mirror of https://github.com/abinit/abinit.git
76 lines
3.4 KiB
Plaintext
76 lines
3.4 KiB
Plaintext
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.Version 10.1.4.5 of LRUJ, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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LRUJ comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 14 Sep 2024.
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- ( at 06h52 )
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Number of perturbations detected: 4
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Including unperturbed state, we have 5 data points.
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Hunds J determination, implemented by L. MacEnulty August 2021
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Maximum degree of polynomials analyzed: 3
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NOTE: Unlike the ujdet utility, lruj treats the
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response functions as scalars, not matrices!
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See lruj tutorial for more information.
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*************************************************************************************************
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************************************** Linear Response J **************************************
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Total number of atoms: 2
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Index of perturbed atom: 1
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Value of macro_uj: 4
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Value of dmatpuopt: 3
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Mixing constant factored out of Chi0: 0.450
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Percentage of AE orbital within the PAW sphere of perturbed subspace: 85.43329%
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Perturbations Magnetizations
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--------------- -----------------------------
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beta [eV] Unscreened Screened
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--------------- -----------------------------
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-0.2000000902 2.4896727742 2.6045578695
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-0.1000000451 2.4595063666 2.5194819690
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0.0000000000 2.4288294494 2.4288294494
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0.1000000451 2.3977878256 2.3331872844
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0.2000000902 2.3663753771 2.2331857542
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RMS Errors
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---------------------------------------
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Regression Chi0 [eV^-1] Chi [eV^-1] J [eV] | Chi0 [eV^-1] Chi [eV^-1] J [eV]
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--------------------------------------------------------|---------------------------------------
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Linear: -0.6851404 -0.9290385 0.3831731 | 0.0008500 0.0046598 0.0056944
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Quadratic: -0.6851404 -0.9290385 0.3831731 | 0.0000531 0.0001925 0.0002500
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Cubic: -0.6860199 -0.9324874 0.3852830 | 0.0000202 0.0000026 0.0000430
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*************************************************************************************************
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*************************************************************************************************
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Linear Response UJ (LRUJ) program complete. Live long and prosper. ~LMac
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--- !LRUJ_Abipy_Plots
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natom: 2
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ndata: 5
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pawujat: 1
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macro_uj: 4
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diem_token: diemixmag
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diem: 4.50000000E-01
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chi0_coefficients_degree1: [ 2.42843436E+00, -3.08313196E-01, ]
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chi_coefficients_degree1: [ 2.42384847E+00, -9.29038496E-01, ]
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chi0_coefficients_degree2: [ 2.42884247E+00, -3.08313196E-01, -2.04056119E-02, ]
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chi_coefficients_degree2: [ 2.42882574E+00, -9.29038496E-01, -2.48863381E-01, ]
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chi0_coefficients_degree3: [ 2.42884247E+00, -3.08708970E-01, -2.04056119E-02, 1.16403909E-02, ]
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chi_coefficients_degree3: [ 2.42882574E+00, -9.32487381E-01, -2.48863381E-01, 1.01437694E-01, ]
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...
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