Hi all! I am running a slab calculation with VDW-DF-OBK8 funtional. I ran it in two different version, 6.1 (without libXC) and 6.1 (with libXC), and the energies, forces and eigenvalues are diferent between them. 6.1 (without libXC): Total force = 0.008743 total energy = -21652.60047616 Ry VBM = -1.3510 eV CBM = 0.2043 eV Egap = 1.5553 eV
6.1 (with libXC): Total force = 0.024032 total energy = -21630.77403542 Ry VBM = -1.2745 eV CBM = 0.3095 Egap = 15840 eV I compiled 6.3 with and without libXC and the difference is the same. Also, I tried with PBE, PBESOL, HSE and PBE0 functionals and the diference for this functionals are negligible. Could be possible VDW-DF-OBK8 is wrong in QE or XC library? Regards Lucas Lodeiro Universidad de Chile
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