Dear Siesta Users
I make run to carbone nanotube armchair, but i find an error, can anyone
helle me to solve this error? ( I added also fdf file here)
FDF module: fdf_bline: block_fdf structure not initialized
File: fdf.F90
Line: 2803
*************************************************************
STOP Stopping Program
FDF file:
SystemLabel arm
NumberOfAtoms 12
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
25.000 0.0 0.0
0.000 2.50108130 0.0
0.0000 25.0 0.0
#%endblock LatticeVectors
#%block LatticeParameters
# 7,476200 7,476200 2,464300 90,000000 90,000000 120,000000
#%endblock LatticeParameters
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0,776200000 0,500000000 0,000000000 1
0,813800000 0,706100000 0,000000000 1
0,776200000 0,776200000 0,500000000 1
0,607700000 0,813800000 0,500000000 1
0,500000000 0,776200000 0,000000000 1
0,293900000 0,607700000 0,000000000 1
0,223800000 0,500000000 0,500000000 1
0,186200000 0,293900000 0,500000000 1
0,223800000 0,223800000 0,000000000 1
0,392300000 0,186200000 0,000000000 1
0,500000000 0,223800000 0,500000000 1
0,706100000 0,392300000 0,500000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 50 meV
SolutionMethod diagon
PAO.SplitNorm 0,150000
XC.functional LDA
XC.Authors PZ
SpinPolarized false
MeshCutoff 300,000000 Ry
%block kgrid_Monkhorst_Pack
10 0 0 0.0
0 1 0 0.0
0 0 10 0.0
%endblock kgrid_Monkhorst_Pack
MD.MaxForceTol 0,0050000 eV/Ang
MD.InitialTimeStep 1
MD.FinalTimeStep 1
MD.LengthTimeStep 1 fs
MD.NumCGsteps 0
MD.TypeOfRun CG
DM.MixingWeight 0.02
WriteCoorXmol true
WriteMDXmol true
WriteMullikenPop 1
DM.NumberPulay 5
ElectronicTemperature 300,000000 K
MaxSCFIterations 500
DM.Tolerance 1.d-5
SolutionMethod diagon
TS.WriteHS true
DM.UseSaveDM true
UseSaveData true
MD.UseSaveXV true
MD.UseSaveCG true
%block BandLines
1 0.0 0.0 0.0 \Gamma
50 0.0 0.0 0.5 X
100 0.0 0.0 0.0 \Gamma
%endblock BandLines
%block ProjectedDensityOfStates
-30.00 20.00 0.2 1000 eV
%endblock ProjectedDensityOfStates
%block PAO.basis
C 3 .35201
n=2 0 2 E 50.37145 5.22551
5.43077 3.08484
1.00000 1.00000
n=2 1 2 E 13.53326 6.81234
6.83094 3.01366
1.00000 1.00000
n=2 2 1 E 110.78225 .01065
5.04748
1.00000
%endblock PAO.basis
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
