Dear Expertise
I am a beginner in VASP and I am trying to use the available scripts from the VTST.Tools for calculating different properties such as Bader charge transfer from surface to adsorbed molecule.
For example when I am trying to use the chgsum.pl script to sum up the AECCAR0 and AECCAR2, it's not executing and showing off some error command. But some other different scripts without any extension are working. I heard that these scripts with ".pl" extension are in "perl" format.
Herein I have attached a screenshot of the error command and also the related files. So how should I change the script file to execute in my linux system or any other possible solution? Frankly speaking I know very little about scripting. My system supports Fortran90/95 system.
Thank you in advance.
Hi Arindam,
You can turn to the Bader forum for related technical problems.
Regards.
http://theory.cm.utexas.edu/forum/viewforum.php?f=1
You are using bash to interoperate a perl script. You can use "chgsum.pl. AECCAR0 AECCAR2". Also make sure that your chgsum.pl has "+x" permission on.
Sometimes you must indicate the language before the command, i.e. try this command line instead:
>> perl path.../chgsum.pl AECCAR0 AECCAR2
hope this helps.
chgsum.pl has the header "#!/usr/bin/env perl", which tells the system to use perl to interpret this script when it is executed. Thus it is Okey to just use path_to_ chgsum.pl to execute it. For those scripts without the header you do need to specify the interpreter. I think most of the scripts in vtstscripts have proper headers.
Currently, I'm doing Bader charge transfer calculation for selected TMDs using vasp 5.4.4 version. How ever, I faced problem while adding AECCAR0 and AECCAR2 using chgsum.pl script. I executed like this: chgsum.pl AECCAR0 AECCAR2, results error, i.e., "command not found..." . On the other hand when i included ( ), like this "chgsum.pl (AECCAR0) (AECCAR2)" sent me this error message :-bash: syntax error near unexpected token `AECCAR0'. I tried with both #!/usr/bin/bash and #!/usr/bin/env perl script header . But still got error. So would any one who experienced such kind of problem suggest me to overcome the problem? N.B. I tried the suggestions given by both Liang Zhang and Ofer Neufeld, the above two guys. Thank you in advance!
@ Shimelis Shumi , you are missing ./
The exact command to sum up these files are ./ chgsum.pl AECCAR0 AECCAR2
Also do not forget to make executable the script file by running the [chmod +x chgsum.pl]
I am getting the following error even after chmod +x. Could anyone please help?
$./chgsum.pl AECCAR0 AECCAR2
Can't open file No such file or directory at ./chgsum.pl line 7.
Thank you
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