[Wien] Sudden lowering of energy in EOS in SO at V = 0.7V0

Dear WIEN 2K users and Prof Blaha, 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

[Wien] TOTAL VALENCE CHARGE INSIDE UNIT CELL is not equal to NUMBER OF ELECTRONS in SO calculation

Dear WIEN 2K users and Prof Blaha, We are doing EOS calculations (Energy versus Volume) of a late transition series element 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

[Wien] Such a vast difference in two values of K’ for the same case.

I have basically two questions to ask. I will 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 go through the following two queries. 1.) I was doing c/a optimization

[Wien] Some confirmation regarding SO calculation

in most cases. For E-tot (volume optimization, or comparison of two structures) it may not be enough. Emax in case.inso is only for printint (or DOS). In the end it is always the same: TEST it yourself for your specific system and propertiy. Am 29.02.2012 13:23, schrieb Vinayak Mishra

[Wien] Some confirmation regarding SO calculation

Dear WIEN 2K users and Dr Blaha, I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) calculation of an element. And I want some small confirmation here. For this I have done the normal SR calculation. After this, in order to include SO effect I invoke the command