[Wien] Fe slab
Lukasz Plucinski
pluto at physics.ucdavis.edu
Fri Jul 4 12:52:07 CEST 2008
I am trying to do spin-polarized slab calculation on Fe(001). It runs
ok, but does not converge (fluctuates) after 40 iterations. I tried with
up 1000 k-points (21x21x2 - I guess its already too much), 0.05 mixing
factor, and both PBE(96) and W-C(06) GGAs. Other settings default,
spin-polarized calculation right away.
Which parameters should I try to change next ?
Struct file below.
Lukasz
Fe-slab-001
P LATTICE,NONEQUIV.ATOMS:
15
MODE OF CALC=RELA
unit=ang
5.416902 5.416902 54.169021 90.000000 90.000000
90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.10000000
MULT= 1 ISPLIT=-2
Fe1 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.15000000
MULT= 1 ISPLIT=-2
Fe2 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.20000000
MULT= 1 ISPLIT=-2
Fe3 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT=-2
Fe4 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.30000000
MULT= 1 ISPLIT=-2
Fe5 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.35000000
MULT= 1 ISPLIT=-2
Fe6 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.40000000
MULT= 1 ISPLIT=-2
Fe7 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.50000000 Z=0.45000000
MULT= 1 ISPLIT=-2
Fe8 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Fe9 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.50000000 Y=0.50000000 Z=0.55000000
MULT= 1 ISPLIT=-2
Fe10 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.60000000
MULT= 1 ISPLIT=-2
Fe11 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.50000000 Y=0.50000000 Z=0.65000000
MULT= 1 ISPLIT=-2
Fe12 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.70000000
MULT= 1 ISPLIT=-2
Fe13 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.50000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT=-2
Fe14 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.00000000 Y=0.00000000 Z=0.80000000
MULT= 1 ISPLIT=-2
Fe15 NPT= 781 R0=0.00010000 RMT= 2.3450 Z:
26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
3
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
5
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
6
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
7
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
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