Dear SIESTA developers and users,
I am a post-doctoral researcher (Chao Zhou, Jilin University) trying to couple SIESTA 5.4 with TB2J to extract magnetic exchange parameters for a Fe?CP?CS compound. My DFT+U spin-polarised calculation stops at the very first SCF cycle with hubbard_term: not computing occupations in the first SCF step cdiag: Error in Cholesky factorisation Stopping Program from Node: 0 I have already checked that my structure is sound, so could this be due to my compilation or some other issue? Below I attach my calculation parameters for reference. SystemName siesta SystemLabel siesta CDF.Compress 9 CDF.Save True MaxSCFIteration 60 SCF.DM.Tolerance 0.0001 SCF.EDM.Tolerance 1e-2 eV SCF.H.Tolerance 1e-3 eV SCF.Mixer.History 16 SCF.Mixer.Method Pulay SCF.Mixer.Spin spinor SCF.Mixer.Weight 0.4 SCF.Spin.Fix True SaveHS True Write.DMHS.Netcdf True SCFMustConverge True Spin COLLINEAR XC.functional GGA XC.authors PBE MeshCutoff 2721.1386024367243 eV PAO.EnergyShift 0.1 eV # Species and atoms NumberOfAtoms 20 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 15 P 2 26 Fe 3 16 S %endblock ChemicalSpeciesLabel # Basis PAO.BasisType split PAO.BasisSize DZ LatticeConstant 1.000000 Ang %block LatticeVectors 5.9184999466 0.0000000000 0.0000000000 0.0000000000 10.2846002579 0.0000000000 -1.9804584129 0.0000000000 6.3899300189 %endblock LatticeVectors AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.5000000000 0.1687099930 0.5000000000 1 0.5000000000 0.8312900070 0.5000000000 1 0.0000000000 0.6687099930 0.5000000000 1 0.0000000000 0.3312900070 0.5000000000 1 0.7483000160 0.3341799970 0.7494999770 2 0.2516999840 0.6658200030 0.2505000230 2 0.2516999840 0.3341799970 0.2505000230 2 0.7483000160 0.6658200030 0.7494999770 2 0.2483000160 0.8341799970 0.7494999770 2 0.7516999840 0.1658200030 0.2505000230 2 0.7516999840 0.8341799970 0.2505000230 2 0.2483000160 0.1658200030 0.7494999770 2 0.2487999950 0.5000000000 0.7468000050 2 0.7512000200 0.5000000000 0.2531999950 2 0.7487999800 0.0000000000 0.7468000050 2 0.2512000200 0.0000000000 0.2531999950 2 0.5561000110 0.5000000000 0.6704999800 3 0.4438999890 0.5000000000 0.3295000200 3 0.0561000110 0.0000000000 0.6704999800 3 0.9438999890 0.0000000000 0.3295000200 3 %endblock AtomicCoordinatesAndAtomicSpecies %block DM.InitSpin 1 1.0 2 -1.0 3 -1.0 4 1.0 5 0.0 6 0.0 7 0.0 8 0.0 9 0.0 10 0.0 11 0.0 12 0.0 13 0.0 14 0.0 15 0.0 16 0.0 17 0.0 18 0.0 19 0.0 20 0.0 %endblock DM.InitSpin %block LDAU.Proj Fe 1 # number of shells of projectors n=3 2 # n, l 2.22 0.000 # U(eV), J(eV) 0.000 0.000 # rc, \omega (if zero default values are taken) %endblock LDAU.proj %block kgrid_Monkhorst_Pack 3 0 0 0.0 0 7 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack Thank you for your help. Chao Zhou
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