[Wien] Error coming from .timeso_X

[Maciej Polak]

Dear Lyudmila,

Thank you for the reply. I agree that this looks like LAPACK related 
stuff. I'm curious though, how does it get there?

My case.inso and case.struct are fine I hope (case.struct is an effect 
of geometry optimization, and it looks fine in xcrysden and the forces 
are small). See below (i shortened the struct file because its long).

case.inso:

> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>     0 0 1                           h,k,l (direction of magnetization)
>  0                       number of atoms with RLO
> 0 0      number of atoms without SO, atomnumbers

case.struct:

> blebleble
> P                           54    1 P1
> RELA
>  24.147697 24.147697 24.147697 60.000000 60.000000 60.000000
> ATOM  -1: X=0.99381727 Y=0.99276996 Z=0.01302325
>           MULT= 1          ISPLIT= 8
> Ge1        NPT=  781  R0=0.00005000 RMT= 2.24        Z: 32.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
....... several dozens of other atoms ......
> ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
>           MULT= 1          ISPLIT= 8
> Ge54       NPT=  781  R0=0.00005000 RMT= 2.24        Z: 32.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    1      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1

Thank you!

Best regards

Maciej Polak






On 06/29/2016 01:28 PM, Lyudmila Dobysheva wrote:
> 29.06.2016 12:11, Maciej Polak wrote:
>> I have trouble with running run_lapw with the "so" switch in parallel.
>> I narrowed down the origin of this error to be located in .timeso_X
>> files (.timeso_1).
>>> info in pzheevx16           5 2           1
>>> {    1,    0}:  On entry to
>>> PZUNMTR parameter number    5 had an illegal value
>>>  info in pzheevx16:           5
>>> {    1,    1}:  On entry to
>>> PZSTEIN parameter number    4 had an illegal value
>
> The diagnostics reminds me of those of LAPACK procedures.
>
> While our experts think, send additional information: case.inso file, 
> and possibly the struct file.
>
> Best wishes
>   Lyudmila Dobysheva
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