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But changing the pp so that ternaries are considered:
pp = "3 12 6 5\nAg Sn S\n# Epsilon\n1.00 1.50\n0.50\n# Sigma\n2.00 1.60\n1.76" does not work. Where is the mistake and how are the numbers for epsilon and sigma read and related to the atoms?
Thanks in advance
The text was updated successfully, but these errors were encountered:
Issue
Based on the code from #https://github.com/zhubonan/airsspy/blob/master/examples/example-1.1.ipynb
and the required information for binaries on #https://airss-docs.github.io/tutorials/examples/#example-108, I wrote the pp in the following way, which works.
pp = "2 12 6 5\nAl S\n# Epsilon\n1.00 1.50\n0.50\n# Sigma\n2.00 1.60\n1.76"
But changing the pp so that ternaries are considered:
pp = "3 12 6 5\nAg Sn S\n# Epsilon\n1.00 1.50\n0.50\n# Sigma\n2.00 1.60\n1.76" does not work. Where is the mistake and how are the numbers for epsilon and sigma read and related to the atoms?
Thanks in advance
The text was updated successfully, but these errors were encountered: