mirror of https://gitlab.com/QEF/q-e.git
565 lines
19 KiB
Plaintext
565 lines
19 KiB
Plaintext
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Program KCW v.7.0 starts on 31Jan2022 at 10:29:52
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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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236 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 = ham
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# kcw_iverbosity = 2
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# kcw_at_ks = F
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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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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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HAM
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# qp_symm = F
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# kipz_corr = F
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# compute_hf = F
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# MP grid = 2 2 2
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# do_bands = T
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# use_ws_distance = T
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# write_hr = T
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# l_alpha_corr = F
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# on_site_only = T
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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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INFO: total number of primitive cell 8
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READING SCREENING PARAMETERS
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INFO: alphas read from:./out/kcw/Si.alpha.dat
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iwann = 1 alpha = 0.40151879
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iwann = 2 alpha = 0.40151879
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iwann = 3 alpha = 0.40151879
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iwann = 4 alpha = 0.40151879
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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 WF rho, OPENED
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INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
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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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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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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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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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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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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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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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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: 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: Gamma Extrapolation F
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INFO: q->0 term not estimated
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INFO: Bare Coulomb G0 0.00000E+00
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INFO: READING 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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==============================================================================
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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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==============================================================================
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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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==============================================================================
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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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==============================================================================
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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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==============================================================================
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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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==============================================================================
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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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==============================================================================
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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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INFO: total number of wannier to compute 4 from 1 to 4
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: KI[2nd, (R=0,i=j)] CALCULATION ...
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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INFO: rhowan_q(r) RETRIEVED
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The diagonal H(R=0)
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iwann alpha Real(H) Im(H)
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1 0.4015 -0.09388586 0.00000000
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2 0.4015 -0.09388585 -0.00000000
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3 0.4015 -0.09388586 -0.00000000
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4 0.4015 -0.09388585 -0.00000000
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INFO: KI[2nd, (R=0,i=j)] CALCULATION ... DONE
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INFO: Skipping off-diag: only R=0 and i=j
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INFO: KC SCALAR TERM CALCULATION ... START
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INFO: KC SCALAR TERM CALCULATION ... END
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k = 0.0000 0.0000 0.0000 band energies (ev):
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KS -5.6677 6.3478 6.3478 6.3478
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KI -6.9451 5.0704 5.0704 5.0704
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k =-0.5000 0.5000-0.5000 band energies (ev):
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KS -3.2900 -0.7399 5.1127 5.1127
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KI -4.5674 -2.0172 3.8353 3.8353
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k = 0.5000 0.5000 0.5000 band energies (ev):
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KS -3.2900 -0.7399 5.1127 5.1127
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KI -4.5674 -2.0172 3.8353 3.8353
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k = 0.0000 1.0000 0.0000 band energies (ev):
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KS -1.4879 -1.4879 3.4057 3.4057
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KI -2.7652 -2.7652 2.1284 2.1284
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k =-0.5000-0.5000 0.5000 band energies (ev):
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KS -3.2900 -0.7399 5.1127 5.1127
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KI -4.5674 -2.0172 3.8353 3.8353
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k =-1.0000 0.0000 0.0000 band energies (ev):
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KS -1.4879 -1.4879 3.4057 3.4057
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KI -2.7652 -2.7652 2.1284 2.1284
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k = 0.0000 0.0000 1.0000 band energies (ev):
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KS -1.4879 -1.4879 3.4057 3.4057
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KI -2.7652 -2.7652 2.1284 2.1284
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k =-0.5000 0.5000 0.5000 band energies (ev):
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KS -3.2900 -0.7399 5.1127 5.1127
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KI -4.5674 -2.0172 3.8353 3.8353
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KS highest occupied level (ev): 6.3478
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KI[2nd] highest occupied level (ev): 5.0704
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====================================
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STARTING BAND STRUCTURE INTERPOLATION
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====================================
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KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
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-6.9451 5.0704 5.0704 5.0704
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KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
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-6.9197 4.9552 4.9982 4.9982
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KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
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-6.8400 4.6149 4.7888 4.7888
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KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
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-6.6962 4.0653 4.4627 4.4627
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KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
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-6.4734 3.3319 4.0521 4.0521
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KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
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-6.1549 2.4482 3.5973 3.5973
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KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
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-5.7250 1.4538 3.1429 3.1429
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KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
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-5.1718 0.3921 2.7334 2.7334
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KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
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-4.4902 -0.6927 2.4086 2.4086
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KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
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-3.6836 -1.7578 2.2002 2.2002
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KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
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-2.7652 -2.7652 2.1284 2.1284
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KC interpolated eigenvalues at k= 0.5125 0.0250 0.5125
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-2.7699 -2.7616 2.1233 2.1344
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KC interpolated eigenvalues at k= 0.5250 0.0500 0.5250
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-2.7842 -2.7504 2.1084 2.1523
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KC interpolated eigenvalues at k= 0.5375 0.0750 0.5375
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-2.8086 -2.7313 2.0850 2.1820
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KC interpolated eigenvalues at k= 0.5500 0.1000 0.5500
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-2.8441 -2.7037 2.0550 2.2231
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KC interpolated eigenvalues at k= 0.5625 0.1250 0.5625
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-2.8919 -2.6667 2.0209 2.2752
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KC interpolated eigenvalues at k= 0.5750 0.1500 0.5750
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-2.9533 -2.6192 1.9859 2.3378
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KC interpolated eigenvalues at k= 0.5875 0.1750 0.5875
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-3.0297 -2.5601 1.9531 2.4101
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KC interpolated eigenvalues at k= 0.6000 0.2000 0.6000
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-3.1222 -2.4880 1.9261 2.4915
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KC interpolated eigenvalues at k= 0.6125 0.2250 0.6125
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-3.2317 -2.4016 1.9081 2.5812
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KC interpolated eigenvalues at k= 0.6250 0.2500 0.6250
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-3.3582 -2.2994 1.9018 2.6782
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KC interpolated eigenvalues at k= 0.3750 0.3750 0.7500
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-3.3582 -2.2994 1.9018 2.6782
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KC interpolated eigenvalues at k= 0.3375 0.3375 0.6750
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-3.8329 -1.8856 1.9726 3.0038
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KC interpolated eigenvalues at k= 0.3000 0.3000 0.6000
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-4.4087 -1.2913 2.1896 3.3601
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KC interpolated eigenvalues at k= 0.2625 0.2625 0.5250
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-5.0113 -0.5098 2.5355 3.7205
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KC interpolated eigenvalues at k= 0.2250 0.2250 0.4500
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-5.5707 0.4355 2.9729 4.0617
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KC interpolated eigenvalues at k= 0.1875 0.1875 0.3750
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-6.0411 1.4882 3.4590 4.3655
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KC interpolated eigenvalues at k= 0.1500 0.1500 0.3000
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-6.4037 2.5631 3.9487 4.6198
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KC interpolated eigenvalues at k= 0.1125 0.1125 0.2250
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-6.6606 3.5567 4.3958 4.8184
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KC interpolated eigenvalues at k= 0.0750 0.0750 0.1500
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-6.8259 4.3624 4.7556 4.9592
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KC interpolated eigenvalues at k= 0.0375 0.0375 0.0750
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-6.9165 4.8879 4.9894 5.0428
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KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
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-6.9451 5.0704 5.0704 5.0704
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KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
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-6.9261 4.9362 5.0402 5.0402
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KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
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-6.8669 4.5425 4.9525 4.9525
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KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
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-6.7613 3.9159 4.8159 4.8159
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KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
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-6.5996 3.0977 4.6437 4.6437
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KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
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-6.3707 2.1410 4.4529 4.4529
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KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
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-6.0645 1.1071 4.2620 4.2620
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KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
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-5.6776 0.0637 4.0899 4.0899
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KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
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-5.2259 -0.9090 3.9533 3.9533
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KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
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-4.7832 -1.6862 3.8655 3.8655
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KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
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-4.5674 -2.0172 3.8353 3.8353
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KC interpolated eigenvalues at k= 0.5000 0.4750 0.5250
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-4.5547 -2.0043 3.7777 3.8093
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KC interpolated eigenvalues at k= 0.5000 0.4500 0.5500
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-4.5153 -1.9684 3.6110 3.7326
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KC interpolated eigenvalues at k= 0.5000 0.4250 0.5750
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-4.4459 -1.9180 3.3531 3.6088
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KC interpolated eigenvalues at k= 0.5000 0.4000 0.6000
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-4.3412 -1.8686 3.0341 3.4436
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KC interpolated eigenvalues at k= 0.5000 0.3750 0.6250
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-4.1955 -1.8430 2.6956 3.2448
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KC interpolated eigenvalues at k= 0.5000 0.3500 0.6500
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-4.0035 -1.8708 2.3882 3.0220
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KC interpolated eigenvalues at k= 0.5000 0.3250 0.6750
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-3.7627 -1.9804 2.1622 2.7868
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KC interpolated eigenvalues at k= 0.5000 0.3000 0.7000
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-3.4750 -2.1851 2.0511 2.5529
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KC interpolated eigenvalues at k= 0.5000 0.2750 0.7250
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-3.1496 -2.4712 2.0585 2.3380
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KC interpolated eigenvalues at k= 0.5000 0.2500 0.7500
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-2.8051 -2.8051 2.1640 2.1640
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KC interpolated eigenvalues at k= 0.5000 0.2250 0.7250
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-2.8042 -2.8042 2.1632 2.1632
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KC interpolated eigenvalues at k= 0.5000 0.2000 0.7000
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-2.8013 -2.8013 2.1607 2.1607
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KC interpolated eigenvalues at k= 0.5000 0.1750 0.6750
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-2.7970 -2.7970 2.1567 2.1567
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KC interpolated eigenvalues at k= 0.5000 0.1500 0.6500
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-2.7914 -2.7914 2.1518 2.1518
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KC interpolated eigenvalues at k= 0.5000 0.1250 0.6250
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-2.7853 -2.7853 2.1463 2.1463
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KC interpolated eigenvalues at k= 0.5000 0.1000 0.6000
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-2.7791 -2.7791 2.1408 2.1408
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KC interpolated eigenvalues at k= 0.5000 0.0750 0.5750
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-2.7735 -2.7735 2.1358 2.1358
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KC interpolated eigenvalues at k= 0.5000 0.0500 0.5500
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-2.7691 -2.7691 2.1318 2.1318
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KC interpolated eigenvalues at k= 0.5000 0.0250 0.5250
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-2.7662 -2.7662 2.1292 2.1292
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KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
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-2.7652 -2.7652 2.1284 2.1284
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ENDING BAND STRUCTURE INTERPOLATION
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Writing all to output data dir ./out/Si_kcw.save/
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KCW : 0.10s CPU 0.14s WALL
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INITIALIZATION:
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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 : 0.01s CPU 0.01s WALL ( 8 calls)
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h_psi : 0.01s CPU 0.01s WALL ( 8 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 8 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 8 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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ffts : 0.02s CPU 0.02s WALL ( 320 calls)
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|
fftw : 0.00s CPU 0.00s WALL ( 64 calls)
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davcio : 0.00s CPU 0.02s WALL ( 64 calls)
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KCW : 0.10s CPU 0.14s WALL
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This run was terminated on: 10:29:52 31Jan2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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