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view test-data/test_out.txt @ 1:641fda3dfb62 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit 6a07c4caed5ef35f35198d54ebafd7d1d6d60edb
author | muon-spectroscopy-computational-project |
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date | Thu, 15 Sep 2022 10:24:36 +0000 |
parents | 4bc5e66259ca |
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\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* \| \| \| PYMUON-SUITE \| \| ASE Phonons report \| \| \| \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* Name: Si Date: \d{4}-\d{2}-\d{2} \d{2}:\d{2}:\d{2}.\d{6} Structure file: input_structure.(cell|cif|xyz|extxyz) Parameter file: pho_params.yaml \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* K-point Path: \[0. 0. 0.\] ------------------ K-point 1: \[0. 0. 0.\] Frequencies \(cm\^-1\): 1\t-?\d+\.\d+(e[+-]?\d+)? 2\t-?\d+\.\d+(e[+-]?\d+)? 3\t-?\d+\.\d+(e[+-]?\d+)? 4\t-?\d+\.\d+(e[+-]?\d+)? 5\t-?\d+\.\d+(e[+-]?\d+)? 6\t-?\d+\.\d+(e[+-]?\d+)? 7\t-?\d+\.\d+(e[+-]?\d+)? 8\t-?\d+\.\d+(e[+-]?\d+)? 9\t-?\d+\.\d+(e[+-]?\d+)? 10\t-?\d+\.\d+(e[+-]?\d+)? 11\t-?\d+\.\d+(e[+-]?\d+)? 12\t-?\d+\.\d+(e[+-]?\d+)? 13\t-?\d+\.\d+(e[+-]?\d+)? 14\t-?\d+\.\d+(e[+-]?\d+)? 15\t-?\d+\.\d+(e[+-]?\d+)? 16\t-?\d+\.\d+(e[+-]?\d+)? 17\t-?\d+\.\d+(e[+-]?\d+)? 18\t-?\d+\.\d+(e[+-]?\d+)? 19\t-?\d+\.\d+(e[+-]?\d+)? 20\t-?\d+\.\d+(e[+-]?\d+)? 21\t-?\d+\.\d+(e[+-]?\d+)? 22\t-?\d+\.\d+(e[+-]?\d+)? 23\t-?\d+\.\d+(e[+-]?\d+)? 24\t-?\d+\.\d+(e[+-]?\d+)? Displacements: Mode 1: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 2: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 3: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 4: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 5: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 6: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 7: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 8: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 9: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 10: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 11: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 12: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 13: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 14: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 15: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 16: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 17: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 18: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 19: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 20: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 21: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 22: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 23: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3} Mode 24: Atom x y z 1(\t[- ]\d+\.\d+){3} 2(\t[- ]\d+\.\d+){3} 3(\t[- ]\d+\.\d+){3} 4(\t[- ]\d+\.\d+){3} 5(\t[- ]\d+\.\d+){3} 6(\t[- ]\d+\.\d+){3} 7(\t[- ]\d+\.\d+){3} 8(\t[- ]\d+\.\d+){3}