1 We expect only on nontrivial stretch mode close to 4161 1/cm. 2 supercell geometry: cubic lattice with a=5 Ang. H2 molecule are decoupled, since Siesta gives same total energy independent of Rotation normal to bond, 3 fcbuild and vibrator give 3 nontribal modes. w1=3354 1/cm w2=1045 1/cm w3=1045 1/cm actually, w2 and w3 should be vanish!
so what's wrong? Thank you.
h2.fdf
Description: application/vnd.fdf
FC.fdf
Description: application/vnd.fdf
H2.vectors
Description: Binary data
h2-siesta.fdf
Description: application/vnd.fdf
