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")
