Hello Amal Yassin,
I believe the problem in your fdf file is the “#” symbol at the beginning of
the line “%endblock LatticeVectors”. The “#” symbol commented out this line,
making the lattice vectors block incomplete, causing the error you’ve seen.
But there’s another problem too. In the atomic coordinates block, floating
point values should use the decimal point "." instead of the comma ",”. After
replacing all commas with decimal points, and deleting the “#” symbol mentioned
above, I can run this file normally on my system.
Best Regards,
Li Jian
发件人: siesta-l-ow...@uam.es <siesta-l-ow...@uam.es> 代表 Amal Yassin
发送时间: 2022年9月21日 18:24
收件人: siesta-l@uam.es
主题: [SIESTA-L]
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
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