Do you really want an excited state (SpinPolarized true; SingleExcitation true) ? Perhaps you should first try to converge the ground state with SpinPolarized false and SingleExcitation false. ----- Original Message ----- From: Giacomo Giorgi [mailto:[email protected]] To: [email protected] Sent: Thu, 14 Jun 2012 04:50:44 +0100 Subject: [SIESTA-L] problem in converging HOH2C-CH2OH
> 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") > > --- Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Straße 1 D-40237 Düsseldorf Handelsregister B 2533 Amtsgericht Düsseldorf Geschäftsführung Prof. Dr. Jörg Neugebauer Prof. Dr. Dierk Raabe Prof. Dr. Martin Stratmann Dr. Kai de Weldige Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 -------------------------------------------------
