mirror of https://github.com/phonopy/phono3py.git
Symfc is used to handle random displacements unless specified in CUI.
This commit is contained in:
Atsushi Togo
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commit
a66f59ac47
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@ -269,9 +269,9 @@ Having `phono3py_params.yaml`, phono3py is executed with `--pypolymlp` option,
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| |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
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| .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
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|_| |_| |___/
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3.5.0
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3.11.2
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-------------------------[time 2024-09-19 15:33:23]-------------------------
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-------------------------[time 2025-01-15 16:43:57]-------------------------
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Compiled with OpenMP support (max 10 threads).
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Running in phono3py.load mode.
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Python version 3.12.6
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@ -287,7 +287,6 @@ Primitive matrix:
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Spacegroup: Fm-3m (225)
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Use -v option to watch primitive cell, unit cell, and supercell structures.
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NAC parameters were read from "phono3py_params.yaml".
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----------------------------- Force constants ------------------------------
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Displacement dataset for fc3 was read from "phono3py_params.yaml".
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----------------------------- pypolymlp start ------------------------------
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Pypolymlp is a generator of polynomial machine learning potentials.
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@ -304,39 +303,40 @@ Clear training X.T @ X
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Calculate X.T @ X for test data
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Clear test X.T @ X
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Regression: model selection ...
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- alpha = 1.000e-03 : rmse (train, test) = 9.39542e+14 9.39543e+14
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- alpha = 1.000e-02 : rmse (train, test) = 9.39542e+14 9.39543e+14
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- alpha = 1.000e-01 : rmse (train, test) = 0.03738 0.04961
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- alpha = 1.000e+00 : rmse (train, test) = 0.03900 0.04742
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- alpha = 1.000e+01 : rmse (train, test) = 0.04058 0.04584
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- alpha = 1.000e-03 : rmse (train, test) = 1.12211e+15 1.12211e+15
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- alpha = 1.000e-02 : rmse (train, test) = 1.12211e+15 1.12211e+15
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- alpha = 1.000e-01 : rmse (train, test) = 0.00002 0.00002
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- alpha = 1.000e+00 : rmse (train, test) = 0.00002 0.00002
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- alpha = 1.000e+01 : rmse (train, test) = 0.00002 0.00002
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MLPs were written into "phono3py.pmlp"
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------------------------------ pypolymlp end -------------------------------
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Generate random displacements
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Twice of number of snapshots will be generated for plus-minus displacements.
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Displacement distance: 0.001
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Evaluate forces in 400 supercells by pypolymlp
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----------------------------- Force constants ------------------------------
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-------------------------------- Symfc start -------------------------------
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Symfc is a non-trivial force constants calculator. Please cite the paper:
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A. Seko and A. Togo, arXiv:2403.03588.
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Symfc is a force constants calculator. See the following paper:
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A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024).
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Symfc is developed at https://github.com/symfc/symfc.
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Computing [2, 3] order force constants.
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Increase log-level to watch detailed symfc log.
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--------------------------------- Symfc end --------------------------------
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-------------------------------- Symfc start -------------------------------
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Symfc is a non-trivial force constants calculator. Please cite the paper:
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A. Seko and A. Togo, arXiv:2403.03588.
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Symfc is a force constants calculator. See the following paper:
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A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024).
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Symfc is developed at https://github.com/symfc/symfc.
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Computing [2] order force constants.
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Increase log-level to watch detailed symfc log.
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--------------------------------- Symfc end --------------------------------
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Max drift of fc3: -0.000000 (xyx) 0.000000 (zyy) -0.000000 (xyx)
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Max drift of fc2: 0.000000 (xx) 0.000000 (xx)
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Max drift of fc3: -0.000000 (zxz) -0.000000 (xzz) -0.000000 (xzz)
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Max drift of fc2: -0.000000 (yy) -0.000000 (yy)
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fc3 was written into "fc3.hdf5".
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fc2 was written into "fc2.hdf5".
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----------- None of ph-ph interaction calculation was performed. -----------
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Dataset generated using MLPs was written in "phono3py_mlp_eval_dataset.yaml".
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Summary of calculation was written in "phono3py.yaml".
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-------------------------[time 2024-09-19 15:34:41]-------------------------
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-------------------------[time 2025-01-15 16:45:15]-------------------------
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_
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___ _ __ __| |
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/ _ \ '_ \ / _` |
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@ -377,7 +377,7 @@ constants by loading the MLPs from `phono3py.pmlp` as follows:
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| |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
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| .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
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|_| |_| |___/
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3.11.1-dev14+g5f281b65
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3.11.2
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-------------------------[time 2025-01-12 10:08:31]-------------------------
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Compiled with OpenMP support (max 10 threads).
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@ -615,7 +615,18 @@ def _store_force_constants(ph3py: Phono3py, settings: Phono3pySettings, log_leve
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log_level=log_level,
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)
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except ForceCalculatorRequiredError:
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_show_fc_calculator_not_found(log_level)
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if log_level:
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print("Symfc will be used to handle general (or random) displacements.")
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compute_force_constants_from_datasets(
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ph3py,
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fc_calculator="symfc",
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fc_calculator_options=fc_calculator_options,
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symmetrize_fc=settings.fc_symmetry,
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is_compact_fc=settings.is_compact_fc,
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log_level=log_level,
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)
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# _show_fc_calculator_not_found(log_level)
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if log_level:
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if ph3py.fc3 is None:
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