[Wien] Regarding STRUCTGEN
Dear all, I want to make a multilayer structure [Fe/Co/Al] trilayers on Si substrate using STRUCTGEN. I make Si(100), Fe,Co and Al surface with desire thickness using STRUCTGEN octave program after i want to add Fe, Co and Al layers on Si one by one with repeated structure. I try to use merge command in Octave but its all structure merge with Si(100) surface. It is possible to add layers one by one with desire thickness? and How i can? Thanks and regards Vishal Jain ___ 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] the parameter "jtype" in case.insp for bandstructure seems not working
Dear all, I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what "jtype" in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make "jtype" work? Thank you in advance! Bing___ 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] error in optimization
Change third line 48 48 72 1.0 1 to 0 0 0 2.0 1 or change IFFT-factor to 3 48 48 72 3.0 1 On 5/26/2013 7:27 AM, Muhammad Sajjad wrote: Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.in0 contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)* *NR2V IFFT (R2V)* * 48 48 721.00 1min IFFT-parameters, enhancement factor, iprint* According to the link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html how should I change this file. With Regards M. SAJJAD ___ 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] error in optimization
Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.ino contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)* *NR2V IFFT (R2V)* * 48 48 721.00 1min IFFT-parameters, enhancement factor, iprint* According to the link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html how should I change this file. With Regards M. SAJJAD ___ 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] error in optimization
You can try changing the IFFT parameters in case.in0 according to the info at the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html On 5/25/2013 11:55 PM, Muhammad Sajjad wrote: Dear Wien2k Members I am performing optimization of a ternary alloy. I used the values -5, 0 and 5. for the first two values, it runs quite well but occurs in the third value and it is *ERROR status in OPT1_vol___5.0 > stop error XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END* One more information that I used the command */runsp_lapw -cc 0.1 -in1new 2 -i 40/* in edit optimize.job. Can someone please let me know why this error appears and what is its solution? Wit thanks in advance M. Sajjad ___ 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
