<div dir="ltr"><div><div>Dear WIEN 2K users and Prof Blaha,<br>We are doing EOS calculations
(Energy versus Volume) of a 5d late transition metal using spin
orbit (SO) interaction. There is no problem upto 25% compression, but
beyond this compression the energy value suddenly drops to a very low
value. When we checked the corresponding SCF file, we found that the scf
file has converged and there is no warning in the scf file, but
"TOTAL VALENCE CHARGE INSIDE UNIT CELL" is not equal to "NUMBER OF
ELECTRONS". Please note that in the calculations without spin orbit
interaction there is no such problem for the same system.<br>
I would like to mention that I have gone through the related previous
questions and their answers on registered users site. I will be highly
obliged if you could kindly spare some time to help me in this problem.<br></div>Thanks in advance<br></div>V Mishra<br><div><br></div></div>