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

[413119008 at nitt.edu]

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




Quoting Gavin Abo <gabo13279 at gmail.com>:

> 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