[Wien] 回复： ERROR Iin using LDA

Thank you for your help.This problem only exists on gfortran. When i use ifort to compile Wien2k, LDA works well.Best wishes!Xiayuyang发自我的手机 原始邮件 发件人： Gavin Abo 日期： 2024年5月28日周二 下午1:28收件人： wien@zeus.theochem.tuwien.ac.at主题： Re: [Wien] ERROR Iin using LDA I think I found

[Wien] 回复： error in exercise 6(MgO surface slab)

run_lapw发自我的手机 原始邮件 发件人： "Rubel, Oleg" 日期： 2024年4月9日周二 傍晚5:23收件人： A Mailing list for WIEN2k users 主题： Re: [Wien] error in exercise 6(MgO surface slab)At which step (command) does the segmentation fault occur?> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:> > Caution: External

[Wien] 回复： error in exercise 6(MgO surface slab)

Dear Prof.Blaha,It is on my home computer with wien2k_23.And there is another error existing when i do the scf of GaAs following the guide of "wien2k + w2wannier+wannier90".I can't use LDA for initialization, and it will lead an error in scf calculation. But I can use PBE and WC.They perform

[Wien] Plot sp bandstructure

Dear all,In a spin polarized calculation, should i do both "x lapw1 -band -up"  and "x lapw2 -band -dn"  in spin up?Or just need to do "x lapw1 -band -up"?With regards!发自我的手机___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] 回复： Question in optimizing the position of a ferromagnetic material

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 "ru

[Wien] Question in optimizing the position of a ferromagnetic material

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