Re: [SIESTA-L] Severe Error
Just realized the problem, for some reason the program was not calculating my primitive cell correctly, but now I used the LatticeVectors block and it was fixed. Thanks for the help 2009/5/31 Edan Scriven > I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies > block. Try removing the last two things in each line, i.e. > > instead of > >> 58.594000 47.2540000.793000 3 N 1 >> > > use > >> 58.594000 47.2540000.793000 3 >> > > > > Edan. > > On 30/05/2009, at 7:45 AM, Eric Perim wrote: > > -- == 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 ==
Re: [SIESTA-L] Severe Error
I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies block. Try removing the last two things in each line, i.e. instead of 58.594000 47.2540000.793000 3 N 1 use 58.594000 47.2540000.793000 3 Edan. On 30/05/2009, at 7:45 AM, Eric Perim wrote:
Re: [SIESTA-L] Severe Error
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: systemnameNeutral 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 47.2540000.793000 3 N 1 58.567000 46.0270001.537000 2 B 2 58.595000 46.0310002.941000 3 N 3 58.60 47.2590003.681000 2 B 4 58.449000 49.750.795000 3 N 5 58.565000 48.5070001.515000 2 B 6 58.566000 48.5090002.961000 3 N 7 58.448000 49.7510003.681000 2 B 8 57.861000 52.1730000.796000 3 N 9 58.22 50.9770001.517000 2 B 10 58.221000 50.9780002.96 3 N 11 57.86 52.1720003.681000 2 B 12 56.665000 54.3560000.796000 3 N 13 57.347000 53.311.516000 2 B 14 57.348000 53.3110002.96 3 N 15 56.664000 54.3560003.68 2 B 16 54.801000 56.0050000.796000 3 N 17 55.808000 55.2660001.516000 2 B 18 55.809000 55.2670002.96 3 N 19 54.80 56.0040003.68 2 B 20 52.463000 56.860.797000 3 N 21 53.672000 56.5420001.516000 2 B 22 53.672000 56.5430002.961000 3 N 23 52.463000 56.8590003.681000 2 B 24 49.975000 56.8020000.797000 3 N 25 51.216000 56.9460001.517000 2 B 26 51.216000 56.9470002.961000 3 N 27 49.975000 56.8010003.681000 2 B 28 47.671000 55.8570000.798000 3 N 29 48.781000 56.4320001.517000 2 B 30 48.78 56.4330002.962000 3 N 31 47.672000 55.8560003.682000 2 B 32 45.834000 54.1750000.798000 3 N 33 46.681000 55.0940001.518000 2 B 34 46.68 55.0950002.962000 3 N 35 45.834000 54.1750003.682000 2 B 36 44.647000 51.9840000.799000 3 N 37 45.152000 53.1280001.518000 2 B 38 45.152000 53.1280002.962000 3 N 39 44.648000 51.9840003.683000 2 B 40 44.195000 49.5340000.799000 3 N 41 44.329000 50.7760001.519000 2 B 42 44.328000 50.7760002.963000 3 N 43 44.196000 49.5340003.683000 2 B 44 44.475000 47.0560000.799000 3 N 45 44.247000 48.2850001.52 2 B 46 44.247000 48.2850002.963000 3 N 47 44.476000 47.0570003.684000 2 B 48 45.426000 44.7510000.80 3 N 49 44.873000 45.8720001.52 2 B 50 44.872000 45.8710002.964000 3 N 51 45.426000 44.7510003.684000 2 B 52 46.947000 42.7750000.80 3 N 53 46.123000 43.7140001.521000 2 B 54 46.122000 43.7140002.964000 3 N 55 46.948000 42.7760003.685000 2 B 56 48.921000 41.250.801000 3 N 57 47.886000 41.9510001.521000 2 B 58 47.886000 41.952.964000 3 N 59 48.921000 41.2510003.685000 2 B 60 51.213000 40.2670000.801000 3 N 61 50.036000 40.6870001.521000 2 B 62 50.036000 40.6860002.965000 3 N 63 51.213000 40.2670003.686000 2 B 64 53.678000 39.890.801000 3 N 65 52.434000 40.001.522000 2 B 66 52.434000 40.002.965000 3 N 67 53.678000 39.8910003.686000 2 B 68 56.157000 40.160.802000 3 N 69 54.927000 39.9430001.522000 2 B 70 54.927000 39
Re: [SIESTA-L] Severe Error
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 PCRoutineLine > 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.
