[Wien] Ueff calculation of Al20V2Eu
Sergio Yuanuen Rodriguez
srodriguez at physics.tamu.edu
Thu Oct 18 19:54:06 CEST 2007
Dear users:
I already changed the case.inst file and included the Watson sphere in the
Eu, since I am using Eu+2 the charge for the Watson sphere I used is -2,
in the wien2k manual it states that Watson spheres enables a stabilization
of negative ions but in this case Eu is not negative.
Also the radius I used is 2.5 (the same radius as the rmt for Eu) but at
the lstart stage now I got the error message
forrtl: severe (64): input conversion error, unit 5, file
/home/venkat/Al20V2Euorb2/Al20V2Euorb2.inst
Image PC Routine Line Source
lstart 080AF9B4 Unknown Unknown Unknown
lstart 080AE245 Unknown Unknown Unknown
lstart 08087E3A Unknown Unknown Unknown
lstart 080661AA Unknown Unknown Unknown
lstart 0807447D Unknown Unknown Unknown
lstart 08073405 Unknown Unknown Unknown
lstart 0805021A Unknown Unknown Unknown
lstart 080562F4 Unknown Unknown Unknown
lstart 0804A416 Unknown Unknown Unknown
libc.so.6 4170C4E4 Unknown Unknown Unknown
lstart 0804A351 Unknown Unknown Unknown
6.548u 0.380s 0:21.34 32.4% 0+0k 0+0io 1pf+0w
error: command /WIEN2K/lstart lstart.def failed
The case.inst file now looks like
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
Al
Ne 2
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
V
Ar 2
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V
Ar 2
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
Euro,Watson
2.5,-2
Xe 3
4, 3,3.0 P
4, 3,0.0 P
4,-4,3.0 P
4,-4,1.0 P
6,-1,1.0 N
6,-1,1.0 N
Eu
Xe 4
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)
Thanks for your help
Sergio Y. Rodriguez
Physics Department
Texas A&M University
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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