[Wien] Gd structure

[Gavin Abo]

Your struct file looks like it as the rounding problem mentioned before 
on the list (positions with 1/3 or 2/3). Run the program "x patchsymm" 
and see it if generates a Gd.struct_new file with the rounding fixed.

On 12/16/2012 5:58 PM, Chemam faïçal wrote:
> Dear Users
> i'm new user to wien2k
>
>  I try to calculate the electronic properties of Gd,
> after a starting a SCF calculation i'm blocked in
> *Error in LAPW1*
> * 'SELECT' - no energy limits found for L= 0 *
> * 'SELECT' - E-bottom    4.25500   E-top -200.00000 *
>
> when i changed the the Gd.in1  (line in red )from to
>
> *WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)*
> *  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT*
> *  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)*
> * 0    0.30      0.000 CONT 1*
> * 0   -3.43      0.001 STOP 1 CONT1*
> * 1   -1.67      0.002 CONT 1*
> * 1    0.30      0.000 CONT 1*
> * 3    0.30      0.005 CONT 1*
> * 2    0.30      0.005 CONT 1*
> *K-VECTORS FROM UNIT:4  -13.0       2.5   221 emin/emax/nband*
> i found this error
> *Error in LAPW1*
> * 'LOPW' - Plane waves exhausted*
>
> the Gd.struct is
> Gd
> H   LATTICE,NONEQUIV.ATOMS:  1194_P63/mmc
> MODE OF CALC=RELA unit=ang
>   6.871047  6.871047 10.927535 90.000000 90.000000120.000000
> ATOM  -1: X=0.33330000 Y=0.66670000 Z=0.25000000
>           MULT= 6          ISPLIT= 4
> ATOM  -1:X= 0.66670000 Y=0.33330000 Z=0.75000000
> ATOM  -1:X= 0.66660000 Y=0.33330000 Z=0.75000000
> ATOM  -1:X= 0.33340000 Y=0.66670000 Z=0.25000000
> ATOM  -1:X= 0.33330000 Y=0.66660000 Z=0.25000000
> ATOM  -1:X= 0.66670000 Y=0.33340000 Z=0.75000000
> Gd         NPT=  781  R0=0.00000010 RMT=    2.0000   Z: 64.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        1
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        2
>  0-1 0 0.00000000
>  1-1 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
>  1-1 0 0.00010000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        5
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        6
>  1 0 0 0.00000000
>  1-1 0 0.00010000
>  0 0 1 0.00000000
>        7
> -1 1 0 0.99990000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>        8
> -1 1 0 0.99990000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        9
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       10
> -1 0 0 0.00000000
> -1 1 0 0.99990000
>  0 0 1 0.50000000
>       11
>  0 1 0 0.00000000
> -1 1 0 0.99990000
>  0 0-1 0.00000000
>       12
>  0 1 0 0.00000000
> -1 1 0 0.99990000
>  0 0 1 0.50000000
>       13
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.50000000
>       14
> -1 1 0 0.99990000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       15
> -1 1 0 0.99990000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       16
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       17
> -1 0 0 0.00000000
> -1 1 0 0.99990000
>  0 0-1 0.00000000
>       18
>  1-1 0 0.00010000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>       19
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       20
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>       21
>  1-1 0 0.00010000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       22
>  1-1 0 0.00010000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       23
>  1 0 0 0.00000000
>  1-1 0 0.00010000
>  0 0-1 0.50000000
>       24
>
>
> Regards
>
>
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