[Wien] Error during scf calculation of PbI2

[Laurence Marks]

You positions are wrong -- just look at them! You have PbI6 with
overlapping atoms because you have 0.33330000 for instance, and need
0.33333333.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Jan 13, 2020, 23:10 Subhasis Panda <onnyorup.iit at gmail.com> wrote:

> Dear wien2k users,
> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
> trying to estimate the energy of PbI2 and RbI. I've already calculated the
> energy for  RbPbI3.
>
> During the run_lapw step, the following error is encountered. Looking
> forward to your kind help.
>
> "hup: Command not found.
>
>  LAPW0 END
> SELECT - Error
> grep: lapw2*.error: No such file or directory
>
> >   stop error"
>
> I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations.
>
> Following is the struct file.
>
>
> pbi2-3
> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
> MODE OF CALC=RELA unit=ang
>   8.613375  8.613375 13.201632 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> Pb         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 82.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.26750000
>           MULT= 6          ISPLIT= 8
>       -2: X=0.66670000 Y=0.33330000 Z=0.73250000
>       -2: X=0.33330000 Y=0.66660000 Z=0.26750000
>       -2: X=0.66670000 Y=0.33340000 Z=0.73250000
>       -2: X=0.33340000 Y=0.66670000 Z=0.26750000
>       -2: X=0.66660000 Y=0.33330000 Z=0.73250000
> I          NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 53.000
> LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
>                      0.0000000-0.8660254 0.5000000
>                      1.0000000 0.0000000 0.0000000
>   12      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        1
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        3
> -1 1 0 0.00000000
>  0 1 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 1 0 0.00000000
>  0 0-1 0.00000000
>        6
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>        7
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        8
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        9
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       10
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       11
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       12
>
>
> --
>
>
>
> Best regards,
> ------------------------------------------------------------
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -------------------------------------------------------------
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