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Error in constraining method
Date: 2024/04/03 02:18
Name: xi

Dear all:
    When I want to fix the direction of magnetic moment, as long as I add "scf. Constraint. NC. Spin on", an error message will appear
===================================================================================
=BAD TERMATION OF ONE OF YOU APP PROCESS
=RANK 0 PID 93040 RUNNING AT VASP
=KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
Whatever I change the parameters in .dat file,The same error still exists.How should we solve it? Here is my .dat file:

System.CurrrentDirectory        ./    # default=./
System.Name                  Fe_Bulk_scf
level.of.stdout                  1    # default=1 (1-3)
level.of.fileout                  1    # default=1 (1-3)

HS.fileout                        on  # on|off, default=off


Species.Number  1
<Definition.of.Atomic.Species
Fe Fe6.0H-s2p2d2  Fe_PBE13H
Definition.of.Atomic.Species>

Atoms.Number  2
Atoms.SpeciesAndCoordinates.Unit  Ang
<Atoms.SpeciesAndCoordinates
1  Fe    0.000000    0.000000    0.000000  9.00  7.00 0.0 0.0 0.0 0.0 1 off
2  Fe    1.433000    1.433000    -1.433000  9.00  7.00 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit  Ang
<Atoms.UnitVectors
2.866 0.000 0.000
0.000 2.866 0.000
0.000 0.000 2.866
Atoms.UnitVectors>

scf.XcType                GGA-PBE    # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization                nc          # On|Off|NC
scf.spinorbit.coupling              on          # on|off, default=off
scf.ElectronicTemperature  300.0      # default=300 (K)
scf.energycutoff          300.0      # default=150 (Ry)
scf.maxIter                200        # default=40
scf.EigenvalueSolver      band        # Recursion|Cluster|Band
scf.Kgrid  10 10 10
scf.Mixing.Type            rmm-diisk  # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight    0.3      # default=0.30
scf.Min.Mixing.Weight      0.0001      # default=0.001
scf.Max.Mixing.Weight      0.01      # default=0.40
scf.Mixing.History        40          # default=5
scf.Mixing.StartPulay      20          # default=6
scf.criterion            1.0e-6      # default=1.0e-6 (Hartree)
scf.Constraint.NC.Spin    on          # on|on2|off, default=off
scf.Constraint.NC.Spin.v  0.2        #default=0.0(eV)

MD.Type  nomd
MD.maxIter  1
MD.Opt_criterion  0.000300


Band.dispersion  off
Band.Nkpath  5
<Band.kpath
14 0.000 0.000 0.000  -0.500 0.500 0.500 G H
10 -0.500 0.500 0.500  0.000 0.000 0.500 H N
10 0.000 0.000 0.500  0.000 0.000 0.000 N G
12 0.000 0.000 0.000  0.250 0.250 0.250 G P
7 0.250 0.250 0.250  0.000 0.000 0.500 P N
Band.kpath>

Dos.fileout  off
Dos.Kgrid  0 0 0
e
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