From tone.kokalj at ijs.si Mon Nov 2 14:51:46 2015 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 02 Nov 2015 14:51:46 +0100 Subject: [xcrysden] EWinS 2016 - EUSpec Winter School on core level spectroscopies Message-ID: <1446472306.31962.14.camel@ijs.si> -------------------------------------------------------------- EWinS 2016 - EUSpec Winter School on core level spectroscopies -------------------------------------------------------------- Date: 1 ? 11 February 2016. Venue: Ajdov??ina, Slovenia The COST action EUSpec (http://www.euspec.eu/) is proud to announce its first two-week winter school on core level spectroscopies to be held at the Applied Physics Faculty of the University of Nova Gorica. SCHOOL MOTIVATION The aim of the school is to introduce theoreticians as well as experimentalists to foundations of modern approaches for studying core level spectroscopies from first-principles modeling to the most advanced experimental spectroscopy techniques. The school will bring together experts and early career investigators working on advanced materials science, with a common interest in high level and up-to-date sophisticated spectroscopy experiments and modeling tools. The school will be an extraordinary opportunity for students and young researchers to be introduced to core level spectroscopies and to discuss with worldwide recognized scientists in a friendly environment. Regular lectures and talks will be followed by hands-on courses on the following three codes: ORCA (quantum chemistry), WIEN2k (full-potential all-electron), and Quantum ESPRESSO (pseudo-potential). * * * * Registration & Info: http://ewins2016.ijs.si/ School contact email: ewins2016 at ijs.si Regular registration deadline: 15 December, 2015 Regular registration fee: 50 EUR PARTICIPATION AND FINANCIAL SUPPORT There is no restrictions for participants with respect to age and/or title, but the school is limited to a maximum of 40 participants. Limited COST fundings are available to support travel and accommodation for participants from the COST countries or the Near Neighbour Country approved institution. PhD students, postdocs, and researchers are eligible for refunding. INVITED PLENARY SPEAKERS Maria N. Piancastelli (Uppsala University) Lucia Reining (Ecole Polytechnique) Frank de Groot (Utrecht University) Stefano Baroni (SISSA) Claudio Masciovecchio (Elettra Sincrotrone) C?cile H?bert (EPFL) Dimitrios Manganas (MPI f?r Chemische Energiekonversion) Local Organizers Layla Martin-Samos (University of Nova Gorica), Anton Kokalj (Jo?ef Stefan Institute), Barbara Ressel (University of Nova Gorica) International Committee Hubert Ebert (University of Munich), Didier S?billeau (University of Rennes 1), Am?lie Juhin (University P. et M. Curie-CNRS), Frank de Groot (Utrecht University), Maddalena Pedio (CNR-IOM), Jarmila Savkova (University of West Bohemia), Sara Lafuerza (ESRF), Nicholas Hine (University of Warwick), Yaroslav Kvashnin (Uppsala University) From member at linkedin.com Mon Nov 2 16:32:19 2015 From: member at linkedin.com (=?UTF-8?Q?Lucas_Fern=C3=A1ndez_Seivane?=) Date: Mon, 2 Nov 2015 15:32:19 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?= =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?= Message-ID: <1431999297.138087.1446478339055.JavaMail.app@lva1-app3199.prod.linkedin.com> Ol?, Andr? Pereira. Fa?a parte da minha rede no LinkedIn. Lucas Fern?ndez Seivane Data Analyst at Coontigo Aceitar: https://www.linkedin.com/comm/people/invite-accept?mboxid=I6066969701139963904_500&sharedKey=nRGhXtZ7&fr=false&invitationId=6035079711292432387&fe=true&trk=eml-comm_invm-b-accept-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-0-null-null-24lb0q%7Eigi3uar0%7E70 Visualizar o perfil de Lucas Fern?ndez Seivane: https://www.linkedin.com/comm/profile/view?id=AAsAAAFHaGkByb7naBPfctZR3cQfFsVxnJVHw2w&authType=name&authToken=CGHe&invAcpt=128644874_I6066969701139963904_500&trk=eml-comm_invm-b-name-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-8-null-null-24lb0q%7Eigi3uar0%7E70 Voc? est? recebendo e-mails sobre Invitation. Cancele a inscri??o clicando aqui: https://www.linkedin.com/e/v2?e=24lb0q-igi3uar0-70&t=lun&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-f-unsub-newinvite&ek=invite_member_28&loid=AQHw1csCz0GHjQAAAVDI09vQqyZnoZB0ScfzYacnS50Qtfw-84RilJcdcW6GdlQaEUOZvVST_rjOqTySfvw&eid=24lb0q-igi3uar0-70. Este e-mail foi enviado para Andr? Pereira XCrysden (Estudante na Universidade Estadual Paulista 'J?lio de Mesquita Filho'). Saiba por que inclu?mos isso neste link: https://www.linkedin.com/e/v2?e=24lb0q-igi3uar0-70&a=customerServiceUrl&midToken=AQHmrP4eu4YUfw&ek=invite_member_28&articleId=4788 © 2015 LinkedIn Ireland Limited. LinkedIn, a logomarca do LinkedIn e InMail s?o marcas registradas da LinkedIn Corporation nos Estados Unidos e/ou em outros pa?ses. Todos os direitos reservados. LinkedIn ? um nome comercial registrado da LinkedIn Ireland Limited. Registrada na Irlanda como uma empresa Privada e Ltda. Registro n?mero 477441. Registrada em: 70 Sir John Rogersons Quay, Dublin 2 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151102/ccc88e56/attachment-0001.htm From member at linkedin.com Wed Nov 11 00:08:23 2015 From: member at linkedin.com (Mourad Boujnah) Date: Tue, 10 Nov 2015 23:08:23 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?= =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?= Message-ID: <145628700.957384.1447196903264.JavaMail.app@lva1-app3053.prod.linkedin.com> André Pereira,

J’aimerais vous inviter à rejoindre mon réseau professionnel en ligne, sur le site LinkedIn.

Mourad Aceitar: https://www.linkedin.com/comm/people/invite-accept?mboxid=I6069983535970742272_500&sharedKey=lCos1SDH&fr=false&invitationId=5983537621505179648&fe=true&trk=eml-comm_invm-b-accept-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-0-null-null-24lb0q%7Eigtznsl0%7Ec Visualizar o perfil de Mourad Boujnah: https://www.linkedin.com/comm/profile/view?id=AAsAABh2DFEBK_bhhY72G9ZHPk4XXS1Q5q44l8o&authType=name&authToken=AG9v&invAcpt=128644874_I6069983535970742272_500&trk=eml-comm_invm-b-name-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-8-null-null-24lb0q%7Eigtznsl0%7Ec Voc? est? recebendo e-mails sobre Invitation. Cancele a inscri??o clicando aqui: https://www.linkedin.com/e/v2?e=24lb0q-igtznsl0-c&t=lun&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-f-unsub-newinvite&ek=invite_member_28&loid=AQEz1NRYdoB-XwAAAVDzqEdBaH47alJg-BNpRAIW23Mlmke4Yj8mNlSCEtyS4fefEUxdIOt2KlQZBqBvgY0&eid=24lb0q-igtznsl0-c. Este e-mail foi enviado para Andr? Pereira XCrysden (Estudante na Universidade Estadual Paulista 'J?lio de Mesquita Filho'). Saiba por que inclu?mos isso neste link: https://www.linkedin.com/e/v2?e=24lb0q-igtznsl0-c&a=customerServiceUrl&midToken=AQHmrP4eu4YUfw&ek=invite_member_28&articleId=4788 © 2015 LinkedIn Ireland Limited. LinkedIn, a logomarca do LinkedIn e InMail s?o marcas registradas da LinkedIn Corporation nos Estados Unidos e/ou em outros pa?ses. Todos os direitos reservados. LinkedIn ? um nome comercial registrado da LinkedIn Ireland Limited. Registrada na Irlanda como uma empresa Privada e Ltda. Registro n?mero 477441. Registrada em: 70 Sir John Rogersons Quay, Dublin 2 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151110/1c13734a/attachment-0001.htm From liyincumt at gmail.com Tue Nov 17 14:17:22 2015 From: liyincumt at gmail.com (liyincumt at gmail.com) Date: Tue, 17 Nov 2015 14:17:22 +0100 Subject: [xcrysden] Why is the final coordinates of pwscf output shown in Xcrysden in unit of alat different from the values shown in the pwscf output? Message-ID: <2015111714172151870916@gmail.com> Dear Xcrysden community, I encountered a strange problem with Xcrysden. I was visualizing the final structure after geometry optimization using Xcrysden. When the coordinates of atoms shown in Xcrysden in the unit of crystal, they are same with those in pw.x output. But after I switched the unit from crystal to alat, I found those values are a little different from what were written in pw.x output file. I first thought it may be caused by different calculation equations they used. But when I was visualizing the initial structure, the coordinates show in the unit of alat in pw.x output is completely same as the those in Xcrysden. I recognized a sentence at the end of pw.x output file before the scf calculation of the relaxed structure, "The G-vectors are recalculated for the final unit cell. Results may differ from those at the preceding step". I am not clear what these words mean here. Perhaps the parameters of unit cell is changed in the last scf calculation resulting the discrepancy between pw.x and Xcrysden? Thanks a lot for your kind help! Best Regards, Yin Dr. Yin Li Department of Biophysics,Medical School, University of Pecs, No.12 Szigeti Street, Pecs, H-7624, HUNGARY Phone: +36-72-535271/36271 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151117/7a59a1fd/attachment.htm From tone.kokalj at ijs.si Tue Nov 17 14:35:46 2015 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 17 Nov 2015 14:35:46 +0100 Subject: [xcrysden] Why is the final coordinates of pwscf output shown in Xcrysden in unit of alat different from the values shown in the pwscf output? In-Reply-To: <2015111714172151870916@gmail.com> References: <2015111714172151870916@gmail.com> Message-ID: <1447767346.6071.45.camel@ijs.si> On Tue, 2015-11-17 at 14:17 +0100, liyincumt at gmail.com wrote: > Dear Xcrysden community, > > I encountered a strange problem with Xcrysden. I was visualizing the > final structure after geometry optimization using Xcrysden. When the > coordinates of atoms shown in Xcrysden in the unit of crystal, they > are same with those in pw.x output. But after I switched the unit > from crystal to alat, I found those values are a little different > from what were written in pw.x output file. There can be two reasons: if they are marginally different the reason may be due to, say, round-off errors. But if they differ considerably the reason is different: in xcrysden the "alat" always refers to the length of the first Bravais lattice vector, whereas in pw.x the "alat" is the size of celldm(1) (or A). Hence, if you set the celldm(1) (or A) to a value different then the size of the first Bravais lattice vector in the input, then xcrysden's alat and pw.x alat coordinates will be different. But to be sure, what is the case in your situation, please post the pertinent output file. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From bret_hess at byu.edu Wed Nov 18 21:31:56 2015 From: bret_hess at byu.edu (Bret Hess) Date: Wed, 18 Nov 2015 13:31:56 -0700 Subject: [xcrysden] permission errors while running xcrysden? Message-ID: 1. I have permission errors when I try running 1.5.60 after installing that make no sense: xcrysden: line 257: /home/hessb/research/xcrysden-1.5.60-bin-semishared/*bin/xcrys: Permission denied* I am the owner of this file: xcrysden-1.5.60-bin-semishared > ls -l bin/xcrys -rwxr-xr-x 1 hessb hessb 901862 Jun 25 2014 bin/xcrys Any ideas of how to fix this? 2. Perhaps a related question. Why won't ./xcrysden work? xcrysden-1.5.60-bin-semishared >* ./xcrysden* bash: ./xcrysden: *Permission denied* I own this file, and have done chmod +x on it: xcrysden-1.5.60-bin-semishared > ls -l xcrysden -rwxr-xr-x 1 hessb hessb 8463 Jun 25 2014 xcrysden But when I run it with "bash" instead of "./", it does not have the problem: xcrysden-1.5.60-bin-semishared > *bash* *xcrysden * +-----------------------------------------------------------------+ |*****************************************************************| |* *| |* XCrySDen -- (X-Window) CRYstalline Structures and DENsities *| |* = === = === *| It's OK until it runs into problem 1) above. Thanks! -- Bret Hess Department of Physics and Astronomy Brigham Young University N251 ESC Provo, UT 84602 801-422-2108 FAX 801-422-0553 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151118/d2377ec6/attachment.htm From martin at ruby.chemie.uni-freiburg.de Wed Nov 18 22:49:05 2015 From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker) Date: Wed, 18 Nov 2015 22:49:05 +0100 (CET) Subject: [xcrysden] permission errors while running xcrysden? In-Reply-To: Message-ID: <20151118214906.0D8AA80193@ruby.chemie.uni-freiburg.de> > xcrysden-1.5.60-bin-semishared > ls -l bin/xcrys > -rwxr-xr-x 1 hessb hessb 901862 Jun 25 2014 bin/xcrys > > Any ideas of how to fix this? What does "file bin/xcrys" tell you about this binary (could be wrong type of binary for your architecture, or the file got damaged somehow so that it is not recognized as runnable any longer) > > 2. Perhaps a related question. > Why won't ./xcrysden work? This one is a shell script, powered by /bin/sh (which could be a link to a missing file instead of the more usual link to /bin/bash, ksh or whatever) Another possibility, if your home directory is nfs-mounted from a central server, could be that the "noexec" flag was set on this mount. (Check /etc/mtab in that case, and if you do see "noexec" check the mount options in /etc/fstab) Hope this helps Martin -- 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 member at linkedin.com Tue Nov 24 16:30:55 2015 From: member at linkedin.com (ABDULLAHI LAWAL) Date: Tue, 24 Nov 2015 15:30:55 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?= =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?= Message-ID: <1545761395.3842950.1448379055736.JavaMail.app@lva1-app5003.prod.linkedin.com> Ol?, Andr? Pereira. Fa?a parte da minha rede no LinkedIn. ABDULLAHI LAWAL LECTURERING at FCE ZARIA Aceitar: https://www.linkedin.com/comm/people/invite-accept?mboxid=I6074942035587067904_500&sharedKey=vvG6WP9P&fr=false&invitationId=6074941984810819584&fe=true&trk=eml-comm_invm-b-accept-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-0-null-null-24lb0q%7Eihdjhrdu%7E29 Visualizar o perfil de ABDULLAHI LAWAL: https://www.linkedin.com/comm/profile/view?id=AAsAABQfOMwBK4pfKsXkKM2RPyhsFUH9qB-hAHo&authType=name&authToken=vSOi&invAcpt=128644874_I6074942035587067904_500&trk=eml-comm_invm-b-name-newinvite&midToken=AQHmrP4eu4YUfw&trkEmail=eml-invite_member_28-null-8-null-null-24lb0q%7Eihdjhrdu%7E29 Voc? est? recebendo e-mails sobre Invitation. Cancele a inscri??o clicando aqui: https://www.linkedin.com/e/v2?e=24lb0q-ihdjhrdu-29&t=lun&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-f-unsub-newinvite&ek=invite_member_28&loid=AQGej0nEsgsYGAAAAVE6Hn5QjmQzDr3jrvceedxLNd_w52Gtt7JpjId8VXcizojP5rdWwBDbDZPwMg2rJas&eid=24lb0q-ihdjhrdu-29. Este e-mail foi enviado para Andr? Pereira XCrysden (Estudante na Universidade Estadual Paulista 'J?lio de Mesquita Filho'). Saiba por que inclu?mos isso neste link: https://www.linkedin.com/e/v2?e=24lb0q-ihdjhrdu-29&a=customerServiceUrl&midToken=AQHmrP4eu4YUfw&ek=invite_member_28&articleId=4788 © 2015 LinkedIn Ireland Limited. LinkedIn, a logomarca do LinkedIn e InMail s?o marcas registradas da LinkedIn Corporation nos Estados Unidos e/ou em outros pa?ses. Todos os direitos reservados. LinkedIn ? um nome comercial registrado da LinkedIn Ireland Limited. Registrada na Irlanda como uma empresa Privada e Ltda. Registro n?mero 477441. Registrada em: 70 Sir John Rogersons Quay, Dublin 2 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151124/e3132c5b/attachment-0001.htm