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xiongxiong5712新虫 (小有名气)
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[求助]
transiesta运行出错
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请教大家，我用transiesta测试手册上的例子没有问题，可是计算我自己的fdf文件的时候却出现了以下错误： [admin@localhost OUT_Test]$ transiesta < Si3N4-2L-elec.fdf > Si3N4-2L-elec.out Error in Cholesky factorisation in cdiag ERROR STOP from Node: 0 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- 如果运行其他fdf文件没问题，那么软件应该是没问题的，难道是我的fdf文件有问题？下面附上我的fdf文件，请大家帮忙看看是怎么回事。多谢了！ SystemName Si3N4-2L-elec SystemLabel Si3N4-2L-elec ================================================== ================================================== # SPECIES AND BASIS # Number of species NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 14 Si 2 7 N %endblock ChemicalSpeciesLabel PAO.BasisSize DZP PAO.EnergyShift 0.05 Ry ================================================== ================================================== # K-points %block kgrid_Monkhorst_Pack 6 0 0 0.5 0 6 0 0.5 0 0 4 0.5 %endblock kgrid_Monkhorst_Pack ================================================== ================================================== # UNIT CELL AND ATOMIC POSITIONS # UNIT CELL LatticeConstant 1 Ang %block LatticeVectors 27.506784340237996 -15.145756102059606 -0.000004181284009 0.000000000000000 30.230670928954797 -0.000004025457328 0.000000000000000 0.000000000000000 2.894190073013306 %endblock LatticeVectors # Atomic coordinates NumberOfAtoms 36 AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 0.2835932970047000 0.4242072999477390 0.0624999999999999 2 0.5425359010696410 0.4305942952632900 0.0624999999999999 2 0.5300924777984620 0.6662206053733830 0.0624999999999999 2 0.5609976053237900 0.3377374112606050 0.0624999999999999 2 0.5604650974273680 0.5986945033073420 0.0624999999999999 2 0.3990012109279630 0.4624705016613010 0.0624999999999999 2 0.6385998129844660 0.4661600887775420 0.0624999999999999 2 0.6524786949157700 0.7123116254806520 0.0624999999999999 2 0.3309856057167050 0.5097935795784000 0.0624999999999999 1 0.5834423899650570 0.4966197907924650 0.0624999999999999 1 0.4920839965343460 0.3209398090839390 0.0624999999999999 1 0.4962249994277940 0.5889422893524170 0.0624999999999999 1 0.6807765960693350 0.6726180911064150 0.0624999999999999 1 0.3400244116783130 0.4202615916728970 0.0624999999999999 1 0.5836871862411500 0.4084868133068080 0.0624999999999999 1 0.5840013027191160 0.6636703014373780 0.0624999999999999 1 0.3025940954685200 0.3515762984752650 0.0625000000000000 2 0.4347594976425160 0.4312089979648590 0.0625000000000000 1 0.4699074029922470 0.3337819874286650 0.1874999999999990 2 0.4574624001979820 0.5694082975387570 0.1874999999999990 2 0.4395354092121110 0.4013060927391050 0.1874999999999990 2 0.6974071264266960 0.6484230756759640 0.1874999999999990 2 0.3475225865840900 0.2876878082752230 0.1874999999999990 2 0.3614001870155320 0.5338370800018310 0.1874999999999990 2 0.6010013818740830 0.5375304818153380 0.1874999999999990 2 0.4165590107440950 0.5033819079399110 0.1874999999999990 1 0.6690133213996880 0.4902020096778870 0.1874999999999990 1 0.5037755966186520 0.4110581874847410 0.1874999999999990 1 0.5079163908958420 0.6790599226951600 0.1874999999999990 1 0.3192229866981500 0.3273791074752810 0.1874999999999990 1 0.5652419924736010 0.5687931180000310 0.1874999999999990 1 0.4159991145133960 0.3363297879695890 0.1874999999999990 1 0.7164072990417480 0.5757920145988460 0.1875000000000000 2 0.4389998912811280 0.6622614860534670 0.1875000000000000 2 0.4163129031658160 0.5915110111236570 0.1875000000000000 1 0.6599768996238700 0.5797386169433590 0.1875000000000000 1 %endblock AtomicCoordinatesAndAtomicSpecies ================================================== ================================================== # General variables ElectronicTemperature 300 K MeshCutoff 300 Ry xc.functional GGA # Exchange-correlation functional xc.authors PBE SpinPolarized .false. SolutionMethod Diagon ================================================== ================================================== # SCF variables DM.MixSCF1 F MaxSCFIterations 300 # Maximum number of SCF iter DM.MixingWeight 0.03 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.UseSaveDM true # to use continuation files DM.NumberPulay 5 Diag.DivideAndConquer true Diag.ParallelOverK false ================================================== ================================================== # MD variables MD.FinalTimeStep 1 MD.TypeOfRun CG MD.NumCGsteps 000 MD.UseSaveXV .true. ================================================== ================================================== # Output variables WriteMullikenPop 1 WriteBands .false. SaveRho .false. SaveDeltaRho .false. SaveHS .false. SaveElectrostaticPotential True SaveTotalPotential no WriteCoorXmol .true. WriteMDXmol .true. WriteMDhistory .false. WriteEigenvalues yes ================================================== ================================================== |
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