[Wien] thin films

[Peter Blaha]

There is no information which could give a hint about the error, but:

This struct file is not much better either.

Please remove the labeling if the Ni atoms (Ni1,Ni2,...) and name then 
all just Ni.
During initialization it will find that pairs of Ni atoms are equivalent 
and your structure will have inversion symmetry.


Am 14.02.2012 19:54, schrieb Antônio Vanbderlei dos Santos:
>
>
>
> dear users
>   I change the structure of the thin film and use the structure below, I
> also find the following error.
>
> film
> P   LATTICE,NONEQUIV.ATOMS:  7
> MODE OF CALC=RELA unit=ang
>    6.614044  6.614044 39.684265 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT=-2
> Ni1        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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=0.08333333
>            MULT= 1          ISPLIT=-2
> Ni2        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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=0.16666667
>            MULT= 1          ISPLIT=-2
> Ni3        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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
> N 4        NPT=  781  R0=0.00010000 RMT=    2.5000   Z:  7.0
> 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=0.33333333
>            MULT= 1          ISPLIT=-2
> Ni5        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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=0.41666667
>            MULT= 1          ISPLIT=-2
> Ni6        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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=0.50000000
>            MULT= 1          ISPLIT=-2
> Ni7        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 28.0
> 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 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.00000000
>         1
> -1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         2
>   0-1 0 0.00000000
> -1 0 0 0.00000000
>   0 0 1 0.00000000
>         3
>   0 1 0 0.00000000
> -1 0 0 0.00000000
>   0 0 1 0.00000000
>         4
>   0-1 0 0.00000000
>   1 0 0 0.00000000
>   0 0 1 0.00000000
>         5
>   0 1 0 0.00000000
>   1 0 0 0.00000000
>   0 0 1 0.00000000
>         6
>   1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.00000000
>         7
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         8
> ---------------------------------------------------------------------------
> Calculating film in /home/vandao/WIEN2k/vandao/film
> on Fisica-Host-Wien2K with PID 29713
> using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT
>
>
>      start 	(Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go)
>
>      cycle 1 	(Tue Feb 14 15:55:04 BRST 2012) 	(400/99 to go)
>
>>    lapw0 	(15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w
>>    lapw1  -c -up    	(15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k
> 0+364744io 0pf+0w
>>    lapw1  -c -dn    	(15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k
> 0+361968io 0pf+0w
>>    lapw2 -c -up    	(15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io 0pf+0w
> error: command   /WIENROOT/lapw2c uplapw2.def   failed
>
>>    stop error
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671