Zhiwei Li

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

Dear Kay, Yes, I have set ulimit -Ss unlimited. My compilers are: 1) GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 and 2) ifort (IFORT) 2021.7.1 20221019 with mkl They both have the same problem. Have you set tjr to .true. ? In my input file above this parameter was commented out! best, Zhiwei

Dear Kay, Thanks for your help. The problem should be setting tjr to .true. my setting with tjr to .false. and tbdip to .true. works fine. following is me elk.in file maxthd1 -4 !epsengy !0.0000001 !epspot !0.0000001 tasks 0 110 115 15 beta0 0.01 betamax 0.1 mixtype 1 xctype 3 spinsprl .true. ! spin spiral q-vector in lattice coordinates vqlss 0.5 0.4383 0.5 ! fairly large cut-off required rgkmax 8.5 gmaxvr 14.0 fsmtype -2 mommtfix 2 1 -0.30782174 -0.20680084 0.197178056 2 2 -0.26222206 0.26222206...