[Wien] [Junk released by User action] Re: Error while calculating elastic constant using IRelast

[413119008 at nitt.edu]

Sir

     how to apply this patch to the file.


Quoting Gavin Abo <gabo13279 at gmail.com>:

> That may be due to a gfortran compiler incompatibility with the  
> code.  There is an experimental patch named "calLa_Pre_elast.patch"  
> that you could give a try.  It is at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
>
> Kind Regards,
>
> Gavin
> WIEN2k user
>
> On 7/4/2022 7:46 AM, 413119008 at nitt.edu wrote:
>>
>> Respected sir,
>>
>>                       I am using WIEN at K.21.1 in my work station  
>> with ubuntu OS.I was trying to do the Elastic constant calculation  
>> using IRelast,but i was getting folllowing error.
>>
>> I run 'set_elast_lapw'
>> then give no.of pressure
>> then value of pressure
>> After that i am getting as mentioned below
>>
>>
>> Read data from line 8 ....
>> At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
>> Fortran runtime error: Constant string in input format
>> (' V0,B(GPa),BP,E0',3f15.4,f18.6)
>>                                 ^
>>
>> Error termination. Backtrace:
>> #0  0x154aa00e932a
>> #1  0x154aa00e9ed5
>> #2  0x154aa00ea69d
>> #3  0x154aa0253cb1
>> #4  0x154aa0262101
>> #5  0x154aa026372c
>> #6  0x154aa02642d2
>> #7  0x55d47934d7ef
>> #8  0x55d47934cd7e
>> #9  0x154a9f960c86
>> #10  0x55d47934cdb9
>> #11  0xffffffffffffffff
>> cp: cannot stat 'init.struct': No such file or directory
>>
>>
>>    (C)by Morteza Jamal
>>          (2014)
>>    *****  * *      ******
>>      *    *   *    *
>>      *    * *      ******
>>      *    * *      *
>>    *****  *   *    ******
>>
>>
>> #######################################
>> #          set_elast_lapw
>>
>> #######################################
>> #     C_set_elast_lapw prepares       #
>> #    Directories  and job files.      #
>> #     C(2017) by Morteza Jamal        #
>> #      it creates   c11+2c12,         #
>> #       c11-c12, and c44 directories  #
>> #       and CUBIC.job file            #
>> #             in them                 #
>> #      which must be executed         #
>> #      and can be analyzed by         #
>> #         C_ana_elast_lapw            #
>> #######################################
>> cp: -r not specified; omitting directory '../../MgO/.'
>> cp: -r not specified; omitting directory '../../MgO/..'
>>
>> So i kindly request to help me to correct this error.
>>
>> with regards
>> Narayanan Namboodiri P
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:   
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html