mirror of https://gitlab.com/QEF/q-e.git
3050 lines
119 KiB
Plaintext
3050 lines
119 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 Gannaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.1 starts on 16Feb2024 at 15:22: 2
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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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5034 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_nc
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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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WANNIER
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# seedname = Si_nc
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# num_wann_occ = 8
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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_nc.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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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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Message from routine kcw_readin:
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Non-collinear KCW calculation.
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INFO: Buffer for KS wfcs, OPENED
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INFO: total number of Wannier functions 8
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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 8 from 1 to 8
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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 0.272873
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orb, Self hartree 2 0.272874
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orb, Self hartree 3 0.272874
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orb, Self hartree 4 0.272873
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orb, Self hartree 5 0.272873
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orb, Self hartree 6 0.272874
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orb, Self hartree 7 0.272873
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orb, Self hartree 8 0.272874
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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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iwann= 5 DO_LR = F --> 1
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iwann= 6 DO_LR = F --> 1
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iwann= 7 DO_LR = F --> 1
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iwann= 8 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 8 --> 11
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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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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= 11
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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= PW
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( 1 4 0 0 0 0 0)
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Noncollinear calculation with spin-orbit
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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_Dojo_LDA_FR.upf
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MD5 check sum: fa6905a911cf8388f5aa69a93393adea
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1510 points, 10 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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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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No symmetry 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= 16
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
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k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
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k( 8) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 10) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 12) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
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k( 14) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
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k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 16) = ( 0.5000000 -0.5000000 -0.5000000), 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 > 6.73 MB
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The potential is recalculated from file :
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./out/kcw/q1/Si_nc.save/charge-density
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Starting wfcs are 16 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 = 11.0
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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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-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
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8.7146 8.7147 8.7504
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
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8.7146 8.7147 8.7504
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
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-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
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6.7665 6.7665 6.7665
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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7.6784 7.6784 9.4869
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highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
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Writing all to output data dir ./out/kcw/q1/Si_nc.save/
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INFO: NSCF calculation DONE
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INFO: kcw_q initialization DONE
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weight = 1 0.12500000
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 2.9 secs av.it.: 10.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
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iter # 2 total cpu time : 3.9 secs av.it.: 10.2
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thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.630E-11
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iter # 3 total cpu time : 5.0 secs av.it.: 10.2
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thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.784E-13
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iter # 4 total cpu time : 6.0 secs av.it.: 10.8
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thresh= 5.276E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-14
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iter # 5 total cpu time : 7.1 secs av.it.: 11.1
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thresh= 1.722E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-16
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iter # 6 total cpu time : 8.3 secs av.it.: 11.5
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thresh= 1.329E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.789E-18
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iter # 7 total cpu time : 9.4 secs av.it.: 12.0
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thresh= 2.606E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-19
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iq = 1 iwann = 1 rPi_q = 0.00413833 0.00000000 uPi_q = 0.01275896 -0.00000000 SH_q = 0.01448023 -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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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= 11
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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= PW
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( 1 4 0 0 0 0 0)
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Noncollinear calculation with spin-orbit
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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)
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 6.84 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q2/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q2/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 2 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 13.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 15.0 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 16.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 17.3 secs av.it.: 11.5
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.355E-12
|
|
|
|
iter # 5 total cpu time : 18.4 secs av.it.: 11.6
|
|
thresh= 1.832E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-13
|
|
|
|
iter # 6 total cpu time : 19.7 secs av.it.: 12.9
|
|
thresh= 3.227E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.326E-14
|
|
|
|
iter # 7 total cpu time : 20.8 secs av.it.: 11.8
|
|
thresh= 1.525E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.360E-14
|
|
|
|
iter # 8 total cpu time : 22.0 secs av.it.: 11.9
|
|
thresh= 1.536E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.338E-17
|
|
|
|
iter # 9 total cpu time : 23.2 secs av.it.: 12.6
|
|
thresh= 8.566E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.573E-18
|
|
|
|
iter # 10 total cpu time : 24.4 secs av.it.: 12.6
|
|
thresh= 2.752E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.969E-19
|
|
|
|
iter # 11 total cpu time : 25.6 secs av.it.: 12.0
|
|
thresh= 8.348E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-20
|
|
|
|
iq = 2 iwann = 1 rPi_q = 0.02426537 0.00000000 uPi_q = 0.06482379 -0.00000000 SH_q = 0.04036065 -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
|
|
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( -0.5000000 -1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( -0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 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 > 6.84 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q3/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000-1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q3/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 3 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 29.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 31.2 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 32.5 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 33.7 secs av.it.: 11.8
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.573E-11
|
|
|
|
iter # 5 total cpu time : 34.8 secs av.it.: 11.8
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.547E-13
|
|
|
|
iter # 6 total cpu time : 36.1 secs av.it.: 12.6
|
|
thresh= 8.091E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-14
|
|
|
|
iter # 7 total cpu time : 37.2 secs av.it.: 12.0
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-15
|
|
|
|
iter # 8 total cpu time : 38.5 secs av.it.: 12.8
|
|
thresh= 3.751E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-17
|
|
|
|
iter # 9 total cpu time : 39.7 secs av.it.: 12.0
|
|
thresh= 5.312E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.864E-18
|
|
|
|
iter # 10 total cpu time : 40.9 secs av.it.: 13.0
|
|
thresh= 1.692E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.008E-19
|
|
|
|
iter # 11 total cpu time : 42.1 secs av.it.: 12.1
|
|
thresh= 7.077E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.289E-20
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.00998688 -0.00000000 uPi_q = 0.05952794 -0.00000000 SH_q = 0.03746742 -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
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( -0.5000000 -1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( 0.0000000 2.0000000 0.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 0.5000000 -1.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 6.85 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q4/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000-2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000-1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q4/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 4 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 46.4 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 47.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 48.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 50.0 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 51.1 secs av.it.: 11.4
|
|
thresh= 3.305E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-12
|
|
|
|
iter # 6 total cpu time : 52.2 secs av.it.: 11.4
|
|
thresh= 1.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-13
|
|
|
|
iter # 7 total cpu time : 53.4 secs av.it.: 12.5
|
|
thresh= 5.692E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-14
|
|
|
|
iter # 8 total cpu time : 54.6 secs av.it.: 12.8
|
|
thresh= 1.269E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.316E-15
|
|
|
|
iter # 9 total cpu time : 55.9 secs av.it.: 13.1
|
|
thresh= 5.759E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.393E-15
|
|
|
|
iter # 10 total cpu time : 57.1 secs av.it.: 12.0
|
|
thresh= 4.892E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-16
|
|
|
|
iter # 11 total cpu time : 58.3 secs av.it.: 12.5
|
|
thresh= 1.150E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.442E-17
|
|
|
|
iter # 12 total cpu time : 59.5 secs av.it.: 12.4
|
|
thresh= 7.377E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.290E-18
|
|
|
|
iter # 13 total cpu time : 60.8 secs av.it.: 12.4
|
|
thresh= 2.508E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.873E-18
|
|
|
|
iter # 14 total cpu time : 62.0 secs av.it.: 12.4
|
|
thresh= 1.968E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.700E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.01376222 0.00000000 uPi_q = 0.05092771 -0.00000000 SH_q = 0.03328110 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
|
|
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 1.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( -0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 0.5000000 0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 1.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 6.84 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q5/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q5/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 5 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 66.3 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 67.5 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 68.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 69.8 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.355E-12
|
|
|
|
iter # 5 total cpu time : 70.9 secs av.it.: 11.5
|
|
thresh= 1.832E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-13
|
|
|
|
iter # 6 total cpu time : 72.2 secs av.it.: 12.6
|
|
thresh= 3.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.311E-15
|
|
|
|
iter # 7 total cpu time : 73.4 secs av.it.: 12.6
|
|
thresh= 7.944E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.065E-16
|
|
|
|
iter # 8 total cpu time : 74.5 secs av.it.: 11.9
|
|
thresh= 2.840E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.137E-16
|
|
|
|
iter # 9 total cpu time : 75.7 secs av.it.: 12.2
|
|
thresh= 1.771E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.495E-18
|
|
|
|
iter # 10 total cpu time : 76.9 secs av.it.: 12.8
|
|
thresh= 2.915E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.639E-19
|
|
|
|
iter # 11 total cpu time : 78.1 secs av.it.: 11.8
|
|
thresh= 8.740E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-20
|
|
|
|
iq = 5 iwann = 1 rPi_q = 0.02426537 -0.00000000 uPi_q = 0.06482380 0.00000000 SH_q = 0.04036065 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -2.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 2.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 1.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 1.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 6.85 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q6/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q6/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 6 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 82.4 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 83.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 84.9 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 86.0 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 87.1 secs av.it.: 11.4
|
|
thresh= 3.305E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-12
|
|
|
|
iter # 6 total cpu time : 88.2 secs av.it.: 11.4
|
|
thresh= 1.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-13
|
|
|
|
iter # 7 total cpu time : 89.4 secs av.it.: 12.6
|
|
thresh= 5.692E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-14
|
|
|
|
iter # 8 total cpu time : 90.6 secs av.it.: 12.8
|
|
thresh= 1.269E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-15
|
|
|
|
iter # 9 total cpu time : 91.9 secs av.it.: 13.1
|
|
thresh= 5.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E-15
|
|
|
|
iter # 10 total cpu time : 93.1 secs av.it.: 12.0
|
|
thresh= 4.885E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.317E-16
|
|
|
|
iter # 11 total cpu time : 94.3 secs av.it.: 12.5
|
|
thresh= 1.147E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.345E-17
|
|
|
|
iter # 12 total cpu time : 95.5 secs av.it.: 12.4
|
|
thresh= 7.311E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.121E-18
|
|
|
|
iter # 13 total cpu time : 96.7 secs av.it.: 12.4
|
|
thresh= 2.474E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.855E-18
|
|
|
|
iter # 14 total cpu time : 97.9 secs av.it.: 12.4
|
|
thresh= 1.963E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.734E-19
|
|
|
|
iq = 6 iwann = 1 rPi_q = 0.01376222 -0.00000000 uPi_q = 0.05092772 0.00000000 SH_q = 0.03328110 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( -0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 0.5000000 0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 1.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( 0.0000000 0.0000000 2.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 0.0000000 0.0000000 -2.0000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 6.85 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q7/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000-1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000 0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 0.0000-2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.5000-0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q7/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 7 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 102.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 103.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 104.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 105.8 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 106.9 secs av.it.: 11.4
|
|
thresh= 3.305E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-12
|
|
|
|
iter # 6 total cpu time : 108.0 secs av.it.: 11.4
|
|
thresh= 1.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-13
|
|
|
|
iter # 7 total cpu time : 109.2 secs av.it.: 12.4
|
|
thresh= 5.697E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.623E-14
|
|
|
|
iter # 8 total cpu time : 110.5 secs av.it.: 12.8
|
|
thresh= 1.274E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.343E-15
|
|
|
|
iter # 9 total cpu time : 111.7 secs av.it.: 13.1
|
|
thresh= 5.782E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.390E-15
|
|
|
|
iter # 10 total cpu time : 112.9 secs av.it.: 11.9
|
|
thresh= 4.888E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-16
|
|
|
|
iter # 11 total cpu time : 114.1 secs av.it.: 12.5
|
|
thresh= 1.138E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.917E-17
|
|
|
|
iter # 12 total cpu time : 115.3 secs av.it.: 12.4
|
|
thresh= 7.012E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.165E-18
|
|
|
|
iter # 13 total cpu time : 116.5 secs av.it.: 12.5
|
|
thresh= 2.273E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.484E-18
|
|
|
|
iter # 14 total cpu time : 117.7 secs av.it.: 12.4
|
|
thresh= 1.867E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-19
|
|
|
|
iq = 7 iwann = 1 rPi_q = 0.01376216 -0.00000000 uPi_q = 0.05092770 0.00000000 SH_q = 0.03328110 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
|
|
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= 11
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
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_Dojo_LDA_FR.upf
|
|
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
No symmetry 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= 32
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 6) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 8) = ( 1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 12) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.5000000 -1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 18) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 20) = ( 1.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 22) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 24) = ( 1.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 26) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 28) = ( 0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 30) = ( -1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 32) = ( 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 > 6.84 MB
|
|
|
|
The potential is recalculated from file :
|
|
./out/kcw/q8/Si_nc.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
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):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
|
|
6.7665 6.7665 6.7665
|
|
|
|
k = 0.5000-0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k =-1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
|
|
7.6784 7.6784 9.4869
|
|
|
|
k = 1.0000-1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
|
|
8.7146 8.7147 8.7504
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir ./out/kcw/q8/Si_nc.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 8 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 122.0 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 123.3 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 124.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 125.6 secs av.it.: 11.0
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.355E-12
|
|
|
|
iter # 5 total cpu time : 126.7 secs av.it.: 11.6
|
|
thresh= 1.832E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-13
|
|
|
|
iter # 6 total cpu time : 127.9 secs av.it.: 12.6
|
|
thresh= 3.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.398E-15
|
|
|
|
iter # 7 total cpu time : 129.2 secs av.it.: 12.8
|
|
thresh= 7.999E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-15
|
|
|
|
iter # 8 total cpu time : 130.3 secs av.it.: 11.4
|
|
thresh= 4.000E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.060E-16
|
|
|
|
iter # 9 total cpu time : 131.5 secs av.it.: 12.4
|
|
thresh= 1.435E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.777E-18
|
|
|
|
iter # 10 total cpu time : 132.7 secs av.it.: 12.8
|
|
thresh= 2.789E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.538E-19
|
|
|
|
iter # 11 total cpu time : 133.9 secs av.it.: 11.9
|
|
thresh= 8.682E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-20
|
|
|
|
iq = 8 iwann = 1 rPi_q = 0.02426537 -0.00000000 uPi_q = 0.06482380 -0.00000000 SH_q = 0.04036065 -0.00000000
|
|
|
|
|
|
INFO: LR CALCULATION ... DONE
|
|
|
|
|
|
|
|
|
|
|
|
iwann = 1 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 2 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 3 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 4 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 5 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 6 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 7 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
iwann* = 8 relaxed = 0.12820792 unrelaxed = 0.41954144 alpha = 0.30559059 self Hartree = 0.27287290
|
|
|
|
|
|
|
|
|
|
INFO: iq = 1 Structure Factor S(q) [Re, Im] = 8.00000000 0.00000000
|
|
|
|
INFO: iq = 2 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 3 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 4 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 5 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 6 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 7 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 8 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 1 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 1 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.000001 0.000000
|
|
iwann= 1 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 1 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.000001 0.000000
|
|
iwann= 1 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 1 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999997 -0.000000
|
|
iwann= 1 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 2 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 2 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.000001 -0.000000
|
|
iwann= 2 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 2 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.000001 0.000000
|
|
iwann= 2 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 2 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999997 0.000000
|
|
iwann= 2 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 0.000000
|
|
iwann= 3 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 3 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.000000 -0.000000
|
|
iwann= 3 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 3 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.000001 0.000000
|
|
iwann= 3 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 3 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999997 0.000000
|
|
iwann= 3 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 0.000000
|
|
iwann= 4 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 4 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.000000 0.000000
|
|
iwann= 4 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 4 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.000001 0.000000
|
|
iwann= 4 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 4 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999997 -0.000000
|
|
iwann= 4 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 5 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 5 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.000000 -0.000000
|
|
iwann= 5 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 5 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.000001 0.000000
|
|
iwann= 5 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 5 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999997 -0.000000
|
|
iwann= 5 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 6 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 6 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.000000 0.000000
|
|
iwann= 6 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 6 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.000001 -0.000000
|
|
iwann= 6 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 6 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999997 0.000000
|
|
iwann= 6 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 7 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 7 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.000001 0.000000
|
|
iwann= 7 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 7 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.000000 -0.000000
|
|
iwann= 7 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 7 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999997 -0.000000
|
|
iwann= 7 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 8 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 8 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.000001 0.000000
|
|
iwann= 8 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 8 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.000000 0.000000
|
|
iwann= 8 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 8 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999997 0.000000
|
|
iwann= 8 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
|
|
init_run : 0.23s CPU 0.25s WALL ( 8 calls)
|
|
electrons : 22.28s CPU 22.47s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:atom : 0.02s CPU 0.02s WALL ( 240 calls)
|
|
wfcinit:wfcr : 2.32s CPU 2.38s WALL ( 240 calls)
|
|
potinit : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
hinit0 : 0.19s CPU 0.20s WALL ( 8 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 22.28s CPU 22.46s WALL ( 8 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
v_xc : 0.02s CPU 0.03s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.28s CPU 0.30s WALL ( 1728 calls)
|
|
init_us_2:cp : 0.28s CPU 0.29s WALL ( 1728 calls)
|
|
cegterg : 17.61s CPU 17.71s WALL ( 240 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.79s CPU 0.80s WALL ( 2880 calls)
|
|
cegterg:over : 0.49s CPU 0.49s WALL ( 2640 calls)
|
|
cegterg:upda : 0.31s CPU 0.31s WALL ( 2640 calls)
|
|
cegterg:last : 0.17s CPU 0.17s WALL ( 900 calls)
|
|
h_psi : 105.83s CPU 107.06s WALL ( 23586 calls)
|
|
g_psi : 0.14s CPU 0.14s WALL ( 2640 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 2.88s CPU 2.90s WALL ( 23586 calls)
|
|
vloc_psi : 98.42s CPU 99.58s WALL ( 23586 calls)
|
|
add_vuspsi : 4.17s CPU 4.22s WALL ( 23586 calls)
|
|
|
|
General routines
|
|
calbec : 5.07s CPU 5.13s WALL ( 44052 calls)
|
|
fft : 0.04s CPU 0.08s WALL ( 342 calls)
|
|
ffts : 0.01s CPU 0.02s WALL ( 144 calls)
|
|
fftw : 85.44s CPU 86.66s WALL ( 821256 calls)
|
|
davcio : 0.52s CPU 0.75s WALL ( 8876 calls)
|
|
|
|
Parallel routines
|
|
|
|
KCW : 2m11.66s CPU 2m13.95s WALL
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
init_us_1 : 0.10s CPU 0.10s WALL ( 9 calls)
|
|
|
|
solve_linter : 108.75s CPU 110.56s WALL ( 8 calls)
|
|
kcw_run_nscf : 22.57s CPU 22.83s WALL ( 8 calls)
|
|
|
|
solve_linter : 108.75s CPU 110.56s WALL ( 8 calls)
|
|
ortho : 0.11s CPU 0.11s WALL ( 1488 calls)
|
|
cgsolve : 93.92s CPU 95.07s WALL ( 1488 calls)
|
|
incdrhoscf : 7.24s CPU 7.40s WALL ( 1488 calls)
|
|
0.00s GPU ( 1488 calls)
|
|
dv_of_drho : 0.09s CPU 0.09s WALL ( 93 calls)
|
|
mix_pot : 0.21s CPU 0.41s WALL ( 93 calls)
|
|
|
|
|
|
cgsolve : 93.92s CPU 95.07s WALL ( 1488 calls)
|
|
ch_psi : 92.80s CPU 93.93s WALL ( 20466 calls)
|
|
|
|
ch_psi : 92.80s CPU 93.93s WALL ( 20466 calls)
|
|
h_psi : 105.83s CPU 107.06s WALL ( 23586 calls)
|
|
last : 4.23s CPU 4.28s WALL ( 20466 calls)
|
|
|
|
h_psi : 105.83s CPU 107.06s WALL ( 23586 calls)
|
|
add_vuspsi : 4.17s CPU 4.22s WALL ( 23586 calls)
|
|
|
|
incdrhoscf : 7.24s CPU 7.40s WALL ( 1488 calls)
|
|
0.00s GPU ( 1488 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 5.07s CPU 5.13s WALL ( 44052 calls)
|
|
fft : 0.04s CPU 0.08s WALL ( 342 calls)
|
|
ffts : 0.01s CPU 0.02s WALL ( 144 calls)
|
|
fftw : 85.44s CPU 86.66s WALL ( 821256 calls)
|
|
davcio : 0.52s CPU 0.75s WALL ( 8876 calls)
|
|
|
|
|
|
KCW : 2m11.66s CPU 2m13.96s WALL
|
|
|
|
|
|
This run was terminated on: 15:24:16 16Feb2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|