Re: [Wien] 回复： Question in optimizing the position of a ferromagnetic material
28.03.2024 11:13, harri...@sjtu.edu.cn wrote: In addition, scf will stop at cycle 40.In this case,what should i do. If you make runsp_lapw -h or run_lapw -h this outputs all the available parameters and defaults, in particular -i NUMBER -> max. NUMBER (40) of iterations So, you are to make -i 100 or how-many-you-want after run_lapw. > you mean i need to have a lower accuracy in minization? Yes, he does. Best wishes, Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] 回复： Question in optimizing the position of a ferromagnetic material
Dear Prof.Blaha,Thanks for your reply.The reason i use Rkmax 9.5 is that i use the method in Density Function Theory and Family of (L)Apw-methods to get a proper parameters.It is only 9.5 that can satisfy with 0.0001Ry accuracy.So you mean i need to have a lower accuracy in minization?In addition, scf will stop at cycle 40.In this case,what should i do.Best wishes!Harriron发自我的手机 原始邮件 发件人： Peter Blaha 日期： 2024年3月28日周四 下午2:49收件人： wien@zeus.theochem.tuwien.ac.at主题： Re: [Wien] Question in optimizing the position of a ferromagnetic materialFirst of all:I hope you have done KFe2As2 bulk first.Since it contains Fe, it could be that it is magnetic (FM or AFM ? check literature) and one should use runspCheck out if a magnetic moment persists, this answers your question if you should use run or runspWhy do you initialize with RKMAX=9.5 ??? This is not necessary but slows down the calculations by a factor of up to 100 !!!Use: init -prec 1 (for a reasonable accuracy) or 2 (for very good convergence, which I would use only at the very end once the surface is fully relaxed)For a magnetic surface it is not unusually that the scf needs many cycles (depending on your case even 100 or so), and the minimization may take several hundreds of cycles (therefore one does it with low RKMAX and fewer k-points).Am 28.03.2024 um 06:34 schrieb harri...@sjtu.edu.cn:> Dear all,> I am doing the optimization with the surface slab of KFe2As2.> When i use "run_lapw",it can be convergent with fc 20 in 21 cycles.> And when i use "runsp_lapw",it doesnt converge in fc 20.> > I would like to know if spin polarization calculation is necessary for > optimization.> They both do the initialization.> "Init_lapw -b -vxc 13 -ecut -10 -rkmax 9.5 -numk 100 -fermit 0.002"> > "Init_lapw -b -vxc 13 -ecut -10 -rkmax 9.5 -numk 100 -fermit 0.002 -sp"> With regards.> Harriron> > > 发自我的手机> > ___> 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 ViennaPhone: +43-1-58801-165300Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.atWWW: http://www.imc.tuwien.ac.at-___Wien mailing listWien@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH 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
