Dear Siesta users,
I am using siesta-trunk-515 and in that I tried a test run for *Fe using U
parameter*.
While running, it is giving an error *"not enough shells"* though the same
input file* without U parameter runs well*. Can somebody please let me know
the possible mistake I may have done?
Any help in the context will be appreciated. Thanks in advance.
Here is the output file with an error.
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file
****************************
#----------------------------SYSTEM_PARAMETERS----------------------------------
SystemName Iron BCC
SystemLabel Fe
SystemType Bulk
NumberOfAtoms 2
NumberOfSpecies 1
%block Chemical_Species_Label
1 26 Fe # species index, Atomic no., species label
%endblock Chemical_Species_label
#-----------------------------STRUCTURAL_INFORMATION--------------------------------------#
LatticeConstant 2.8665 Ang
%block LatticeVectors
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.00 0.00 0.00 1 # Coordinate of 1st atom, species
index
0.50 0.50 0.50 1
%endblock AtomicCoordinatesAndAtomicSpecies
#-----------------------------BASIS_BLOCK----------------------------------------#
PAO.BasisSize DZP
PAO.BasisType split
PAO.EnergyShift 0.007 Ry
#------------------------------SOFT_CONFINEMENT---------------------------------------------#
PAO.SoftDefault .true.
PAO.SoftInnerRadius 0.9
PAO.SoftPotential 40.0 Ry
#-----------------------------k-point
SAMPLING-----------------------------------------------#
%block kgrid_Monkhorst_Pack
16 0 0 0.0
0 16 0 0.0
0 0 16 0.0
%endblock kgrid_Monkhorst_Pack
MeshCutoff 350.0 Ry
#-----------------------------EXCHANGE-CORRELATION
FUNCTIONALS-------------------------------#
XC.functional GGA
XC.authors PBE
SolutionMethod diagon
#-----------------------------SELF-CONSISTENT-FIELD_LOOP----------------------------------------#
MaxSCFIterations 50
MinSCFIterations 3
SCFMustConverge .true.
DM.Require.Energy.Convergence .true.
DM.Energy.Tolerance 1.d-5 eV
#-----------------------------MIXING_OPTIONS---------------------------------------------------#
DM.NumberPulay 5
DM.MixingWeight 0.25
DM.Tolerance 1.d-5
ElectronicTemperature 26 mev
#-----------------------------BAND_STRUCTURE_ANALYSIS-------------------------------------------#
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000 0.000 0.000 \Gamma # G point
25 -0.500 0.500 0.500 H # H point
30 0.000 0.500 0.000 N # N point
10 0.000 0.000 0.000 \Gamma # G point
35 0.250 0.250 0.250 P # P point
40 -0.500 0.500 0.500 H # H point
%endblock BandLines
#----------------------------------SPIN-POLARIZATION----------------------------------------------#
SpinPolarized .true.
%block DM.InitSpin
1 +2.0
2 -2.0
%endblock DM.InitSpin
#-------------------------------------LDAU----------------------------------------------------------#
LDAU.ProjectorGenerationMethod 1
LDAU.EnergyShift 0.05 Ry
%block LDAU.proj
Fe 2
n=3 2
3.5 0.8
0.00
%endblock LDAU.proj
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: Iron BCC
reinit:
-----------------------------------------------------------------------
reinit: System Label:
Fe
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Atomic number: 26 Label: Fe
Ground state valence configuration: 4s02 3d06
Reading pseudopotential information in formatted form from Fe.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.00
4p( 0.00) rc: 2.00
3d( 6.00) rc: 2.00
4f( 0.00) rc: 2.00
For Fe, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Not enough shells
Not enough shells
Stopping Program from Node: 0
Stopping Program from Node: 0
Program aborted. Backtrace:
#0 0x7F68286A4777
#1 0x7F68286A5EC2
#2 0x7F6828772B58
#3 0x77F1BA in pxfabort_
#4 0x53DB1D in __ldau_specs_MOD_read_ldau_specs
#5 0x44BFAE in initatom_
#6 0x4B68A3 in __m_siesta_init_MOD_siesta_init
Best regards
--
Anju Saroha
Research Scholar
Department of Physics
IIT Madras
Chennai-600036
India.
