mirror of https://github.com/abinit/abinit.git
77 lines
3.4 KiB
Plaintext
77 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 06h44 )
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Number of perturbations detected: 5
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Including unperturbed state, we have 6 data points.
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Standard determination of the Hubbard U parameter.
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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 U **************************************
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Total number of atoms: 4
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Index of perturbed atom: 1
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Value of macro_uj: 1
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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: 90.46723%
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Perturbations Occupations
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--------------- -----------------------------
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alpha [eV] Unscreened Screened
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--------------- -----------------------------
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-0.1500000676 8.6964981917 8.6520722001
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-0.1000000451 8.6747201572 8.6474287224
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-0.0500000225 8.6560314461 8.6427490201
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0.0000000000 8.6380182458 8.6380182458
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0.0500000225 8.6192514477 8.6332174981
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0.1000000451 8.5980252002 8.6283148749
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RMS Errors
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---------------------------------------
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Regression Chi0 [eV^-1] Chi [eV^-1] U [eV] | Chi0 [eV^-1] Chi [eV^-1] U [eV]
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--------------------------------------------------------|---------------------------------------
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Linear: -0.8594082 -0.0949434 9.3689966 | 0.0023925 0.0000878 0.0102653
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Quadratic: -0.8574665 -0.0955791 9.2963110 | 0.0023777 0.0000129 0.0035294
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Cubic: -0.8007858 -0.0952726 9.2474274 | 0.0001546 0.0000015 0.0002901
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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: 4
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ndata: 6
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pawujat: 1
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macro_uj: 1
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diem_token: diemix
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diem: 4.50000000E-01
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chi0_coefficients_degree1: [ 8.63742243E+00, -3.86733703E-01, ]
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chi_coefficients_degree1: [ 8.63792651E+00, -9.49434275E-02, ]
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chi0_coefficients_degree2: [ 8.63730593E+00, -3.85859923E-01, 1.74756076E-02, ]
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chi_coefficients_degree2: [ 8.63801126E+00, -9.55791093E-02, -1.27136295E-02, ]
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chi0_coefficients_degree3: [ 8.63801773E+00, -3.60353616E-01, -1.60475287E-01, -2.37267753E+00, ]
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chi_coefficients_degree3: [ 8.63801982E+00, -9.52725680E-02, -1.48522890E-02, -2.85154464E-02, ]
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...
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