I just changed the maximum number o CG steps and the error stopped, but now I am getting a "Segmentation Error" message as soon as it try to start the geometry optimization. I get it whether I try to use the mkl-serial or the mkl-openmp version.
My input is as follows: systemname Neutral ZigZag Scroll systemlabel zigscrollneutral NumberOfSpecies 3 NumberOfAtoms 106 %block ChemicalSpeciesLabel 1 1 H 2 5 B # Species index, atomic number, species label 3 7 N %endblock ChemicalSpeciesLabel %block Ps.lmax H 2 B 2 N 2 %endblock Ps.lmax XC.functional LDA XC.authors PZ PAO.EnergyShift 0.02 Ry #default 0.02 Ry PAO.SplitNorm 0.15 # default 0.15 and range 0.05 to 0.5 # SCF options SolutionMethod Diagon # OrderN or Diagon MaxSCFIterations 300 # Maximum number of SCF iter DM.NumberPulay 3 # Pulay convergence accelarator DM.MixingWeight 0.01 # Default 0.25 DM.Tolerance 0.0001 # Tolerance of Density Matrix Default 1E-4 MeshCutoff 100 Ry # Default 100 Ry NetCharge 0.0 SpinPolarized false PAO.BasisSize DZP LatticeConstant 1.0 Ang LatticeParameters 100. 100. 4.33 90. 90. 90. #AtomicCoordinatesOrigin 0.000 0.000 0.000 %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 12 0.0 %endblock kgrid_Monkhorst_Pack %block LocalDensityOfStates -10.00 10.00 eV %endblock LocalDensityOfStates AtomicCoordinatesFormat Ang AtomCoorFormatOut Ang %block AtomicCoordinatesAndAtomicSpecies 58.594000 47.254000 0.793000 3 N 1 58.567000 46.027000 1.537000 2 B 2 58.595000 46.031000 2.941000 3 N 3 58.600000 47.259000 3.681000 2 B 4 58.449000 49.750000 0.795000 3 N 5 58.565000 48.507000 1.515000 2 B 6 58.566000 48.509000 2.961000 3 N 7 58.448000 49.751000 3.681000 2 B 8 57.861000 52.173000 0.796000 3 N 9 58.220000 50.977000 1.517000 2 B 10 58.221000 50.978000 2.960000 3 N 11 57.860000 52.172000 3.681000 2 B 12 56.665000 54.356000 0.796000 3 N 13 57.347000 53.310000 1.516000 2 B 14 57.348000 53.311000 2.960000 3 N 15 56.664000 54.356000 3.680000 2 B 16 54.801000 56.005000 0.796000 3 N 17 55.808000 55.266000 1.516000 2 B 18 55.809000 55.267000 2.960000 3 N 19 54.800000 56.004000 3.680000 2 B 20 52.463000 56.860000 0.797000 3 N 21 53.672000 56.542000 1.516000 2 B 22 53.672000 56.543000 2.961000 3 N 23 52.463000 56.859000 3.681000 2 B 24 49.975000 56.802000 0.797000 3 N 25 51.216000 56.946000 1.517000 2 B 26 51.216000 56.947000 2.961000 3 N 27 49.975000 56.801000 3.681000 2 B 28 47.671000 55.857000 0.798000 3 N 29 48.781000 56.432000 1.517000 2 B 30 48.780000 56.433000 2.962000 3 N 31 47.672000 55.856000 3.682000 2 B 32 45.834000 54.175000 0.798000 3 N 33 46.681000 55.094000 1.518000 2 B 34 46.680000 55.095000 2.962000 3 N 35 45.834000 54.175000 3.682000 2 B 36 44.647000 51.984000 0.799000 3 N 37 45.152000 53.128000 1.518000 2 B 38 45.152000 53.128000 2.962000 3 N 39 44.648000 51.984000 3.683000 2 B 40 44.195000 49.534000 0.799000 3 N 41 44.329000 50.776000 1.519000 2 B 42 44.328000 50.776000 2.963000 3 N 43 44.196000 49.534000 3.683000 2 B 44 44.475000 47.056000 0.799000 3 N 45 44.247000 48.285000 1.520000 2 B 46 44.247000 48.285000 2.963000 3 N 47 44.476000 47.057000 3.684000 2 B 48 45.426000 44.751000 0.800000 3 N 49 44.873000 45.872000 1.520000 2 B 50 44.872000 45.871000 2.964000 3 N 51 45.426000 44.751000 3.684000 2 B 52 46.947000 42.775000 0.800000 3 N 53 46.123000 43.714000 1.521000 2 B 54 46.122000 43.714000 2.964000 3 N 55 46.948000 42.776000 3.685000 2 B 56 48.921000 41.250000 0.801000 3 N 57 47.886000 41.951000 1.521000 2 B 58 47.886000 41.950000 2.964000 3 N 59 48.921000 41.251000 3.685000 2 B 60 51.213000 40.267000 0.801000 3 N 61 50.036000 40.687000 1.521000 2 B 62 50.036000 40.686000 2.965000 3 N 63 51.213000 40.267000 3.686000 2 B 64 53.678000 39.890000 0.801000 3 N 65 52.434000 40.000000 1.522000 2 B 66 52.434000 40.000000 2.965000 3 N 67 53.678000 39.891000 3.686000 2 B 68 56.157000 40.160000 0.802000 3 N 69 54.927000 39.943000 1.522000 2 B 70 54.927000 39.943000 2.965000 3 N 71 56.157000 40.160000 3.686000 2 B 72 58.471000 41.086000 0.802000 3 N 73 57.347000 40.542000 1.522000 2 B 74 57.347000 40.541000 2.966000 3 N 75 58.471000 41.087000 3.686000 2 B 76 60.414000 42.646000 0.802000 3 N 77 59.503000 41.791000 1.522000 2 B 78 59.504000 41.790000 2.966000 3 N 79 60.412000 42.648000 3.686000 2 B 80 61.719000 44.765000 0.802000 3 N 81 61.165000 43.645000 1.522000 2 B 82 61.162000 43.647000 2.966000 3 N 83 61.716000 44.766000 3.686000 2 B 84 62.227000 47.203000 0.802000 3 N 85 62.070000 45.964000 1.523000 2 B 86 62.068000 45.965000 2.966000 3 N 87 62.227000 47.203000 3.687000 2 B 88 62.090000 49.693000 0.803000 3 N 89 62.223000 48.451000 1.523000 2 B 90 62.223000 48.452000 2.967000 3 N 91 62.090000 49.693000 3.688000 2 B 92 61.538000 52.126000 0.802000 3 N 93 61.854000 50.918000 1.524000 2 B 94 61.854000 50.918000 2.967000 3 N 95 61.539000 52.126000 3.689000 2 B 96 60.751000 54.501000 0.800000 3 N 97 61.165000 53.318000 1.523000 2 B 98 61.165000 53.316000 2.968000 3 N 99 60.753000 54.497000 3.688000 2 B 100 60.329000 55.656000 1.545000 2 B 101 60.333000 55.651000 2.949000 3 N 102 60.007000 56.541000 3.369000 1 H 103 59.960000 56.655000 1.054000 1 H 104 58.598000 45.084000 3.361000 1 H 105 58.531000 44.963000 1.046000 1 H 106 %endblock AtomicCoordinatesAndAtomicSpecies MD.TypeofRun CG MD.VariableCell true MD.NumCGSteps 100 #END Thanks, Eric 2009/5/29 Marcos Verissimo Alves <marcos.veriss...@uclouvain.be> > Only with a more detailed description of the whole thing. Please send the > input file so we can have a better look. > > Cheers, > > Marcos > > > Vous avez écrit / You have written / Lei ha scritto / Você escreveu... > Eric Perim > > Hi all, > > > > I am trying to carry geometry optimization simulations on Siesta, but > > whenever I start the calculations are aborted and I get the following > > message: > > > > "redata: Electronic Temperature = 0.0019 Ry > > redata: Fix the spin of the system = F > > forrtl: severe (64): input conversion error, unit -5, file Internal > > Formatted Read > > Image PC Routine Line > > Source " > > > > Anyone can help me get over this problem? > > > > Thanks in advance > > > > -- > > ========================================== > > Eric Perim Martins > > Universidade Estadual de Campinas - UNICAMP > > Instituto de Física Gleb Wataghin - IFGW > > Grupo de Sólidos Orgânicos e Novos Materiais - GSONM > > Departamento de Física Aplicada (DFA) - Sala 19 > > Campinas - São Paulo - Brasil > > CEP 13083-970 > > Telefone: (19)3521-0289 - Ramal 10289 > > MSN: pe...@nextwave.com.br > > ========================================== > > > > > -- > Dr. Marcos Verissimo Alves > Post-Doctoral Fellow > Unité de Physico-Chimie et de Physique des Matériaux (PCPM) > Université Catholique de Louvain > 1 Place Croix du Sud, B-1348 > Louvain-la-Neuve > Belgique > > ------ > > Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. > > Free translation: > > Gort, Google is your friend. Google is your friend. Google is your friend. > -- ========================================== Eric Perim Martins Universidade Estadual de Campinas - UNICAMP Instituto de Física Gleb Wataghin - IFGW Grupo de Sólidos Orgânicos e Novos Materiais - GSONM Departamento de Física Aplicada (DFA) - Sala 19 Campinas - São Paulo - Brasil CEP 13083-970 Telefone: (19)3521-0289 - Ramal 10289 MSN: pe...@nextwave.com.br ==========================================
