[Wien] Ueff calculation of Al20V2Eu
Robert Laskowski
rolask at theochem.tuwien.ac.at
Fri Oct 12 09:39:47 CEST 2007
hi,
Grep ATOMNUMBER from rsp file.
Atom 25 is not converged in lstart, and it is missing in case.rsp
You have to stabilize it with Watson spheres.
regards
Robert
On Thursday 11 October 2007 19:10, Sergio Yuanuen Rodriguez wrote:
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
Dr Robert Laskowski
Vienna University of Technology,
Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna
tel. +43 1 58801 15686
Fax +43 1 58801 15698
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