[Wien] QTL-B VALUE

arnaud.vasseur at caramail.com arnaud.vasseur at caramail.com
Mon Sep 6 09:38:44 CEST 2004


Dear Wien users. I am doing slab calculation on MoO3 (100) surface generated from the orthorhombic (Pnma) MoO3 structure. My slab has the P 21/m (unique axis C) symmetry. When I perform scf calculation I get the following message: QTL-B VALUE EQ. 1.92245 !!!!!!!!!!. Is this mean that I have ghost bands? Or I have to add local orbital as suggested by the manual? Can some one give me a hint please? A. vasseur




More information about the Wien mailing list