[Wien] Error while calculating elastic constant using IRelast

[413119008 at nitt.edu]

Thank you very much sir.Now its working fine.


with regards,

Narayanan Namboodiri P
Research scholar







Quoting Gavin Abo <gabo13279 at gmail.com>:

> On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the  
> .in1 file format of the second line should be:
>
> 7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )
>
> However, your MgO.in1 has:
>
>  8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>
> The value for MAX L IN WF must be an integer (e.g., 10), but the  
> error is happening because you put a float (e.g. 8.0).
>
> [1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
>
> Kind Regards,
>
> Gavin
> WIEN2k user
>
>
> On 7/5/2022 10:21 AM, 413119008 at nitt.edu wrote:
>>
>> i have attached the file with the mail.Please find the attachment
>>
>> with regards
>>
>> Narayanan
>>
>> Quoting Gavin Abo <gabo13279 at gmail.com>:
>>
>>> 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