[Wien] Error during scf calculation of PbI2

[Gavin Abo]

Yes, the SELECT error can be due to a bad struct file:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html

You are correct to post the struct file as the problem is likely do to it.

I see 0.66670000 in your struct file below instead of perhaps 
0.66666667, did you check if you have the 2/3 and 1/3 problem with your 
struct file:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10094.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06287.html


On 1/13/2020 10:13 PM, Subhasis Panda 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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