SHIVAM

hi guys, I am just another beginner in elk code, i tried to calculate band structure for Sb1.95Cu0.05Te3. Whenever i made doping supercell i got the Warning and process seemed to slow down I even tried mpirun to divide the process in multiple clusters but it comes even more slower than normal running when i tried it with normal non-dopant materials. i tried highq .true. and changing rgkmax but it does not permanently solve the problem instead the program stops after a while the sample is Sb1.95Cu0.05Te3...

Dear Users, Can you please tell me how to calculate task '0' for doped sample? What to add in elk .in file if we want to see the effect of magnetic field because bfieldc is not working for copper.

I tried running, $cif2cell -p elk -f '/home/shivkmr/project/pcfo/PCFO_N.cif' for getting GEOMETRY.OUT from cif file i got the error ***Error: cell setup: CIF file contains neither space group symbols nor space group number. I can't understand why it does that, When the spacegroup is clearly mentioned in cif files it may be something related to FullProf , I got the cif from doing Retveild Refinement in FullProfSuite

Thank you sir, I meant exactly what you thought, i took first column of BANDLINES.OUT as xtics and plotted the band structure using gnuplot using command like this. set xtics ("G" value, "X" value, "L" value) set grid replot regards shivam

Hello guys! i wanted to know if is there any way to plot high symmetry directions like Gamma point ,L point, X point etc to the band structure graph . i know how to use plot1d and use gnuplot to plot the band structure ,but i can't find a way to plot high symmetry lines along k-axis. thanks Shivam