[Wien] error in TELNES.2 plus details
Emrah Yucelen
termiale at yahoo.co.uk
Fri Sep 16 15:43:30 CEST 2005
Dear Wien2k users,
now i have more time to give you more details. I am
trying to calculate L23 edges of Ni and Al in Al3Ni.
This structure belong the cementite structure.
Orthorhombic Bravis lattice and space group pnma. We
are using latest version of Wien2k and running it on
xeon machine. operating system is unix of course.
the struct file is at the enf of this message.
After having completed SCF cycle without problem. I
started with TELNES.2. As you can see in my case
file.
the first and second atoms are Al and the third one
is
Nickel. For the first two atoms x.telnes.2 worked
without any problem. However, When I try calculate
x.telnes.2 for Ni I got the following error message.
I have also tried with Ni3Al (only two atoms). and
it
worked. However when I tried with Al9Ni2 which has
6
independent. x telnes.2 works for first two atoms
but
not for the rest atoms and gives the error
telnes2.error files says Error in HFSD 1
-------------------------------------------
> Input/Output Error 148: Invalid character
>
> In Procedure: insld
> At Line: 139
>
> Statement: Formatted READ
> Unit: 18
> Connected To: Al_3_Ni.vsp
> Form: Formatted
> Access: Sequential
> Records Read : 424
> Records Written: 0
>
> Current I/O Buffer:
>
> VLM(R) FOR L 0 M= 0
> !
>
>
> End of diagnostics
>
> 0.003u 0.011s 0:00.18 5.5% 0+0k 0+0io 9pf+0w
>
------------------------------------------------------
I have also checked with TiC. I works fine. I have
searched the mailing list and find similar I/O
errors
reported but not for telnes. Anyway I checked the
vsp.
file but did not recognize something wrong. In this
stage i do not know the origin of this error. Has
anyone exprienced similar error or have any idea
how
to overcome this problem?
thanks in advance and kind regards,
Emrah Yucelen
Kavli Institute of NanoSciences
NCHREM
TU Delft
------------------------------------------------------------
> Al3Ni
>
>
> P LATTICE,NONEQUIV.ATOMS: 362_Pnma
>
>
> MODE OF CALC=RELA unit=ang
>
>
> 12.492984 13.919728 9.091476 90.000000 90.000000
> 90.000000
> ATOM -1: X=0.01100000 Y=0.25000000 Z=0.41500000
> MULT= 4 ISPLIT= 8
> -1: X=0.98900000 Y=0.75000000 Z=0.58500000
> -1: X=0.51100000 Y=0.25000000 Z=0.08500000
> -1: X=0.48900000 Y=0.75000000 Z=0.91500000
> Al1 NPT= 781 R0=0.00010000 RMT= 2.1000
> 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 -2: X=0.17400000 Y=0.05300000 Z=0.85600000
> MULT= 8 ISPLIT= 8
> -2: X=0.82600000 Y=0.94700000 Z=0.14400000
> -2: X=0.67400000 Y=0.05300000 Z=0.64400000
> -2: X=0.32600000 Y=0.94700000 Z=0.35600000
> -2: X=0.32600000 Y=0.55300000 Z=0.35600000
> -2: X=0.67400000 Y=0.44700000 Z=0.64400000
> -2: X=0.82600000 Y=0.55300000 Z=0.14400000
> -2: X=0.17400000 Y=0.44700000 Z=0.85600000
> Al NPT= 781 R0=0.00010000 RMT= 2.1000
> 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 -3: X=0.86900000 Y=0.25000000 Z=0.94500000
> MULT= 4 ISPLIT= 8
> -3: X=0.13100000 Y=0.75000000 Z=0.05500000
> -3: X=0.36900000 Y=0.25000000 Z=0.55500000
> -3: X=0.63100000 Y=0.75000000 Z=0.44500000
> Ni NPT= 781 R0=0.00010000 RMT= 2.3600
> Z: 28.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 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
> -1 0 0 0.5000000
> 0-1 0 0.0000000
> 0 0 1 0.5000000
> 3
> -1 0 0 0.0000000
> 0 1 0 0.5000000
> 0 0-1 0.0000000
> 4
> -1 0 0 0.5000000
> 0 1 0 0.5000000
> 0 0 1 0.5000000
> 5
> 1 0 0 0.5000000
> 0-1 0 0.5000000
> 0 0-1 0.5000000
> 6
> 1 0 0 0.0000000
> 0-1 0 0.5000000
> 0 0 1 0.0000000
> 7
> 1 0 0 0.5000000
> 0 1 0 0.0000000
> 0 0-1 0.5000000
> 8
> -------------------------------------------
> Al_3_Ni.vsp (i copied the part consists of 3rd
atom)
ATOMNUMBER = 3
NUMBER OF LM 1
VLM(R) FOR L 0 M= 0
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