Dear All user/contributor of siesta :
I have tried to use siesta for cluster calculation . but it is
always suffer unknow stop on iron cluster ....
How is it ? Liger chen
SIESTA 1.4.53 -- [Minor clean ups] (26 Apr 2005)
Architecture : pgf90
Compiler flags: pgf90 -fast
SERIAL version
* Running in serial mode
>> Start of run: 24-JUL-2005 5:47:48
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName Fe5 LDA + nonconllinear spin (trigonal bipyramid)
SystemLabel Fe5nonconllinear
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteCoorXmol true
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 5
%block ChemicalSpeciesLabel
1 26 Fe.LDA
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 20 meV
PAO.BasisSize DZP
%block PS.lmax
Fe.LDA 3
%endblock PS.lmax
%block PAO.Basis
Fe.LDA 2
n=4 0 2 P
0.0 0.0
0.0 0.0
n=3 2 2
0.0 0.0
0.0 0.0
%endblock PAO.Basis
%block BandLines
1 0.00000 0.000000 0.000000 \Gamma
%endblock BandLines
LatticeConstant 2.5 Ang
%block LatticeVectors
6.00000 0.000000 0.000000
0.00000 6.000000 0.000000
0.00000 0.000000 6.000000
%endblock LatticeVectors
KgridCutoff 15. Ang
xc.functional LDA # Exchange-correlation functional
xc.authors CA # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
NonCollinearSpin true
MeshCutoff 150. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 120 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 3
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# MD options
MD.VariableCell false
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 300 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.5 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
#%block kgrid_Monkhorst_Pack
#20 0 0 0.0
# 0 20 0 0.0
# 0 0 20 0.0
#%endblock kgrid_Monkhorst_Pack
%block GeometryConstraints
# cellangle alpha beta gamma
position from 1 to 1
%endblock GeometryConstraints
%block ProjectedDensityOfStates
-20.00 10.00 0.100 1000 eV
%endblock ProjectedDensityOfStates
# Atomic coordinates
AtomicCoordinatesFormat Ang
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1
1.18574793 2.06027631 0.00264537 1
-1.18573130 2.06026592 0.00258784 1
-0.00017825 1.40185344 1.89612475 1
0.00035830 1.40152910 -1.89420221 1
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Fe5 LDA + nonconllinear spin (trigonal bipyramid
reinit: -----------------------------------------------------------------------
reinit: System Label: Fe5nonconllinear
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Fe.LDA Atomic number: 26
Ground state valence configuration: 4s02 3d06
Reading pseudopotential information in formatted form from Fe.LDA.psf
relmxkb: Read Max KB Ang. Momentum= 3 for species Fe.LDA
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
<basis_specs>
===============================================================================
Fe.LDA Z= 26 Mass= 55.850 Charge= 0.0000
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 0.0000 0.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 0.0000 0.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Fe (Z = 26)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
4s( 2.00) rc: 1.88
4p( 0.00) rc: 2.13
3d( 6.00) rc: 1.37
4f( 0.00) rc: 2.00
Total valence charge: 8.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 3.778693
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.7645
V l=1 = -2*Zval/r beyond r= 2.7645
V l=2 = -2*Zval/r beyond r= 2.7645
V l=3 = -2*Zval/r beyond r= 2.7645
All V_l potentials equal beyond r= 2.0998
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.7645
Using large-core scheme for Vlocal
atom: Estimated core radius 2.76453
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.05528
atom: Maximum radius for r*vlocal+2*Zval: 2.79930
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.180076 el= -0.402777 Ekb= 3.757848 kbcos= 0.271029
l= 1 rc= 2.180076 el= -0.105629 Ekb= 1.932981 kbcos= 0.230080
l= 2 rc= 2.152993 el= -0.571194 Ekb=-22.316441 kbcos= -0.630774
l= 3 rc= 2.180076 el= 0.003534 Ekb= -1.902952 kbcos= -0.007569
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.001470 Ry
izeta = 1
lambda = 1.000000
rc = 8.515536
energy = -0.401360
kinetic = 0.290797
potential(screened) = -0.692157
potential(ionic) = -5.929613
izeta = 2
rmatch = 6.230074
splitnorm = 0.150000
energy = -0.349981
kinetic = 0.474517
potential(screened) = -0.824499
potential(ionic) = -6.520145
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.001470 Ry
izeta = 1
lambda = 1.000000
rc = 5.295649
energy = -0.569891
kinetic = 11.693020
potential(screened) = -12.262911
potential(ionic) = -21.471039
izeta = 2
rmatch = 2.263385
splitnorm = 0.150000
energy = -0.263092
kinetic = 15.986856
potential(screened) = -16.249949
potential(ionic) = -26.277827
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 4s
izeta = 1
rc = 8.515536
energy = -0.092141
kinetic = 0.542301
potential(screened) = -0.634442
potential(ionic) = -5.396579
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration(local Pseudopot. screening):
4s( 2.00)
4p( 0.00)
3d( 6.00)
Vna: chval, zval: 8.00000 8.00000
Vna: Cut-off radius for the neutral-atom potential: 8.515536
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 26 Fe.LDA # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Fe.LDA 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
8.516 6.230
1.000 1.000
n=3 2 2 # n, l, Nzeta
5.296 2.263
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
redata: Number of spin components = 4
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 150.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 120
redata: One Pulay mixing every = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Maximum number of CG moves = 300
redata: Max atomic displ per move = 0.9449 Bohr
redata: Force tolerance = 0.0016 Ry/Bohr
redata: ***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 2.24074 3.89336 0.00500 1 2
siesta: -2.24071 3.89334 0.00489 1 3
siesta: -0.00034 2.64912 3.58316 1 4
siesta: 0.00068 2.64851 -3.57952 1 5
initatomlists: Number of atoms, orbitals, and projectors: 5 75
80
siesta: System type = molecule
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500
