Re: [Wien] wien2venus.py for non-cubic crystallographic system
The wien2venus.py was created more than 15 years ago when WIEN2k was not able to create 3D charge densities. Now, it is not necessary to use this script because WIEN2k can produce 3D densities directly. In any way, I updated the script and added caution on the web page for suggesting 3ddens. (I thank Dr. Kroeker for providing a patch.) I didn't check ML frequently. If someone has questions about this script, please send e-mail to me. Best regards, M. Arai script. Peter Blaha writes: > wien2venus.py is probably not fully compatible and in particular I think > it is not necessary anymore. > > The 3ddens program produces (very quickly) a 3D density in xcrysden xsf > format, which can be visualized in both, xcrysden or VESTA. > > Regards > > On 1/2/20 4:46 PM, DAWEI WEN wrote: >> All dears, >> >> I am working with the latest Wien2k 19.1. >> I tried to convert the case.rho charge density file into case.rho3d by >> wien2venus.py. (By entering the command "wien2venus.py 50 50 50" in >> terminal) >> At the beginning, I tried in the TiC example and it worked well. I had >> no problem obtaining "case.rho3d" by typing "wien2venus.py 50 50 50" in >> terminal. >> It also worked well in "NaCl" crystal, a cubic crystal, in the same way. >> >> However, it failed when I tried in another material, AlN (hexagonal). >> I knew "AlN" is a "complex version" for wien2venus.py, so I entered >> "wien2venus.py -c 50 50 50", but I failed and obtained the following >> message in terminal: >> - >> Traceback (most recent call last): >>File "./wien2venus.py", line 202, in >> os.rename(head + ".in5", head + ".in5" + suffix) >> OSError: [Errno 2] No such file or directory >> - >> Certainly, I tried "wien2venus.py 50 50 50", it did not work neither. >> In addition, I noticed that the input file for charge density >> calculation was "case.in5" when I calculated the TiC & NaCl (cubic), but >> it was "case.in5c" when I calculated the AlN. Maybe the additional "c" >> stands for "complex". Therefore, I tried to deleted the "c" in AlN, so I >> obtained case.in5 and then tried "wien2venus.py 50 50 50" and >> "wien2venus.py -c 50 50 50", respectively. Both failed. >> >> Now, I don't have clue about how to use wien2venus.py when coping with >> non-cubic systems. Ask for help, please. >> >> Yours sincerely, >> >> >> >> >> ___ >> 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
Re: [Wien] wien2venus.py for non-cubic crystallographic system
wien2venus.py is probably not fully compatible and in particular I think it is not necessary anymore. The 3ddens program produces (very quickly) a 3D density in xcrysden xsf format, which can be visualized in both, xcrysden or VESTA. Regards On 1/2/20 4:46 PM, DAWEI WEN wrote: All dears, I am working with the latest Wien2k 19.1. I tried to convert the case.rho charge density file into case.rho3d by wien2venus.py. (By entering the command "wien2venus.py 50 50 50" in terminal) At the beginning, I tried in the TiC example and it worked well. I had no problem obtaining "case.rho3d" by typing "wien2venus.py 50 50 50" in terminal. It also worked well in "NaCl" crystal, a cubic crystal, in the same way. However, it failed when I tried in another material, AlN (hexagonal). I knew "AlN" is a "complex version" for wien2venus.py, so I entered "wien2venus.py -c 50 50 50", but I failed and obtained the following message in terminal: - Traceback (most recent call last): File "./wien2venus.py", line 202, in os.rename(head + ".in5", head + ".in5" + suffix) OSError: [Errno 2] No such file or directory - Certainly, I tried "wien2venus.py 50 50 50", it did not work neither. In addition, I noticed that the input file for charge density calculation was "case.in5" when I calculated the TiC & NaCl (cubic), but it was "case.in5c" when I calculated the AlN. Maybe the additional "c" stands for "complex". Therefore, I tried to deleted the "c" in AlN, so I obtained case.in5 and then tried "wien2venus.py 50 50 50" and "wien2venus.py -c 50 50 50", respectively. Both failed. Now, I don't have clue about how to use wien2venus.py when coping with non-cubic systems. Ask for help, please. Yours sincerely, ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] wien2venus.py for non-cubic crystallographic system
All dears, I am working with the latest Wien2k 19.1. I tried to convert the case.rho charge density file into case.rho3d by wien2venus.py. (By entering the command "wien2venus.py 50 50 50" in terminal) At the beginning, I tried in the TiC example and it worked well. I had no problem obtaining "case.rho3d" by typing "wien2venus.py 50 50 50" in terminal. It also worked well in "NaCl" crystal, a cubic crystal, in the same way. However, it failed when I tried in another material, AlN (hexagonal). I knew "AlN" is a "complex version" for wien2venus.py, so I entered "wien2venus.py -c 50 50 50", but I failed and obtained the following message in terminal: - Traceback (most recent call last): File "./wien2venus.py", line 202, in os.rename(head + ".in5", head + ".in5" + suffix) OSError: [Errno 2] No such file or directory - Certainly, I tried "wien2venus.py 50 50 50", it did not work neither. In addition, I noticed that the input file for charge density calculation was "case.in5" when I calculated the TiC & NaCl (cubic), but it was "case.in5c" when I calculated the AlN. Maybe the additional "c" stands for "complex". Therefore, I tried to deleted the "c" in AlN, so I obtained case.in5 and then tried "wien2venus.py 50 50 50" and "wien2venus.py -c 50 50 50", respectively. Both failed. Now, I don't have clue about how to use wien2venus.py when coping with non-cubic systems. Ask for help, please. Yours sincerely,___ 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] wien2venus.py problem
Dear Yasir Ali Please use XCrysden for calculating the 3D electron density distribution in WIEN2k. It can handle spin polarized cases as well. Regards Sharat Chandra On Thu, 18 Jul 2013, Yasir Ali wrote: Date: Thu, 18 Jul 2013 22:16:35 -0700 (PDT) From: Yasir Ali yasiralikhan...@yahoo.com Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at To: wien wien@zeus.theochem.tuwien.ac.at Subject: [Wien] wien2venus.py problem I am facing problem in wien2venus.py. i used wien2venus.py 50 50 50 to generate case.rho3d file of electron density. When i used to plot this generated file, i.e., case.rho3d in VESTA, it does not give plot but only give an empty cube. So any one can tell me what is the problem? Regards: Yasir Ali ___ 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] wien2venus.py problem
I am facing problem in wien2venus.py. i used wien2venus.py 50 50 50 to generate case.rho3d file of electron density. When i used to plot this generated file, i.e., case.rho3d in VESTA, it does not give plot but only give an empty cube. So any one can tell me what is the problem? Regards: Yasir Ali___ 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] wien2venus.py
Dear wien2k users. I want to visualise the charge density with the help of VESTA. For that I have downloaded VESTA 3 and wien2venus.py.? At the website of wien2venus.py http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html it is mention that You must put wien2kvenus.py in a directory included in PATH. Can anyone tell me the meaning of this. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/c43f86a6/attachment.htm
[Wien] wien2venus.py
In a terminal, echo $PATH You must put the file in one of the listed directories (the directory given by echo $WIENROOT should be one of them). If the python script wien2venus.py is in one of the PATH directories, it allows the script to be executed with the filename (without having to also give the full path) for when your in a directory were the script file isn't. On 9/9/2012 9:51 PM, Jameson Maibam wrote: Dear wien2k users. I want to visualise the charge density with the help of VESTA. For that I have downloaded VESTA 3 and wien2venus.py. At the website of wien2venus.py http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html it is mention that You must put wien2kvenus.py in a directory included in PATH. Can anyone tell me the meaning of this. Yours sincerely Jameson Maibam ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120909/2f7fd96d/attachment.htm
