optical erreur

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aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

optical erreur

Post by aslassi » Tue Apr 01, 2014 2:23 pm

I tried to make a calculated optical properties. but I have found a following error: it Please could you help me.
Please, give the name of the data file ...
The name of the data file is :
toptic_2.in
Please, give the name of the output file ...
The name of the output file is :
toptic_2.out
Please, give the root name for the (non)linear optical data output file ...
The root name of the output files is :
toptic_2

hdr_io : ERROR -
The first line of the (WF, DEN or POT) file read in unit 10 is erroneous.
headform is 57, while it should be 23, 34, 40, 41, 42, 44 or 53.
Action : check the correctness of your file.

leave_new : decision taken to exit ...

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: optical erreur

Post by gmatteo » Tue Apr 01, 2014 8:45 pm

You are trying to read a WFK file generated with a recent version of Abinit but the optic
tool found in your $PATH is too old and does not support the new fileformat.

Use the shell command:

$ whereis optic

to print the location of the executable.
Make sure you are using a version of optic that matches the one used to generate the WFK file

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Wed Apr 02, 2014 10:48 am

think you,
I have changed the version abinit. but I found the same problem: I used
- Abinit-6.10.3
- Version 5.3.4 of OPTIC

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: optical erreur

Post by gmatteo » Wed Apr 02, 2014 5:02 pm

Note that I was suggesting to change the version of optic, and not the version of Abinit

The version of optic you are using is too old.
OPTIC-5.3.4 cannot read the WFK file produced by Abinit-6.10.3
since we have introduced new formats for the WFK file.
Use Optic version 6.10.3, the executable is located inside ~abinit-6-10.3/src/98_main/
where ~abinit is the directory containing the source code used to compile the abinit executable
you are using in your calculations.

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Wed Apr 02, 2014 8:14 pm

Dear;
yes, I used optic located in abinit6.8.3/src/98_main. but I found the same problem

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Wed Apr 02, 2014 8:17 pm

Dear;
yes, I used optic located in abinit6.10.3/src/98_main. but I found the same problem. i used the inputs from optical tutorial

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: optical erreur

Post by gmatteo » Wed Apr 02, 2014 9:08 pm

So the next questions are:

1) "Which version of Abinit di you use to generate the files you are trying to read with optics?"

2) Can you complete the optic tutorial, if you use the executables (abinit, optic) located in abinit6.8.3/src/98_main

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Wed Apr 02, 2014 9:37 pm

dear
I used several version abinit source ( 7.6.2.... and 6.10.3 6.8.3 etc). for each version I used abinit; optic are in abinit/src/98_main ( excutable optic for every defirent version). but every time I find the same problem

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: optical erreur

Post by gmatteo » Wed Apr 02, 2014 9:46 pm

Configuration options, compiler?
Attach the output of configure (config.log) and the complete output produced by optic
when the calculation stops

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Thu Apr 03, 2014 10:43 am

Dear,
please find these files.
note that the files toptic_2.out is not created
Attachments
config.log
confi.log
(124.61 KiB) Downloaded 299 times

aslassi
Posts: 8
Joined: Tue Apr 01, 2014 1:49 pm

Re: optical erreur

Post by aslassi » Mon Apr 07, 2014 11:07 am

hello,
I have done every thing to overcome this problem. mias, Still I find the same problem.

Cordially

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