[Wien] dstart error
Dear all: I tried to calculate the sample TiC in the userguide to verify the Wien2k_13. However there is always the error in the step dstart like the following: Error in DSTART 'DSTART' - can't open unit: 15 'DSTART' -filename: TiC.in2c 'DSTART' - status: old form: formatted what the problem? Single atom works well but it seems dual atoms have the the same problem, such as TiN. Thanks for your help! best regards ___ 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] dstart error
This is probably because you are using w2web, always make sure that the complex calculation box is not checked before you do the initialize calc. steps. During the initialize calc. steps, the program will generate case.in2 (non-complex) or case.in2c (complex). If it generates case.in2c, it will automatically check the complex calculation box. However, if the complex calculation box is checked before, it can fail with the error you are seeing because it generated case.in2, but you are trying to force it to use a case.in2c that does not exist. On 1/18/2014 2:01 AM, bruce.tian wrote: Dear all: I tried to calculate the sample TiC in the userguide to verify the Wien2k_13. However there is always the error in the step dstart like the following: Error in DSTART 'DSTART' - can't open unit: 15 'DSTART' -filename: TiC.in2c 'DSTART' - status: old form: formatted what the problem? Single atom works well but it seems dual atoms have the the same problem, such as TiN. Thanks for your help! best regards ___ 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] ICAMM2014 and WIEN2k workshop
Dear members, After installing XCrysden, and when I run, I see this message?? /home/ali13btf/Bureau/XCrySDen-1.5.17-bin-semishared/xcrysden: 160: .: Can't open /complete_path_to/XCrySDen-1.5.17-src-all/scripts/xcLib.sh Where is the problem?!Cordially Le Vendredi 17 janvier 2014 16h42, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Dear users, Please find included the first announcement of this years wien2k workshop, which will be held together with the ICAMM2014 conference in Nantes/France from 2. - 9. July 2014. I hope to see many of you there. Best regards -- 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.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] XCrySDen error
Dear members, After installing XCrysden, and when I run, I see this message?? /home/ali13btf/Bureau/XCrySDen-1.5.17-bin-semishared/xcrysden: 160: .: Can't open /complete_path_to/XCrySDen-1.5.17-src-all/scripts/xcLib.sh Where is the problem?!Cordially ___ 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] XCrySDen error
Hello, I think you forgot to replace complete_path_to in your XCRYSDEN_TOP_DIR variable. It should be your local install path. Kind regards, Michael Sluydts ali betaouaf schreef op 1/18/2014 1:15 PM: Dear members, After installing XCrysden, and when I run, I see this message?? /home/ali13btf/Bureau/XCrySDen-1.5.17-bin-semishared/xcrysden: 160: .: Can't open /complete_path_to/XCrySDen-1.5.17-src-all/scripts/xcLib.sh Where is the problem?! Cordially ___ 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] installation xrysden error
Dear members, during the installtion xcrysden when I put the command: make all I find this message?? make: *** No rule to make target 'all'. Stop. wher is the problem. cordially ___ 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] Help on AFM Structure
Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. C. Ekuma case.struct Description: Binary data ___ 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] Help on AFM Structure
Here is one way to do it. Keep the P1 symmetry (if really needed for the AFM collinear magnetic order you need). Generate the file case.inst (input file of lstart created after symmetry). Here I provide the beginning of this file. You can see the electronic configuration of Fe1 and Fe2. Imagine that in your collinear magnetic phase Fe1 and Fe2 are respectively up and down. Thus you must change the case.inst file in the following manner. Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N *3,-3,2.5 N** **3,-3,0.0 N* 4,-1,1.0 N 4,-1,0.5 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N *3,-3,0.0 N** **3,-3,2.5 N* 4,-1,1.0 N 4,-1,0.5 N For Ga atoms, if they are non-magnetic (or not far) the best is to start with a non-magnetic atomic configuration as below: Ga Ar 4 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N *4, 1,0.5 N** **4, 1,0.5 N* Then you must run x lstart, and continue initialization x dstart -up / x dstart -dn ... It will generate the proper collinear magnetic order ... At this stage you don't need to use the option run_afm ... this option is needed only if you cannot keep the magnetic order you have previously defined. More details are available in the userguide and here: http://www.wien2k.at/reg_user/faq/afm.html www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf Best Regards Xavier Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit : Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. *C. Ekuma* ___ 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
