Re： [Wien] DOS is in negative region but the fermi energy is 1.9

[姜小婉 姜]

hello,
     What value is EMAX in your file case.int? Maybe you should make it larger.
  Good Luck!
   hongxia

NAJMEH SOLTANI <naj23s at yahoo.com> 写道：
    Hello all,
  I performed a new calculation for rhombohedral structure. first, I ran optimize program and plotted energy versus volume and I assume c/a according to my first experimental datas, then I calculated the lattice parameters according these two equation: v = radical(3)*a*a*c/3  (which is the volume of one third of hexagonal structure) and c/a. With assumption that this equillibrum volume is constant, I again ran optimize and this time I plotted energy versus c/a. at last, alot of diference in lattice parameters occured. when I  ploted DOS, All of my densities were lower than zero and there was not any fermi line because according to qtl it should be at 1.9 . also, the f contribution of La was very low. I had to say that in case.in1, I put 0.9 instead of 0.3 to overcome ghoast bands. I don't know where the error occured. 
  I'm so appreciated to recieve your answers.
  Regards,
  Najmeh
   
    
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