Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations
If you haven't already done so, I suggest looking at and comparing slides 76 and 77 in the WIEN2k presentation "Relativistic effects, non-collinear magnetism (NCM)", which can currently be found at http://www.wien2k.at/onlineworkshop/ Of note, "sp" should be added under the magnetic case on slide 78 so that it looks like slide 21 in the the file at http://www.wien2k.at/events/ws2008/talks/Laskowski-SO-NCM.pdf On 10/18/2016 8:39 AM, Abderrahmane Reggad wrote: Dear wien2k users I have checked many discussions about the difference between the SP and the non SP calculations and I didn't find a sufficient explanation that removes the ambiguity . So I want to know the difference between the 2 calculations at the level of imput and results for a non magnetic system and for a magnetic one. Best explanation I foud up to now is the following link: http://www.southampton.ac.uk/assets/centresresearch/documents/compchem/DFT_L10.pdf Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Parallel LAPW1 Error
Dear wien2k users and developers, I am facing an LAPW1 error while doing single point calculation. While initialize my calculation interactively I encounter with small G-max warning so I increased it to higher value. As the lapw1 crashed again and again at the very first step so I initialize the calculation by constructing the case.struct file using GUI but faced the same error. I have attached error files and case.struct files below. Any suggestions regarding the above mentioned error would be highly appreciated. Kind Regards, Paresh Chandra Rout Graduate student Indian Institute of Science Education and Research Bhopal ___ 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] About the Ueff in the the SIC approximation
Of course one can use U and J, instead of an U_eff ~ U-J. But then you have 2 parameters Please restrict J to physical meaningful values (~ 1 eV). Am 18.10.2016 um 18:03 schrieb Hemza Kouarta: Hi, I m working on some correlated system based on iron, and I m varying the U with the SIC approximation. As I see the J is taken always 0,and Ueff equal to the U we take, but in the first test I did : if we take the same U with different J ,the results will be different (especially the magnetic moment and the orbital moment). Did that mean that the code read the J in some subroutines. Note:I didn't change any thing in the calculation,just the J,all the others (kpionts,rkmax) are the same. ___ 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 -- -- 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/staff/tc_group_e.php -- ___ 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] About the Ueff in the the SIC approximation
Hi, I m working on some correlated system based on iron, and I m varying the U with the SIC approximation. As I see the J is taken always 0,and Ueff equal to the U we take, but in the first test I did : if we take the same U with different J ,the results will be different (especially the magnetic moment and the orbital moment). Did that mean that the code read the J in some subroutines. Note:I didn't change any thing in the calculation,just the J,all the others (kpionts,rkmax) are the same. ___ 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] What's the difference between the spin-polarized and the non spin-polarized calculations
Dear wien2k users I have checked many discussions about the difference between the SP and the non SP calculations and I didn't find a sufficient explanation that removes the ambiguity . So I want to know the difference between the 2 calculations at the level of imput and results for a non magnetic system and for a magnetic one. Best explanation I foud up to now is the following link: http://www.southampton.ac.uk/assets/centresresearch/documents/compchem/DFT_L10.pdf Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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
