How to use alamode correctly

Hi everyone,
I have correctly compiled and tested Alamode, but after setting the environment variable ALAMODE_DIR to point to the root directory of Alamode as shown in the help file, I encountered the following error message during the call. Could you please give some advice?
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It’s hard to know what’s going on here without having access to your computer. The obvious thing is to make sure that your alamode distribution is in /home/etc/alamode-1.3.0 as specified. In other words there should be a sub-directory called “alm” that contains an executable called “alm”. Try typing:

ls /home/etc/alamode-1.3.0/alm/alm

If you get a response that includes “No such file or directory” this means that you haven’t installed Alamode in the place you’ve specified & hence the problem.

Thank you, Professor! I can now use alamode normally, but I have a problem. When I set ala_mode to displace , it only outputs cubic_DFEST , but not harmonic_DFSET . Also, when I set ala_mode to fit_harmonic , it doesn’t output or modify any files (shouldn’t it generate a harmonic.xml file?). What could be the issue? :grinning:

When GULP runs alamode the setup is to compute the thermal conductivity & so a file that ends cubic.xml is produced. I think you’ll need to check the Alamode documentation to find out how to generate the harmonic.xml (perhaps by only doing a force constant calculation).