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SystemName m_fe_h2o
SystemLabel m_fe_h2o

NumberOfSpecies 4
NumberOfAtoms   51

xc.functional GGA
xc.authors   LYP

PAO.basisSize DZP

WriteCoorXmol

%block ChemicalSpeciesLabel
1    26 Fe
2    7 N
3    6 C
4    1 H
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
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%endblock AtomicCoordinatesAndAtomicSpecies

MD.TypeOfRun CG
MD.NumCGsteps 20

MeshCutoff 120 Ry
PAO.EnergyShift 0.01 Ry
DM.NumberPulay 5
DM.MixingWeight 0.3
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minmin_0082003

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Wrong specnum in Chemical_species_label
Wrong specnum in Chemical_species_label
ERROR STOP from Node:    0
ERROR STOP from Node:    0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
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Originally posted by minmin_0082003 at 2009-12-1 14:02:
´íÎóÊÇ
Wrong specnum in Chemical_species_label
Wrong specnum in Chemical_species_label
ERROR STOP from Node:    0
ERROR STOP from Node:    0
forrtl: severe (174): SIGSEGV, segmentation fault o ...

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zhangguangping

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