I'm a beginner of vasp and vsts, so maybe I meet some simple problem but I can't solve it.
I unzip the vtstscripts.gzip in a directory, and put POSTCAR00, POSCAR07 together, and type 'nebmake.pl POSCAR00 POSCAR07 6' in Xshell, the result is '-bash: nebmake.pl: command not found'. So it's failed. How can I get the intermediate images?
Thanks for any help!
How to use the script?
Moderator: moderators
Re: How to use the script?
Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
Re: How to use the script?
[quote=graeme post_id=10857 time=1539778815 user_id=2]
Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
[/quote]
Thanks for answer, but I am not familiar with linux, so could you tell me how to put the directory in my path?
I write this line 'export vtstscritpsPATH='me/vasp/vtstscripts:$vtstscritps'' in .bashrc, is it right?
I unzip that file and put it on 'me/vasp/vtstscripts'.
Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
[/quote]
Thanks for answer, but I am not familiar with linux, so could you tell me how to put the directory in my path?
I write this line 'export vtstscritpsPATH='me/vasp/vtstscripts:$vtstscritps'' in .bashrc, is it right?
I unzip that file and put it on 'me/vasp/vtstscripts'.
Re: How to use the script?
try:
export PATH = me/vasp/vtstscripts:$PATH
If you need more help with these kinds of issues, see if there is someone in your lab who has some basic linux experience.
export PATH = me/vasp/vtstscripts:$PATH
If you need more help with these kinds of issues, see if there is someone in your lab who has some basic linux experience.
Re: How to use the script?
Thank you, I have done it successfully.
But it gives warning that "WARNING: BASIS VECTORS ARE NOT THE SAME "
Since POSCAR00 AND POSCAR07 is structure after optimizing, the basis is usually different, so is it matter?
But it gives warning that "WARNING: BASIS VECTORS ARE NOT THE SAME "
Since POSCAR00 AND POSCAR07 is structure after optimizing, the basis is usually different, so is it matter?
Re: How to use the script?
Start by relaxing both the initial and final states with the same cell shape.
It is possible to do NEB calculation in which the cell changes shape (the solid-state NEB), but it is more difficult to understand the energy barriers. As a beginner, start simple.
It is possible to do NEB calculation in which the cell changes shape (the solid-state NEB), but it is more difficult to understand the energy barriers. As a beginner, start simple.
Re: How to use the script?
Could you explain how to implement SSNEB when interpolating images? I have thus far been using nebmake.pl to get intermediate structures but would like to refine my images using solid-state as the cell vectors are changing.
Re: How to use the script?
You can just use nebmake.pl for the initial path and then use the SSNEB to converge the path.
Re: How to use the script?
Thank you; I'm not sure I completely understand. When I use nebmake.pl the interpolated image POSCAR's appear in my directory, after which I perform SCF. Where here would SSNEB be implemented? I am also unsure of how this would be done using the scripts in vtstscripts.tgz.
Re: How to use the script?
The SSNEB is implemented in our vtstcode, which can be linked into your vasp binary. If a change in the cell along a path is detected, it will be used by default.
Re: How to use the script?
It sounds like you're encountering a problem with the VASP VTST scripts. "nebmake.pl" is a script used to generate the intermediate images in a NEB (Nudged Elastic Band) calculation, which is a commonly used method to calculate the minimum energy path between two reactants.
https://apkcor.com/download-clash-of-clans-mod-apk/
The error message you're encountering, "command not found", indicates that the system is unable to find the script. To resolve the issue, try the following steps:
Check the file path: Make sure that the "nebmake.pl" script is located in a directory that is included in your system's PATH environment variable. You can check your PATH environment variable by typing "echo $PATH" in your terminal.
Make the script executable: If the file is located in a directory that is included in your PATH, make sure that it is marked as executable by using the "chmod" command. For example, "chmod +x nebmake.pl".
Try the full path: If the script is still not found, try specifying the full path to the script when running it. For example, "./nebmake.pl POSCAR00 POSCAR07 6".
Check dependencies: The script may require other dependencies to be installed on your system, such as Perl and related modules. Make sure that these dependencies are installed and configured correctly.
Note: The specific steps for resolving this error may vary depending on the system and environment you're using. If you continue to encounter issues, you may need to consult the VASP VTST scripts documentation or reach out to the developer for further assistance.
https://apkcor.com/download-clash-of-clans-mod-apk/
The error message you're encountering, "command not found", indicates that the system is unable to find the script. To resolve the issue, try the following steps:
Check the file path: Make sure that the "nebmake.pl" script is located in a directory that is included in your system's PATH environment variable. You can check your PATH environment variable by typing "echo $PATH" in your terminal.
Make the script executable: If the file is located in a directory that is included in your PATH, make sure that it is marked as executable by using the "chmod" command. For example, "chmod +x nebmake.pl".
Try the full path: If the script is still not found, try specifying the full path to the script when running it. For example, "./nebmake.pl POSCAR00 POSCAR07 6".
Check dependencies: The script may require other dependencies to be installed on your system, such as Perl and related modules. Make sure that these dependencies are installed and configured correctly.
Note: The specific steps for resolving this error may vary depending on the system and environment you're using. If you continue to encounter issues, you may need to consult the VASP VTST scripts documentation or reach out to the developer for further assistance.