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xiongxiong5712

新虫 (小有名气)

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虫号: 706467
注册: 2009-02-23
专业: 半导体材料

[求助] transiesta运行出错

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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