<html dir="ltr"><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body style="font-size: 10pt; font-family: Arial; background-image: none; background-repeat: repeat; background-attachment: fixed;">​dear users <br><br>I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d for Mn, Zr and As respectively. When i run the program the charge fluctuates around 0.02 for more than 1000 iterations and finally do not converge (I stop it). I change all of the initial parameters like: RKmax, Rmt, k-point, mixing factor and E-cut-off several times but it dos not fix.But when i change the lattice parameter from 6.04 to 6.08 or 5.98 Angstrom the charge converged rapidly. Now what is the cause of this behavior? <br><br></body></html>