From xcrysden@democritos.it Wed Aug 3 16:48:27 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 03 Aug 2005 17:48:27 +0200 Subject: [xcrysden] Re: how to choose special points In-Reply-To: <20050728195902.18635.qmail@web60525.mail.yahoo.com> References: <20050728195902.18635.qmail@web60525.mail.yahoo.com> Message-ID: <1123084107.6781.28.camel@localhost.localdomain> On Thu, 2005-07-28 at 12:59 -0700, Sherif Yehia wrote: > Dear Tone > > > Thank you very much for your kind asistance > > could you please inform me how to choose the k-points > > manually in your XCrysden program. In the Brilluin-zone window you simply click on them with mouse (left-button). If you want a path going over, say 5 k-points, you select 5 kpoints. Click the OK button. Next window will appear, specify the total number of kpoints. Click OK. Next window will appear, save the klist file. That's all. I don't really understand your where is the problem? Regards, Tone From xcrysden@democritos.it Thu Aug 18 18:57:34 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) Subject: [xcrysden] Fermi Surface construction In-Reply-To: <1123932955.8110.20.camel@m00> Message-ID: <20050818175735.81610.qmail@web60321.mail.yahoo.com> --0-639496521-1124387854=:73436 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear PWSCF and XCrySDen users, Finally, I submit a script and auxialiary files to plot the Fermi Surface. I tested it on a single CPU PC with Intel Fortran 8.1, and on a parallel IBM/SP computer. You have to copy bands_FS.f and kvecs_FS.f files into ./pwtools directory. Makefile in /pwtools should be replaced by the Makefile provided. You can compile additional files typing "make tools" in your Espresso source directory (or go to /pwtools and just type "make"). Then copy Fermi_Surface.sh into your working directory and edit it according to your purpose. I would like also ask Paolo to submit it into /examples directory in order to be included to Espresso distribution. I can do it for myself but I have no account for CVS. Hopefully I will be able to integrate a script for bands structure calculations, soon. Bests, Eyvaz. ____________________________________________________ Start your day with Yahoo! - make it your home page http://www.yahoo.com/r/hs --0-639496521-1124387854=:73436 Content-Type: application/x-gzip; name="FS_final.tar.gz" Content-Transfer-Encoding: base64 Content-Description: 3503087434-FS_final.tar.gz Content-Disposition: attachment; filename="FS_final.tar.gz" H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf XBZ504C5ZMJDAkYiF+jRRHk0cTgQDBMn9nhAksgLpuSX03A9PGMBYNNgHiFJ HjDyls+pf2uSIWPk/v7eXDnhOnJZYPJwKogvQAwYLqaeH5nkV54QhwbE5feB z6lLvJhMQr4QPNyzceTFzETa9xwk4AANyTLk05AuIkKBUsg+JV4IjMechEkg 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I have made a scf calculation with wien 2k, after using the Xcrysden, I have chosen a plane to calculate the charge densities countour with lapw5. Finally I obtain the charge densities with rhoplot. I have no pb with that. My question is, is it possible to represent the obtained charge density from wien2k with Xcrysden ? If some one has done this before, please list all the steps. I have not find this in the userguide of Xcrysden. Sincerely yours, On Fri, 19 Aug 2005 07:36:26 +0200, xcrysden-request wrote > Send XCrySDen mailing list submissions to > xcrysden@democritos.it > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/xcrysden > or, via email, send a message with subject or body 'help' to > xcrysden-request@democritos.it > > You can reach the person managing the list at > xcrysden-admin@democritos.it > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of XCrySDen digest..." > > Today's Topics: > > 1. Fermi Surface construction (Eyvaz Isaev) > > --__--__-- > > Message: 1 > Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) > From: Eyvaz Isaev > To: pw_forum@pwscf.org, xcrysden@democritos.it > Subject: [xcrysden] Fermi Surface construction > Reply-To: xcrysden@democritos.it > > --0-639496521-1124387854=:73436 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > Content-Id: > Content-Disposition: inline > > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. > > You have to copy bands_FS.f and kvecs_FS.f files into > ./pwtools directory. Makefile in /pwtools should be > replaced by the Makefile provided. You can compile > additional files typing "make tools" in your Espresso > source directory (or go to /pwtools and just type > "make"). > > Then copy Fermi_Surface.sh into your working directory > and edit it according to your purpose. > > I would like also ask Paolo to submit it into > /examples > directory in order to be included to Espresso > distribution. I can do it for myself but I have no > account for CVS. > > Hopefully I will be able to integrate a script for > bands structure calculations, soon. > > Bests, > Eyvaz. > > > ____________________________________________________ > Start your day with Yahoo! - make it your home page > http://www.yahoo.com/r/hs > > --0-639496521-1124387854=:73436 > Content-Type: application/x-gzip; name="FS_final.tar.gz" > Content-Transfer-Encoding: base64 > Content-Description: 3503087434-FS_final.tar.gz > Content-Disposition: attachment; filename="FS_final.tar.gz" > > H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt > fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR > 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv > bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 > vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ > sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y > EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf > 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_______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > End of XCrySDen Digest -- Open WebMail Project (http://openwebmail.org) From xcrysden@democritos.it Mon Aug 22 08:56:57 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:56:57 +0200 Subject: [xcrysden] charge densities from Wien2k In-Reply-To: <20050819111926.M47470@ssl.univ-paris12.fr> References: <20050819053626.23708.50506.Mailman@democritos.sissa.it> <20050819111926.M47470@ssl.univ-paris12.fr> Message-ID: <1124697418.12292.2.camel@localhost.localdomain> On Fri, 2005-08-19 at 13:20 +0200, Souraya GOUMRI-SAID wrote: > Dear Xcrysden user, > > I have a question about the presentation of charge densities with Xcrysden. > > I have made a scf calculation with wien 2k, after using the Xcrysden, I have > chosen a plane to calculate the charge densities countour with lapw5. Finally > I obtain the charge densities with rhoplot. I have no pb with that. > > My question is, is it possible to represent the obtained charge density from > wien2k with Xcrysden ? A useful hint. Try: xcrysden --help This will print all command line options. For your particular case you can find: --wien_renderdensity reads "struct", "output5" and "rho" files and renders crystalline structure and precomputed charge density. This means all you need to do is: xcrysden --wien_renderdensity directory. Regards, Tone From xcrysden@democritos.it Mon Aug 22 08:58:53 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:58:53 +0200 Subject: [xcrysden] Fermi Surface construction In-Reply-To: <20050818175735.81610.qmail@web60321.mail.yahoo.com> References: <20050818175735.81610.qmail@web60321.mail.yahoo.com> Message-ID: <1124697533.12292.5.camel@localhost.localdomain> On Thu, 2005-08-18 at 10:57 -0700, Eyvaz Isaev wrote: > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. Dear Eyvaz, Thank you very much for your effort. I guess your work will be appreciated by the PWscf+xcrysden users. Regards, Tone From xcrysden@democritos.it Wed Aug 24 10:21:50 2005 From: xcrysden@democritos.it (xianghjun) Date: Wed, 24 Aug 2005 17:21:50 +0800 Subject: [xcrysden] A small bug in wn_readbakgen.f Message-ID: <430C3C2E.4010504@mail.ustc.edu.cn> Dear all, Today I want to calculate the fermi surface using wien2k, I encounter an error just before the fermi surface plotting. I find that in "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: BEGIN_BLOCK_BANDGRID3D band_energies BANDGRID_3D_BANDS 38 9 14 10 0.000000E+00 0.000000E+00 0.000000E+00 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 BAND: 1 ... It seems that "D+000" is the source of the error since by replacing 'D' with 'E', the error disappears. Finally I replace some codes in wn_readbakgen.f with the following codes: C xhj add here ! write(10,*) 0.0,0.0,0.0 !origin write(10,'(3f16.9)') 0.0,0.0,0.0 c ------------------------------- c VEC(i,j) = VEC(#vec,xyz) !!!!!! c ------------------------------- ! write(10,*) (recVec(1,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(1,j),j=1,3) ! write(10,*) (recVec(2,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(2,j),j=1,3) ! write(10,*) (recVec(3,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(3,j),j=1,3) C xhj add end here Now it works. I think this might be a bug related to the compiler (The binary version might work). I have compiled XCrySDen-1.4.1s using ifc 7.1 and gcc 3.3.5 in Debian Linux. Best regards, xianghjun ============================================================= H. J. Xiang Ph.D. Candidate, Hefei National Laboratory For Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China Tel.: 86-551-3606428 Fax.: 86-551-3602969 E-mail: xhongjun@mail.ustc.edu.cn ============================================================= From xcrysden@democritos.it Fri Aug 26 10:26:24 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 26 Aug 2005 11:26:24 +0200 Subject: [xcrysden] A small bug in wn_readbakgen.f In-Reply-To: <430C3C2E.4010504@mail.ustc.edu.cn> References: <430C3C2E.4010504@mail.ustc.edu.cn> Message-ID: <1125048384.11441.3.camel@localhost.localdomain> On Wed, 2005-08-24 at 17:21 +0800, xianghjun wrote: > Dear all, > Today I want to calculate the fermi surface using wien2k, I encounter > an error > just before the fermi surface plotting. I find that in > "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: > ... > ... > 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 > 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 > 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 > ... > > It seems that "D+000" is the source of the error since by replacing 'D' > with 'E', > the error disappears. > > Finally I replace some codes in wn_readbakgen.f with the following codes: > C xhj add here > ! write(10,*) 0.0,0.0,0.0 !origin > write(10,'(3f16.9)') 0.0,0.0,0.0 You are absolutely right, thank you. By writing with the free format its up to "compiler" how to write these real numbers, and the exponential form with "D", i.e. 1.234D+002, is not recognised by C-language, hence the error. I will adapt the code accordingly. Best regards, Tone From xcrysden@democritos.it Wed Aug 3 16:48:27 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 03 Aug 2005 17:48:27 +0200 Subject: [xcrysden] Re: how to choose special points In-Reply-To: <20050728195902.18635.qmail@web60525.mail.yahoo.com> References: <20050728195902.18635.qmail@web60525.mail.yahoo.com> Message-ID: <1123084107.6781.28.camel@localhost.localdomain> On Thu, 2005-07-28 at 12:59 -0700, Sherif Yehia wrote: > Dear Tone > > > Thank you very much for your kind asistance > > could you please inform me how to choose the k-points > > manually in your XCrysden program. In the Brilluin-zone window you simply click on them with mouse (left-button). If you want a path going over, say 5 k-points, you select 5 kpoints. Click the OK button. Next window will appear, specify the total number of kpoints. Click OK. Next window will appear, save the klist file. That's all. I don't really understand your where is the problem? Regards, Tone From xcrysden@democritos.it Thu Aug 18 18:57:34 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) Subject: [xcrysden] Fermi Surface construction In-Reply-To: <1123932955.8110.20.camel@m00> Message-ID: <20050818175735.81610.qmail@web60321.mail.yahoo.com> --0-639496521-1124387854=:73436 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear PWSCF and XCrySDen users, Finally, I submit a script and auxialiary files to plot the Fermi Surface. I tested it on a single CPU PC with Intel Fortran 8.1, and on a parallel IBM/SP computer. You have to copy bands_FS.f and kvecs_FS.f files into ./pwtools directory. Makefile in /pwtools should be replaced by the Makefile provided. You can compile additional files typing "make tools" in your Espresso source directory (or go to /pwtools and just type "make"). Then copy Fermi_Surface.sh into your working directory and edit it according to your purpose. I would like also ask Paolo to submit it into /examples directory in order to be included to Espresso distribution. I can do it for myself but I have no account for CVS. Hopefully I will be able to integrate a script for bands structure calculations, soon. Bests, Eyvaz. ____________________________________________________ Start your day with Yahoo! - make it your home page http://www.yahoo.com/r/hs --0-639496521-1124387854=:73436 Content-Type: application/x-gzip; name="FS_final.tar.gz" Content-Transfer-Encoding: base64 Content-Description: 3503087434-FS_final.tar.gz Content-Disposition: attachment; filename="FS_final.tar.gz" H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf XBZ504C5ZMJDAkYiF+jRRHk0cTgQDBMn9nhAksgLpuSX03A9PGMBYNNgHiFJ HjDyls+pf2uSIWPk/v7eXDnhOnJZYPJwKogvQAwYLqaeH5nkV54QhwbE5feB z6lLvJhMQr4QPNyzceTFzETa9xwk4AANyTLk05AuIkKBUsg+JV4IjMechEkg 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I have made a scf calculation with wien 2k, after using the Xcrysden, I have chosen a plane to calculate the charge densities countour with lapw5. Finally I obtain the charge densities with rhoplot. I have no pb with that. My question is, is it possible to represent the obtained charge density from wien2k with Xcrysden ? If some one has done this before, please list all the steps. I have not find this in the userguide of Xcrysden. Sincerely yours, On Fri, 19 Aug 2005 07:36:26 +0200, xcrysden-request wrote > Send XCrySDen mailing list submissions to > xcrysden@democritos.it > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/xcrysden > or, via email, send a message with subject or body 'help' to > xcrysden-request@democritos.it > > You can reach the person managing the list at > xcrysden-admin@democritos.it > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of XCrySDen digest..." > > Today's Topics: > > 1. Fermi Surface construction (Eyvaz Isaev) > > --__--__-- > > Message: 1 > Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) > From: Eyvaz Isaev > To: pw_forum@pwscf.org, xcrysden@democritos.it > Subject: [xcrysden] Fermi Surface construction > Reply-To: xcrysden@democritos.it > > --0-639496521-1124387854=:73436 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > Content-Id: > Content-Disposition: inline > > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. > > You have to copy bands_FS.f and kvecs_FS.f files into > ./pwtools directory. Makefile in /pwtools should be > replaced by the Makefile provided. You can compile > additional files typing "make tools" in your Espresso > source directory (or go to /pwtools and just type > "make"). > > Then copy Fermi_Surface.sh into your working directory > and edit it according to your purpose. > > I would like also ask Paolo to submit it into > /examples > directory in order to be included to Espresso > distribution. I can do it for myself but I have no > account for CVS. > > Hopefully I will be able to integrate a script for > bands structure calculations, soon. > > Bests, > Eyvaz. > > > ____________________________________________________ > Start your day with Yahoo! - make it your home page > http://www.yahoo.com/r/hs > > --0-639496521-1124387854=:73436 > Content-Type: application/x-gzip; name="FS_final.tar.gz" > Content-Transfer-Encoding: base64 > Content-Description: 3503087434-FS_final.tar.gz > Content-Disposition: attachment; filename="FS_final.tar.gz" > > H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt > fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR > 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv > bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 > vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ > sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y > EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf > 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_______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > End of XCrySDen Digest -- Open WebMail Project (http://openwebmail.org) From xcrysden@democritos.it Mon Aug 22 08:56:57 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:56:57 +0200 Subject: [xcrysden] charge densities from Wien2k In-Reply-To: <20050819111926.M47470@ssl.univ-paris12.fr> References: <20050819053626.23708.50506.Mailman@democritos.sissa.it> <20050819111926.M47470@ssl.univ-paris12.fr> Message-ID: <1124697418.12292.2.camel@localhost.localdomain> On Fri, 2005-08-19 at 13:20 +0200, Souraya GOUMRI-SAID wrote: > Dear Xcrysden user, > > I have a question about the presentation of charge densities with Xcrysden. > > I have made a scf calculation with wien 2k, after using the Xcrysden, I have > chosen a plane to calculate the charge densities countour with lapw5. Finally > I obtain the charge densities with rhoplot. I have no pb with that. > > My question is, is it possible to represent the obtained charge density from > wien2k with Xcrysden ? A useful hint. Try: xcrysden --help This will print all command line options. For your particular case you can find: --wien_renderdensity reads "struct", "output5" and "rho" files and renders crystalline structure and precomputed charge density. This means all you need to do is: xcrysden --wien_renderdensity directory. Regards, Tone From xcrysden@democritos.it Mon Aug 22 08:58:53 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:58:53 +0200 Subject: [xcrysden] Fermi Surface construction In-Reply-To: <20050818175735.81610.qmail@web60321.mail.yahoo.com> References: <20050818175735.81610.qmail@web60321.mail.yahoo.com> Message-ID: <1124697533.12292.5.camel@localhost.localdomain> On Thu, 2005-08-18 at 10:57 -0700, Eyvaz Isaev wrote: > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. Dear Eyvaz, Thank you very much for your effort. I guess your work will be appreciated by the PWscf+xcrysden users. Regards, Tone From xcrysden@democritos.it Wed Aug 24 10:21:50 2005 From: xcrysden@democritos.it (xianghjun) Date: Wed, 24 Aug 2005 17:21:50 +0800 Subject: [xcrysden] A small bug in wn_readbakgen.f Message-ID: <430C3C2E.4010504@mail.ustc.edu.cn> Dear all, Today I want to calculate the fermi surface using wien2k, I encounter an error just before the fermi surface plotting. I find that in "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: BEGIN_BLOCK_BANDGRID3D band_energies BANDGRID_3D_BANDS 38 9 14 10 0.000000E+00 0.000000E+00 0.000000E+00 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 BAND: 1 ... It seems that "D+000" is the source of the error since by replacing 'D' with 'E', the error disappears. Finally I replace some codes in wn_readbakgen.f with the following codes: C xhj add here ! write(10,*) 0.0,0.0,0.0 !origin write(10,'(3f16.9)') 0.0,0.0,0.0 c ------------------------------- c VEC(i,j) = VEC(#vec,xyz) !!!!!! c ------------------------------- ! write(10,*) (recVec(1,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(1,j),j=1,3) ! write(10,*) (recVec(2,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(2,j),j=1,3) ! write(10,*) (recVec(3,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(3,j),j=1,3) C xhj add end here Now it works. I think this might be a bug related to the compiler (The binary version might work). I have compiled XCrySDen-1.4.1s using ifc 7.1 and gcc 3.3.5 in Debian Linux. Best regards, xianghjun ============================================================= H. J. Xiang Ph.D. Candidate, Hefei National Laboratory For Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China Tel.: 86-551-3606428 Fax.: 86-551-3602969 E-mail: xhongjun@mail.ustc.edu.cn ============================================================= From xcrysden@democritos.it Fri Aug 26 10:26:24 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 26 Aug 2005 11:26:24 +0200 Subject: [xcrysden] A small bug in wn_readbakgen.f In-Reply-To: <430C3C2E.4010504@mail.ustc.edu.cn> References: <430C3C2E.4010504@mail.ustc.edu.cn> Message-ID: <1125048384.11441.3.camel@localhost.localdomain> On Wed, 2005-08-24 at 17:21 +0800, xianghjun wrote: > Dear all, > Today I want to calculate the fermi surface using wien2k, I encounter > an error > just before the fermi surface plotting. I find that in > "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: > ... > ... > 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 > 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 > 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 > ... > > It seems that "D+000" is the source of the error since by replacing 'D' > with 'E', > the error disappears. > > Finally I replace some codes in wn_readbakgen.f with the following codes: > C xhj add here > ! write(10,*) 0.0,0.0,0.0 !origin > write(10,'(3f16.9)') 0.0,0.0,0.0 You are absolutely right, thank you. By writing with the free format its up to "compiler" how to write these real numbers, and the exponential form with "D", i.e. 1.234D+002, is not recognised by C-language, hence the error. I will adapt the code accordingly. Best regards, Tone From xcrysden@democritos.it Wed Aug 3 16:48:27 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 03 Aug 2005 17:48:27 +0200 Subject: [xcrysden] Re: how to choose special points In-Reply-To: <20050728195902.18635.qmail@web60525.mail.yahoo.com> References: <20050728195902.18635.qmail@web60525.mail.yahoo.com> Message-ID: <1123084107.6781.28.camel@localhost.localdomain> On Thu, 2005-07-28 at 12:59 -0700, Sherif Yehia wrote: > Dear Tone > > > Thank you very much for your kind asistance > > could you please inform me how to choose the k-points > > manually in your XCrysden program. In the Brilluin-zone window you simply click on them with mouse (left-button). If you want a path going over, say 5 k-points, you select 5 kpoints. Click the OK button. Next window will appear, specify the total number of kpoints. Click OK. Next window will appear, save the klist file. That's all. I don't really understand your where is the problem? Regards, Tone From xcrysden@democritos.it Thu Aug 18 18:57:34 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) Subject: [xcrysden] Fermi Surface construction In-Reply-To: <1123932955.8110.20.camel@m00> Message-ID: <20050818175735.81610.qmail@web60321.mail.yahoo.com> --0-639496521-1124387854=:73436 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear PWSCF and XCrySDen users, Finally, I submit a script and auxialiary files to plot the Fermi Surface. I tested it on a single CPU PC with Intel Fortran 8.1, and on a parallel IBM/SP computer. You have to copy bands_FS.f and kvecs_FS.f files into ./pwtools directory. Makefile in /pwtools should be replaced by the Makefile provided. You can compile additional files typing "make tools" in your Espresso source directory (or go to /pwtools and just type "make"). Then copy Fermi_Surface.sh into your working directory and edit it according to your purpose. I would like also ask Paolo to submit it into /examples directory in order to be included to Espresso distribution. I can do it for myself but I have no account for CVS. Hopefully I will be able to integrate a script for bands structure calculations, soon. Bests, Eyvaz. ____________________________________________________ Start your day with Yahoo! - make it your home page http://www.yahoo.com/r/hs --0-639496521-1124387854=:73436 Content-Type: application/x-gzip; name="FS_final.tar.gz" Content-Transfer-Encoding: base64 Content-Description: 3503087434-FS_final.tar.gz Content-Disposition: attachment; filename="FS_final.tar.gz" H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf XBZ504C5ZMJDAkYiF+jRRHk0cTgQDBMn9nhAksgLpuSX03A9PGMBYNNgHiFJ HjDyls+pf2uSIWPk/v7eXDnhOnJZYPJwKogvQAwYLqaeH5nkV54QhwbE5feB z6lLvJhMQr4QPNyzceTFzETa9xwk4AANyTLk05AuIkKBUsg+JV4IjMechEkg 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I have made a scf calculation with wien 2k, after using the Xcrysden, I have chosen a plane to calculate the charge densities countour with lapw5. Finally I obtain the charge densities with rhoplot. I have no pb with that. My question is, is it possible to represent the obtained charge density from wien2k with Xcrysden ? If some one has done this before, please list all the steps. I have not find this in the userguide of Xcrysden. Sincerely yours, On Fri, 19 Aug 2005 07:36:26 +0200, xcrysden-request wrote > Send XCrySDen mailing list submissions to > xcrysden@democritos.it > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/xcrysden > or, via email, send a message with subject or body 'help' to > xcrysden-request@democritos.it > > You can reach the person managing the list at > xcrysden-admin@democritos.it > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of XCrySDen digest..." > > Today's Topics: > > 1. Fermi Surface construction (Eyvaz Isaev) > > --__--__-- > > Message: 1 > Date: Thu, 18 Aug 2005 10:57:34 -0700 (PDT) > From: Eyvaz Isaev > To: pw_forum@pwscf.org, xcrysden@democritos.it > Subject: [xcrysden] Fermi Surface construction > Reply-To: xcrysden@democritos.it > > --0-639496521-1124387854=:73436 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > Content-Id: > Content-Disposition: inline > > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. > > You have to copy bands_FS.f and kvecs_FS.f files into > ./pwtools directory. Makefile in /pwtools should be > replaced by the Makefile provided. You can compile > additional files typing "make tools" in your Espresso > source directory (or go to /pwtools and just type > "make"). > > Then copy Fermi_Surface.sh into your working directory > and edit it according to your purpose. > > I would like also ask Paolo to submit it into > /examples > directory in order to be included to Espresso > distribution. I can do it for myself but I have no > account for CVS. > > Hopefully I will be able to integrate a script for > bands structure calculations, soon. > > Bests, > Eyvaz. > > > ____________________________________________________ > Start your day with Yahoo! - make it your home page > http://www.yahoo.com/r/hs > > --0-639496521-1124387854=:73436 > Content-Type: application/x-gzip; name="FS_final.tar.gz" > Content-Transfer-Encoding: base64 > Content-Description: 3503087434-FS_final.tar.gz > Content-Disposition: attachment; filename="FS_final.tar.gz" > > H4sICGfEBEMAA0ZTX2ZpbmFsLnRhcgDtO2t74jaz+xX/CoXN8wIpODaQpOEt > fZrNpYfubpJnyZ625/R9qLAFOBiL9SWBnMtvPzOSbMuGpOme3fZLvBuMR6PR > 3DQzksUFCxfeaJiEE+owM5q9+gqXZVvWkWW9siyrc3Ro493uWId4F18Pjtqv > bKtj2XbnsH3UBfzO4aH1ilhfg5nylUQxDQl55UWU3T2BF88YX87W0V/B0194 > vd7ZH3vB/phGM+M1OeXLdehNZzG5/nl4etEk5+s7+kAGqJsmaVtWtwUfB4DJ > sGEklPbDms44Nx2+aBJmStDCi7zIDBPAvAHFhSz2HOqTa1Cg50TkjC1pGC9Y > EAPCex45/J4MYxozMgii2IsT+MYnAGLMJzRwyYnv83VkvBb0vIhETugtYwLf > 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_______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > End of XCrySDen Digest -- Open WebMail Project (http://openwebmail.org) From xcrysden@democritos.it Mon Aug 22 08:56:57 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:56:57 +0200 Subject: [xcrysden] charge densities from Wien2k In-Reply-To: <20050819111926.M47470@ssl.univ-paris12.fr> References: <20050819053626.23708.50506.Mailman@democritos.sissa.it> <20050819111926.M47470@ssl.univ-paris12.fr> Message-ID: <1124697418.12292.2.camel@localhost.localdomain> On Fri, 2005-08-19 at 13:20 +0200, Souraya GOUMRI-SAID wrote: > Dear Xcrysden user, > > I have a question about the presentation of charge densities with Xcrysden. > > I have made a scf calculation with wien 2k, after using the Xcrysden, I have > chosen a plane to calculate the charge densities countour with lapw5. Finally > I obtain the charge densities with rhoplot. I have no pb with that. > > My question is, is it possible to represent the obtained charge density from > wien2k with Xcrysden ? A useful hint. Try: xcrysden --help This will print all command line options. For your particular case you can find: --wien_renderdensity reads "struct", "output5" and "rho" files and renders crystalline structure and precomputed charge density. This means all you need to do is: xcrysden --wien_renderdensity directory. Regards, Tone From xcrysden@democritos.it Mon Aug 22 08:58:53 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 22 Aug 2005 09:58:53 +0200 Subject: [xcrysden] Fermi Surface construction In-Reply-To: <20050818175735.81610.qmail@web60321.mail.yahoo.com> References: <20050818175735.81610.qmail@web60321.mail.yahoo.com> Message-ID: <1124697533.12292.5.camel@localhost.localdomain> On Thu, 2005-08-18 at 10:57 -0700, Eyvaz Isaev wrote: > Dear PWSCF and XCrySDen users, > > Finally, I submit a script and auxialiary files to > plot the Fermi Surface. I tested it on a single CPU PC > with Intel Fortran 8.1, and on a parallel IBM/SP > computer. Dear Eyvaz, Thank you very much for your effort. I guess your work will be appreciated by the PWscf+xcrysden users. Regards, Tone From xcrysden@democritos.it Wed Aug 24 10:21:50 2005 From: xcrysden@democritos.it (xianghjun) Date: Wed, 24 Aug 2005 17:21:50 +0800 Subject: [xcrysden] A small bug in wn_readbakgen.f Message-ID: <430C3C2E.4010504@mail.ustc.edu.cn> Dear all, Today I want to calculate the fermi surface using wien2k, I encounter an error just before the fermi surface plotting. I find that in "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: BEGIN_BLOCK_BANDGRID3D band_energies BANDGRID_3D_BANDS 38 9 14 10 0.000000E+00 0.000000E+00 0.000000E+00 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 BAND: 1 ... It seems that "D+000" is the source of the error since by replacing 'D' with 'E', the error disappears. Finally I replace some codes in wn_readbakgen.f with the following codes: C xhj add here ! write(10,*) 0.0,0.0,0.0 !origin write(10,'(3f16.9)') 0.0,0.0,0.0 c ------------------------------- c VEC(i,j) = VEC(#vec,xyz) !!!!!! c ------------------------------- ! write(10,*) (recVec(1,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(1,j),j=1,3) ! write(10,*) (recVec(2,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(2,j),j=1,3) ! write(10,*) (recVec(3,j),j=1,3) !reciprocal vectors write(10,'(3f16.9)') (recVec(3,j),j=1,3) C xhj add end here Now it works. I think this might be a bug related to the compiler (The binary version might work). I have compiled XCrySDen-1.4.1s using ifc 7.1 and gcc 3.3.5 in Debian Linux. Best regards, xianghjun ============================================================= H. J. Xiang Ph.D. Candidate, Hefei National Laboratory For Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China Tel.: 86-551-3606428 Fax.: 86-551-3602969 E-mail: xhongjun@mail.ustc.edu.cn ============================================================= From xcrysden@democritos.it Fri Aug 26 10:26:24 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 26 Aug 2005 11:26:24 +0200 Subject: [xcrysden] A small bug in wn_readbakgen.f In-Reply-To: <430C3C2E.4010504@mail.ustc.edu.cn> References: <430C3C2E.4010504@mail.ustc.edu.cn> Message-ID: <1125048384.11441.3.camel@localhost.localdomain> On Wed, 2005-08-24 at 17:21 +0800, xianghjun wrote: > Dear all, > Today I want to calculate the fermi surface using wien2k, I encounter > an error > just before the fermi surface plotting. I find that in > "~/xcrys_tmp/xc_13519/FS/FS.outputfs", it reads: > ... > ... > 0.113965000000000 0.00000000000000D+000 0.00000000000000D+000 > 0.00000000000000D+000 0.185889000000000 0.00000000000000D+000 > 0.00000000000000D+000 0.00000000000000D+000 0.130882000000000 > ... > > It seems that "D+000" is the source of the error since by replacing 'D' > with 'E', > the error disappears. > > Finally I replace some codes in wn_readbakgen.f with the following codes: > C xhj add here > ! write(10,*) 0.0,0.0,0.0 !origin > write(10,'(3f16.9)') 0.0,0.0,0.0 You are absolutely right, thank you. By writing with the free format its up to "compiler" how to write these real numbers, and the exponential form with "D", i.e. 1.234D+002, is not recognised by C-language, hence the error. I will adapt the code accordingly. Best regards, Tone