Dear Siesta Users
I am facing a problem while trying to generate the wavefunction .WfS file
.My system size is large and contains 896 atoms and i am just doing a
gamma point calculation. The wavefunctions that i need are the HOMO and
the LUMO which happen to be 1728 and 1729 for the system. On running the
code i get the following error.
line 243: 23665 Segmentation fault
@bm_list_22493: p4_error: interrupt SIGx: 1
I never got thsi error before while trying to generate the wavefunction
file . Can someone please help me out. I paste the copy of my fdf file
below for inspection.
Thanking you for your time
M.Sairam Swaroop
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LatticeConstant 1 Ang
%block LatticeVectors
50.0 0.0 0.0
0.0 50.0 0.0
0.0 0.0 50.0
%endblock LatticeVectors
NetCharge 0.0
PAO.BasisType split
PAO.BasisSize Standard
%block PAO.BasisSize
Au DZP
C DZ
N DZ
Na DZP
P DZP
O_wat SZ
H_wat SZ
%endblock PAO.BasisSize
XC.functional GGA
XC.authors PBE
MeshCutoff 250 Ry
SolutionMethod diagon
DM.MixSCF1 .true.
DM.MixingWeight 0.01 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 5 # Number of SCF steps between pulay mixing
MD.TypeofRun CG
MD.NumCGsteps 0
MaxSCFIterations 150
Saverho .true.
Savedeltarho .true.
WriteDenchar .true.
WriteCoorXmol .true.
Saveelectrostaticpotential .true.
Savetotalpotential .true.
Longoutput .true.
DM.usesaveDM .true.
%block WaveFuncKPoints
0.000 0.000 0.000 1728 1729
%endblock WaveFuncKPoints
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
