Dear Siesta users, I am adding (and subtracting) charges from a silicon QD and I am experiancing the following problems. With both siesta 3.1 and 3.0 i use:
SpinPolarized .true. FixSpin .true. TotalSpin 1.0 MeshCutoff 256 Ry MeshSubDivisions 6 NetCharge -1.00 DM.MixingWeight 0.001 DM.Tolerance 1.d-4 DM.NumberPulay 7 SolutionMethod Diagon DM.NumberKick 12 DM.KickMixingWeight 0.04 ElectronicTemperature 300 K With Siesta 3.1 I reach convergence but the program crashes when it has to output the wavefunction (I use: COOP.write .true.) With Siesta 3.0 I not always reach convergence because the flags DM.NumberKick and DM.KickMixingWeight are like ignored (they are read but the scf cicles are like if they wheren't there) but when the convergence is reached the wavefunctions are outputted succesfully. Removing a charge seems to be more difficult than adding one (self consitency more difficult to rach), for this reason I say I not always reach convergence (an explanetion on how siesta charges systems, or a referance would be much appreciated). I would like to know is someone else has experianced my same problem with version 3.1 and If version 3.0 allready has the flags DM.NumberKick and DM.KickMixingWeight working. Thank you very much in advance, Luigi.
