[Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

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