mirror of https://gitlab.com/QEF/q-e.git
1094 lines
42 KiB
Plaintext
1094 lines
42 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 16:32:17
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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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205924 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 = screen
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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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SCREEN
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# lrpa = F
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# tr2 = 0.1000E-17
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# niter = 33
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# nmix = 4
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# eps_inf = 0.1000E+01
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# check_spread = 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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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: 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 WF rho, OPENED
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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: 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: Group the orbitals according to the SH ...
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INFO: Reading SH from file ...
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orb, Self hartree 1 0.273392
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orb, Self hartree 2 0.273392
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orb, Self hartree 3 0.273392
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orb, Self hartree 4 0.273392
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iwann= 1 DO_LR = T
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iwann= 2 DO_LR = F --> 1
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iwann= 3 DO_LR = F --> 1
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iwann= 4 DO_LR = F --> 1
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INFO: Group the orbitals according to the SH ... DONE
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: LR CALCULATION ...
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INFO: nbnd REDIFINED 4 --> 7
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==============================================================================
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cart ]
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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INFO: prepare_q DONE
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INFO: rhowan_q(r) RETRIEVED
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DEBUG: \int dr [rho - rho_PWSCF] = -0.293733E-13
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Start LR calculation for the wannier # 1 iq = 1 spin = 1
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SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
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SYM : iwann= 1 iq = 1 weight = 0.12500000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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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Title:
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KI Silicon
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000
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k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.90 MB
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The potential is recalculated from file :
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./out/kcw/q1/Si.save/charge-density
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Starting wfcs are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 9.8
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total cpu time spent up to now is -1.0 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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highest occupied, lowest unoccupied level (ev): 6.3478 6.8163
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Writing all to output data dir ./out/kcw/q1/Si.save/ :
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XML data file, pseudopotentials, collected wavefunctions
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INFO: NSCF calculation DONE
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iter # 1 total cpu time : 0.1 secs av.it.: 10.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E-08
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iter # 2 total cpu time : 0.2 secs av.it.: 9.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.273E-10
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iter # 3 total cpu time : 0.2 secs av.it.: 9.0
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thresh= 1.809E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.519E-13
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iter # 4 total cpu time : 0.2 secs av.it.: 9.2
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thresh= 8.074E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.497E-15
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iter # 5 total cpu time : 0.2 secs av.it.: 8.2
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thresh= 8.659E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-16
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iter # 6 total cpu time : 0.3 secs av.it.: 9.0
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thresh= 1.018E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.124E-20
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iq = 1 iwann = 1 rPi_q = 0.01112134 -0.00000000 uPi_q = 0.01891049 0.00000000 SH_q = 0.01453569 0.00000000
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==============================================================================
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Calculation of q = -0.5000000 0.5000000 -0.5000000 [Cart ]
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Calculation of q = 0.0000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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INFO: prepare_q DONE
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INFO: rhowan_q(r) RETRIEVED
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Start LR calculation for the wannier # 1 iq = 2 spin = 1
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SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
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SYM : iwann= 1 iq = 2 weight = 0.37500000
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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 295 295 109 3287 3287 749
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Using Slab Decomposition
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Title:
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KI Silicon
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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|
Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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|
|
atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 12
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
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k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
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k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
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k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.5000000
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k( 8) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
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k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
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k( 11) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.5000000
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k( 12) = ( -0.5000000 0.5000000 -1.5000000), wk = 0.0000000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.90 MB
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The potential is recalculated from file :
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./out/kcw/q2/Si.save/charge-density
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Starting wfcs are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 10.0
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total cpu time spent up to now is -1.0 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
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k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
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|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k =-0.5000 0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3478 6.8163
|
|
|
|
Writing all to output data dir ./out/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 0.5 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-06
|
|
|
|
iter # 2 total cpu time : 0.5 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-06
|
|
|
|
iter # 3 total cpu time : 0.5 secs av.it.: 11.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-09
|
|
|
|
iter # 4 total cpu time : 0.6 secs av.it.: 9.5
|
|
thresh= 4.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.061E-11
|
|
|
|
iter # 5 total cpu time : 0.6 secs av.it.: 9.5
|
|
thresh= 5.533E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.089E-13
|
|
|
|
iter # 6 total cpu time : 0.6 secs av.it.: 9.8
|
|
thresh= 4.571E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-16
|
|
|
|
iter # 7 total cpu time : 0.7 secs av.it.: 10.3
|
|
thresh= 1.063E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.740E-17
|
|
|
|
iter # 8 total cpu time : 0.7 secs av.it.: 10.0
|
|
thresh= 5.235E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.520E-17
|
|
|
|
iter # 9 total cpu time : 0.7 secs av.it.: 9.5
|
|
thresh= 3.899E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.853E-20
|
|
|
|
iq = 2 iwann = 1 rPi_q = 0.09474989 0.00000000 uPi_q = 0.21259941 -0.00000000 SH_q = 0.12125174 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.5000000 0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 3 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
|
|
SYM : iwann= 1 iq = 3 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KI Silicon
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pz-vbc.UPF
|
|
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.7500000
|
|
k( 4) = ( 1.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 8) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.90 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3478 6.8163
|
|
|
|
Writing all to output data dir ./out/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 0.8 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.063E-05
|
|
|
|
iter # 2 total cpu time : 0.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-04
|
|
|
|
iter # 3 total cpu time : 0.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.476E-09
|
|
|
|
iter # 4 total cpu time : 0.9 secs av.it.: 9.8
|
|
thresh= 5.896E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.564E-10
|
|
|
|
iter # 5 total cpu time : 0.9 secs av.it.: 10.0
|
|
thresh= 1.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.720E-14
|
|
|
|
iter # 6 total cpu time : 1.0 secs av.it.: 9.5
|
|
thresh= 3.118E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-15
|
|
|
|
iter # 7 total cpu time : 1.0 secs av.it.: 8.8
|
|
thresh= 6.738E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.258E-18
|
|
|
|
iter # 8 total cpu time : 1.0 secs av.it.: 9.2
|
|
thresh= 2.293E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-19
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.01776372 0.00000000 uPi_q = 0.06546788 -0.00000000 SH_q = 0.03756384 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.0000000 1.0000000 0.0000000 [Cart ]
|
|
Calculation of q = 0.0000000 0.5000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
|
|
SYM : iwann= 1 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KI Silicon
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pz-vbc.UPF
|
|
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.5000000
|
|
k( 8) = ( 0.5000000 1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.5000000
|
|
k( 12) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.90 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.6677 6.3478 6.3478 6.3478 8.7730 8.7730 8.7730
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.2900 -0.7399 5.1127 5.1127 7.7560 9.5293 9.5293
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.4879 -1.4879 3.4057 3.4057 6.8163 6.8163 16.2821
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3478 6.8163
|
|
|
|
Writing all to output data dir ./out/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 1.2 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.090E-06
|
|
|
|
iter # 2 total cpu time : 1.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-05
|
|
|
|
iter # 3 total cpu time : 1.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.272E-08
|
|
|
|
iter # 4 total cpu time : 1.3 secs av.it.: 10.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.418E-10
|
|
|
|
iter # 5 total cpu time : 1.3 secs av.it.: 9.7
|
|
thresh= 1.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.532E-11
|
|
|
|
iter # 6 total cpu time : 1.3 secs av.it.: 9.7
|
|
thresh= 3.914E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.798E-14
|
|
|
|
iter # 7 total cpu time : 1.4 secs av.it.: 9.8
|
|
thresh= 1.341E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.778E-16
|
|
|
|
iter # 8 total cpu time : 1.4 secs av.it.: 10.0
|
|
thresh= 1.667E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.964E-18
|
|
|
|
iter # 9 total cpu time : 1.4 secs av.it.: 10.7
|
|
thresh= 2.639E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.102E-18
|
|
|
|
iter # 10 total cpu time : 1.5 secs av.it.: 9.8
|
|
thresh= 2.259E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.06413677 0.00000000 uPi_q = 0.17067584 0.00000000 SH_q = 0.10004121 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -0.5000000 -0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.0000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -1.0000000 0.0000000 0.0000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.0000000 0.0000000 1.0000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.5000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -0.5000000 0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.5000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 8 spin = 1
|
|
|
|
SYM : iq = 8 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
|
|
INFO: LR CALCULATION ... DONE
|
|
|
|
|
|
|
|
|
|
|
|
iwann = 1 relaxed = 0.18777172 unrelaxed = 0.46765361 alpha = 0.40151881 self Hartree = 0.27339248
|
|
|
|
iwann* = 2 relaxed = 0.18777172 unrelaxed = 0.46765361 alpha = 0.40151881 self Hartree = 0.27339248
|
|
|
|
iwann* = 3 relaxed = 0.18777172 unrelaxed = 0.46765361 alpha = 0.40151881 self Hartree = 0.27339248
|
|
|
|
iwann* = 4 relaxed = 0.18777172 unrelaxed = 0.46765361 alpha = 0.40151881 self Hartree = 0.27339248
|
|
|
|
|
|
|
|
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
electrons : 0.33s CPU 0.34s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 36 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.33s CPU 0.34s WALL ( 4 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
v_xc : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 206 calls)
|
|
cegterg : 0.30s CPU 0.30s WALL ( 36 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.04s CPU 0.04s WALL ( 393 calls)
|
|
cegterg:over : 0.01s CPU 0.02s WALL ( 357 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 357 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 108 calls)
|
|
h_psi : 0.88s CPU 0.92s WALL ( 2364 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 357 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 2364 calls)
|
|
vloc_psi : 0.83s CPU 0.87s WALL ( 2364 calls)
|
|
0.00s GPU ( 2364 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 2364 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 2364 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 114 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
fftw : 0.67s CPU 0.71s WALL ( 22480 calls)
|
|
davcio : 0.02s CPU 0.05s WALL ( 1222 calls)
|
|
|
|
Parallel routines
|
|
|
|
KCW : 1.35s CPU 1.47s WALL
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
solve_linter : 0.94s CPU 1.03s WALL ( 4 calls)
|
|
kcw_run_nscf : 0.37s CPU 0.38s WALL ( 4 calls)
|
|
|
|
solve_linter : 0.94s CPU 1.03s WALL ( 4 calls)
|
|
ortho : 0.00s CPU 0.00s WALL ( 170 calls)
|
|
cgsolve : 0.70s CPU 0.75s WALL ( 170 calls)
|
|
incdrhoscf : 0.07s CPU 0.07s WALL ( 170 calls)
|
|
0.00s GPU ( 170 calls)
|
|
dv_of_drho : 0.01s CPU 0.01s WALL ( 33 calls)
|
|
mix_pot : 0.02s CPU 0.04s WALL ( 33 calls)
|
|
psymdvscf : 0.07s CPU 0.07s WALL ( 33 calls)
|
|
|
|
|
|
cgsolve : 0.70s CPU 0.75s WALL ( 170 calls)
|
|
ch_psi : 0.68s CPU 0.72s WALL ( 1935 calls)
|
|
|
|
ch_psi : 0.68s CPU 0.72s WALL ( 1935 calls)
|
|
h_psi : 0.88s CPU 0.92s WALL ( 2364 calls)
|
|
last : 0.03s CPU 0.04s WALL ( 1935 calls)
|
|
|
|
h_psi : 0.88s CPU 0.92s WALL ( 2364 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 2364 calls)
|
|
|
|
incdrhoscf : 0.07s CPU 0.07s WALL ( 170 calls)
|
|
0.00s GPU ( 170 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 2364 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 114 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
fftw : 0.67s CPU 0.71s WALL ( 22480 calls)
|
|
davcio : 0.02s CPU 0.05s WALL ( 1222 calls)
|
|
|
|
|
|
KCW : 1.35s CPU 1.47s WALL
|
|
|
|
|
|
This run was terminated on: 16:32:18 6Feb2025
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|