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

[Gavin Abo]

There is more than one way to apply it.  However, the easiest way I have 
found to apply it is as follows:

1. I go to: 
https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch

2. I click on the Raw button

3. I get the raw url, which is:

https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch

I either use wget (or curl) latter to download the patch to my computer.

4. To apply the patch, I enter the commands shown below in a bash terminal:

username at computername:~/Desktop$ cd $WIENROOT/SRC_IRelast
username at computername:~/WIEN2k/SRC_IRelast$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch
...
username at computername:~/WIEN2k/SRC_IRelast$ patch -b calLa_Pre_elast.f 
calLa_Pre_elast.patch
patching file calLa_Pre_elast.f
username at computername:~/WIEN2k/SRC_IRelast$ cd ..
username at computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
   Selection: S
...
    Which program to recompile? IRelast
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

      Press RETURN to continue

   Selection: Q

Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 4:32 AM, 413119008 at nitt.edu wrote:
> 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
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