Empty MODECAR
Moderator: moderators
Empty MODECAR
when I finished a CNEB calculation successfully, then I used the nebresult.pl scripts, there was no problem. But the next step, when I use the neb2dim.pl to generate the files for a new dimer calculation, the MODECAR is empty, why?
Re: Empty MODECAR
Maybe the six line of POSCARs should not contain element name.
Re: Empty MODECAR
lgxyz wrote:
> Maybe the six line of POSCARs should not contain element name.
I have tried removed the sixth line of element name of POSCARs, but the MODECAR still is empty....
> Maybe the six line of POSCARs should not contain element name.
I have tried removed the sixth line of element name of POSCARs, but the MODECAR still is empty....
Re: Empty MODECAR
some new information, I have tried the modemake.pl script, it can generate the MODECAR right, so it should be the fault of neb2dim.pl scripts, so how could i modify the scripts.
thank you for help in advance
thank you for help in advance
Re: Empty MODECAR
If you can post a .tar.gz file of the neb run, it will help to debug this and fix the scripts.
Re: Empty MODECAR
This is my neb file which is a calculation for CO dissociation on Rh(111) surface.
Thank you
Thank you
- Attachments
-
- co-dis.tar.gz
- co_dis neb files
- (9.03 MiB) Downloaded 1022 times
Re: Empty MODECAR
Something strange is going on. When I run neb2dim.pl in your calculation, it is running fine and I get a MODECAR.
Did you download all of the vtstscripts into a directory from which neb2dim.pl is run?
If yes, do you get any error messages when you run the script?
Did you download all of the vtstscripts into a directory from which neb2dim.pl is run?
If yes, do you get any error messages when you run the script?
Re: Empty MODECAR
[quote="graeme"]Something strange is going on. When I run neb2dim.pl in your calculation, it is running fine and I get a MODECAR.
Did you download all of the vtstscripts into a directory from which neb2dim.pl is run?
If yes, do you get any error messages when you run the script?[/quote]
I just tried to replace my script neb2dim.pl and modemake.pl with the revised ones 835 and 806 by Henkelman group, and now it works well.
And for your questions, when I run the old script, there was no error messages.
thank you for your help
Did you download all of the vtstscripts into a directory from which neb2dim.pl is run?
If yes, do you get any error messages when you run the script?[/quote]
I just tried to replace my script neb2dim.pl and modemake.pl with the revised ones 835 and 806 by Henkelman group, and now it works well.
And for your questions, when I run the old script, there was no error messages.
thank you for your help
Re: Empty MODECAR
Ok, good to hear Perhaps we need to update our distribution.
Re: Empty MODECAR
hi, sungeng
"I just tried to replace my script neb2dim.pl and modemake.pl with the revised ones 835 and 806 by Henkelman group, and now it works well."
How to get the revised ones 835 and 806? Thanks very much!
"I just tried to replace my script neb2dim.pl and modemake.pl with the revised ones 835 and 806 by Henkelman group, and now it works well."
How to get the revised ones 835 and 806? Thanks very much!
Re: Empty MODECAR
You can always download the latest code using the instructions here:
http://theory.cm.utexas.edu/henkelman/code/
http://theory.cm.utexas.edu/henkelman/code/
Re: Empty MODECAR
I have download the latest version of vtstscript, but the genarated MODECAR is still empty. Pls give suggestions! Thanks!
Re: Empty MODECAR
I just updated the vtstscripts on our web page. Please check again, and perhaps send me your files if there is still a problem.
Re: Empty MODECAR
Yes. I got MODECAR using the latest scripts. Thanks very much!