diff --git a/ash/interfaces/interface_GPAW.py b/ash/interfaces/interface_GPAW.py index 83fad7ece..2e693a68e 100644 --- a/ash/interfaces/interface_GPAW.py +++ b/ash/interfaces/interface_GPAW.py @@ -41,12 +41,17 @@ def __init__(self, printsetting=False, printlevel=2, numcores=1, label="gpaw", f if gridpoints is None: print("No gridpoints provided. Example: gridpoints=(24,24,24) Exiting") ashexit() - if basis is None: - print("No basis provided. Exiting") + if mode == "lcao" and basis is None: + print("Mode is LCAO but no basis provided. Exiting") ashexit() if mode is None: print("No mode provided. Example: mode=\"fd\" or mode=\"PW(200)\" or mode=\"lcao\" Exiting") ashexit() + + #Setting basis to None if not lcao + if mode != "lcao": + self.basis=None + self.functional=functional self.nbands=nbands self.gridpoints=gridpoints