Dear Users and Developers,
I am new user of Siesta. I am trying to minimize energy of a system
(glass.fdf Input file given below) using siesta 3.0. Siesta is
installed on a server so that we can use it as module using following
commands:
module load openmpi/1.3.2-gcc
module load siesta
mpirun siesta < glass.fdf
But in return I get this error message:
prinput:
----------------------------------------------------------------------
At line 53 of file /home/software/src/siesta-3.0-rc1/Src/redcel.F
Fortran runtime error: Bad real number in item 1 of list input
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 17796 on
node nyx-login-amd1.engin.umich.edu exiting without calling
"finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
Your help will be highly appreciated.
Thank in advance.
Arun Upadhyay
SystemName [email protected]%
SystemLabel LP111
##########################
# Chemical Species info
##########################
PAO.BasisSize DZP
%block kgrid_Monkhorst_Pack
3 0 0 0.5
0 3 0 0.5
0 0 3 0.5
%Endblock kgrid_Monkhorst_Pack
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized F
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 11 Na
2 14 Si
3 8 O
%endblock ChemicalSpeciesLabel
# Basis sets
PAO.EnergyShift 100 meV
PAO.SplitNorm 0.15
##########################
# Geometry info
##########################
NumberOfAtoms 36
LatticeConstant 8.11901 Ang
%block LatticeParameters
# 1.0 0.5741 1.038357 90.00000 74.06948 90.00000
.900 .4741 .938357 90.00000 74.06948 90.00000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional # Input of atomic positions in
Angstrom
AtomCoorFormatOut Ang # Output of atomic positions
in Angstrom
%block AtomicCoordinatesAndAtomicSpecies
%block AtomicCoordinatesAndAtomicSpecies
0.8296 0.5960 0.5423 1
0.1704 0.0960 0.9577 1
0.1704 0.4040 0.4577 1
0.8296 0.9040 0.0423 1
0.6720 0.0529 0.4032 1
0.3280 0.5529 0.0968 1
0.3280 0.9471 0.5968 1
0.6720 0.4471 0.9032 1
0.5475 0.9707 0.8411 2
0.4525 0.4707 0.6589 2
0.4525 0.0293 0.1589 2
0.5475 0.5293 0.3411 2
0.9317 0.0502 0.6661 2
0.0683 0.5502 0.8339 2
0.0683 0.9498 0.3339 2
0.9317 0.4498 0.1661 2
0.4499 0.6969 0.8025 3
0.5501 0.1969 0.6975 3
0.5501 0.3031 0.1975 3
0.4499 0.8031 0.3025 3
0.9629 0.3611 0.7329 3
0.0371 0.8611 0.7671 3
0.0371 0.6389 0.2671 3
0.9629 0.1389 0.2329 3
0.7507 0.9336 0.7798 3
0.2493 0.4336 0.7202 3
0.2493 0.0664 0.2202 3
0.7507 0.5664 0.2798 3
0.9012 0.1174 0.5071 3
0.0988 0.6174 0.9929 3
0.0988 0.8826 0.4929 3
0.9012 0.3826 0.0071 3
0.4360 0.1569 0.9635 3
0.5640 0.6569 0.5365 3
0.5640 0.8431 0.0365 3
0.4360 0.3431 0.4635 3
%endblock AtomicCoordinatesAndAtomicSpecies
MeshCutoff 200. Ry # Mesh cutoff. real space mesh
##########################
# Output options
##########################
WriteCoorStep
WriteMullikenPop 1
WriteForces T
UseSaveData T
SaveHS T
SaveElectrostaticPotential T
##########################
# SCF options
##########################
MaxSCFIterations 400 # Maximum number of SCF
iter
DM.MixingWeight 0.02 # New DM amount for next
SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum
difference
# between input and
output DM
DM.NumberPulay 3
DM.UseSaveDM T # to use continuation
files
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
##########################
# MD options
##########################
MD.TypeOfRun CG # Type of dynamics: Conjugate
Gradient
MD.Quench T # For CG it is ignored
#MD.Use.Struct.File T
MD.InitialTimeStep 1
MD.FinalTimeStep 1000 # Important in MD not in CG
MD.LengthTimeStep 1.0 fs # Not important for CG
MD.NumCGsteps 1000 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.10 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
Please also check errors in my input file.
