From mohnish.iitk at gmail.com Sat Oct 31 13:00:26 2009 From: mohnish.iitk at gmail.com (mohnish pandey) Date: Sat, 31 Oct 2009 17:30:26 +0530 Subject: [xcrysden] extracting information from wfc1 file Message-ID: Dear user, I have done the vc-relax calculation of zinc oxide (zno) by quantum espresso (pw.x). I want to visualize the charge density , bond etc. from xcrysden. Actually the output from it is save in zno.save folder and also a file naming zno.wfc1(size = 5.2 MB!!!!) . Can anyone please tell me how to extract information from zno.save folder or zno.wfc1 file for charge density bonds etc. to visulaize it. Thanks in advance, Sincerely, Mohnish -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20091031/322c9929/attachment.htm From jibiaoli at gmail.com Sat Oct 31 15:54:47 2009 From: jibiaoli at gmail.com (Clark Lee) Date: Sat, 31 Oct 2009 15:54:47 +0100 Subject: [xcrysden] extracting information from wfc1 file In-Reply-To: References: Message-ID: pls write the density in xsf format and visualise in xcrysden On Sat, Oct 31, 2009 at 1:00 PM, mohnish pandey wrote: > Dear user, > I have done the vc-relax calculation of zinc oxide (zno) by > quantum espresso (pw.x). I want to visualize the charge density , bond etc. > from xcrysden. Actually the output from it is save in zno.save folder and > also a file naming zno.wfc1(size = 5.2 MB!!!!) . Can anyone please tell me > how to extract information from zno.save folder or zno.wfc1 file for charge > density bonds etc. to visulaize it. > > Thanks in advance, > Sincerely, > Mohnish > -- > Mohnish Pandey > Y6262,4th Year Undergraduate, > Department of Chemical Engineering, > IIT KANPUR > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > -- Yours sincerely, Jibiao Li State Key Lab of Corrosion and Protection (SKLCP) Institute of Metal Research (IMR) Chinese Academy of Sciences (CAS), China Phone: 024-23971339 Email: jibiaoli at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20091031/faaa655b/attachment.htm From decboy9 at gmail.com Sat Oct 31 15:58:23 2009 From: decboy9 at gmail.com (dev sharma) Date: Sat, 31 Oct 2009 20:28:23 +0530 Subject: [xcrysden] extracting information from wfc1 file In-Reply-To: References: Message-ID: hi mohnish You have to plot the charge density (xsf format) and for the bonds you can directly open the output files produced by Pw.x. the file, zno.wfc1 are temp files. take care Dev University of Delhi, India On Sat, Oct 31, 2009 at 5:30 PM, mohnish pandey wrote: > Dear user, > I have done the vc-relax calculation of zinc oxide (zno) by > quantum espresso (pw.x). I want to visualize the charge density , bond etc. > from xcrysden. Actually the output from it is save in zno.save folder and > also a file naming zno.wfc1(size = 5.2 MB!!!!) . Can anyone please tell me > how to extract information from zno.save folder or zno.wfc1 file for charge > density bonds etc. to visulaize it. > > Thanks in advance, > Sincerely, > Mohnish > -- > Mohnish Pandey > Y6262,4th Year Undergraduate, > Department of Chemical Engineering, > IIT KANPUR > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20091031/52e3f0c2/attachment.htm