Re: [Pw_forum] xcrysden shows only primitive structure for output of QE
You might try findsym: http://stokes.byu.edu/iso/findsym.php , where you enter the primitive vectors and lattice coordinates, and the program gives you the space group, conventional cell, and Wyckoff positions. For Linux there is also downloadable command line version: http://stokes.byu.edu/iso/isolinux.php On 11/28/14 9:11 AM, James Lee wrote: Dear Tone, and developers of QE: Thanks for the reply. however, it will be interesting that the next versions of QE provide the conventional cell output in conjunction with the primitive one. In some cases (for example vc-relax command ) it is possible that the optimized primitive cell changes drastically. For some users (such as me) transforming non-standard primitives to conventional is a hard job. -- Michael J. Mehl Head, Center for Materials Physics & Technology Naval Research Laboratory Code 6390 Washington DC smime.p7s Description: S/MIME Cryptographic Signature ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] xcrysden shows only primitive structure for output of QE
Dear Tone, and developers of QE: Thanks for the reply. however, it will be interesting that the next versions of QE provide the conventional cell output in conjunction with the primitive one. In some cases (for example vc-relax command ) it is possible that the optimized primitive cell changes drastically. For some users (such as me) transforming non-standard primitives to conventional is a hard job. > -Original Message- > From: tone.kok...@ijs.si > Sent: Thu, 27 Nov 2014 09:37:20 +0100 > To: pw_forum@pwscf.org > Subject: Re: [Pw_forum] xcrysden shows only primitive structure for > output of QE > > On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote: >> Hi >> When I use ibrav=0 and conventional cell coordinates, xcrysden shows >> conventional cell for vc-relax >> output, and everything is ok. > > When ibrav=0, xcrysden shows the lattice as specified by > CELL_PARAMETERS ... > >> when I use ibrav=2, xcrysden can show both primitive and conventional >> cell >> for input file, but for its vc-relax output, xcrysden only shows >> optimized primitive cell. > > This is correct. For output, xcrysden relies only on the data stored in > the output file. Because only the primitive vectors are printed in the > output, xcrysden shows only primitive lattice. > > If you want to see also the conventional lattice then transform pw.x > output file to XSF file (using pwo2xsf.sh filter) and then supplement > the XSF file with the corresponding convetional vectors, specified by > the CONVVEC card (see: http://www.xcrysden.org/doc/XSF.html#__toc__4 ) > > 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 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum FREE 3D EARTH SCREENSAVER - Watch the Earth right on your desktop! Check it out at http://www.inbox.com/earth ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] xcrysden shows only primitive structure for output of QE
On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote: > Hi > When I use ibrav=0 and conventional cell coordinates, xcrysden shows > conventional cell for vc-relax > output, and everything is ok. When ibrav=0, xcrysden shows the lattice as specified by CELL_PARAMETERS ... > when I use ibrav=2, xcrysden can show both primitive and conventional cell > for input file, but for its vc-relax output, xcrysden only shows optimized > primitive cell. This is correct. For output, xcrysden relies only on the data stored in the output file. Because only the primitive vectors are printed in the output, xcrysden shows only primitive lattice. If you want to see also the conventional lattice then transform pw.x output file to XSF file (using pwo2xsf.sh filter) and then supplement the XSF file with the corresponding convetional vectors, specified by the CONVVEC card (see: http://www.xcrysden.org/doc/XSF.html#__toc__4 ) 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] xcrysden shows only primitive structure for output of QE
Hi When I use ibrav=0 and conventional cell coordinates, xcrysden shows conventional cell for vc-relax output, and everything is ok. when I use ibrav=2, xcrysden can show both primitive and conventional cell for input file, but for its vc-relax output, xcrysden only shows optimized primitive cell. I need the optimized structure in conventional form. I use QE5.1.1, and Xcrysden 1.5.60. Regards James Can't remember your password? Do you need a strong and secure password? Use Password manager! It stores your passwords & protects your account. Check it out at http://mysecurelogon.com/password-manager ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
