Dear SIESTA user,
I already sent this email but I did not receive any answer, hopefully this
time.
I have a problem with relaxing a slab containing 447 atoms, I run it using
64 processors but it always stops after first "CG move" without any error.
the last lines in the OUTPUT file are these:
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446 10.093 0.143 0.584 1.801 1.805 1.863 1.805 1.801 -0.029
-0.019 -0.029 -0.019 -0.029 0.163 0.092 0.163
mulliken: Qtot = 2936.000
* Maximum dynamic memory allocated = 315 MB
siesta: ==============================
Begin CG move = 1
==============================
outcell: Unit cell vectors (Ang):
19.727538 0.000000 0.000000
-9.863769 17.084549 0.000000
0.000000 0.000000 26.000000
outcell: Cell vector modules (Ang) : 19.727538 19.727538 26.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 8762.9383
New_DM. Step: 2
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
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in stderr file I can see this error :
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NOTE: orbital pair 4609 4488 (at least) is multiply connected.
NOTE: Harmless for Gamma calculations, except if a COHP analysis is
intended.
--------------------------------------------------------------------------
mpiexec noticed that process rank 60 with PID 482517 on node compute-5-12
exited on signal 11 (Segmentation fault).
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I am wondering if any body could help me to solve this problem.
The fdf file is also is like this:
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NumberOfAtoms 446
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 46 Pd
%endblock ChemicalSpeciesLabel
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
MeshCutoff 250. Ry
PAO.EnergyShift 0.005 Ry
LatticeConstant 1.00 Ang
%block LatticeVectors
19.727538 0.000000 0.000000
-9.863769 17.084549 0.000000
0.000000 0.000000 26.000000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
I've removed this part to make it shorter!!!!!!!!!!!!!
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized .false.
xc.functional LDA
xc.authors CA
SolutionMethod diagon
MaxSCFIterations 90
MD.TypeOfRun CG
DM.MixingWeight 0.02
DM.Tolerance 1.d-4
MD.MaxForceTol 0.04 eV/Ang
MD.NumCGsteps 200
DM.NumberPulay 4
ElectronicTemperature 300.0 K
WriteXML .false.
SlabDipoleCorrection .true.
MD.VariableCell .false.
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
WriteWaveFunctions .true.
WriteMullikenPop 1
WriteDenchar .true.
COOP.Write .true.
WriteMDhistory .true.
WriteMDXmol .true.
SaveElectrostaticPotential .true.
SaveNeutralAtomPotential .true.
SaveTotalPotential .true.
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Thanks alot
