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Empty MODECAR
Posted: Sat Sep 01, 2012 1:11 am
by sungeng
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
Posted: Sun Sep 02, 2012 1:35 am
by lgxyz
Maybe the six line of POSCARs should not contain element name.
Re: Empty MODECAR
Posted: Sun Sep 02, 2012 3:37 am
by sungeng
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....
Re: Empty MODECAR
Posted: Sun Sep 02, 2012 12:24 pm
by sungeng
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
Re: Empty MODECAR
Posted: Sun Sep 02, 2012 1:12 pm
by graeme
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
Posted: Mon Sep 03, 2012 12:49 am
by sungeng
This is my neb file which is a calculation for CO dissociation on Rh(111) surface.
Thank you
Re: Empty MODECAR
Posted: Mon Sep 03, 2012 1:49 am
by 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?
Re: Empty MODECAR
Posted: Mon Sep 03, 2012 2:47 am
by sungeng
[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
Re: Empty MODECAR
Posted: Mon Sep 03, 2012 2:53 am
by graeme
Ok, good to hear Perhaps we need to update our distribution.
Re: Empty MODECAR
Posted: Thu Sep 06, 2012 1:24 am
by lgxyz
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!
Re: Empty MODECAR
Posted: Thu Sep 06, 2012 1:49 am
by graeme
You can always download the latest code using the instructions here:
http://theory.cm.utexas.edu/henkelman/code/
Re: Empty MODECAR
Posted: Wed Sep 19, 2012 3:04 am
by lgxyz
I have download the latest version of vtstscript, but the genarated MODECAR is still empty. Pls give suggestions! Thanks!
Re: Empty MODECAR
Posted: Wed Sep 19, 2012 5:20 pm
by graeme
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
Posted: Thu Sep 20, 2012 9:17 am
by lgxyz
Yes. I got MODECAR using the latest scripts. Thanks very much!