From bpmamula at vinca.rs Tue May 14 11:56:32 2019 From: bpmamula at vinca.rs (Bojana Paskas Mamula) Date: Tue, 14 May 2019 11:56:32 +0200 Subject: [xcrysden] Question regarding Crystal17 Message-ID: Dear Mr/Mrs, since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or properties files, I am wondering why isn't that working for CRYSTAL17? Best regards Bojana -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190514/ca331c28/attachment.htm From matic.poberznik at gmail.com Tue May 14 15:52:17 2019 From: matic.poberznik at gmail.com (Matic) Date: Tue, 14 May 2019 15:52:17 +0200 Subject: [xcrysden] Question regarding Crystal17 In-Reply-To: References: Message-ID: Dear Bojana, > > since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or > properties files, I am wondering why isn't that working for CRYSTAL17? > without more info regarding the error it is difficult to say and I have very little experience working with the CRYSTAL package, however note that for xcrysden to work with CRYSTAL you need to add a few lines to the ~/.xcrysden/custom-definitions file, for how to do this please follow the link below: http://www.xcrysden.org/doc/custom.html Best regards, Matic -- Matic Poberznik J. Stefan Institute, Jamova 39, Ljubljana, Slovenia From U.Wedig at fkf.mpg.de Thu May 16 09:12:56 2019 From: U.Wedig at fkf.mpg.de (Ulrich Wedig) Date: Thu, 16 May 2019 09:12:56 +0200 Subject: [xcrysden] Question regarding Crystal17 In-Reply-To: References: Message-ID: <648e55dc-4b8e-1e1b-989a-0388d9f92e44@fkf.mpg.de> Dear Bojana, I had the same problem, XCrySDen (V1.5.60) didn't run with CRYSTAL17. However, I now use a workaround. I have to admit, that I'm not an XCrySDen expert, and I cannot garantee, that the workaround may not cause any other problem. At least for me it works $XCRYSDEN_TOPDIR/Tcl/check_package.tcl checks the CRYSTAL version and sets the variable c95_version. This works up to CRYSTAL14. CRYSTAL17 is not recognized. As workaround I added the following lines in check_package.tcl: 118a119,122 >?????????????????????? "*??? CRYSTAL17??? *" { >?????????????????????????? set system(c95_version) "14" >?????????????????????????? break >?????????????????????? } With this change, XCrySDen recognizes CRYSTAL17, however, it behaves like using CRYSTAL14 as c95_version is set to "14". To make a correct adaption, c95_version should be set to "17", but then you have to modify? a lot of other scripts accordingly. I have not the overview over all the dependencies in XCrySDen to do this. So for me this workaround is o.k. Best regards, Ulrich On 5/14/19 11:56 AM, Bojana Paskas Mamula wrote: > Dear Mr/Mrs, > > since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or > properties files, I am wondering why isn't that working for CRYSTAL17?? > > Best regards? > Bojana? > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- ----------------------------------------------------------------- Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190516/701b1610/attachment.htm From bpmamula at vinca.rs Thu May 16 12:25:14 2019 From: bpmamula at vinca.rs (Bojana Paskas Mamula) Date: Thu, 16 May 2019 12:25:14 +0200 Subject: [xcrysden] Question regarding Crystal17 In-Reply-To: <648e55dc-4b8e-1e1b-989a-0388d9f92e44@fkf.mpg.de> References: <648e55dc-4b8e-1e1b-989a-0388d9f92e44@fkf.mpg.de> Message-ID: Dear Matic and Ulrich, thank you for your answers. Since I have older version of Xcrysden, I have to install the last one first and then try to apply your suggestions. I will let you know if it worked. Thanks once again Bojana On Thu, May 16, 2019 at 9:12 AM Ulrich Wedig wrote: > Dear Bojana, > > I had the same problem, XCrySDen (V1.5.60) didn't run with CRYSTAL17. > However, I now use a workaround. > > I have to admit, that I'm not an XCrySDen expert, and I cannot garantee, > that the workaround may not cause any other problem. At least for me it > works > > $XCRYSDEN_TOPDIR/Tcl/check_package.tcl checks the CRYSTAL version and sets > the variable c95_version. This works up to CRYSTAL14. CRYSTAL17 is not > recognized. As workaround I added the following lines in check_package.tcl: > > 118a119,122 > > "* CRYSTAL17 *" { > > set system(c95_version) "14" > > break > > } > > With this change, XCrySDen recognizes CRYSTAL17, however, it behaves like > using CRYSTAL14 as c95_version is set to "14". > > To make a correct adaption, c95_version should be set to "17", but then > you have to modify a lot of other scripts accordingly. I have not the > overview over all the dependencies in XCrySDen to do this. > > So for me this workaround is o.k. > > Best regards, > > Ulrich > On 5/14/19 11:56 AM, Bojana Paskas Mamula wrote: > > Dear Mr/Mrs, > > since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or > properties files, I am wondering why isn't that working for CRYSTAL17? > > Best regards > Bojana > > _______________________________________________ > XCrySDen mailing listXCrySDen at democritos.ithttp://www.democritos.it/mailman/listinfo/xcrysden > > -- > ----------------------------------------------------------------- > Dr. Ulrich Wedig Tel. 0711/6891535 > Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 > Heisenbergstr. 1 > 70569 Stuttgart U.Wedig at fkf.mpg.de > ----------------------------------------------------------------- > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190516/97686e50/attachment.htm From hudwahab at gmail.com Wed May 22 18:44:24 2019 From: hudwahab at gmail.com (Hud Wahab) Date: Wed, 22 May 2019 10:44:24 -0600 Subject: [xcrysden] K-path output Message-ID: Hello I am trying to run bandstructure experiment and need to extract the k-path for bands.x. I opened the output of nscf.out in xcrysden ( see attached ). Chose the k-path, input 300 number of points along the k-path, and saved the file as xcrysden k-path file .kpf. However, the output does not show 300 k-points (see attached). How do I get that output? please advise Cheers, Hud University of Wyoming 1000 E University Ave Laramie, WY 82072 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190522/3399489b/attachment-0001.htm -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: test.kpf Url: http://www.democritos.it/pipermail/xcrysden/attachments/20190522/3399489b/attachment-0001.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nscf.out Url: http://www.democritos.it/pipermail/xcrysden/attachments/20190522/3399489b/attachment-0001.asc From gsabo at crimson.ua.edu Thu May 23 12:11:59 2019 From: gsabo at crimson.ua.edu (Gavin Abo) Date: Thu, 23 May 2019 04:11:59 -0600 Subject: [xcrysden] K-path output In-Reply-To: References: Message-ID: <0a461961-9e2a-855e-c493-057f72772416@crimson.ua.edu> The .kpf gives XCrySDen's general information format: http://www.xcrysden.org/doc/kpath.html Do you need .pwscf? In XCrySDen 1.5.60: 1. Clicked File -> Open PWscf... -> Open PWscf Output File 2. Selected the nscf.out that you attached, then clicked OK 3. Selected "do not reduce dimensionality", then clicked OK 4. Clicked Continue 5. Clicked Tools -> k-path Selection 6. Clicked Close 7. Selected k-path points, then clicked OK 8. For "Total number of k-points along the path", put 300 9. Clicked OK 10. For "File name", used: test.pwscf 11. Clicked Save, then clicked Close 12. It gave the attached test.pwscf with 299 k-points On 5/22/2019 10:44 AM, Hud Wahab wrote: > Hello > > I am trying to run bandstructure experiment and need to extract the > k-path for bands.x. > > I opened the output of nscf.out in xcrysden ( see attached ). Chose > the k-path, input 300 number of points along the k-path, and saved the > file as xcrysden k-path file .kpf. However, the output does not show > 300 k-points (see attached). > > How do I get that output? please advise > > Cheers, > > Hud > > University of Wyoming > 1000 E University Ave > Laramie, WY 82072 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190523/adbc76a5/attachment-0001.htm -------------- next part -------------- K_POINTS crystal 299 0.0000000000 0.0000000000 0.0000000000 1.0 0.0045871560 0.0000000000 0.0000000000 1.0 0.0091743119 0.0000000000 0.0000000000 1.0 0.0137614679 0.0000000000 0.0000000000 1.0 0.0183486239 0.0000000000 0.0000000000 1.0 0.0229357798 0.0000000000 0.0000000000 1.0 0.0275229358 0.0000000000 0.0000000000 1.0 0.0321100917 0.0000000000 0.0000000000 1.0 0.0366972477 0.0000000000 0.0000000000 1.0 0.0412844037 0.0000000000 0.0000000000 1.0 0.0458715596 0.0000000000 0.0000000000 1.0 0.0504587156 0.0000000000 0.0000000000 1.0 0.0550458716 0.0000000000 0.0000000000 1.0 0.0596330275 0.0000000000 0.0000000000 1.0 0.0642201835 0.0000000000 0.0000000000 1.0 0.0688073394 0.0000000000 0.0000000000 1.0 0.0733944954 0.0000000000 0.0000000000 1.0 0.0779816514 0.0000000000 0.0000000000 1.0 0.0825688073 0.0000000000 0.0000000000 1.0 0.0871559633 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0.1904742857 0.0000000000 1.0 0.1878288095 0.1878288095 0.0000000000 1.0 0.1851833333 0.1851833333 0.0000000000 1.0 0.1825378571 0.1825378571 0.0000000000 1.0 0.1798923810 0.1798923810 0.0000000000 1.0 0.1772469048 0.1772469048 0.0000000000 1.0 0.1746014286 0.1746014286 0.0000000000 1.0 0.1719559524 0.1719559524 0.0000000000 1.0 0.1693104762 0.1693104762 0.0000000000 1.0 0.1666650000 0.1666650000 0.0000000000 1.0 0.1640195238 0.1640195238 0.0000000000 1.0 0.1613740476 0.1613740476 0.0000000000 1.0 0.1587285714 0.1587285714 0.0000000000 1.0 0.1560830952 0.1560830952 0.0000000000 1.0 0.1534376190 0.1534376190 0.0000000000 1.0 0.1507921429 0.1507921429 0.0000000000 1.0 0.1481466667 0.1481466667 0.0000000000 1.0 0.1455011905 0.1455011905 0.0000000000 1.0 0.1428557143 0.1428557143 0.0000000000 1.0 0.1402102381 0.1402102381 0.0000000000 1.0 0.1375647619 0.1375647619 0.0000000000 1.0 0.1349192857 0.1349192857 0.0000000000 1.0 0.1322738095 0.1322738095 0.0000000000 1.0 0.1296283333 0.1296283333 0.0000000000 1.0 0.1269828571 0.1269828571 0.0000000000 1.0 0.1243373810 0.1243373810 0.0000000000 1.0 0.1216919048 0.1216919048 0.0000000000 1.0 0.1190464286 0.1190464286 0.0000000000 1.0 0.1164009524 0.1164009524 0.0000000000 1.0 0.1137554762 0.1137554762 0.0000000000 1.0 0.1111100000 0.1111100000 0.0000000000 1.0 0.1084645238 0.1084645238 0.0000000000 1.0 0.1058190476 0.1058190476 0.0000000000 1.0 0.1031735714 0.1031735714 0.0000000000 1.0 0.1005280952 0.1005280952 0.0000000000 1.0 0.0978826190 0.0978826190 0.0000000000 1.0 0.0952371429 0.0952371429 0.0000000000 1.0 0.0925916667 0.0925916667 0.0000000000 1.0 0.0899461905 0.0899461905 0.0000000000 1.0 0.0873007143 0.0873007143 0.0000000000 1.0 0.0846552381 0.0846552381 0.0000000000 1.0 0.0820097619 0.0820097619 0.0000000000 1.0 0.0793642857 0.0793642857 0.0000000000 1.0 0.0767188095 0.0767188095 0.0000000000 1.0 0.0740733333 0.0740733333 0.0000000000 1.0 0.0714278571 0.0714278571 0.0000000000 1.0 0.0687823810 0.0687823810 0.0000000000 1.0 0.0661369048 0.0661369048 0.0000000000 1.0 0.0634914286 0.0634914286 0.0000000000 1.0 0.0608459524 0.0608459524 0.0000000000 1.0 0.0582004762 0.0582004762 0.0000000000 1.0 0.0555550000 0.0555550000 0.0000000000 1.0 0.0529095238 0.0529095238 0.0000000000 1.0 0.0502640476 0.0502640476 0.0000000000 1.0 0.0476185714 0.0476185714 0.0000000000 1.0 0.0449730952 0.0449730952 0.0000000000 1.0 0.0423276190 0.0423276190 0.0000000000 1.0 0.0396821429 0.0396821429 0.0000000000 1.0 0.0370366667 0.0370366667 0.0000000000 1.0 0.0343911905 0.0343911905 0.0000000000 1.0 0.0317457143 0.0317457143 0.0000000000 1.0 0.0291002381 0.0291002381 0.0000000000 1.0 0.0264547619 0.0264547619 0.0000000000 1.0 0.0238092857 0.0238092857 0.0000000000 1.0 0.0211638095 0.0211638095 0.0000000000 1.0 0.0185183333 0.0185183333 0.0000000000 1.0 0.0158728571 0.0158728571 0.0000000000 1.0 0.0132273810 0.0132273810 0.0000000000 1.0 0.0105819048 0.0105819048 0.0000000000 1.0 0.0079364286 0.0079364286 0.0000000000 1.0 0.0052909524 0.0052909524 0.0000000000 1.0 0.0026454762 0.0026454762 0.0000000000 1.0 0.0000000000 0.0000000000 0.0000000000 1.0 From hudwahab at gmail.com Thu May 23 17:21:26 2019 From: hudwahab at gmail.com (Hud Wahab) Date: Thu, 23 May 2019 09:21:26 -0600 Subject: [xcrysden] K-path output In-Reply-To: <0a461961-9e2a-855e-c493-057f72772416@crimson.ua.edu> References: <0a461961-9e2a-855e-c493-057f72772416@crimson.ua.edu> Message-ID: <5d67f704-a7ed-40bb-b333-ae38c74608c4@getmailbird.com> Argh. I thought I did try both kpf and pwscf. Ok, that works thanks! Hud On 5/23/2019 4:12:06 AM, Gavin Abo wrote: The .kpf gives XCrySDen's general information format: http://www.xcrysden.org/doc/kpath.html [http://www.xcrysden.org/doc/kpath.html] Do you need .pwscf? In XCrySDen 1.5.60: 1. Clicked File -> Open PWscf... -> Open PWscf Output File 2. Selected the nscf.out that you attached, then clicked OK 3. Selected "do not reduce dimensionality", then clicked OK 4. Clicked Continue 5. Clicked Tools -> k-path Selection 6. Clicked Close 7. Selected k-path points, then clicked OK 8. For "Total number of k-points along the path", put 300 9. Clicked OK 10. For "File name", used: test.pwscf 11. Clicked Save, then clicked Close 12. It gave the attached test.pwscf with 299 k-points On 5/22/2019 10:44 AM, Hud Wahab wrote: Hello I am trying to run bandstructure experiment and need to extract the k-path for bands.x. I opened the output of nscf.out in xcrysden ( see attached ). Chose the k-path, input 300 number of points along the k-path, and saved the file as xcrysden k-path file .kpf. However, the output does not show 300 k-points (see attached). How do I get that output? please advise Cheers, Hud University of Wyoming 1000 E University Ave Laramie, WY 82072 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190523/aad04e71/attachment.htm