Zhiwei Li

Dear Kay, Thank you for your test. I made some further calculations using your settings and your results is reproduceable. However, when I turn on dft+u with the following set: dft+u 1 4 1 2 5 The magnetic moments will start from the c-axis direction and relax to the ab-plane direction in the end with about 10 T external field. Best regards, Zhiwei

Hi ELK users and developers, I am trying to calculate the Mn3Si2Te6 compound under external magnetic field. To do this, I made the setting in my elk.in file bfieldc: 0 0 B with reducebf=1.0 B is the desired external magnetic field. My intention is to see the evolution of the noncollinear magnetic structure with B along the c-axis. Therefore, I used the source-free version of the code with PBE settings: nosource=.true. and sxcscf=1.14 Also, a small random field (much smaller than B) within the muffin-tin...

Dear Kay, Can you, please, post here the other output comands related to Ultra-long calculations? For example: how to output 2D charge/magnetization density map? best, Zhiwei

Dear Jerry, Have you figured it out? How is it working? Can you please explain how to work it out in some detail? Another question is: Is it complex spherical harmonics that ELK give us in the PDOS file? or is it real/tesseral spherical harmonic projections in the PDOS file? Best, Zhiwei

Dear elk developers and users, I have some questions regarding the sign of the calculated EFG tensor. I made calculations on BaFe2Se2O and FeNb3S6 systems. The experimentally found Vzz are both positive while my calculations result in negative values. I have checked with VASP, which gives the correct sign and similar absolute values. Can anyone please check if everything was correctly coded? Best, Zhiwei

Dear Markus, Very interesting post. It would be great if you can post your make.inc file or if you have time to write a command by command explanation on how to compile elk from a pristine system, say Ubuntu for example, including prepare all the needed libaries which can be very over welcoming for a begainer. Best, Zhiwei

Dear Kay, Thanks for your effort fixing this problem. Really helps a lot! best, zhiwei

Dear Kay, I tried with tjr=tbdip=false, it worked OK. with tjr=false and tbdip=true, it worked OK too. with tjr=true and tbdip=false, then it worked also OK. But, the problem appears when setting both tjr and tbdip to true. Best, Zhiwei