[Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

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
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