbo=p&tbm=bks&q=+inauthor:%22Arthur+Cracknell%22> http://books.google.com/books?id=lMdNv_wbu2IC&printsec=frontcover&dq=bradley+symmetry&source=bl&ots=Nle4sptJFT&sig=68EASNmZCFBcppbWHbe3_1gSq0c&hl=es&ei=X5W5TYDRBIfe0QGLsaTgDw&sa=X&oi=book_result&ct=result&resnum=1&ved=0CBYQ6AEwAA#v=onepage&q&f=false or define your own names, i.e, A,B,C, ... , specifying the coordinates of the points. Personally I do not like the postscript file generated with plot bands. I generally use the data file, and make my band diagram with gnuplot (a heavy of work). If you just want to add the letters, you may edit the postcript file. pstoedit - f xfig file.ps file.fig edit it with xfig, and export to EPS. -- Mensaje reenviado -- From: Padmaja Patnaik To: pw_forum at pwscf.org Date: Thu, 28 Apr 2011 05:34:15 +0100 (BST) Subject: [Pw_forum] About band plot Hi All I had put this query last tuesday but didnt get any response. Thats why asking it again. While plotting band structure, in the output ps file the code doesn't mention the high symmetry points Gamma, K, L etc. along the X axis. How to do that? Thanks in advance Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/86c88d6c/attachment.htm
[Pw_forum] epsilon_0
On Apr 28, 2011, at 13:04 , S. K. S. wrote: > What QE calculates is the dielectric tensor at clamped ions > (often referred to as \epsilon_\infty). The ionic contribution > must be calculated and added to this in order to obtain the > static dielectric tensor (\epsilon_0). Does the most recent > version of QE print "\epsilon_0" somewhere in the output file ? not that I know. Writing a piece of code that does the calculation could be a good exercise for a student. Also for a professor. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problems about QHA
Dear Eyvaz Isaev ? We have just started use Quantum Espresso (since one years ago) . We want to calculat thermal properties (coefficient of thermal expansion, Cp, Cv etc.). But we can not create *.x? files of QHA folder. We are using Fedora core 7 (on Simple P4 computer having 2GHz processor , 256 RAM) having gfortran compiler. We change FC in Makefile ( ifort to gfortran) but *.x? files does not work. Please help us in this aspect.? ? Best Regards ? Zafar Rasheed ? PhD Student Department of Physics ? The Islamia University of Bahawalpur, Pakistan -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/5f592d62/attachment-0001.htm
[Pw_forum] Problems about QHA
Dear Zafar, OK, I will contact you as soon as possible. Best regards, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: zafar rasheed To: pw_forum at pwscf.org Cc: pw_forum-request at pwscf.org Sent: Thu, April 28, 2011 8:45:23 PM Subject: [Pw_forum] Problems about QHA >Dear Eyvaz Isaev > >We have just started use Quantum Espresso (since one years ago) . We want to >calculat thermal properties (coefficient of thermal expansion, Cp, Cv etc.). >But >we can not create *.x files of QHA folder. We are using Fedora core 7 (on >Simple P4 computer having 2GHz processor , 256 RAM) having gfortran compiler. >We >change FC in Makefile ( ifort to gfortran) but*.x files does not work. Please >help us in this aspect. > >Best Regards > >Zafar Rasheed > >PhD Student >Department of Physics > >The Islamia University of Bahawalpur, Pakistan -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/0453d835/attachment.htm
[Pw_forum] About band plot
If you know the space group of your system (for the diamond structure it's 227), you can find all the high symmetry points at http://www.cryst.ehu.es/cryst/get_kvec.html along with a labeled picture of the first Brillouin zone. On 04/28/2011 12:33 PM, Eduardo Ariel Menendez Proupin wrote: > Hi Padmaja, > > Please, study the example05 > example05: > This example shows how to use pw.x and postprocessing codes to > make a contour plot in the [110] plane of the charge density for > Si, and to plot the band structure of Si. > > > The code is not aware of the name of the symmetry points (as far as I > know). You should. If you are studying a cubic material, you can find > the names and coordinates of the high symmetry points in a solid state > physics or semiconductor textbook or in one of the hundreds of articles > on band calculations. > If your crystal has a not so usual lattice, you can use the names > defined in the book > > > The Mathematical Theory of Symmetry in Solids: > -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC
[Pw_forum] cesium PP generation regarding semicore state
Hi Everyone, The Cs has electron configuartion of [Xe] 6s1. So would you give me some information on how to determine if the semicore state need to be included in the valence? Regard, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/eed21b00/attachment.htm
[Pw_forum] Supercell totlal energy
Dear All My calculation involves a zinc blend structure . To generate a supercell I have expanded the lattice constant 'a' twice in all direction. This I have done using Exciting code (also known as Elk code). Which gives the primitive cell involving 54 atoms out of this expanded cell. The scf calculation in Quantum Espresso gives the total energy for this cell. If I want total energy/unit cell then dividing the value with 8 (since supercell has 8 unit cells) will give the correct total energy per unit cell. Am I right? Thanking you in advance, Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/7ba33161/attachment.htm
