[Wien] [SPAM?] lapw2-error with wien2k_03

[Kevin Jorissen]

Might be ghostbands or so.  Check the help-file; does it contain '****'
where there should be a floating point number?

Kevin.

----- Original Message -----
From: "mengqiu cai" <caimengqiu at yahoo.com.cn>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, June 19, 2003 9:50 AM
Subject: [Wien] [SPAM?] lapw2-error with wien2k_03


>
> Dear wien user and author:
>
>       I am a wien user with Wien2k_03 version. The system is Redhet 8.0
with PGI complier.   I encounter a error n lapw2 when I run the code with
TiO2 example.
>
>  LAPW0 END
>
>  LAPW1 END
>
> PGFIO-F-231/formatted read/unit=1002/error on data conversion.
>
>  File name = ./TiO2.help032    formatted, sequential access   record =
1565
>
>  In source file outp.f, at line number 181
>
> Who have the same problem?
>
> Thank you in advance!
>
>                                                               your
sincerely
>
> The TiO2.struct file is generated by w2web as followed:
>
>
>
>  TiO2
> P   LATTICE,NONEQUIV.ATOMS:  2136_P42/mnm
> MODE OF CALC=RELA unit=bohr
>   8.682000  8.682000  8.682000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.50000000 Y=0.50000000 Z=0.50000000
> Ti         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 22.0
> LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
>                     -0.7071068 0.7071068 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.30000000 Y=0.30000000 Z=0.00000000
>           MULT= 4          ISPLIT= 8
>       -2: X=0.70000000 Y=0.70000000 Z=0.00000000
>       -2: X=0.20000000 Y=0.80000000 Z=0.50000000
>       -2: X=0.80000000 Y=0.20000000 Z=0.50000000
> O          NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
> LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
>                      0.0000000 0.7071068 0.7071068
>                     -1.0000000 0.0000000 0.0000000
>   16      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
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>        3
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>        4
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0-1 0.0000000
>        5
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>        6
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.0000000
>        7
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        8
>  0 1 0 0.5000000
> -1 0 0 0.5000000
>  0 0 1 0.5000000
>        9
>  0-1 0 0.5000000
>  1 0 0 0.5000000
>  0 0-1 0.5000000
>       10
>  0-1 0 0.5000000
>  1 0 0 0.5000000
>  0 0 1 0.5000000
>       11
> -1 0 0 0.5000000
>  0 1 0 0.5000000
>  0 0-1 0.5000000
>       12
> -1 0 0 0.5000000
>  0 1 0 0.5000000
>  0 0 1 0.5000000
>       13
>  1 0 0 0.5000000
>  0-1 0 0.5000000
>  0 0-1 0.5000000
>       14
>  1 0 0 0.5000000
>  0-1 0 0.5000000
>  0 0 1 0.5000000
>       15
>  0 1 0 0.5000000
> -1 0 0 0.5000000
>  0 0-1 0.5000000
>       16
>
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>
> ---------------------------------
> Do You Yahoo!?
> 网恋的诠释：真情还是放纵？