Dear All, cp2k with BLYP and GTH is actually doing fine with VDOS (see below why: don't be angry)... In order to figure out what happened with my calculation, I finish one of the cp calculation for comparison, then I just realized I have ever made a change in my input file to calculate the oxygen VDOS. I forgot changing it back.... PS: to do a calculation with full electron, the OT needs more steps to converge...Using the similar input as the GPW+GTH calculation would lead to the temperature change a lot (probably because the electron at some steps don't converge to ground state). After using 200 steps CSVR and 1000 step Nosewith more OT steps, it seems work fine. Any comment? cheers Sincerely, Yunfeng