[Wien] heavy element

[Stefaan Cottenier]

>      I am sorry, I use a wrong unit for crystall parameters.

And moreover, your choice of RMT's if far from optimal. See the FAQ 

http://www.wien2k.at/reg_user/faq/rmt.html

Stefaan




>   ----- Original Message ----- 
>   From: xietian
>   To: wien at zeus.theochem.tuwien.ac.at
>   Sent: Tuesday, August 09, 2005 7:39 PM
>   Subject: [Wien] heavy element
> 
> 
>   Dear Wien Users:
>           Does anybody have experience for heavy element
> calculation?
>           I followed those instructions in both FAQ and diget(change
> parameters in input files), but the error remains: `Select
> error...........................`
> 
>          The ErB4.struct file is as follows:
> 
>   ErB4
>   P   LATTICE,NONEQUIV.ATOMS:  4127_P4/mbm
>   MODE OF CALC=RELA unit=bohr
>     7.071000  7.071000  4.000000 90.000000 90.000000 90.000000
>   ATOM  -1: X=0.31830000 Y=0.81830000 Z=0.00000000
>             MULT= 4          ISPLIT= 8
>         -1: X=0.68170000 Y=0.18170000 Z=0.00000000
>         -1: X=0.18170000 Y=0.31830000 Z=0.00000000
>         -1: X=0.81830000 Y=0.68170000 Z=0.00000000
>   Er1        NPT=  781  R0=0.00001000 RMT=    1.8000   Z: 68.0
>   LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
>                        0.0000000 0.7071068 0.7071068
>                       -1.0000000 0.0000000 0.0000000
>   ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.20310000
>             MULT= 4          ISPLIT=-2
>         -2: X=0.00000000 Y=0.00000000 Z=0.79690000
>         -2: X=0.50000000 Y=0.50000000 Z=0.20310000
>         -2: X=0.50000000 Y=0.50000000 Z=0.79690000
>   B 1        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
>   LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                        0.0000000 1.0000000 0.0000000
>                        0.0000000 0.0000000 1.0000000
>   ATOM  -3: X=0.08590000 Y=0.58590000 Z=0.50000000
>             MULT= 4          ISPLIT= 8
>         -3: X=0.91410000 Y=0.41410000 Z=0.50000000
>         -3: X=0.41410000 Y=0.08590000 Z=0.50000000
>         -3: X=0.58590000 Y=0.91410000 Z=0.50000000
>   B 2        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
>   LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
>                        0.0000000 0.7071068 0.7071068
>                       -1.0000000 0.0000000 0.0000000
>   ATOM  -4: X=0.17670000 Y=0.03820000 Z=0.50000000
>             MULT= 8          ISPLIT= 8
>         -4: X=0.82330000 Y=0.96180000 Z=0.50000000
>         -4: X=0.96180000 Y=0.17670000 Z=0.50000000
>         -4: X=0.03820000 Y=0.82330000 Z=0.50000000
>         -4: X=0.32330000 Y=0.53820000 Z=0.50000000
>         -4: X=0.67670000 Y=0.46180000 Z=0.50000000
>         -4: X=0.46180000 Y=0.32330000 Z=0.50000000
>         -4: X=0.53820000 Y=0.67670000 Z=0.50000000
>   B 3        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
>   LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                        0.0000000 1.0000000 0.0000000
>                        0.0000000 0.0000000 1.0000000
>     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
>   -1 0 0 0.5000000
>    0 1 0 0.5000000
>    0 0-1 0.0000000
>          5
>    1 0 0 0.5000000
>    0-1 0 0.5000000
>    0 0-1 0.0000000
>          6
>    0 1 0 0.5000000
>    1 0 0 0.5000000
>    0 0-1 0.0000000
>          7
>    0-1 0 0.5000000
>   -1 0 0 0.5000000
>    0 0-1 0.0000000
>          8
>   -1 0 0 0.0000000
>    0-1 0 0.0000000
>    0 0-1 0.0000000
>          9
>    1 0 0 0.0000000
>    0 1 0 0.0000000
>    0 0-1 0.0000000
>         10
>    0 1 0 0.0000000
>   -1 0 0 0.0000000
>    0 0-1 0.0000000
>         11
>    0-1 0 0.0000000
>    1 0 0 0.0000000
>    0 0-1 0.0000000
>         12
>    1 0 0 0.5000000
>    0-1 0 0.5000000
>    0 0 1 0.0000000
>         13
>   -1 0 0 0.5000000
>    0 1 0 0.5000000
>    0 0 1 0.0000000
>         14
>    0-1 0 0.5000000
>   -1 0 0 0.5000000
>    0 0 1 0.0000000
>         15
>    0 1 0 0.5000000
>    1 0 0 0.5000000
>    0 0 1 0.0000000
>         16
> 
> 
>                                                          Sincerely
> yours,
> 
> T. Xie
> 
> 
>
----------------------------------------------------------------------------
> --
> 
> 
>   _______________________________________________
>   Wien mailing list
>   Wien at zeus.theochem.tuwien.ac.at
>   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be