You have not supplied with an output, so it really is hard to have an idea of what is going wrong. My initial guess is your MixingWeight. It is very small, try increasing it to, say 0.1 or 0.05.
Another thing, where are your lattice vectors? Please check your output if not warnings are present? Kind regards Nick 2012/6/14 Giacomo Giorgi <[email protected]> > Dear all, > I find extremely strange the fact that a so small molecule > (ethylenic glycol) is impossible to be converged by using "standard" > pseudos taken from the database (LDA/CA) and DZP.... I increased the forces > up to (!!) 1.5 eV/Ang > and the DM.tolerance up to (!!) 1.d-1 ....but no way... I would like to > optimize the molecule to then calculate the IR spectra... > > Can you give me some ideas on how to fix the problem? > Thanks in advance, > > Giacomo > > > ************* > > SystemName C2-diol > SystemLabel C2-diol > > NumberOfAtoms 10 > NumberOfSpecies 3 > > %block ChemicalSpeciesLabel > 1 6 C > 2 8 O > 3 1 H > %endblock ChemicalSpeciesLabel > > PAO.BasisSize DZP > > XC.functional LDA > XC.authors CA > > MeshCutoff 400.0 Ry > > MaxSCFIterations 1000 > DM.MixingWeight 0.001 > DM.NumberPulay 3 > DM.Tolerance 1.d-1 #1.d-4 > > SolutionMethod diagon > > SpinPolarized true > #NetCharge +1 > LongOutput true > > SingleExcitation true > > ElectronicTemperature 1500 K > SCFMustConverge .true. > > WriteDM .true. > WriteEigenvalues .false. > DM.UseSaveDM .false. > WriteDenchar .true. > COOP.Write .true. > > PAO.EnergyShift 0.01 Ry > MD.TypeOfRun CG #FC > MD.FCDispl 0.02 Bohr > MD.RelaxCellOnly .false. > > > MD.NumCGsteps 1000 > MD.VariableCell false #true > MD.MaxForceTol 1.5 eV/Ang #0.05 eV/Ang > WriteForces true > WriteCoorCerius true > WriteCoorXmol true > WriteMullikenPop 1 > WriteMDXmol true > > UseSaveData false > > Diag.ParallelOverK true > > AtomicCoordinatesFormat NotScaledCartesianAng > %block AtomicCoordinatesAndAtomicSpecies > 0.000000 0.000000 0.000000 1 > 1.319934 0.000000 -0.466662 2 > 0.000000 0.000000 1.450000 1 > -1.319933 0.000000 1.916667 2 > 1.917044 0.000000 0.272229 3 > -0.513360 0.889165 -0.363000 3 > -0.513360 -0.889165 -0.363000 3 > -1.917045 0.000000 1.177778 3 > 0.513360 -0.889165 1.813000 3 > 0.513360 0.889165 1.813000 3 > %endblock AtomicCoordinatesAndAtomicSpecies > > > -- > * * * * * * * * * * * * * * * * * * * * * * * * * > * Giacomo Giorgi * > * Ph.D. * > * Dipartimento di Chimica e Istituto di * > * Scienze e Tecnologie Molecolari ISTM-CNR * > * Universita' degli Studi di Perugia * > * Via Elce di Sotto 8 06123 Perugia Italia * > * Tel: +39 075-5855618 Fax: +39 075-5855606 * > * E-mail: giac_at_thch.unipg.it * > * * * * * * * * * * * * * * * * * * * * * * * * * > > > > > > > "Oltre le illusioni di Timbuctu' > e le gambe lunghe di Babalu' c'era questa strada... > Questa strada zitta che vola via come una farfalla, > una nostalgia, nostalgia al gusto di curacao... > Forse un giorno meglio mi spieghero'..." > > (Paolo Conte, "Hemingway") > >
