Hi, I am using siesta 1.3f1.
Has anyone experience seg. faults when setting the DM.Tolerance to 1.0E-7? This is reproducible on different machines. Also, in simple tests I've encountered the following error in the SCF cycle. siesta: WARNING: Qtot, Tr[D*S] = 8.000000 0.000000 This error seems to be machine dependent but goes away when I lower the DM.Tolerance from 1.0E-6 to 1.0E-5. Bests, -- Nichols A. Romero 4-133 ESB, MC 704 508 East Michigan Avenue 1110 West Green Street Apartment 12 Urbana, IL 61801-3080 Urbana, IL 61801-5176 (217) 333-6108 (217) 417-5210
