Hi, Have you tried the default settings for these two below ?
Diag.DivideAndConquer .true. Diag.NoExpert .false. Regards, Roberto On 02/20/2017 02:34 PM, Aurelio Gallardo Caparrós wrote:
Hi! I'm using siesta-4.1-b2 MPI compiled in a cluster. spin-orbit calculations with more than one core stops the program in  Begin CG opt. move = 0 after start the scfi iterations with the error: Error in Cholesky factorisation in cdiag Error in Cholesky factorisation in cdiag Stopping Program from Node: 3 Error in Cholesky factorisation in cdiag Stopping Program from Node: 2 Error in Cholesky factorisation in cdiag Stopping Program from Node: 0 Stopping Program from Node: 1 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 2 in communicator MPI COMMUNICATOR 3 CREATE FROM 0 with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- It runs with Diag.ParallelOverK .true. (If is set to F, all our siesta version crashes in MPI) The program run corecctly with no spin polarization or one core run. Any ideas? thanks Aurelio. I'm using this fdf: # WSe2 a = 3.341 coord vect scaled systemName siesta SystemLabel siesta NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 74 W 2 34 Se %endblock ChemicalSpeciesLabel PAO.BasisType split PAO.BasisSize DZP #W (74) 4.052, 3.517(6s); 6.510, 4.342(5d); 5.459(6p) %block PAO.Basis W 3 n=6 0 2     4.052 3.517     1.000 1.000 n=6 1 1     5.459     1.000 n=5 2 2     6.510 4.342     1.000 1.000 #Se (34) 7.554, 4.189(4s); 5.810, 4.309(4p); 3.708(3d) Se 3 n=4 0 2     7.554 4.189     1.000 1.000 n=4 1 2     5.810 4.309     1.000 1.000 n=3 2 1     3.708     1.000 %endblock PAO.Basis LatticeConstant 3.341 Ang %block LatticeVectors  1.773 -3.072 0.000  1.773 3.072 0.000  0.000 0.000 30.807 %endblock LatticeVectors AtomicCoordinatesFormat ScaledByLatticeVectors %block AtomicCoordinatesAndAtomicSpecies  0.000 0.000 0.000 1 W  0.667 -0.333 -0.057 2 Se  0.667 -0.333 0.057 2 Se %endblock AtomicCoordinatesAndAtomicSpecies MeshCutoff 400.0 Ry kgrid_cutoff 80.0 Bohr MaxSCFIterations 300 DM.MixingWeight 0.2 DM.NumberPulay 5 DM.Tolerance 1.d-6 DM.UseSaveDM .true. ElectronicTemperature 25 meV SolutionMethod Diagon Diag.DivideAndConquer .false. Diag.NoExpert .true. XC.functional GGA XC.authors PBE Spin spin-orbit Diag.ParallelOverK .true. MD.TypeOfRun cg MD.VariableCell .false. MD.NumCGsteps 500 MD.MaxForceTol 0.01 eV/Ang writeCoorXmol .true. writeDenchar .true. WriteEigenvalues .true. WriteKbands .false. WriteBands .false. WriteWaveFunctions .false. WriteMullikenPop 1
