mirror of https://gitlab.com/QEF/q-e.git
574 lines
26 KiB
Plaintext
574 lines
26 KiB
Plaintext
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=--------------------------------------------------------------------------------=
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::: ::: :::::::: ::: :::
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:+: :+: :+: :+: :+: :+:
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+:+ +:+ +:+ +:+ +:+
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+#++:++ +#+ +#+ +:+ +#+
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+#+ +#+ +#+ +#+ +#+#+ +#+
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#+# #+# #+# #+# #+#+# #+#+#
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### ### ######## ### ###
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Koopmans functional implementation based on DFPT; please cite this program as
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N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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If you use the non-collinear mode (with/without spin-orbit coupling) please cite
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A. Marrazzo and N. Colonna, Phys. Rev. Research 6, 033085 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.4 starts on 6Feb2025 at 16:32:15
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Git branch: SAWFinDEV
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Last git commit: 9ade76a4decd37fd9abb92f7cbb03e68d8aede0d
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Last git commit date: Thu Feb 6 13:38:09 2025 +0100
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Last git commit subject: Merge branch 'KCW_symrho_G' of gitlab.com:ncolonna
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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205960 MiB available memory on the printing compute node when the environment starts
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KCW INPUT SUMMARY
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============================================
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CONTROL
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# title = KI Silicon
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# out_dir = ./out/
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# prefix = Si
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# calculation = wann2kcw
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# kcw_iverbosity = 2
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# kcw_at_ks = F
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# MP grid = 2 2 2
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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# io_sp = F
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# io_real_space = F
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# irr_bz = T
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# use_wct = F
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WANNIER
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# seedname = Si
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# num_wann_occ = 4
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# have_empty = F
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# has_disentangle = F
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# l_unique_manifold = F
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============================================
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INFO: Reading pwscf data
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Reading xml data from directory:
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./out/Si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 295 295 91 3287 3287 609
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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WARNING: !!! NON-MAGNETIC setup !!!
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WARNING: A meaningfull KC requires to ALWAYS account for the spin
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WARNING: degrees of freedom (even for non-magnetic systems
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WARNING: use a non-magnetic setup only if you know what you are doing
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INFO: total number of primitive cell 8
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REPORT # of electrons
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nelec= 8.00000000
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nelup= 4.00000000
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neldw= 4.00000000
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nkstot= 8
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nspin= 1
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INFO: Buffer for KS wfcs, OPENED
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INFO: total number of Wannier functions 4
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INFO: Unitary matrix, READ from file
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INFO: Buffer for WFs, OPENED
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INFO: Buffer for WFs ALL-k, OPENED
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INFO: Minimizing orbitals from Unitary Matrix Rotation
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INFO: Performing a check on the eigenvalues of the rotated KS Hamilotnian ...
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Rotated Occupation Matrix (ROM) ik= 1 xk = 0.0000 0.0000 0.0000
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1.0000 0.0000 -0.0000 0.0000
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0.0000 1.0000 0.0000 -0.0000
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-0.0000 0.0000 1.0000 -0.0000
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0.0000 -0.0000 -0.0000 1.0000
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Trace 4.000000000154799
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
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WANN -5.6677 6.3478 6.3478 6.3478
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PWSCF -5.6677 6.3478 6.3478 6.3478
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Rotated Occupation Matrix (ROM) ik= 2 xk = -0.5000 0.5000 -0.5000
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1.0000 0.0000 0.0000 -0.0000
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0.0000 1.0000 -0.0000 -0.0000
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0.0000 -0.0000 1.0000 0.0000
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-0.0000 -0.0000 0.0000 1.0000
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Trace 3.999999999954014
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
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WANN -3.2900 -0.7399 5.1127 5.1127
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PWSCF -3.2900 -0.7399 5.1127 5.1127
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Rotated Occupation Matrix (ROM) ik= 3 xk = 0.5000 0.5000 0.5000
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1.0000 -0.0000 -0.0000 0.0000
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-0.0000 1.0000 -0.0000 -0.0000
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-0.0000 -0.0000 1.0000 -0.0000
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0.0000 -0.0000 -0.0000 1.0000
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Trace 3.999999999935453
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
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WANN -3.2900 -0.7399 5.1127 5.1127
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PWSCF -3.2900 -0.7399 5.1127 5.1127
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Rotated Occupation Matrix (ROM) ik= 4 xk = 0.0000 1.0000 0.0000
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1.0000 0.0000 -0.0000 0.0000
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0.0000 1.0000 0.0000 -0.0000
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-0.0000 0.0000 1.0000 -0.0000
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0.0000 -0.0000 -0.0000 1.0000
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Trace 3.999999999950919
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
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WANN -1.4879 -1.4879 3.4057 3.4057
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PWSCF -1.4879 -1.4879 3.4057 3.4057
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Rotated Occupation Matrix (ROM) ik= 5 xk = -0.5000 -0.5000 0.5000
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1.0000 -0.0000 -0.0000 0.0000
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-0.0000 1.0000 -0.0000 0.0000
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-0.0000 -0.0000 1.0000 0.0000
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0.0000 0.0000 0.0000 1.0000
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Trace 3.999999999939988
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
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WANN -3.2900 -0.7399 5.1127 5.1127
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PWSCF -3.2900 -0.7399 5.1127 5.1127
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Rotated Occupation Matrix (ROM) ik= 6 xk = -1.0000 0.0000 0.0000
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1.0000 0.0000 -0.0000 -0.0000
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0.0000 1.0000 -0.0000 0.0000
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-0.0000 -0.0000 1.0000 0.0000
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-0.0000 0.0000 0.0000 1.0000
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Trace 3.999999999916855
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
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WANN -1.4879 -1.4879 3.4057 3.4057
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PWSCF -1.4879 -1.4879 3.4057 3.4057
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Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 1.0000
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1.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 -0.0000 0.0000
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0.0000 -0.0000 1.0000 -0.0000
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0.0000 0.0000 -0.0000 1.0000
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Trace 4.000000000036056
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
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WANN -1.4879 -1.4879 3.4057 3.4057
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PWSCF -1.4879 -1.4879 3.4057 3.4057
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Rotated Occupation Matrix (ROM) ik= 8 xk = -0.5000 0.5000 0.5000
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1.0000 -0.0000 0.0000 -0.0000
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-0.0000 1.0000 0.0000 0.0000
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0.0000 0.0000 1.0000 0.0000
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-0.0000 0.0000 0.0000 1.0000
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Trace 4.000000000080094
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ROM eig 1.0000 1.0000 1.0000 1.0000
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KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
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WANN -3.2900 -0.7399 5.1127 5.1127
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PWSCF -3.2900 -0.7399 5.1127 5.1127
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INFO: Performing a check on the eigenvalues of the rotated KS Hamiltonian ... DONE
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INFO: Minimizing orbitals DEFINED
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INFO: Coulomb q+G=0 treatment:
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INFO: Divergence none
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INFO: q-grid dimension 2 2 2
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INFO: cell volume 270.256360799503
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INFO: Gamma Extrapolation F
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INFO: extrapolation q->0 term not estimated
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INFO: Bare Coulomb q+G=0 0.00000E+00
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INFO: PREPARING THE KCW CALCULATION ...
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INFO: Compute Wannier-orbital Densities ...
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==============================================================================
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iq = 1
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 1 1 ) 1 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 2 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 3 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 4 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 5 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 6 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 7 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 8 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 1 Structure Factor S(q) [Re, Im] = 8.00000000 0.00000000
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==============================================================================
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iq = 2
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The Wannier density at q = -0.5000000 0.5000000 -0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 2 1 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 2 ) 1 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 3 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 4 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 5 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 6 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 7 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 8 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 2 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
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==============================================================================
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iq = 3
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 3 1 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 2 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 3 ) 1 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 4 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 5 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 6 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 7 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 8 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 3 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
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==============================================================================
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iq = 4
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The Wannier density at q = 0.0000000 1.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 4 1 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 2 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 3 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 4 ) 1 + 0.0000 1.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 5 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 6 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 7 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 8 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 4 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
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==============================================================================
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iq = 5
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The Wannier density at q = -0.5000000 -0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 5 1 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 2 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 3 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 4 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 5 ) 1 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 6 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 7 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 8 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 5 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
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==============================================================================
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iq = 6
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The Wannier density at q = -1.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 6 1 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 2 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 3 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 4 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 5 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 6 ) 1 + 1.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 7 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 8 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 6 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
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==============================================================================
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iq = 7
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The Wannier density at q = 0.0000000 0.0000000 1.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 7 1 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 2 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 3 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 4 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 5 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 6 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 7 ) 1 + 1.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 7 8 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 7 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
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==============================================================================
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iq = 8
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The Wannier density at q = -0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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The map (iq,ik) --> ip + G ( 8 1 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 2 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 3 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 4 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 5 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 6 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 7 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 8 8 ) 1 + 1.0000 1.0000 1.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 8 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
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INFO: Wannier density number
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iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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INFO: Orbital Self-Hartree (SH)
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orb 1 SH 0.273392
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orb 2 SH 0.273392
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orb 3 SH 0.273392
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orb 4 SH 0.273392
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INFO: PREPARING THE KCW CALCULATION ... DONE
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SYM : Checking Symmetry of the WFs
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SYM : nkstot= 8 nsym tot= 48 num_wann= 4
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SYM : read_wannier_centers ... DONE
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Centers of wannier functions (crys)...
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iwann= 1 centers = ( -0.124999977697, 0.374999984647, -0.124999992427,)
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iwann= 2 centers = ( -0.125000025570, -0.124999988745, -0.124999937189,)
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iwann= 3 centers = ( -0.124999955602, -0.125000010840, 0.375000003060,)
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iwann= 4 centers = ( 0.375000028838, -0.125000014523, -0.125000018205,)
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SYM : Checking WF # 1
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isym = 1 RESPECTED
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isym = 17 RESPECTED
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isym = 21 RESPECTED
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isym = 30 RESPECTED
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isym = 34 RESPECTED
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isym = 38 RESPECTED
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TOTAL NUMBER OF RESPECTED SYMMETRIES (k and q)= 6
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SYM : Checking WF # 2
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isym = 1 RESPECTED
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isym = 5 RESPECTED
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isym = 9 RESPECTED
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isym = 14 RESPECTED
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isym = 18 RESPECTED
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isym = 23 RESPECTED
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isym = 25 RESPECTED
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isym = 29 RESPECTED
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isym = 33 RESPECTED
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isym = 38 RESPECTED
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isym = 42 RESPECTED
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isym = 47 RESPECTED
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TOTAL NUMBER OF RESPECTED SYMMETRIES (k and q)= 12
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SYM : Checking WF # 3
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isym = 1 RESPECTED
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isym = 20 RESPECTED
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isym = 22 RESPECTED
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isym = 29 RESPECTED
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isym = 34 RESPECTED
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|
isym = 37 RESPECTED
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TOTAL NUMBER OF RESPECTED SYMMETRIES (k and q)= 6
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SYM : Checking WF # 4
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|
isym = 1 RESPECTED
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isym = 19 RESPECTED
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isym = 24 RESPECTED
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|
isym = 30 RESPECTED
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|
isym = 33 RESPECTED
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isym = 37 RESPECTED
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TOTAL NUMBER OF RESPECTED SYMMETRIES (k and q)= 6
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SYM : Finding the IBZ
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iwann = 1 nqstot_ibz = 4
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xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
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xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
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xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 3
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xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
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iwann = 2 nqstot_ibz = 4
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xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
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xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
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xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
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xq(iq= 4 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
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iwann = 3 nqstot_ibz = 4
|
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xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
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xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.125000 iq_FBZ = 2
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xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.375000 iq_FBZ = 3
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xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
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|
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iwann = 4 nqstot_ibz = 4
|
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xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
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xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
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xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
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|
xq(iq= 4 ) = -0.5000 -0.5000 0.5000 wq = 0.125000 iq_FBZ = 5
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INFO: Orbital Self-Hartree (SH) with Symmetries
|
|
orb 1 SH 0.273392
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orb 2 SH 0.273392
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|
orb 3 SH 0.273392
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|
orb 4 SH 0.273392
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KCW : 1.04s CPU 1.10s WALL
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INITIALIZATION:
|
|
map : 0.00s CPU 0.00s WALL ( 8 calls)
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rho_of_q : 0.06s CPU 0.06s WALL ( 8 calls)
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check_symm : 0.92s CPU 0.97s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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|
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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h_psi : 0.00s CPU 0.00s WALL ( 8 calls)
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h_psi : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 8 calls)
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|
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General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 1704 calls)
|
|
fftw : 0.02s CPU 0.02s WALL ( 576 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 176 calls)
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|
|
KCW : 1.04s CPU 1.10s WALL
|
|
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|
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This run was terminated on: 16:32:16 6Feb2025
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=------------------------------------------------------------------------------=
|
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JOB DONE.
|
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=------------------------------------------------------------------------------=
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