diff --git a/src/sirius_interface.F b/src/sirius_interface.F index 2eb1b18b1a..dcdbe6fc9c 100644 --- a/src/sirius_interface.F +++ b/src/sirius_interface.F @@ -700,10 +700,11 @@ SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_ CALL sirius_get_energy(gs_handler, 'total', etotal) energy%etotal = etotal - ! extract entropy + ! extract entropy (TS returned by sirius is always negative, sign + ! convention in QE) etotal = 0.0_C_DOUBLE CALL sirius_get_energy(gs_handler, 'demet', etotal) - energy%entropy = etotal + energy%entropy = -etotal IF (calculate_forces) THEN CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)