Hi I have figure out the issue.
Thanks. On Sat, Jun 25, 2016 at 10:16 AM, Anju Saroha <[email protected]> wrote: > 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. > > -- Anju Saroha Research Scholar Prof. M. S. Ramachandra Rao and Dr. B. Ranjit Kumar Nanda's group Department of Physics IIT Madras Chennai-600036
