From peramsreenivas at gmail.com Wed Nov 2 17:18:01 2016 From: peramsreenivas at gmail.com (Peram sreenivasa reddy) Date: Wed, 2 Nov 2016 21:48:01 +0530 Subject: [xcrysden] Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures Message-ID: Dear XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics* *Indian Institute of Technology* *Hyderabad* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161102/5a949e02/attachment.htm From majewski at phys.ufl.edu Mon Nov 7 05:16:14 2016 From: majewski at phys.ufl.edu (Allen Majewski) Date: Sun, 6 Nov 2016 23:16:14 -0500 Subject: [xcrysden] Error making animation in xcrysden 1.5.60 on ubuntu 16.04 Message-ID: Hi all, error message text: http://pastebin.com/raw/AJvvx6s4 Error making animation of PWSCF outfile XCrysDen version: 1.5.60 Tkinter version: 8.6 python version: 2.7.12 OS: Ubuntu 16 There is an error using XCrysDen 1.5.60 to create an animation of a pwo (pwscf output) file. The animation appears to be recording, however this error is thrown when I click "Save" in the dialogue that appears after clicking "Stop recording and save." I repeated the error on two different machines with different hardware, but the same software. *The error does not occur on another machine running ubuntu 12.04, the same version of XCrysDen with python 2.7.2 with Tkinter.TkVersion == 8.5.* I have looked hard but cannot figure out how to fix this. I'm afraid to roll back my python version ... that would undoubtedly cause me some problems. Best, Allen Majewski ------------------ Physics Department University of Florida, NPB B164 majewski at phys.ufl.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161106/0b5f7288/attachment.htm From peramsreenivas at gmail.com Thu Nov 10 13:37:56 2016 From: peramsreenivas at gmail.com (Peram sreenivasa reddy) Date: Thu, 10 Nov 2016 18:07:56 +0530 Subject: [xcrysden] Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures Message-ID: Dear XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161110/672bbc24/attachment.htm From peramsreenivas at gmail.com Thu Nov 10 13:40:10 2016 From: peramsreenivas at gmail.com (Peram sreenivasa reddy) Date: Thu, 10 Nov 2016 18:10:10 +0530 Subject: [xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures Message-ID: ---------- Forwarded message ---------- From: Peram sreenivasa reddy Date: Thu, Nov 10, 2016 at 6:07 PM Subject: Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures To: XCrySDen mailing list , tone.kokalj at ijs.si Dear XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161110/c6dff68f/attachment.htm From peramsreenivas at gmail.com Thu Nov 10 15:29:19 2016 From: peramsreenivas at gmail.com (Peram sreenivasa reddy) Date: Thu, 10 Nov 2016 19:59:19 +0530 Subject: [xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures Message-ID: Dear Wien2k and XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161110/398142e0/attachment.htm From pblaha at theochem.tuwien.ac.at Thu Nov 10 15:21:35 2016 From: pblaha at theochem.tuwien.ac.at (Peter Blaha) Date: Thu, 10 Nov 2016 15:21:35 +0100 Subject: [xcrysden] Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures In-Reply-To: References: Message-ID: <12478ff9-f9b4-f700-18ba-a144e1c2c350@theochem.tuwien.ac.at> Yes, there is for sure a limit, both with the number of k-points and with the number of bands (eigenvalues). The parsing of the output files is done via some auxiliary fortran programs. You have to get also the xcrysden source code and check the fortran files. (I'm abroad presently and cannot check which of the fortran source files you have to modify, but it should be obvious from the name). Look into the source and increase the dimensions. Since these are very old programs, there is no dynamic allocation in the code and for memory reasons the parameters were kept very small at that time. Am 10.11.2016 um 13:37 schrieb Peram sreenivasa reddy: > > Dear XCrySDen, > > I am working on FCC compounds (which have four atoms in a unit cell) > with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which > will create 2168 k points in the Brillouin Zone. With this number of K > points, i get smooth Fermi surfaces. > > After this, i created a supercell which is 8 times larger than the > initial one (which have 32 atoms). In this case, i used 10x10x10 > k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k > points). But i am getting errors while generating Fermi surfaces. If i > do the same calculations with lesser k points it is not giving any > errors, but my Fermi surfaces are not smooth. Please suggest me how to > overcome this problem. > > Is there any maximum limit of k-points usage for different structures? > If i want to run with high k-points what i have to do?. Means is there > any file to edit the limit values and re-install the XCrySDen software. > > Please suggest a solution. > > Thanking you. > > > > -- > /P.V.SREENIVASA REDDY/ > /Research Scholar > Department of Physics / > /Indian Institute of Technology/ > /Hyderabad/ > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- From martin at ruby.chemie.uni-freiburg.de Thu Nov 10 16:32:32 2016 From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker) Date: Thu, 10 Nov 2016 16:32:32 +0100 (CET) Subject: [xcrysden] Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures In-Reply-To: <12478ff9-f9b4-f700-18ba-a144e1c2c350@theochem.tuwien.ac.at> Message-ID: <20161110153232.A41B080193@ruby.chemie.uni-freiburg.de> > You have to get also the xcrysden source code and check the fortran > files. (I'm abroad presently and cannot check which of the fortran > source files you have to modify, but it should be obvious from the > name). Look into the source and increase the dimensions. I believe this would be xcrysden-1.5.60/F/wn_readbakgen.f (parameters in first few lines of this file) -- Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg From tone.kokalj at ijs.si Wed Nov 16 10:50:24 2016 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 16 Nov 2016 10:50:24 +0100 Subject: [xcrysden] Error making animation in xcrysden 1.5.60 on ubuntu 16.04 In-Reply-To: References: Message-ID: <1479289824.2927.16.camel@ijs.si> On Sun, 2016-11-06 at 23:16 -0500, Allen Majewski wrote: > Hi all, > > error message text: ?http://pastebin.com/raw/AJvvx6s4 > Error making animation of PWSCF outfile > XCrysDen version: 1.5.60 > Tkinter version: 8.6 > python version: 2.7.12 > OS: Ubuntu 16 > > There is an error using XCrysDen 1.5.60 to create an animation of a > pwo (pwscf output) file.? The animation appears to be recording, > however this error is thrown when I click "Save" in the dialogue that > appears after clicking "Stop recording and save." I repeated the > error on two different machines with different hardware, but the same > software. I cannot reproduce your error (I suspect the error depends on the version of BWidget package). Anyway on the basis of the your provided error log, I made a fix. Please can you check if it works on your side. Copy the attached "edit.tcl" file into $XCRYSDEN_TOPDIR/Tcl (where XCRYSDEN_TOPDIR is the root directory of your xcrysden installation; if you are using ubuntu xcrysden version, copy the file to /usr/share/xcrysden/Tcl/). If it does not work then the workaround is to defined the EDITOR environmental variable. For example (for bash): export EDITOR=emacs (or any other editor of your choice) xcrysden Best regards, Tone --? J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia? (tel: +386-1-477-3523 // fax: +386-1-251-9385) -------------- next part -------------- A non-text attachment was scrubbed... Name: edit.tcl Type: text/x-tcl Size: 3498 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20161116/5485f995/attachment.tcl From tone.kokalj at ijs.si Wed Nov 16 10:49:37 2016 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 16 Nov 2016 10:49:37 +0100 Subject: [xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures In-Reply-To: References: Message-ID: <1479289777.2927.14.camel@ijs.si> On Thu, 2016-11-10 at 19:59 +0530, Peram sreenivasa reddy wrote: > > Dear Wien2k and XCrySDen, > > I am working on FCC compounds (which have four atoms in a unit cell) > with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, > which will create 2168 k points in the Brillouin Zone. With this > number of K points, i get smooth Fermi surfaces.? > > After this, i created a supercell which is 8 times larger than the > initial one (which have 32 atoms). In this case, i used 10x10x10 k- > mesh(overall 1000 points) to get Fermi surface (which gave 516 k > points). But i am getting errors while generating Fermi surfaces. Please post some details of the errors that you get. Best regards, Tone --? J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia? (tel: +386-1-477-3523 // fax: +386-1-251-9385) From peramsreenivas at gmail.com Fri Nov 18 11:39:57 2016 From: peramsreenivas at gmail.com (Peram sreenivasa reddy) Date: Fri, 18 Nov 2016 16:09:57 +0530 Subject: [xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures In-Reply-To: <1479289777.2927.14.camel@ijs.si> References: <1479289777.2927.14.camel@ijs.si> Message-ID: Dear Sir, The error details are as below. "At line 125 of file wn_readbakgen.f (unit =8, file= '100.outputkgen') Fortran runtime error: Bad integer for item 1 in list input". Thanking you. On Wed, Nov 16, 2016 at 3:19 PM, Tone Kokalj wrote: > On Thu, 2016-11-10 at 19:59 +0530, Peram sreenivasa reddy wrote: > > > > Dear Wien2k and XCrySDen, > > > > I am working on FCC compounds (which have four atoms in a unit cell) > > with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, > > which will create 2168 k points in the Brillouin Zone. With this > > number of K points, i get smooth Fermi surfaces. > > > > After this, i created a supercell which is 8 times larger than the > > initial one (which have 32 atoms). In this case, i used 10x10x10 k- > > mesh(overall 1000 points) to get Fermi surface (which gave 516 k > > points). But i am getting errors while generating Fermi surfaces. > > > Please post some details of the errors that you get. > > Best regards, Tone > -- > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax: +386-1-251-9385) > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20161118/07351d5d/attachment.htm From martin at ruby.chemie.uni-freiburg.de Fri Nov 18 12:05:20 2016 From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker) Date: Fri, 18 Nov 2016 12:05:20 +0100 (CET) Subject: [xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures In-Reply-To: Message-ID: <20161118110520.276BB80193@ruby.chemie.uni-freiburg.de> Check your outputkgen file - this looks as if the kpoint sequence numbers in the first column are replaced by stars at some point (as the number of digits exceeds the field width programmed into the kgen program, meaning you would have to find and change the appropriate line in the wien code, or edit the outputkgen file so that it always has increasing numbers in the first column where it now shows stars). On the other hand IF it can be assumed that the kpoints will always be in a consecutive order and with no omissions, wn_readbakgen.f could just skip the first column and simply increment its "itk" value with each line read (?) > Dear Sir, > > The error details are as below. > > "At line 125 of file wn_readbakgen.f (unit =8, file= '100.outputkgen') > Fortran runtime error: Bad integer for item 1 in list input". > > Thanking you. > > > On Wed, Nov 16, 2016 at 3:19 PM, Tone Kokalj wrote: > > > On Thu, 2016-11-10 at 19:59 +0530, Peram sreenivasa reddy wrote: > > > > > > Dear Wien2k and XCrySDen, > > > > > > I am working on FCC compounds (which have four atoms in a unit cell) > > > with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, > > > which will create 2168 k points in the Brillouin Zone. With this > > > number of K points, i get smooth Fermi surfaces. > > > > > > After this, i created a supercell which is 8 times larger than the > > > initial one (which have 32 atoms). In this case, i used 10x10x10 k- > > > mesh(overall 1000 points) to get Fermi surface (which gave 516 k > > > points). But i am getting errors while generating Fermi surfaces. > > > > > > Please post some details of the errors that you get. > > > > Best regards, Tone > > -- > > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > > (tel: +386-1-477-3523 // fax: +386-1-251-9385) > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen at democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > > -- > *P.V.SREENIVASA REDDY* > > *Research ScholarDepartment of Physics * > *Indian Institute of Technology* > *Hyderabad* > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg