QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Jin You Lu on September 6, 2016, 21:57
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Dear Sir
I want to scan the lattice to find minimum total energy of structure.
So i use the file in the tutorial to practice it , but it always struck in the calculating Kinetic matrix.
Please check the attached files,thanks
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The error isn't reproduced by the Atomistix ToolKit 2016.a1 [Build 3750602].
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I am using the Latest official release: Version 2016.0 (June 21, 2016) (64bit Wins).
So where i can find 2016a1 version.
Thanks
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2016.a1 is a pre-release version, so you should keep using 2016.0 until 2016.1 comes out.
I could not reproduce on Ubuntu 64-bit, so I will have to check if it appears on Windows for me. Could you try running it again? It is a very quick script.
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This is a bug in ATK 2016.0 in Windows. Should be fixed in an upcoming version 2016.1. In the meantime, you can execute the script from terminal instead of using the Job Manager:
- in the Windows 2Start" manu, navigate to the "QuantumWise" folder, and click the "Command line terminal" icon. A terminal will open.
- in terminal, navigate to the folder with the script you want to execute (use "cd dirname" to change directory, and use "dir" to display the contents of a folder).
- execute the script by the command "atkpython.exe lattice_const_looping.py".
The calculations will run and the plot should show up.
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I don't think this is fixed in 2016.1, which now is available for download, so you need to use the command-line approach for a while still. Alternatively, and perhaps better, is to modify the plot statements in the script, so instead of popping up the plot, just save it to a file. To do this, change
pylab.show()
to
pylab.savefig("plot.png")