Hi to all Siesta Users.
I try to perform a geometry optimization of some atoms with Siesta, and
everything is a mess.
This is the *fdf file, can anyone take a look and tell me what is wrong in
the file to perform a geometry optimization of only the last 31 atoms.
Thanks in Advance.
# General system descriptors
SystemName fosfitos-optgeom-h18
SystemLabel fosfitos-optgeom-h18
Number_of_species 4
NumberOfAtoms 86
NetCharge +3
%block ChemicalSpeciesLabel
1 xx Y
2 x L
3 x M
4 xx F
%endblock ChemicalSpeciesLabel
# Spin defintion
SpinPolarized T
FixSpin T
TotalSpin 15.0
%block DM.InitSpin
1 +5.0
2 +5.0
3 +5.0
%endblock DM.InitSpin
# Basis definition
PAO.BasisSize DZP
PAO.EnergyShift 50.0 meV
%block PAO.Basis
xx 5 2.25014
n=3 2 2 E 14.23042 3.38062
3.78964 2.62819
1.00000 1.00000
%endblock PAO.Basis
# DFT, Grid, SCF
xc.functional GGA
xc.authors PBE
MeshCutoff 200.0 Ry # def 100 Ry
MaxSCFIterations 400
DM.MixingWeight 0.10 # def 0.250
DM.NumberPulay 8 # def 0
DM.Tolerance 0.1E-04 # def 0.1E-4
# Eigenvalue problem
SolutionMethod diagon # diagon or OrderN
ElectronicTemperature 300 K # Def 300 K, 1meV=11.6K
# Molecular dynamics and relaxations
MD.TypeOfRun cg
MD.NumCGsteps 200# geometry optimization
# Efficiency options
DirectPhi T
SaveMemory T
# Output options
WriteCoorInitial F
WriteMullikenPop 2
WriteCoorXmol T
WriteDenchar F
# options for saving reading
DM.UseSaveDM T # T = restart if DM
# Lattices, coordinates
AtomicCoordinatesFormat
NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
0.000300000 3.078600000 10.498600000 4
-2.665700000 7.696200000 10.498600000 4
2.666300000 7.696200000 10.498600000 4
0.000000000 0.000000000 9.860000000 2
-2.666000000 4.617700000 9.860000000 2
2.666000000 4.617700000 9.860000000 2
2.665700000 1.539100000 7.555200000 2
-0.000300000 6.156700000 7.555200000 2
-2.666300000 1.539100000 7.555200000 2
5.331700000 6.156700000 7.555200000 2
-5.332300000 6.156700000 7.555200000 2
0.000000000 9.235300000 9.860000000 2
-5.332000000 9.235300000 9.860000000 2
-2.666300000 10.774400000 7.555200000 2
5.332000000 9.235300000 9.860000000 2
2.665700000 10.774400000 7.555200000 2
1.407100000 3.890800000 11.681600000 3
-1.407100000 3.890800000 11.681600000 3
0.000000000 1.453600000 11.681600000 3
2.666000000 0.064600000 9.312800000 3
3.943000000 2.276500000 9.312800000 3
1.389000000 2.276500000 9.312800000 3
-1.258900000 -0.726800000 11.681600000 3
1.258900000 -0.726800000 11.681600000 3
-3.924900000 3.890800000 11.681600000 3
-2.666000000 6.071300000 11.681600000 3
3.924900000 3.890800000 11.681600000 3
2.666000000 6.071300000 11.681600000 3
0.000000000 4.682300000 9.312800000 3
-1.389000000 2.276500000 9.312800000 3
1.277000000 6.894100000 9.312800000 3
-1.277000000 6.894100000 9.312800000 3
-2.666000000 0.064600000 9.312800000 3
-3.943000000 2.276500000 9.312800000 3
5.332000000 4.682300000 9.312800000 3
6.609000000 6.894100000 9.312800000 3
4.055000000 6.894100000 9.312800000 3
-5.332000000 4.682300000 9.312800000 3
-4.055000000 6.894100000 9.312800000 3
-6.609000000 6.894100000 9.312800000 3
-1.258900000 8.508500000 11.681600000 3
-4.073100000 8.508500000 11.681600000 3
-2.666000000 9.299900000 9.312800000 3
1.258900000 8.508500000 11.681600000 3
0.000000000 10.688900000 11.681600000 3
-6.590900000 8.508500000 11.681600000 3
-5.332000000 10.688900000 11.681600000 3
-1.389000000 11.511800000 9.312800000 3
-3.943000000 11.511800000 9.312800000 3
4.073100000 8.508500000 11.681600000 3
2.666000000 9.299900000 9.312800000 3
6.590900000 8.508500000 11.681600000 3
5.332000000 10.688900000 11.681600000 3
3.943000000 11.511800000 9.312800000 3
1.389000000 11.511800000 9.312800000 3
0.000000000 0.000000000 11.199700000 1
-2.666000000 4.617700000 11.199700000 1
2.666000000 4.617700000 11.199700000 1
2.665700000 1.539100000 8.929500000 1
-0.000300000 6.156700000 8.929500000 1
-2.666300000 1.539100000 8.929500000 1
5.331700000 6.156700000 8.929500000 1
-5.332300000 6.156700000 8.929500000 1
0.000000000 9.235300000 11.199700000 1
-5.332000000 9.235300000 11.199700000 1
-2.666300000 10.774400000 8.929500000 1
5.332000000 9.235300000 11.199700000 1
2.665700000 10.774400000 8.929500000 1
-4.326171373 2.184353318 10.121928351 1
-3.164426309 -0.135203857 8.590546836 1
-1.436524016 -0.616471734 10.806227289 1
1.180804484 -0.622750779 10.791052500 1
2.591225455 -0.026408306 8.420540926 1
4.296581393 2.452157901 8.504020364 1
5.248833132 4.347073789 8.481712364 1
7.452484562 7.124381889 9.099483226 1
6.607275507 8.672536991 10.796826748 1
5.386293935 11.121509669 10.894262053 1
4.280095647 11.467893220 10.146129898 1
1.383872430 11.494575245 10.212620546 1
-1.129565180 11.495814182 10.174448436 1
-5.462202346 4.365030604 10.144898239 1
-6.694967982 6.633469675 10.169935543 1
-7.455458308 8.312509255 11.526272731 1
-5.679234351 11.371473304 12.154381123 1
-3.916202636 11.509168582 10.212397119 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
position 1 1.0 1.0 1.0
position 2 1.0 1.0 1.0
position 3 1.0 1.0 1.0
position 4 1.0 1.0 1.0
position 5 1.0 1.0 1.0
position 6 1.0 1.0 1.0
position 7 1.0 1.0 1.0
position 8 1.0 1.0 1.0
position 9 1.0 1.0 1.0
position 10 1.0 1.0 1.0
position 11 1.0 1.0 1.0
position 12 1.0 1.0 1.0
position 13 1.0 1.0 1.0
position 14 1.0 1.0 1.0
position 15 1.0 1.0 1.0
position 16 1.0 1.0 1.0
position 17 1.0 1.0 1.0
position 18 1.0 1.0 1.0
position 19 1.0 1.0 1.0
position 20 1.0 1.0 1.0
position 21 1.0 1.0 1.0
position 22 1.0 1.0 1.0
position 23 1.0 1.0 1.0
position 24 1.0 1.0 1.0
position 25 1.0 1.0 1.0
position 26 1.0 1.0 1.0
position 27 1.0 1.0 1.0
position 28 1.0 1.0 1.0
position 29 1.0 1.0 1.0
position 30 1.0 1.0 1.0
position 31 1.0 1.0 1.0
position 32 1.0 1.0 1.0
position 33 1.0 1.0 1.0
position 34 1.0 1.0 1.0
position 35 1.0 1.0 1.0
position 36 1.0 1.0 1.0
position 37 1.0 1.0 1.0
position 38 1.0 1.0 1.0
position 39 1.0 1.0 1.0
position 40 1.0 1.0 1.0
position 41 1.0 1.0 1.0
position 42 1.0 1.0 1.0
position 43 1.0 1.0 1.0
position 44 1.0 1.0 1.0
position 45 1.0 1.0 1.0
position 46 1.0 1.0 1.0
position 47 1.0 1.0 1.0
position 48 1.0 1.0 1.0
position 49 1.0 1.0 1.0
position 50 1.0 1.0 1.0
position 51 1.0 1.0 1.0
position 52 1.0 1.0 1.0
position 53 1.0 1.0 1.0
position 54 1.0 1.0 1.0
position 55 1.0 1.0 1.0
position 56 1.0 1.0 1.0
position 57 1.0 1.0 1.0
position 58 1.0 1.0 1.0
position 59 1.0 1.0 1.0
position 60 1.0 1.0 1.0
position 61 1.0 1.0 1.0
position 62 1.0 1.0 1.0
position 63 1.0 1.0 1.0
position 64 1.0 1.0 1.0
position 65 1.0 1.0 1.0
position 66 1.0 1.0 1.0
position 67 1.0 1.0 1.0
position 68 1.0 1.0 1.0
%endblock GeometryConstraints
--
Walter Alberto Cañón Mancisidor
Químico, Licenciado en Química
Candidato a Doctor en Química
Laboratorio de Magnetismo Molecular
Facultad de Ciencias Químicas y Farmacéutica
Universidad de Chile
Tel: 56 (2) 978-2987
[email protected]
