[Wien] Mailing list removal
Good evening, Would you please remove my email address from your mailing list? Thank you in advance. -V.M. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mailing List
If your case.struct file has one Mn atom corresponding to one inequivalent atomic position that has multiple equivalent atomic positions where you want to split the equivalent atomic positions into inequivalent ones, then you need to use the "set at least for one atom-name a special label" at [1]. There are different approaches that should work to split atoms: 1) Use WIEN2k's StructGen, select appropriate general lattice and use split, 2) Use WIEN2k's "x supercell", 3) Use WIEN2k's structeditor, or 4) Use another crystal maker program compatible with WIEN2k (e.g. Crystal Maker imports WIEN2k struct files and outputs cif according to their webpage at [2], and WIEN2k's cif2struct can likely be used to convert back to a struct file). Some examples that might help are at [3-5]. If you are displacing Mn atomic position(s) such as to model a crystal defect [6], then most likely you need to do the special labels above first before doing that. For the space group that you have for your supercell [7], the Mn atom you displace would need to have a free atomic position and not a fixed one if you are doing atomic position optimization [8,9]. Bilbao Crystallographic Server has tools such as Wyckoff Positions [10] that might help you determine in your atomic positions are free or fixed. Displacing one Mn atom is not likely to give a realistic model for an experimental sample that probably would have a lot of dislocated Mn atoms. Bigger supercells would be needed for calculations (e.g., refer to [11]). [1] http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html [2] http://crystalmaker.com/crystalmaker/index.html [3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html [4] http://susi.theochem.tuwien.ac.at/reg_user/faq/afm.html [5] Exercise 4: Creation of supercells (slide 11) http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf [6] https://www.substech.com/dokuwiki/doku.php?id=imperfections_of_crystal_structure [7] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20329.html [8] Slide 39: http://susi.theochem.tuwien.ac.at/events/ws2015/WIEN2k-Blaha-lectures.pdf [9] http://www.wien2k.at/reg_user/faq/minimization.html [10] https://www.cryst.ehu.es/cryst/get_wp.html [11] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06099.html On 7/23/2020 1:47 PM, djamel slamnia wrote: thanks for replay : my compound has one Mn atom with one position , i'm trying to split it to get tow atoms of Mn in unit cell but i cant because Mn has one position can i do for exemple : displace (at least one) atoms Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien a écrit : You need to construct a super cell which contains several Mn atoms (at least one for each orientation of the magnetic moment). Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the original cell after init_lapw. See for instance discussion here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html From: Wien <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of djamel slamnia mailto:djamel4...@yahoo.fr>> Sent: Thursday, July 23, 2020 5:25 PM To: A. Mailing List for WIEN2k Users Subject: [Wien] Mailing List Dear wien2k user's for antiferromagnetic calculation : i have to split the position of Mn atom to get 2 atoms in unit cell but in my case.struct the Mn atom has only one position so what i have to do ??? can i displace Mn atom ?? thanks in advance _______ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mailing List
thanks for replay :my compound has one Mn atom with one position , i'm trying to split it to get tow atoms of Mn in unit cell but i cant because Mn has one position can i do for exemple : displace (at least one) atoms Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien a écrit : You need to construct a super cell which contains several Mn atoms (at least one for each orientation of the magnetic moment). Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the original cell after init_lapw. See for instance discussion here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html From: Wien on behalf of djamel slamnia Sent: Thursday, July 23, 2020 5:25 PM To: A. Mailing List for WIEN2k Users Subject: [Wien] Mailing List Dear wien2k user's for antiferromagnetic calculation : i have to split the position of Mn atom to get 2 atoms in unit cell but in my case.struct the Mn atom has only one position so what i have to do ??? can i displace Mn atom ?? thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Mailing List
Dear wien2k user's for antiferromagnetic calculation : i have to split the position of Mn atom to get 2 atoms in unit cell but in my case.struct the Mn atom has only one position so what i have to do ??? can i displace Mn atom ?? thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mailing List
You need to construct a super cell which contains several Mn atoms (at least one for each orientation of the magnetic moment). Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the original cell after init_lapw. See for instance discussion here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html From: Wien on behalf of djamel slamnia Sent: Thursday, July 23, 2020 5:25 PM To: A. Mailing List for WIEN2k Users Subject: [Wien] Mailing List Dear wien2k user's for antiferromagnetic calculation : i have to split the position of Mn atom to get 2 atoms in unit cell but in my case.struct the Mn atom has only one position so what i have to do ??? can i displace Mn atom ?? thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Welcome to the "Wien" mailing list
Assuming you already have the necessary Ubuntu packages installed such as: sudo apt update sudo apt install tcsh ghostscript octave gnuplot python build-essential gcc-multilib sudo apt install rpm default-jre-headless autoconf libtool perl If you are trying to get started quickly using the pre-built executables, WIEN2k_18.2_executables.tar.gz (for a 64 bit Ubuntu or Linux operating system only), the following will most likely work: username@computername:~/WIEN2k$ ls WIEN2k_18.2_executables.tar.gz WIEN2k_18.2.tar username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar ... username@computername:~/WIEN2k$ chmod +x ./expand_lapw username@computername:~/WIEN2k$ ./expand_lapw WARNING: This will expand all WIEN.tar files !!! It will overwrite all changes you have made previously in the WIEN subdirectories continue (y/n) y ... WIEN is now expanded. The shell-script commands were copied and links created. To configure your Fortran-executables run: ./siteconfig_lapw username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2_executables.tar ... If siteconfig fails with a "Word too long" error", you need siteconfig_lapw.patch [ https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ]. username@computername:~/WIEN2k$ ./siteconfig ... continue or stop (c/s) c ... LG Linux (gfortran + gcc (version 6 or higher) + OpenBlas) ... Your compiler: gfortran ... Your compiler: cc ... Would you like to use LIBXC (that you have installed)? (y,N): N ... Selection: S ... Shared Memory Architecture? (y/N):y Do you know/need a command to bind your jobs to specific nodes? (like taskset -c). Enter N / your_specific_command: N ... Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run finegrained parallel? ... (y/N) N ... Selection: Q ... Selection: Q ... Please enter the full path of the perl program: /usr/bin/perl ... Please enter the full path to your temporary directory: /tmp ... username@computername:~/WIEN2k$ ./userconfig ... Specify your prefered editor (default is emacs): editor shall be: gedit ... Set editor to gedit (Y/n) Y ... Specify your prefered DATA directory, where your cases should be stored (for /home/username/WIEN2k, just enter RETURN key): DATA directory: /home/username/wiendata ... Set DATA directory to /home/username/wiendata (Y/n) Y Specify your prefered scratch directory, where big case.vector files can be stored (Recommended is your working dir., just enter RETURN key): scratch directory: Set scratch directory to working directory (Y/n) Y Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf):evince Set PDFREADER to evince (Y/n) Y ... Do you want to continue (Y/n)? Y ... Edit .rhosts file now? (y/N) N username@computername:~/wiendata/TiC$ source ~/.bashrc username@computername:~/WIEN2k$ cd ~/wiendata/TiC username@computername:~/wiendata/TiC$ ls TiC.struct Note: TiC.struct you can get from TiC.tar.gz on the website or the WIEN2k example in the usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] username@computername:~/wiendata/TiC$ init_lapw -b ... username@computername:~/wiendata/TiC$ run_lapw ... in cycle 8 ETEST: .002010335000 CTEST: .0147711 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop Information that my help setup w2web and xcrysden: Setting up w2web [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html ] xcrysden install [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html ] If you are trying to get start less quickly or must compile to apply a code patch: Compiling with gfortran [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ] Compiling with ifort [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html ] My list of WIEN2k 18.2 patches [ https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ] On 9/13/2018 9:10 PM, Chi Ho Wong wrote: Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy _______ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Welcome to the "Wien" mailing list
The expand_lapw file is in the source code package WIEN2k_18.2.tar. You say you decompressed the executable package WIEN2k_18.2_executables.tar.gz. On 9/13/2018 9:10 PM, Chi Ho Wong wrote: Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Welcome to the "Wien" mailing list
Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy On Wed, Sep 12, 2018 at 5:26 PM, wrote: > Welcome to the Wien@zeus.theochem.tuwien.ac.at mailing list! As > subscribed member of this list, you can now send Questions, comments, > bug-reports on WIEN2k and the corresponding answers to this list. > > Please follow the following "Nettiquette" (depending on your question, > at least some of these points should be included in your mail): > > - I am running wien version xxx on a machine of type yyy with > operating system zzz, fortran compiler aaa and math libraries bbb. > > - The purpose of my calculations is to get quantity ccc. > > - I am running this case (case.struct) using this input (here, > case.in1 may be relevant? Certainly give things like XC potential, > rkmax, size of k-mesh) and these commands (eg. : run_lapw -p -so from > command line, or w2web). > > - The program stops at this point, or produces suspicious output here > ... This is the content of the error file / the case.dayfile / > STDOUT. This is the bottom of the output file (like the part of > case.output1 you show below). > > - I have already tried the following things (bla bla bla) and they did > or did not work, did or did not make any difference. > > You should also obey the following points: > > - Yes, I have browsed the archives AND READ THE USERS GUIDE and the > FAQ pages Peter provides, but I couldn't solve my problem that way. > > - If suggestions from the mailing list actually solved your problem > (or you solved it some other way), would you please share that with > us? > > > To post to this list, send your message to: > > wien@zeus.theochem.tuwien.ac.at > > General information about the mailing list is at: > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > If you ever want to unsubscribe or change your options (eg, switch to > or from digest mode, change your password, etc.), visit your > subscription page at: > > http://zeus.theochem.tuwien.ac.at/mailman/options/wien/ > freestyle654321%40gmail.com > > > You can also make such adjustments via email by sending a message to: > > wien-requ...@zeus.theochem.tuwien.ac.at > > with the word `help' in the subject or body (don't include the > quotes), and you will get back a message with instructions. > > You must know your password to change your options (including changing > the password, itself) or to unsubscribe without confirmation. It is: > > v+I1kNdH > > Normally, Mailman will remind you of your zeus.theochem.tuwien.ac.at > mailing list passwords once every month, although you can disable this > if you prefer. This reminder will also include instructions on how to > unsubscribe or change your account options. There is also a button on > your options page that will email your current password to you. > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mailing List Removal
Hi, I have done Unsubscribe many times what I got is this "By clicking on the *Unsubscribe* button, a confirmation message will be emailed to you. This message will have a link that you should click on to complete the removal process (you can also confirm by email; see the instructions in the confirmation message" I clicked on Unsubscribe but I never received the email to complete the process. Definitely there is something is not working in your system. I switched to work in complex and nonlinear systems...I am no longer interested in electronic structures...This email started to be very annoying. Best Regards, -Wael Al-Sawai On Sun, Aug 9, 2015 at 6:23 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > You should be able to unsubscribe any time you want by using the link to > the webpage at the bottom of one of the mailing list emails (i.e., > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ). The > "Unsubscribe or edit options" function on the webpage is not working for > you? > > > On 8/9/2015 3:43 PM, Wael Al-Sawai wrote: > > Hi, > > Could you please remove my email from your mailing list. > Best, > -Wael > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] mailing list
Hi, I would appreciate it if you could kindly unsubscribe me from the Wien2k mailing list. Thanks and Regards, Suvadip Das. -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mailing List Removal
You should be able to unsubscribe any time you want by using the link to the webpage at the bottom of one of the mailing list emails (i.e., http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ). The Unsubscribe or edit options function on the webpage is not working for you? On 8/9/2015 3:43 PM, Wael Al-Sawai wrote: Hi, Could you please remove my email from your mailing list. Best, -Wael ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Mailing List Removal
Hi, Could you please remove my email from your mailing list. Best, -Wael ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Wien mailing list submissions
Dear Wien2k Owners, Please Subscribe me to this list. Thanks a lot in advance. Rang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/bb157a7f/attachment.htm
[Wien] Wien mailing list submissions
Hi Sir please submet me in wien mailing list thanks ibrahim -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/4344026c/attachment.htm
[Wien] Mailing-list
I'm seeing all your previous message. It begins by Dear Wien2k Users and Developers, and ends by I will be thankful for any suggestions. Kakhaber Jandieri. Have you attached something? There is a rule that your attachments should be no more than 40 KB. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru 29.04.2010 23:35, Kakhaber Jandieri ?: Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Mailing-list
Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri
