[Wien] Optical graph of spin polarized system
Dear all, I am doing spin polarized calculation of a half metal compound. My question is For optical properties, when we do step addjoint-updn_lapw what does it means? Does it combine the plot for both spin-up and spin-down? Can we represent the plot of real and imaginary parts for spin-up and spin-down separately? Or one plot which we get includes both spin-up and down? Regards,Junaid___ 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] x symmetry problem
Dear All, my struct file includes 2 atoms I do Initialization step on WIEN2k (2009) and it is ok I do again the same step on WIEN2k-11.1 , I have this problem : *when runing x symmetry, this message is shown: 2 missing * I understood that the second atom is not found , even it is eliminated from struct.file what can I do ? Thank in advance Best ___ 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] x symmetry problem
If you search the mailing list archive, you should find that the error is commonly caused by rounding problems in the atomic positions: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07944.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06624.html If you send the struct file, someone might be able to help you further. On 4/4/2015 8:26 AM, ben amara imen wrote: Dear All, my struct file includes 2 atoms I do Initialization step on WIEN2k (2009) and it is ok I do again the same step on WIEN2k-11.1 , I have this problem : *_when runing x symmetry, this message is shown: 2 missing _* I understood that the second atom is not found , even it is eliminated from struct.file what can I do ? Thank in advance Best ___ 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
