[Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

There appears to a problem with the contents of your MgO.in1 file.  You 
would need to share your MgO.in1 file, if you need further assistance 
with that.

Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119008 at nitt.edu wrote:
> Thank you very much sir for your help.Now that error is resolved.
> But again in SCF calculation i am getting error.I have attached the 
> error below
>
> STOP KGEN ENDS
>  next is dstart
>>   dstart  -p    (20:17:43) running dstart in single mode
> STOP DSTART ENDS
> 2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
> -----> new MgO.in0 generated
>   init_lapw finished ok
> running dstart in single mode
> STOP DSTART ENDS
> 2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
> 0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
> clmextrapol_lapw has generated a new MgO.clmsum
> STOP  LAPW0 END
> At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
> Fortran runtime error: Bad integer for item 2 in list input
>
> Error termination. Backtrace:
> #0  0x14596cea132a
> #1  0x14596cea1ed5
> #2  0x14596cea269d
> #3  0x14596d00eba4
> #4  0x14596d011e9a
> #5  0x14596d013379
> #6  0x562e1cb22db5
> #7  0x562e1cb26396
> #8  0x562e1cafbd3e
> #9  0x14596c2cac86
> #10  0x562e1cafbd69
> #11  0xffffffffffffffff
> grep: lapw2*.error: No such file or directory
>
>>   stop error