[Wien] DOS map for TiC
Dear Xavier, Many thanks for your great helps these days! I am digesting your information now, hopefully I will solve my problems based on your instructions. Have a good day! Bing You have two different solutions: 1/ use the w2web interface and select TOTAL DOS 2/ edit the case.int file. You will have a file as: Title -0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de) 1 NUMBER OF DOS-CASES specified below 01 total atom, case=column in qtl-header, label 11 Atom1 tot 12 Atom1 s 13 Atom1 p 21 Atom2 tot At the line 4, you see 2 numbers. The first one define the atom number. If you put 0, it means that consider all atoms in the unit cell. The second one define the column number in the case.qtl file. If you use the column 1, you will plot the total DOS. For more details, look at the userguide, where the case.int file is defined (see TETRA program). Best Regards Xavier On 02/27/2012 04:09 PM, Zhou Bing wrote:. Dear all, I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS map which contains all of the relavent orbitals with different colors, i.e., like Fig.3-9 and Fig.3-10 in UG. Could you please let me how to fix the problem? Thank you in advance! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problem of w2web
Dear all, No matter how hard I tried, I can not plot the diagrams of electron density and DOS using w2web: my w2web window on PC computer either shows diagram nor produces hardcopy in ps format. Although Xmanager can show electron density map and produce file in ps format, Xmanager failed in showing DOS map with problem of x11. Could you please let me know how to fix the w2web/Xmanager problem? your comments, suggestions and instructions are highly apppreciated! Best wishes, Bing
[Wien] problem of w2web
I am not using Xmanager but you should enable X11 forwarding. Here is a link in which you will find some help (I hope). I just put the following keywords in google (X11 enable Xmanager): http://www.netsarang.com/faq/xmanager/3179/title Regards Xavier On 02/28/2012 06:31 AM, Zhou Bing wrote: Dear all, No matter how hard I tried, I can not plot the diagrams of electron density and DOS using w2web: my w2web window on PC computer either shows diagram nor produces hardcopy in ps format. Although Xmanager can show electron density map and produce file in ps format, Xmanager failed in showing DOS map with problem of x11. Could you please let me know how to fix the w2web/Xmanager problem? your comments, suggestions and instructions are highly apppreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problem of w2web
Dear Xavier, Many thanks! I will try that webpage. I am very curious why w2web does not work on my computer. Cheers, Bing I am not using Xmanager but you should enable X11 forwarding. Here is a link in which you will find some help (I hope). I just put the following keywords in google (X11 enable Xmanager): http://www.netsarang.com/faq/xmanager/3179/title Regards Xavier On 02/28/2012 06:31 AM, Zhou Bing wrote: Dear all, No matter how hard I tried, I can not plot the diagrams of electron density and DOS using w2web: my w2web window on PC computer either shows diagram nor produces hardcopy in ps format. Although Xmanager can show electron density map and produce file in ps format, Xmanager failed in showing DOS map with problem of x11. Could you please let me know how to fix the w2web/Xmanager problem? your comments, suggestions and instructions are highly apppreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Please Help me!
Dear Wien Developers/ Mailing List Orgnaizers, I have tried so many times to subscrib and recive from e-mails of mailing list, but I just recive an e-mails as following context, all the times: Send Wien mailing list submissions to wien at zeus.theochem.tuwien.ac.at To subscribe or unsubscribe via the World Wide Web, visit http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien or, via email, send a message with subject or body 'help' to wien-request at zeus.theochem.tuwien.ac.at You can reach the person managing the list at wien-owner at zeus.theochem.tuwien.ac.at When replying, please edit your Subject line so it is more specific than Re: Contents of Wien digest... May you please guide me about what I should do to resolve this problem? Thank you. Rang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/dcadcad6/attachment.htm
[Wien] Just some corrections!
Dear Wien Developers/ Mailing List Organizers, I have tried so many times to subscribe and receive from e-mails of mailing list, but I just receive e-mails as following context, all the times: Send Wien mailing list submissions to wien at zeus.theochem.tuwien.ac.at To subscribe or unsubscribe via the World Wide Web, visit http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien or, via email, send a message with subject or body 'help' to wien-request at zeus.theochem.tuwien.ac.at You can reach the person managing the list at wien-owner at zeus.theochem.tuwien.ac.at When replying, please edit your Subject line so it is more specific than Re: Contents of Wien digest... May you please guide me about what I should do to resolve this problem? Thank you. Rang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/8920371f/attachment.htm
[Wien] Supercell stops
Dears developers and users, I'm trying to study the CoSi2 with different types of defects. But when I tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd the following massage in the begining of the run LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io 0pf+0w error: command /root/WIEN2K/lapw2.def failed stop error Please tell me if i missed anything to run the code thanks in advance A S Hamid -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/85d0fb12/attachment.htm
[Wien] join_vectorfiles bug fix
Dear WIEN2k users, I have found a bug in join_vectorfiles.f (in SRC_trig) that was causing me issues reading .struct files when using the ifort compiler. The 'unitstruct' file handle was not being set. I have attached a patch to set it: @@ -43,6 +43,7 @@ unitenergy = 3 unittargetvector = 4 unittargetenergy = 5 + unitstruct = 6 !parameters LMAX = 13 The patch also included the fixes to util.f in SRC_trig from Kateryna Foyevtsova sent to the mailing list on 19/09/2011, so can be applied to the current SRC_trig.tar available on the website. Cheers, -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca Office: +1-306-966-6380 Scheduling: http://doodle.com/eamon.mcdermott -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/ae550cac/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: SRC_trig.patch Type: application/octet-stream Size: 1315 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/ae550cac/attachment.dll
