Hello SIESTers, I want to calculate the infrared spectrum using vibra package (fcbuild+vibrator).
My system is an organic crystal with 136 atoms. I am having the problems bellow: 1-) When using supercell=1 (SuperCell_1=1, SuperCell_2=1, SuperCell_3=1), I got 3672 atoms and the SIESTA run stops with: ordern: enum = 10368.0000 chkdim: ERROR: In iolwf, dimension nbasis = 34776. It must be exactly 1288 Stopping Program from Node: 0 chkdim: ERROR: In iolwf, dimension nbasis = 34776. It must be exactly 1288 Stopping Program from Node: 4 2-) When using fcbuild with no supercell (SuperCell_1=0, SuperCell_2=0, SuperCell_3=0) I got in the output: ... cgwf: iter = 103 grad = -257935.103783 Eb(Ry) = -6375.731952 cgwf: iter = 104 grad = -1939049.279754 Eb(Ry) = -6467.950266 cgwf: iter = 105 grad = ****************** Eb(Ry) = -509285.740165 cgwf: CG tolerance reached denmat: qtot (before DM normalization) = -7122.0789************ ordern: qtot (after DM normalization) = 384.0000 ... ordern: enum = 384.0000 cgwf: iter = 1 grad = ****************** Eb(Ry) = ************** cgwf: WARNING: E. increased; resetting CG cgwf: iter = 2 grad = -30.914791 Eb(Ry) = ************** ... iesta: iscf = 6 Eharris(eV) = -15952.3269 E_KS(eV) = -15950.5079 dDmax = 1.9173 ordern: enum = 384.0000 cgwf: iter = 1 grad = -Infinity Eb(Ry) = ************** cgwf: iter = 2 grad = NaN Eb(Ry) = NaN cgwf: iter = 3 grad = NaN Eb(Ry) = NaN cgwf: iter = 4 grad = NaN Eb(Ry) = NaN ... []'s, Camps
