Hi, I'm using SolutionMethod OrderN to run MD relaxation on a system with more than 100 atoms in the unit cell. I always get error in just the first iscf, "iscf = 1". Part of errors are attached below:
cgwf: iter = 16 grad = -506.571784 Eb(Ry) = -96.791642 cgwf: iter = 17 grad = -292.179867 Eb(Ry) = -98.231035 cgwf: iter = 18 grad = -230.300477 Eb(Ry) = -99.899741 cgwf: iter = 19 grad = -676.857404 Eb(Ry) = -103.048981 cgwf: iter = 20 grad = -1039.704945 Eb(Ry) = -109.309868 cgwf: iter = 21 grad = -984.257453 Eb(Ry) = -116.826989 cgwf: iter = 22 grad = ****************** Eb(Ry) = -10080.357584 cgwf: iter = 23 grad = ****************** Eb(Ry) = ************** cgwf: iter = 24 grad = NaNQ Eb(Ry) = ************** cgwf: CG tolerance reached denmat: qtot (before DM normalization) = -NaNQ ordern: qtot (after DM normalization) = -NaNQ siesta: iscf = 2 Eharris(eV) = -NaNQ E_KS(eV) = -NaNQ dDmax = NaNQ ordern: enum = 376.0000 cgwf: iter = 1 grad = -NaNQ Eb(Ry) = NaNQ cgwf: CG tolerance reached denmat: qtot (before DM normalization) = NaNQ ordern: qtot (after DM normalization) = NaNQ siesta: iscf = 3 Does anybody know what the errors come from? If anybody ran OrderN before, could I have a sample of your .fdf files? Thanks a lot, Tao Jiang
