[Wien] Ueff calculation of Al20V2Eu
Sergio Yuanuen Rodriguez
srodriguez at physics.tamu.edu
Thu Oct 11 19:10:50 CEST 2007
Dear Wien users:
I am trying to perform a LDA+U calculation for Al20V2Eu material, I want
to get a Ueff, I've being using the notes by Madsen and Novak, in this
case I am using the conventional unit cell since it has 184 atoms which by
symmetry 26 of them are nonequivalent (20 Al, 4 V and 2 Eu), and I also
modified the case.inst file to change the Europium from a 3+ to 2+, but
when I ran init_lapw at the stage of dstart I got the error
forrtl: severe (24): end-of-file during read, unit 81, file
/home/venkat/Al20V2Euorb2/Al20V2Euorb2.rsp
Image PC Routine Line Source
dstart 080A5DB8 Unknown Unknown Unknown
dstart 080A4551 Unknown Unknown Unknown
dstart 0807EFC2 Unknown Unknown Unknown
dstart 0805C0AE Unknown Unknown Unknown
dstart 08069325 Unknown Unknown Unknown
dstart 080534E9 Unknown Unknown Unknown
dstart 0804951A Unknown Unknown Unknown
libc.so.6 00377E33 Unknown Unknown Unknown
dstart 08049451 Unknown Unknown Unknown
6.947u 3.485s 0:10.88 95.7% 0+0k 0+0io 0pf+0w
error: command /WIEN2K/dstart dstart.def failed
Could anyone give me a clue of what I am doing wrong?
I really appreciate your help.
The structure and inst files are:
Al20V2Euorb2
R LATTICE,NONEQUIV.ATOMS: 26 166 R-3m
MODE OF CALC=RELA unit=ang
38.991445 38.991445 47.754572 90.000000 90.000000120.000000
ATOM -1: X=0.17590000 Y=0.94040000 Z=0.94040000
MULT= 6 ISPLIT= 8
-1: X=0.94040000 Y=0.17590000 Z=0.94040000
-1: X=0.94040000 Y=0.94040000 Z=0.17590000
-1: X=0.05960000 Y=0.82410000 Z=0.05960000
-1: X=0.82410000 Y=0.05960000 Z=0.05960000
-1: X=0.05960000 Y=0.05960000 Z=0.82410000
Al1 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.17590000 Y=0.30960000 Z=0.30960000
MULT= 6 ISPLIT= 8
-2: X=0.30960000 Y=0.17590000 Z=0.30960000
-2: X=0.30960000 Y=0.30960000 Z=0.17590000
-2: X=0.69040000 Y=0.82410000 Z=0.69040000
-2: X=0.82410000 Y=0.69040000 Z=0.69040000
-2: X=0.69040000 Y=0.69040000 Z=0.82410000
Al2 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.94040000 Y=0.07410000 Z=0.30960000
MULT=12 ISPLIT= 8
-3: X=0.30960000 Y=0.94040000 Z=0.07410000
-3: X=0.07410000 Y=0.30960000 Z=0.94040000
-3: X=0.92590000 Y=0.05960000 Z=0.69040000
-3: X=0.05960000 Y=0.69040000 Z=0.92590000
-3: X=0.69040000 Y=0.92590000 Z=0.05960000
-3: X=0.05960000 Y=0.92590000 Z=0.69040000
-3: X=0.69040000 Y=0.05960000 Z=0.92590000
-3: X=0.92590000 Y=0.69040000 Z=0.05960000
-3: X=0.07410000 Y=0.94040000 Z=0.30960000
-3: X=0.94040000 Y=0.30960000 Z=0.07410000
-3: X=0.30960000 Y=0.07410000 Z=0.94040000
Al3 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.17590000 Y=0.44040000 Z=0.44040000
MULT= 6 ISPLIT= 8
-4: X=0.44040000 Y=0.17590000 Z=0.44040000
-4: X=0.44040000 Y=0.44040000 Z=0.17590000
-4: X=0.55960000 Y=0.82410000 Z=0.55960000
-4: X=0.82410000 Y=0.55960000 Z=0.55960000
-4: X=0.55960000 Y=0.55960000 Z=0.82410000
Al4 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.17590000 Y=0.80960000 Z=0.80960000
MULT= 6 ISPLIT= 8
-5: X=0.80960000 Y=0.17590000 Z=0.80960000
-5: X=0.80960000 Y=0.80960000 Z=0.17590000
-5: X=0.19040000 Y=0.82410000 Z=0.19040000
-5: X=0.82410000 Y=0.19040000 Z=0.19040000
-5: X=0.19040000 Y=0.19040000 Z=0.82410000
Al5 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.94040000 Y=0.57410000 Z=0.80960000
MULT=12 ISPLIT= 8
-6: X=0.80960000 Y=0.94040000 Z=0.57410000
-6: X=0.57410000 Y=0.80960000 Z=0.94040000
-6: X=0.42590000 Y=0.05960000 Z=0.19040000
-6: X=0.05960000 Y=0.19040000 Z=0.42590000
-6: X=0.19040000 Y=0.42590000 Z=0.05960000
-6: X=0.05960000 Y=0.42590000 Z=0.19040000
-6: X=0.19040000 Y=0.05960000 Z=0.42590000
-6: X=0.42590000 Y=0.19040000 Z=0.05960000
-6: X=0.57410000 Y=0.94040000 Z=0.80960000
-6: X=0.94040000 Y=0.80960000 Z=0.57410000
-6: X=0.80960000 Y=0.57410000 Z=0.94040000
Al6 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.67590000 Y=0.44040000 Z=0.94040000
MULT=12 ISPLIT= 8
-7: X=0.94040000 Y=0.67590000 Z=0.44040000
-7: X=0.44040000 Y=0.94040000 Z=0.67590000
-7: X=0.55960000 Y=0.32410000 Z=0.05960000
-7: X=0.32410000 Y=0.05960000 Z=0.55960000
-7: X=0.05960000 Y=0.55960000 Z=0.32410000
-7: X=0.32410000 Y=0.55960000 Z=0.05960000
-7: X=0.05960000 Y=0.32410000 Z=0.55960000
-7: X=0.55960000 Y=0.05960000 Z=0.32410000
-7: X=0.44040000 Y=0.67590000 Z=0.94040000
-7: X=0.67590000 Y=0.94040000 Z=0.44040000
-7: X=0.94040000 Y=0.44040000 Z=0.67590000
Al7 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.44040000 Y=0.57410000 Z=0.30960000
MULT=12 ISPLIT= 8
-8: X=0.30960000 Y=0.44040000 Z=0.57410000
-8: X=0.57410000 Y=0.30960000 Z=0.44040000
-8: X=0.42590000 Y=0.55960000 Z=0.69040000
-8: X=0.55960000 Y=0.69040000 Z=0.42590000
-8: X=0.69040000 Y=0.42590000 Z=0.55960000
-8: X=0.55960000 Y=0.42590000 Z=0.69040000
-8: X=0.69040000 Y=0.55960000 Z=0.42590000
-8: X=0.42590000 Y=0.69040000 Z=0.55960000
-8: X=0.57410000 Y=0.44040000 Z=0.30960000
-8: X=0.44040000 Y=0.30960000 Z=0.57410000
-8: X=0.30960000 Y=0.57410000 Z=0.44040000
Al8 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.30960000 Y=0.80960000 Z=0.67590000
MULT=12 ISPLIT= 8
-9: X=0.67590000 Y=0.30960000 Z=0.80960000
-9: X=0.80960000 Y=0.67590000 Z=0.30960000
-9: X=0.19040000 Y=0.69040000 Z=0.32410000
-9: X=0.69040000 Y=0.32410000 Z=0.19040000
-9: X=0.32410000 Y=0.19040000 Z=0.69040000
-9: X=0.69040000 Y=0.19040000 Z=0.32410000
-9: X=0.32410000 Y=0.69040000 Z=0.19040000
-9: X=0.19040000 Y=0.32410000 Z=0.69040000
-9: X=0.80960000 Y=0.30960000 Z=0.67590000
-9: X=0.30960000 Y=0.67590000 Z=0.80960000
-9: X=0.67590000 Y=0.80960000 Z=0.30960000
Al9 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.44040000 Y=0.07410000 Z=0.80960000
MULT=12 ISPLIT= 8
-10: X=0.80960000 Y=0.44040000 Z=0.07410000
-10: X=0.07410000 Y=0.80960000 Z=0.44040000
-10: X=0.92590000 Y=0.55960000 Z=0.19040000
-10: X=0.55960000 Y=0.19040000 Z=0.92590000
-10: X=0.19040000 Y=0.92590000 Z=0.55960000
-10: X=0.55960000 Y=0.92590000 Z=0.19040000
-10: X=0.19040000 Y=0.55960000 Z=0.92590000
-10: X=0.92590000 Y=0.19040000 Z=0.55960000
-10: X=0.07410000 Y=0.44040000 Z=0.80960000
-10: X=0.44040000 Y=0.80960000 Z=0.07410000
-10: X=0.80960000 Y=0.07410000 Z=0.44040000
Al10 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.87500000 Y=0.01570000 Z=0.87500000
MULT= 6 ISPLIT= 8
-11: X=0.87500000 Y=0.87500000 Z=0.01570000
-11: X=0.01570000 Y=0.87500000 Z=0.87500000
-11: X=0.98430000 Y=0.12500000 Z=0.12500000
-11: X=0.12500000 Y=0.12500000 Z=0.98430000
-11: X=0.12500000 Y=0.98430000 Z=0.12500000
Al11 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -12: X=0.87500000 Y=0.23430000 Z=0.37500000
MULT=12 ISPLIT= 8
-12: X=0.37500000 Y=0.87500000 Z=0.23430000
-12: X=0.23430000 Y=0.37500000 Z=0.87500000
-12: X=0.76570000 Y=0.12500000 Z=0.62500000
-12: X=0.12500000 Y=0.62500000 Z=0.76570000
-12: X=0.62500000 Y=0.76570000 Z=0.12500000
-12: X=0.12500000 Y=0.76570000 Z=0.62500000
-12: X=0.62500000 Y=0.12500000 Z=0.76570000
-12: X=0.76570000 Y=0.62500000 Z=0.12500000
-12: X=0.23430000 Y=0.87500000 Z=0.37500000
-12: X=0.87500000 Y=0.37500000 Z=0.23430000
-12: X=0.37500000 Y=0.23430000 Z=0.87500000
Al12 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.87500000 Y=0.73430000 Z=0.87500000
MULT= 6 ISPLIT= 8
-13: X=0.87500000 Y=0.87500000 Z=0.73430000
-13: X=0.73430000 Y=0.87500000 Z=0.87500000
-13: X=0.26570000 Y=0.12500000 Z=0.12500000
-13: X=0.12500000 Y=0.12500000 Z=0.26570000
-13: X=0.12500000 Y=0.26570000 Z=0.12500000
Al13 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -14: X=0.37500000 Y=0.51570000 Z=0.87500000
MULT=12 ISPLIT= 8
-14: X=0.87500000 Y=0.37500000 Z=0.51570000
-14: X=0.51570000 Y=0.87500000 Z=0.37500000
-14: X=0.48430000 Y=0.62500000 Z=0.12500000
-14: X=0.62500000 Y=0.12500000 Z=0.48430000
-14: X=0.12500000 Y=0.48430000 Z=0.62500000
-14: X=0.62500000 Y=0.48430000 Z=0.12500000
-14: X=0.12500000 Y=0.62500000 Z=0.48430000
-14: X=0.48430000 Y=0.12500000 Z=0.62500000
-14: X=0.51570000 Y=0.37500000 Z=0.87500000
-14: X=0.37500000 Y=0.87500000 Z=0.51570000
-14: X=0.87500000 Y=0.51570000 Z=0.37500000
Al14 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.37500000 Y=0.01570000 Z=0.37500000
MULT= 6 ISPLIT= 8
-15: X=0.37500000 Y=0.37500000 Z=0.01570000
-15: X=0.01570000 Y=0.37500000 Z=0.37500000
-15: X=0.98430000 Y=0.62500000 Z=0.62500000
-15: X=0.62500000 Y=0.62500000 Z=0.98430000
-15: X=0.62500000 Y=0.98430000 Z=0.62500000
Al15 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -16: X=0.37500000 Y=0.73430000 Z=0.37500000
MULT= 6 ISPLIT= 8
-16: X=0.37500000 Y=0.37500000 Z=0.73430000
-16: X=0.73430000 Y=0.37500000 Z=0.37500000
-16: X=0.26570000 Y=0.62500000 Z=0.62500000
-16: X=0.62500000 Y=0.62500000 Z=0.26570000
-16: X=0.62500000 Y=0.26570000 Z=0.62500000
Al16 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -17: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Al17 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.75000000 Y=0.50000000 Z=0.75000000
MULT= 6 ISPLIT= 8
-18: X=0.75000000 Y=0.75000000 Z=0.50000000
-18: X=0.50000000 Y=0.75000000 Z=0.75000000
-18: X=0.50000000 Y=0.25000000 Z=0.25000000
-18: X=0.25000000 Y=0.25000000 Z=0.50000000
-18: X=0.25000000 Y=0.50000000 Z=0.25000000
Al18 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -19: X=0.75000000 Y=0.25000000 Z=0.00000000
MULT= 6 ISPLIT= 8
-19: X=0.00000000 Y=0.75000000 Z=0.25000000
-19: X=0.25000000 Y=0.00000000 Z=0.75000000
-19: X=0.25000000 Y=0.75000000 Z=0.00000000
-19: X=0.00000000 Y=0.25000000 Z=0.75000000
-19: X=0.75000000 Y=0.00000000 Z=0.25000000
Al19 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -20: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT= 8
-20: X=0.00000000 Y=0.50000000 Z=0.00000000
-20: X=0.00000000 Y=0.00000000 Z=0.50000000
Al20 NPT= 781 R0=0.00010000 RMT= 2.22 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -21: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
V 1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.25000000 Y=0.00000000 Z=0.25000000
MULT= 6 ISPLIT= 8
-22: X=0.25000000 Y=0.25000000 Z=0.00000000
-22: X=0.00000000 Y=0.25000000 Z=0.25000000
-22: X=0.00000000 Y=0.75000000 Z=0.75000000
-22: X=0.75000000 Y=0.75000000 Z=0.00000000
-22: X=0.75000000 Y=0.00000000 Z=0.75000000
V 2 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -23: X=0.25000000 Y=0.75000000 Z=0.50000000
MULT= 6 ISPLIT= 8
-23: X=0.50000000 Y=0.25000000 Z=0.75000000
-23: X=0.75000000 Y=0.50000000 Z=0.25000000
-23: X=0.75000000 Y=0.25000000 Z=0.50000000
-23: X=0.50000000 Y=0.75000000 Z=0.25000000
-23: X=0.25000000 Y=0.50000000 Z=0.75000000
V 3 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -24: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-24: X=0.50000000 Y=0.00000000 Z=0.50000000
-24: X=0.50000000 Y=0.50000000 Z=0.00000000
V 4 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -25: X=0.37500000 Y=0.37500000 Z=0.37500000
MULT= 2 ISPLIT= 4
-25: X=0.62500000 Y=0.62500000 Z=0.62500000
Eu1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 63.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.37500000 Y=0.87500000 Z=0.87500000
MULT= 6 ISPLIT= 8
-26: X=0.87500000 Y=0.37500000 Z=0.87500000
-26: X=0.87500000 Y=0.87500000 Z=0.37500000
-26: X=0.12500000 Y=0.62500000 Z=0.12500000
-26: X=0.62500000 Y=0.12500000 Z=0.12500000
-26: X=0.12500000 Y=0.12500000 Z=0.62500000
Eu2 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 63.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
2
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
3
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
4
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
7
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
8
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
12
Inst file
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
V
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
Eu
Xe 3 5
4, 3,3.0 P
4, 3,0.0 P
4,-4,4.0 P
4,-4,0.0 P
6,-1,1.0 N
6,-1,1.0 N
Eu
Xe 4 5
4, 3,3.0 N
4, 3,0.0 N
4,-4,3.0 N
4,-4,0.0 N
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,1.0 N
****
**** END of input (instgen_lapw)
Sergio Y. Rodriguez
Physics Department
Texas A&M University
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