Dear Siesta,
I'm trying to run a two crossed nanotube (14,0) calculation with ~672
atoms and diagonal solution method (the full input fdf-file below).
Getting the following error with a computer that should have plenty of
memory (10GB) and with Siesta 2.02
I tested additionally taking either of the nanotubes away (taking half
of the coordinates away from the fdf file) and that was no problem.
Also tried orderN but got crap.
Any help would be appreciated,
terveisin, Markus
======OUTPUT BEGINS==========================
siesta: ==============================
Begin CG move = 0
==============================
outcell: Unit cell vectors (Ang):
50.000000 0.000000 0.000000
0.000000 25.941936 0.000000
0.000000 0.000000 25.941936
outcell: Cell vector modules (Ang) : 50.000000 25.941936 25.941936
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 33649.2009
InitMesh: MESH = 432 x 240 x 240 = 24883200
InitMesh: Mesh cutoff (required, used) = 200.000 206.314 Ry
* Maximum dynamic memory allocated = 920 MB
stepf: Fermi-Dirac step function
Fermid: Iteration has not converged.
Fermid: qtot,sumq= 2687.9999999999736 NaN
Fermid: Iteration has not converged.
Stopping Program from Node: 0
======INPUT BEGINS==========================
SystemName 2 (14,0) crossed Carbon Nanotubes
SystemLabel nanotube
NumberOfAtoms 672
NumberOfSpecies 1
WriteCoorXmol T
PAO.BasisType split
PAO.BasisSize SZP
PAO.EnergyShift 50 meV
#Diag.DivideAndConquer F
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
LatticeConstant 1.000000 Ang
%block LatticeVectors
50.000000 0.000000 0.000000
0.000000 25.9419355 0.000000
0.000000 0.000000 25.9419355
%endblock LatticeVectors
%block kgridMonkhorstPack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgridMonkhorstPack
MeshCutoff 200.0 Ry
XC.functional GGA
XC.authors revPBE
MaxSCFIterations 500
SolutionMethod Diagon
MD.TypeOfRun CG
MD.NumCGsteps 0
MD.UseSaveXV T
MD.UseSaveCG T
AtomicCoordinatesFormat NotScaledCartesianAng
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--
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