[QE-users] A puzzle about the conflict between QE and vasp

Hello! I'm doing some calculation on relaxation of HCHO adsorbed on (TiO2)10 cluster. When I calculated them with pwscf, I found the energy of one structure is 1eV lower than the other one. It seems this result didn't agree with earlier report in crystal TiO2. I calculated them with

[QE-users] A question about SCF cycles and BFGS steps during relaxation calculation

I do a relaxation about titanium oxide clusters with 22 atoms using QE. I found the number of SCF cycles in the .out file is changed all the time, but the number of BFGS steps is changed far slower than the number of SCF cycles during the relaxation process, in fact, the number of SCF cycles is