mirror of https://gitlab.com/QEF/q-e.git
434 lines
22 KiB
Plaintext
434 lines
22 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, arXiv:2402.14575 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.3.1 starts on 5Jun2024 at 10:53:56
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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 8 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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R & G space division: proc/nbgrp/npool/nimage = 2
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240404 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 = W2K Silicon
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# out_dir =/home/colonna_n/CO
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# prefix = cri3
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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 = 2
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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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WANNIER
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# seedname = wann
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# num_wann_occ = 32
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# num_wann_emp = 10
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# have_empty = T
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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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/home/colonna_n/CODES/q-e-kcw-soc/tempdir/cri3.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1079 1079 295 31069 31069 4530
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Max 1080 1080 296 31070 31070 4533
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Sum 2159 2159 591 62139 62139 9063
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Using Slab Decomposition
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Check: negative core charge= -0.000182
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Reading collected, re-writing distributed wavefunctions
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REPORT # of electrons
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nelec= 70.00000000
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nelup= 38.00000000
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neldw= 32.00000000
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nkstot= 16
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nspin= 2
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INFO: Buffer for KS wfcs, OPENED
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INFO: Optimal Matrix READ
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INFO: total number of Wannier functions 42
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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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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 1819.528131144983
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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 = 0.0000000 -0.6474914 0.1944075 [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 = -0.5607440 0.3237457 0.1944075 [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 = -0.5607440 -0.3237457 0.3888149 [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 = 0.5607440 0.3237457 0.1944075 [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 = 0.5607440 -0.3237457 0.3888149 [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 0.6474914 0.3888149 [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 = 0.0000000 0.0000000 0.5832224 [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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iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 9 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 10 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 11 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 12 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 13 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 14 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 15 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 16 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 17 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 18 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 19 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 20 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 21 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 22 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 23 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 24 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 25 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 26 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 27 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 28 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 29 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
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iwann= 30 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 31 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 32 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 33 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 34 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 35 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 36 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 37 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 38 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 39 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 40 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 41 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 42 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 0.899339
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orb 2 SH 0.899339
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orb 3 SH 0.905985
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orb 4 SH 0.906151
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orb 5 SH 0.906161
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orb 6 SH 0.905985
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orb 7 SH 0.906151
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orb 8 SH 0.906161
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orb 9 SH 0.329559
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orb 10 SH 0.329559
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orb 11 SH 0.329559
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orb 12 SH 0.329559
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orb 13 SH 0.329559
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orb 14 SH 0.329559
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orb 15 SH 0.252512
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orb 16 SH 0.257142
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orb 17 SH 0.256175
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orb 18 SH 0.257095
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orb 19 SH 0.256262
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orb 20 SH 0.252488
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orb 21 SH 0.252514
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orb 22 SH 0.256167
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orb 23 SH 0.257146
|
|
orb 24 SH 0.252512
|
|
orb 25 SH 0.257142
|
|
orb 26 SH 0.256175
|
|
orb 27 SH 0.257095
|
|
orb 28 SH 0.256262
|
|
orb 29 SH 0.252488
|
|
orb 30 SH 0.252514
|
|
orb 31 SH 0.256167
|
|
orb 32 SH 0.257146
|
|
orb 33 SH 0.367563
|
|
orb 34 SH 0.367565
|
|
orb 35 SH 0.367563
|
|
orb 36 SH 0.367559
|
|
orb 37 SH 0.367562
|
|
orb 38 SH 0.367560
|
|
orb 39 SH 0.290361
|
|
orb 40 SH 0.290362
|
|
orb 41 SH 0.290362
|
|
orb 42 SH 0.290361
|
|
|
|
INFO: PREPARING THE KCW CALCULATION ... DONE
|
|
|
|
|
|
|
|
KCW : 9.08s CPU 10.46s WALL
|
|
|
|
INITIALIZATION:
|
|
map : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
rho_of_q : 1.82s CPU 2.73s WALL ( 8 calls)
|
|
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
General routines
|
|
fft : 0.00s CPU 0.01s WALL ( 5 calls)
|
|
ffts : 2.97s CPU 2.98s WALL ( 2352 calls)
|
|
davcio : 0.00s CPU 0.02s WALL ( 12 calls)
|
|
|
|
|
|
KCW : 9.08s CPU 10.47s WALL
|
|
|
|
|
|
This run was terminated on: 10:54: 7 5Jun2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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