lattice_const_looping struck ....

[Jin You Lu]

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

[zh]

The error isn't reproduced by the  Atomistix ToolKit 2016.a1 [Build 3750602].

[Jin You Lu]

I am using the Latest official release: Version 2016.0 (June 21, 2016) (64bit Wins).
So where i can find 2016a1 version.
Thanks

[Ulrik G. Vej-Hansen]

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.

[Jess Wellendorff]

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.

[Anders Blom]

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")