mirror of https://gitlab.com/QEF/q-e.git
7721 lines
330 KiB
Plaintext
7721 lines
330 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.7.3.1 starts on 5Mar2024 at 13:32:55
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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201287 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 =KCW Silicon screen
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# out_dir =/home/colonna_n/CO
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# prefix = Si
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# calculation = screen
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# kcw_iverbosity = 2
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# kcw_at_ks = F
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# MP grid = 2 2 2
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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# io_sp = F
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WANNIER
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# seedname = Si
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# num_wann_occ = 8
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# num_wann_emp = 8
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# have_empty = T
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# has_disentangle = T
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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 = F
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============================================
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INFO: Reading pwscf data
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Reading xml data from directory:
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/home/colonna_n/CODES/KCW_SOC/tempdir/Si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 73 73 22 821 821 152
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Max 74 74 23 823 823 153
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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: Optimal Matrix READ
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INFO: total number of Wannier functions 16
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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 16 from 1 to 16
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: LR CALCULATION ...
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INFO: nbnd REDIFINED 40 --> 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 73 73 22 821 821 152
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Max 74 74 23 823 823 153
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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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KCW Silicon screen
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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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/home/colonna_n/CODES/KCW_SOC/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 > 3.18 MB
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Estimated total dynamical RAM > 12.72 MB
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The potential is recalculated from file :
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/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q1/Si.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 = 10.6
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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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q1/Si.save/ :
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XML data file, pseudopotentials, collected wavefunctions
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INFO: NSCF calculation DONE
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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 : 0.6 secs av.it.: 11.1
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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 : 0.8 secs av.it.: 10.2
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thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
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iter # 3 total cpu time : 0.9 secs av.it.: 11.0
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thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-13
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iter # 4 total cpu time : 1.1 secs av.it.: 11.5
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thresh= 5.268E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.944E-14
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iter # 5 total cpu time : 1.3 secs av.it.: 11.9
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thresh= 1.716E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-16
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iter # 6 total cpu time : 1.4 secs av.it.: 12.1
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thresh= 1.299E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.500E-18
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iter # 7 total cpu time : 1.6 secs av.it.: 12.1
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thresh= 2.549E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-19
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iq = 1 iwann = 1 rPi_q = 0.00414033 0.00000000 uPi_q = 0.01276178 -0.00000000 SH_q = 0.01448026 -0.00000000
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 1.8 secs av.it.: 11.1
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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 : 1.9 secs av.it.: 10.2
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thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
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iter # 3 total cpu time : 2.1 secs av.it.: 11.0
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thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-13
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iter # 4 total cpu time : 2.2 secs av.it.: 11.5
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thresh= 5.268E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.944E-14
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iter # 5 total cpu time : 2.4 secs av.it.: 11.9
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thresh= 1.716E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-16
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iter # 6 total cpu time : 2.6 secs av.it.: 12.1
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thresh= 1.299E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.500E-18
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iter # 7 total cpu time : 2.7 secs av.it.: 12.1
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thresh= 2.549E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.816E-19
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iq = 1 iwann = 2 rPi_q = 0.00414034 0.00000000 uPi_q = 0.01276178 -0.00000000 SH_q = 0.01448026 0.00000000
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 2.9 secs av.it.: 10.6
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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 : 3.0 secs av.it.: 10.2
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thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
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iter # 3 total cpu time : 3.2 secs av.it.: 10.8
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thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-13
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iter # 4 total cpu time : 3.4 secs av.it.: 11.5
|
|
thresh= 5.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.939E-14
|
|
|
|
iter # 5 total cpu time : 3.5 secs av.it.: 12.0
|
|
thresh= 1.714E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.722E-16
|
|
|
|
iter # 6 total cpu time : 3.7 secs av.it.: 12.0
|
|
thresh= 1.312E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.665E-18
|
|
|
|
iter # 7 total cpu time : 3.9 secs av.it.: 12.1
|
|
thresh= 2.582E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-19
|
|
|
|
iq = 1 iwann = 3 rPi_q = 0.00414143 0.00000000 uPi_q = 0.01276363 0.00000000 SH_q = 0.01448026 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 4.0 secs av.it.: 10.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
|
|
|
|
iter # 2 total cpu time : 4.2 secs av.it.: 10.2
|
|
thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
|
|
|
|
iter # 3 total cpu time : 4.3 secs av.it.: 10.8
|
|
thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-13
|
|
|
|
iter # 4 total cpu time : 4.5 secs av.it.: 11.5
|
|
thresh= 5.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.939E-14
|
|
|
|
iter # 5 total cpu time : 4.6 secs av.it.: 12.0
|
|
thresh= 1.714E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.722E-16
|
|
|
|
iter # 6 total cpu time : 4.8 secs av.it.: 12.0
|
|
thresh= 1.312E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.665E-18
|
|
|
|
iter # 7 total cpu time : 5.0 secs av.it.: 12.1
|
|
thresh= 2.582E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-19
|
|
|
|
iq = 1 iwann = 4 rPi_q = 0.00414144 -0.00000000 uPi_q = 0.01276363 0.00000000 SH_q = 0.01448026 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 5.1 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
|
|
|
|
iter # 2 total cpu time : 5.3 secs av.it.: 10.2
|
|
thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
|
|
|
|
iter # 3 total cpu time : 5.4 secs av.it.: 11.5
|
|
thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-13
|
|
|
|
iter # 4 total cpu time : 5.6 secs av.it.: 12.1
|
|
thresh= 5.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.942E-14
|
|
|
|
iter # 5 total cpu time : 5.8 secs av.it.: 12.2
|
|
thresh= 1.715E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-16
|
|
|
|
iter # 6 total cpu time : 5.9 secs av.it.: 12.1
|
|
thresh= 1.315E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.707E-18
|
|
|
|
iter # 7 total cpu time : 6.1 secs av.it.: 12.1
|
|
thresh= 2.590E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.848E-19
|
|
|
|
iq = 1 iwann = 5 rPi_q = 0.00415049 0.00000000 uPi_q = 0.01277218 0.00000000 SH_q = 0.01448026 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 6.3 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
|
|
|
|
iter # 2 total cpu time : 6.4 secs av.it.: 10.2
|
|
thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
|
|
|
|
iter # 3 total cpu time : 6.6 secs av.it.: 11.5
|
|
thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-13
|
|
|
|
iter # 4 total cpu time : 6.7 secs av.it.: 12.1
|
|
thresh= 5.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.942E-14
|
|
|
|
iter # 5 total cpu time : 6.9 secs av.it.: 12.2
|
|
thresh= 1.715E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-16
|
|
|
|
iter # 6 total cpu time : 7.1 secs av.it.: 12.1
|
|
thresh= 1.315E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.707E-18
|
|
|
|
iter # 7 total cpu time : 7.2 secs av.it.: 12.1
|
|
thresh= 2.590E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.848E-19
|
|
|
|
iq = 1 iwann = 6 rPi_q = 0.00415049 0.00000000 uPi_q = 0.01277218 -0.00000000 SH_q = 0.01448026 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 7.4 secs av.it.: 10.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
|
|
|
|
iter # 2 total cpu time : 7.5 secs av.it.: 10.2
|
|
thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
|
|
|
|
iter # 3 total cpu time : 7.7 secs av.it.: 10.6
|
|
thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.769E-13
|
|
|
|
iter # 4 total cpu time : 7.8 secs av.it.: 11.5
|
|
thresh= 5.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.933E-14
|
|
|
|
iter # 5 total cpu time : 8.0 secs av.it.: 11.6
|
|
thresh= 1.713E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-16
|
|
|
|
iter # 6 total cpu time : 8.2 secs av.it.: 12.1
|
|
thresh= 1.293E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.454E-18
|
|
|
|
iter # 7 total cpu time : 8.3 secs av.it.: 12.0
|
|
thresh= 2.540E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-19
|
|
|
|
iq = 1 iwann = 7 rPi_q = 0.00413980 -0.00000000 uPi_q = 0.01276143 0.00000000 SH_q = 0.01448026 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 8.5 secs av.it.: 10.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-09
|
|
|
|
iter # 2 total cpu time : 8.6 secs av.it.: 10.2
|
|
thresh= 5.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-11
|
|
|
|
iter # 3 total cpu time : 8.8 secs av.it.: 10.6
|
|
thresh= 5.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.769E-13
|
|
|
|
iter # 4 total cpu time : 8.9 secs av.it.: 11.5
|
|
thresh= 5.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.933E-14
|
|
|
|
iter # 5 total cpu time : 9.1 secs av.it.: 11.6
|
|
thresh= 1.713E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-16
|
|
|
|
iter # 6 total cpu time : 9.3 secs av.it.: 12.0
|
|
thresh= 1.293E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.454E-18
|
|
|
|
iter # 7 total cpu time : 9.4 secs av.it.: 12.0
|
|
thresh= 2.540E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-19
|
|
|
|
iq = 1 iwann = 8 rPi_q = 0.00413980 -0.00000000 uPi_q = 0.01276143 0.00000000 SH_q = 0.01448026 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 9.6 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-10
|
|
|
|
iter # 2 total cpu time : 9.7 secs av.it.: 10.9
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-12
|
|
|
|
iter # 3 total cpu time : 9.9 secs av.it.: 11.8
|
|
thresh= 1.170E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-13
|
|
|
|
iter # 4 total cpu time : 10.1 secs av.it.: 12.1
|
|
thresh= 3.283E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-15
|
|
|
|
iter # 5 total cpu time : 10.2 secs av.it.: 12.4
|
|
thresh= 3.642E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.584E-17
|
|
|
|
iter # 6 total cpu time : 10.4 secs av.it.: 12.4
|
|
thresh= 7.473E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.504E-18
|
|
|
|
iter # 7 total cpu time : 10.6 secs av.it.: 12.5
|
|
thresh= 1.582E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.428E-19
|
|
|
|
iq = 1 iwann = 9 rPi_q = -0.00622727 0.00000000 uPi_q = -0.00503987 -0.00000000 SH_q = 0.00203995 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 10.7 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-10
|
|
|
|
iter # 2 total cpu time : 10.9 secs av.it.: 10.9
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.403E-12
|
|
|
|
iter # 3 total cpu time : 11.1 secs av.it.: 11.8
|
|
thresh= 1.185E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-13
|
|
|
|
iter # 4 total cpu time : 11.2 secs av.it.: 12.1
|
|
thresh= 3.363E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-15
|
|
|
|
iter # 5 total cpu time : 11.4 secs av.it.: 12.4
|
|
thresh= 3.649E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.645E-17
|
|
|
|
iter # 6 total cpu time : 11.6 secs av.it.: 12.4
|
|
thresh= 7.514E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.541E-18
|
|
|
|
iter # 7 total cpu time : 11.7 secs av.it.: 12.5
|
|
thresh= 1.594E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.539E-19
|
|
|
|
iq = 1 iwann = 10 rPi_q = -0.00625803 0.00000000 uPi_q = -0.00506611 -0.00000000 SH_q = 0.00203995 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 11.9 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-10
|
|
|
|
iter # 2 total cpu time : 12.0 secs av.it.: 10.8
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-12
|
|
|
|
iter # 3 total cpu time : 12.2 secs av.it.: 11.8
|
|
thresh= 1.170E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-13
|
|
|
|
iter # 4 total cpu time : 12.4 secs av.it.: 12.1
|
|
thresh= 3.283E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-15
|
|
|
|
iter # 5 total cpu time : 12.5 secs av.it.: 12.4
|
|
thresh= 3.642E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.587E-17
|
|
|
|
iter # 6 total cpu time : 12.7 secs av.it.: 12.4
|
|
thresh= 7.474E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.524E-18
|
|
|
|
iter # 7 total cpu time : 12.9 secs av.it.: 12.5
|
|
thresh= 1.589E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.538E-19
|
|
|
|
iq = 1 iwann = 11 rPi_q = -0.00622727 0.00000000 uPi_q = -0.00503986 0.00000000 SH_q = 0.00203995 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 13.0 secs av.it.: 10.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-10
|
|
|
|
iter # 2 total cpu time : 13.2 secs av.it.: 10.6
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.403E-12
|
|
|
|
iter # 3 total cpu time : 13.4 secs av.it.: 11.8
|
|
thresh= 1.185E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-13
|
|
|
|
iter # 4 total cpu time : 13.5 secs av.it.: 12.1
|
|
thresh= 3.363E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-15
|
|
|
|
iter # 5 total cpu time : 13.7 secs av.it.: 12.4
|
|
thresh= 3.649E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.644E-17
|
|
|
|
iter # 6 total cpu time : 13.9 secs av.it.: 12.4
|
|
thresh= 7.513E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.532E-18
|
|
|
|
iter # 7 total cpu time : 14.0 secs av.it.: 12.5
|
|
thresh= 1.591E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.492E-19
|
|
|
|
iq = 1 iwann = 12 rPi_q = -0.00625803 -0.00000000 uPi_q = -0.00506611 -0.00000000 SH_q = 0.00203994 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 14.2 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-10
|
|
|
|
iter # 2 total cpu time : 14.3 secs av.it.: 10.9
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.384E-12
|
|
|
|
iter # 3 total cpu time : 14.5 secs av.it.: 11.8
|
|
thresh= 1.176E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-13
|
|
|
|
iter # 4 total cpu time : 14.7 secs av.it.: 12.1
|
|
thresh= 3.321E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.345E-15
|
|
|
|
iter # 5 total cpu time : 14.8 secs av.it.: 12.2
|
|
thresh= 3.667E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.742E-17
|
|
|
|
iter # 6 total cpu time : 15.0 secs av.it.: 12.4
|
|
thresh= 7.578E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.635E-18
|
|
|
|
iter # 7 total cpu time : 15.2 secs av.it.: 12.5
|
|
thresh= 1.623E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.855E-19
|
|
|
|
iq = 1 iwann = 13 rPi_q = -0.00624026 0.00000000 uPi_q = -0.00505178 0.00000000 SH_q = 0.00203995 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 15.3 secs av.it.: 10.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-10
|
|
|
|
iter # 2 total cpu time : 15.5 secs av.it.: 11.0
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.384E-12
|
|
|
|
iter # 3 total cpu time : 15.7 secs av.it.: 11.8
|
|
thresh= 1.176E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-13
|
|
|
|
iter # 4 total cpu time : 15.8 secs av.it.: 12.1
|
|
thresh= 3.320E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.345E-15
|
|
|
|
iter # 5 total cpu time : 16.0 secs av.it.: 12.2
|
|
thresh= 3.667E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.739E-17
|
|
|
|
iter # 6 total cpu time : 16.2 secs av.it.: 12.4
|
|
thresh= 7.576E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-18
|
|
|
|
iter # 7 total cpu time : 16.4 secs av.it.: 12.5
|
|
thresh= 1.616E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.727E-19
|
|
|
|
iq = 1 iwann = 14 rPi_q = -0.00624026 -0.00000000 uPi_q = -0.00505179 -0.00000000 SH_q = 0.00203994 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 16.5 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-10
|
|
|
|
iter # 2 total cpu time : 16.7 secs av.it.: 10.8
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-12
|
|
|
|
iter # 3 total cpu time : 16.8 secs av.it.: 11.5
|
|
thresh= 1.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-13
|
|
|
|
iter # 4 total cpu time : 17.0 secs av.it.: 12.1
|
|
thresh= 3.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-15
|
|
|
|
iter # 5 total cpu time : 17.2 secs av.it.: 12.4
|
|
thresh= 3.674E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.769E-17
|
|
|
|
iter # 6 total cpu time : 17.3 secs av.it.: 12.4
|
|
thresh= 7.595E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.609E-18
|
|
|
|
iter # 7 total cpu time : 17.5 secs av.it.: 12.6
|
|
thresh= 1.615E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.682E-19
|
|
|
|
iq = 1 iwann = 15 rPi_q = -0.00625239 -0.00000000 uPi_q = -0.00506199 0.00000000 SH_q = 0.00203995 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 17.6 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-10
|
|
|
|
iter # 2 total cpu time : 17.8 secs av.it.: 10.9
|
|
thresh= 1.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-12
|
|
|
|
iter # 3 total cpu time : 18.0 secs av.it.: 11.5
|
|
thresh= 1.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-13
|
|
|
|
iter # 4 total cpu time : 18.1 secs av.it.: 12.1
|
|
thresh= 3.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-15
|
|
|
|
iter # 5 total cpu time : 18.3 secs av.it.: 12.2
|
|
thresh= 3.674E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.768E-17
|
|
|
|
iter # 6 total cpu time : 18.5 secs av.it.: 12.4
|
|
thresh= 7.595E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-18
|
|
|
|
iter # 7 total cpu time : 18.7 secs av.it.: 12.6
|
|
thresh= 1.613E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.652E-19
|
|
|
|
iq = 1 iwann = 16 rPi_q = -0.00625239 -0.00000000 uPi_q = -0.00506199 0.00000000 SH_q = 0.00203995 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 73 73 27 821 821 186
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Max 74 74 28 823 823 189
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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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KCW Silicon screen
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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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/home/colonna_n/CODES/KCW_SOC/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= 32
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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) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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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) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.0000000
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k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 8) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
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k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
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k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 12) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
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k( 13) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
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k( 14) = ( -0.5000000 1.5000000 -0.5000000), wk = 0.0000000
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k( 15) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
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k( 16) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
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k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 18) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 20) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 22) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 23) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 24) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 25) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
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k( 26) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
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k( 27) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
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k( 28) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 30) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
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k( 31) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 32) = ( 1.0000000 -1.0000000 0.0000000), 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 > 3.29 MB
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Estimated total dynamical RAM > 13.16 MB
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The potential is recalculated from file :
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/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q2/Si.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 = 10.6
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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 8.7146 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 = 0.0000 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 8.7146 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 =-1.0000 1.0000-1.0000 ( 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 8.7146 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 = 1.0000-1.0000 1.0000 ( 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 8.7146 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 = 0.0000 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 = 0.0000-1.0000 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 1.5000-0.5000 ( 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 = 0.5000-1.5000 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 = 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 =-1.5000 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 = 1.5000-0.5000 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 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 = 0.0000 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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k =-1.0000 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 = 1.0000-1.0000 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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highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
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Writing all to output data dir /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q2/Si.save/ :
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XML data file, pseudopotentials, collected wavefunctions
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INFO: NSCF calculation DONE
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INFO: kcw_q initialization DONE
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weight = 2 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 : 19.4 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
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iter # 2 total cpu time : 19.6 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
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iter # 3 total cpu time : 19.8 secs av.it.: 12.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
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iter # 4 total cpu time : 19.9 secs av.it.: 11.2
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thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
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iter # 5 total cpu time : 20.1 secs av.it.: 11.6
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thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
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iter # 6 total cpu time : 20.3 secs av.it.: 12.8
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thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.255E-15
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iter # 7 total cpu time : 20.5 secs av.it.: 12.6
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thresh= 7.909E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.223E-16
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iter # 8 total cpu time : 20.6 secs av.it.: 12.0
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thresh= 2.055E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.445E-16
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iter # 9 total cpu time : 20.8 secs av.it.: 12.0
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thresh= 2.108E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.595E-18
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iter # 10 total cpu time : 21.0 secs av.it.: 12.8
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thresh= 3.098E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.629E-19
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iter # 11 total cpu time : 21.2 secs av.it.: 12.0
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thresh= 8.734E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.971E-20
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iq = 2 iwann = 1 rPi_q = 0.02426686 0.00000000 uPi_q = 0.06482543 -0.00000000 SH_q = 0.04036068 -0.00000000
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 21.3 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
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iter # 2 total cpu time : 21.5 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
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iter # 3 total cpu time : 21.7 secs av.it.: 12.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
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iter # 4 total cpu time : 21.8 secs av.it.: 11.2
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thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
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iter # 5 total cpu time : 22.0 secs av.it.: 11.6
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thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
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iter # 6 total cpu time : 22.2 secs av.it.: 12.8
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thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.253E-15
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iter # 7 total cpu time : 22.4 secs av.it.: 12.6
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thresh= 7.907E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.005E-16
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iter # 8 total cpu time : 22.6 secs av.it.: 12.0
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thresh= 2.001E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.552E-16
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iter # 9 total cpu time : 22.7 secs av.it.: 12.0
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thresh= 2.134E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.720E-18
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iter # 10 total cpu time : 22.9 secs av.it.: 12.8
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thresh= 3.118E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.622E-19
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iter # 11 total cpu time : 23.1 secs av.it.: 11.8
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thresh= 8.730E-12 alpha_mix = 0.700 |ddv_scf|^2 = 4.021E-20
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iq = 2 iwann = 2 rPi_q = 0.02426686 0.00000000 uPi_q = 0.06482544 -0.00000000 SH_q = 0.04036068 -0.00000000
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 23.3 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
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iter # 2 total cpu time : 23.5 secs av.it.: 13.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
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iter # 3 total cpu time : 23.7 secs av.it.: 13.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
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iter # 4 total cpu time : 23.8 secs av.it.: 12.1
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thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 24.0 secs av.it.: 12.0
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-13
|
|
|
|
iter # 6 total cpu time : 24.2 secs av.it.: 12.6
|
|
thresh= 8.069E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-14
|
|
|
|
iter # 7 total cpu time : 24.4 secs av.it.: 12.4
|
|
thresh= 1.172E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-15
|
|
|
|
iter # 8 total cpu time : 24.6 secs av.it.: 12.8
|
|
thresh= 3.743E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.797E-17
|
|
|
|
iter # 9 total cpu time : 24.7 secs av.it.: 12.4
|
|
thresh= 5.289E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-18
|
|
|
|
iter # 10 total cpu time : 24.9 secs av.it.: 12.9
|
|
thresh= 1.656E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-19
|
|
|
|
iq = 2 iwann = 3 rPi_q = 0.00999066 -0.00000000 uPi_q = 0.05953082 -0.00000000 SH_q = 0.03746746 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 25.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 25.3 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 25.5 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 25.7 secs av.it.: 12.1
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 25.8 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-13
|
|
|
|
iter # 6 total cpu time : 26.0 secs av.it.: 12.6
|
|
thresh= 8.069E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-14
|
|
|
|
iter # 7 total cpu time : 26.2 secs av.it.: 12.5
|
|
thresh= 1.172E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-15
|
|
|
|
iter # 8 total cpu time : 26.4 secs av.it.: 12.8
|
|
thresh= 3.743E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.797E-17
|
|
|
|
iter # 9 total cpu time : 26.5 secs av.it.: 11.9
|
|
thresh= 5.289E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.740E-18
|
|
|
|
iter # 10 total cpu time : 26.7 secs av.it.: 12.8
|
|
thresh= 1.655E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.134E-19
|
|
|
|
iq = 2 iwann = 4 rPi_q = 0.00999066 -0.00000000 uPi_q = 0.05953082 -0.00000000 SH_q = 0.03746746 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 26.9 secs av.it.: 13.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 27.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 27.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 27.4 secs av.it.: 11.5
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.350E-12
|
|
|
|
iter # 5 total cpu time : 27.6 secs av.it.: 11.8
|
|
thresh= 1.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-13
|
|
|
|
iter # 6 total cpu time : 27.8 secs av.it.: 12.8
|
|
thresh= 3.195E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.327E-15
|
|
|
|
iter # 7 total cpu time : 27.9 secs av.it.: 12.8
|
|
thresh= 7.954E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-15
|
|
|
|
iter # 8 total cpu time : 28.1 secs av.it.: 11.5
|
|
thresh= 3.703E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.221E-16
|
|
|
|
iter # 9 total cpu time : 28.3 secs av.it.: 12.4
|
|
thresh= 1.490E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.810E-18
|
|
|
|
iter # 10 total cpu time : 28.5 secs av.it.: 12.8
|
|
thresh= 2.795E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.454E-19
|
|
|
|
iter # 11 total cpu time : 28.6 secs av.it.: 12.0
|
|
thresh= 8.633E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.480E-20
|
|
|
|
iq = 2 iwann = 5 rPi_q = 0.02427825 -0.00000000 uPi_q = 0.06483440 -0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 28.8 secs av.it.: 13.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 29.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 29.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 29.3 secs av.it.: 11.5
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.350E-12
|
|
|
|
iter # 5 total cpu time : 29.5 secs av.it.: 11.8
|
|
thresh= 1.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-13
|
|
|
|
iter # 6 total cpu time : 29.7 secs av.it.: 12.8
|
|
thresh= 3.195E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.279E-15
|
|
|
|
iter # 7 total cpu time : 29.9 secs av.it.: 12.8
|
|
thresh= 7.924E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.290E-16
|
|
|
|
iter # 8 total cpu time : 30.0 secs av.it.: 11.8
|
|
thresh= 3.048E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-16
|
|
|
|
iter # 9 total cpu time : 30.2 secs av.it.: 12.2
|
|
thresh= 1.681E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.209E-18
|
|
|
|
iter # 10 total cpu time : 30.4 secs av.it.: 12.8
|
|
thresh= 2.865E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.511E-19
|
|
|
|
iter # 11 total cpu time : 30.5 secs av.it.: 12.0
|
|
thresh= 8.667E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-20
|
|
|
|
iq = 2 iwann = 6 rPi_q = 0.02427824 -0.00000000 uPi_q = 0.06483440 -0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 30.7 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 30.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 31.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 31.2 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 31.4 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 31.6 secs av.it.: 12.8
|
|
thresh= 3.203E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.276E-15
|
|
|
|
iter # 7 total cpu time : 31.8 secs av.it.: 12.8
|
|
thresh= 7.922E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.656E-16
|
|
|
|
iter # 8 total cpu time : 31.9 secs av.it.: 11.8
|
|
thresh= 2.767E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-16
|
|
|
|
iter # 9 total cpu time : 32.1 secs av.it.: 12.2
|
|
thresh= 1.787E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.512E-18
|
|
|
|
iter # 10 total cpu time : 32.3 secs av.it.: 12.8
|
|
thresh= 2.918E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-19
|
|
|
|
iter # 11 total cpu time : 32.5 secs av.it.: 11.9
|
|
thresh= 8.710E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.242E-20
|
|
|
|
iq = 2 iwann = 7 rPi_q = 0.02426588 -0.00000000 uPi_q = 0.06482449 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 32.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 32.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 33.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 33.1 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 33.3 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 33.5 secs av.it.: 12.8
|
|
thresh= 3.203E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.277E-15
|
|
|
|
iter # 7 total cpu time : 33.7 secs av.it.: 12.8
|
|
thresh= 7.923E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.682E-16
|
|
|
|
iter # 8 total cpu time : 33.8 secs av.it.: 11.8
|
|
thresh= 2.772E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.188E-16
|
|
|
|
iter # 9 total cpu time : 34.0 secs av.it.: 12.2
|
|
thresh= 1.786E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.508E-18
|
|
|
|
iter # 10 total cpu time : 34.2 secs av.it.: 12.8
|
|
thresh= 2.917E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-19
|
|
|
|
iter # 11 total cpu time : 34.4 secs av.it.: 11.9
|
|
thresh= 8.710E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.238E-20
|
|
|
|
iq = 2 iwann = 8 rPi_q = 0.02426588 -0.00000000 uPi_q = 0.06482449 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 34.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 34.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 34.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.348E-12
|
|
|
|
iter # 4 total cpu time : 35.1 secs av.it.: 11.8
|
|
thresh= 3.057E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.616E-13
|
|
|
|
iter # 5 total cpu time : 35.2 secs av.it.: 12.8
|
|
thresh= 6.013E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.089E-13
|
|
|
|
iter # 6 total cpu time : 35.4 secs av.it.: 11.9
|
|
thresh= 7.134E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.708E-14
|
|
|
|
iter # 7 total cpu time : 35.6 secs av.it.: 12.0
|
|
thresh= 2.389E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-15
|
|
|
|
iter # 8 total cpu time : 35.8 secs av.it.: 12.0
|
|
thresh= 5.624E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.521E-17
|
|
|
|
iter # 9 total cpu time : 35.9 secs av.it.: 12.5
|
|
thresh= 5.021E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.374E-18
|
|
|
|
iter # 10 total cpu time : 36.1 secs av.it.: 12.8
|
|
thresh= 1.837E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-20
|
|
|
|
iq = 2 iwann = 9 rPi_q = 0.01020466 -0.00000000 uPi_q = 0.03117163 -0.00000000 SH_q = 0.01954975 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 36.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 36.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 36.6 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.366E-12
|
|
|
|
iter # 4 total cpu time : 36.8 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.636E-13
|
|
|
|
iter # 5 total cpu time : 37.0 secs av.it.: 12.5
|
|
thresh= 6.030E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.139E-13
|
|
|
|
iter # 6 total cpu time : 37.2 secs av.it.: 11.9
|
|
thresh= 7.169E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-14
|
|
|
|
iter # 7 total cpu time : 37.3 secs av.it.: 12.0
|
|
thresh= 2.403E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-15
|
|
|
|
iter # 8 total cpu time : 37.5 secs av.it.: 12.0
|
|
thresh= 5.626E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-17
|
|
|
|
iter # 9 total cpu time : 37.7 secs av.it.: 12.5
|
|
thresh= 5.102E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.506E-18
|
|
|
|
iter # 10 total cpu time : 37.8 secs av.it.: 12.8
|
|
thresh= 1.872E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-20
|
|
|
|
iq = 2 iwann = 10 rPi_q = 0.01017550 -0.00000000 uPi_q = 0.03114714 -0.00000000 SH_q = 0.01954974 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 38.0 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 38.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 38.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.347E-12
|
|
|
|
iter # 4 total cpu time : 38.5 secs av.it.: 11.8
|
|
thresh= 3.057E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.611E-13
|
|
|
|
iter # 5 total cpu time : 38.7 secs av.it.: 12.8
|
|
thresh= 6.010E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.075E-13
|
|
|
|
iter # 6 total cpu time : 38.9 secs av.it.: 11.9
|
|
thresh= 7.124E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.722E-14
|
|
|
|
iter # 7 total cpu time : 39.1 secs av.it.: 12.0
|
|
thresh= 2.392E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.163E-15
|
|
|
|
iter # 8 total cpu time : 39.2 secs av.it.: 12.0
|
|
thresh= 5.624E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.521E-17
|
|
|
|
iter # 9 total cpu time : 39.4 secs av.it.: 12.5
|
|
thresh= 5.021E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.374E-18
|
|
|
|
iter # 10 total cpu time : 39.6 secs av.it.: 12.8
|
|
thresh= 1.837E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-20
|
|
|
|
iq = 2 iwann = 11 rPi_q = 0.01020467 -0.00000000 uPi_q = 0.03117164 -0.00000000 SH_q = 0.01954976 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 39.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 39.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 40.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.366E-12
|
|
|
|
iter # 4 total cpu time : 40.3 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.648E-13
|
|
|
|
iter # 5 total cpu time : 40.5 secs av.it.: 12.6
|
|
thresh= 6.039E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.173E-13
|
|
|
|
iter # 6 total cpu time : 40.6 secs av.it.: 11.9
|
|
thresh= 7.193E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.739E-14
|
|
|
|
iter # 7 total cpu time : 40.8 secs av.it.: 12.0
|
|
thresh= 2.396E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-15
|
|
|
|
iter # 8 total cpu time : 41.0 secs av.it.: 12.0
|
|
thresh= 5.626E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-17
|
|
|
|
iter # 9 total cpu time : 41.2 secs av.it.: 12.5
|
|
thresh= 5.102E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.506E-18
|
|
|
|
iter # 10 total cpu time : 41.3 secs av.it.: 12.8
|
|
thresh= 1.872E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-20
|
|
|
|
iq = 2 iwann = 12 rPi_q = 0.01017550 -0.00000000 uPi_q = 0.03114713 -0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 41.5 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 41.7 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 41.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 42.0 secs av.it.: 11.6
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.492E-12
|
|
|
|
iter # 5 total cpu time : 42.2 secs av.it.: 12.0
|
|
thresh= 1.579E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-13
|
|
|
|
iter # 6 total cpu time : 42.4 secs av.it.: 12.8
|
|
thresh= 5.123E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.002E-15
|
|
|
|
iter # 7 total cpu time : 42.6 secs av.it.: 12.9
|
|
thresh= 7.073E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-16
|
|
|
|
iter # 8 total cpu time : 42.7 secs av.it.: 12.4
|
|
thresh= 2.202E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-16
|
|
|
|
iter # 9 total cpu time : 42.9 secs av.it.: 12.2
|
|
thresh= 1.338E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.227E-17
|
|
|
|
iter # 10 total cpu time : 43.1 secs av.it.: 12.2
|
|
thresh= 5.680E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.800E-18
|
|
|
|
iter # 11 total cpu time : 43.3 secs av.it.: 12.1
|
|
thresh= 2.608E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.561E-19
|
|
|
|
iq = 2 iwann = 13 rPi_q = 0.00001305 -0.00000000 uPi_q = 0.00569482 -0.00000000 SH_q = 0.00612170 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 43.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 43.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 43.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 44.0 secs av.it.: 11.6
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.492E-12
|
|
|
|
iter # 5 total cpu time : 44.1 secs av.it.: 12.0
|
|
thresh= 1.579E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-13
|
|
|
|
iter # 6 total cpu time : 44.3 secs av.it.: 12.8
|
|
thresh= 5.123E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.002E-15
|
|
|
|
iter # 7 total cpu time : 44.5 secs av.it.: 12.9
|
|
thresh= 7.073E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.848E-16
|
|
|
|
iter # 8 total cpu time : 44.7 secs av.it.: 12.5
|
|
thresh= 2.202E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-16
|
|
|
|
iter # 9 total cpu time : 44.8 secs av.it.: 12.4
|
|
thresh= 1.338E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.228E-17
|
|
|
|
iter # 10 total cpu time : 45.0 secs av.it.: 12.1
|
|
thresh= 5.682E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.799E-18
|
|
|
|
iter # 11 total cpu time : 45.2 secs av.it.: 12.0
|
|
thresh= 2.607E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.561E-19
|
|
|
|
iq = 2 iwann = 14 rPi_q = 0.00001305 -0.00000000 uPi_q = 0.00569481 -0.00000000 SH_q = 0.00612169 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 45.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 45.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 45.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-12
|
|
|
|
iter # 4 total cpu time : 45.9 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.658E-13
|
|
|
|
iter # 5 total cpu time : 46.1 secs av.it.: 12.6
|
|
thresh= 6.048E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.187E-13
|
|
|
|
iter # 6 total cpu time : 46.2 secs av.it.: 11.9
|
|
thresh= 7.202E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.784E-14
|
|
|
|
iter # 7 total cpu time : 46.4 secs av.it.: 12.0
|
|
thresh= 2.405E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.179E-15
|
|
|
|
iter # 8 total cpu time : 46.6 secs av.it.: 12.1
|
|
thresh= 5.638E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-17
|
|
|
|
iter # 9 total cpu time : 46.7 secs av.it.: 12.5
|
|
thresh= 5.088E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.497E-18
|
|
|
|
iter # 10 total cpu time : 46.9 secs av.it.: 12.6
|
|
thresh= 1.870E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.633E-20
|
|
|
|
iq = 2 iwann = 15 rPi_q = 0.01017791 -0.00000000 uPi_q = 0.03114998 -0.00000000 SH_q = 0.01954975 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 47.1 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 47.3 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 47.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-12
|
|
|
|
iter # 4 total cpu time : 47.6 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.660E-13
|
|
|
|
iter # 5 total cpu time : 47.8 secs av.it.: 12.6
|
|
thresh= 6.050E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.195E-13
|
|
|
|
iter # 6 total cpu time : 48.0 secs av.it.: 11.9
|
|
thresh= 7.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.776E-14
|
|
|
|
iter # 7 total cpu time : 48.1 secs av.it.: 12.0
|
|
thresh= 2.403E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.179E-15
|
|
|
|
iter # 8 total cpu time : 48.3 secs av.it.: 12.1
|
|
thresh= 5.638E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-17
|
|
|
|
iter # 9 total cpu time : 48.5 secs av.it.: 12.5
|
|
thresh= 5.088E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.497E-18
|
|
|
|
iter # 10 total cpu time : 48.7 secs av.it.: 12.6
|
|
thresh= 1.870E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.634E-20
|
|
|
|
iq = 2 iwann = 16 rPi_q = 0.01017791 -0.00000000 uPi_q = 0.03114998 -0.00000000 SH_q = 0.01954975 -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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
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:
|
|
/home/colonna_n/CODES/KCW_SOC/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 > 3.29 MB
|
|
|
|
Estimated total dynamical RAM > 13.16 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 49.4 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 49.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 49.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 50.0 secs av.it.: 11.2
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 50.1 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 50.3 secs av.it.: 12.8
|
|
thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.300E-15
|
|
|
|
iter # 7 total cpu time : 50.5 secs av.it.: 12.6
|
|
thresh= 7.937E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.232E-16
|
|
|
|
iter # 8 total cpu time : 50.6 secs av.it.: 11.8
|
|
thresh= 2.869E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.089E-16
|
|
|
|
iter # 9 total cpu time : 50.8 secs av.it.: 12.2
|
|
thresh= 1.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.450E-18
|
|
|
|
iter # 10 total cpu time : 51.0 secs av.it.: 12.8
|
|
thresh= 2.907E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.616E-19
|
|
|
|
iter # 11 total cpu time : 51.2 secs av.it.: 11.9
|
|
thresh= 8.727E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-20
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.02426740 0.00000000 uPi_q = 0.06482607 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 51.4 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 51.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 51.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 51.9 secs av.it.: 11.4
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 52.0 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 52.2 secs av.it.: 12.8
|
|
thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.395E-15
|
|
|
|
iter # 7 total cpu time : 52.4 secs av.it.: 12.8
|
|
thresh= 7.997E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.676E-15
|
|
|
|
iter # 8 total cpu time : 52.5 secs av.it.: 11.5
|
|
thresh= 4.094E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-16
|
|
|
|
iter # 9 total cpu time : 52.7 secs av.it.: 12.4
|
|
thresh= 1.413E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.725E-18
|
|
|
|
iter # 10 total cpu time : 52.9 secs av.it.: 12.8
|
|
thresh= 2.779E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.510E-19
|
|
|
|
iter # 11 total cpu time : 53.1 secs av.it.: 12.0
|
|
thresh= 8.666E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-20
|
|
|
|
iq = 3 iwann = 2 rPi_q = 0.02426741 0.00000000 uPi_q = 0.06482607 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 53.2 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 53.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 53.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 53.8 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 53.9 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 54.1 secs av.it.: 12.8
|
|
thresh= 3.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.262E-15
|
|
|
|
iter # 7 total cpu time : 54.3 secs av.it.: 12.6
|
|
thresh= 7.913E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.764E-16
|
|
|
|
iter # 8 total cpu time : 54.4 secs av.it.: 11.9
|
|
thresh= 2.183E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.214E-16
|
|
|
|
iter # 9 total cpu time : 54.6 secs av.it.: 11.9
|
|
thresh= 2.053E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.358E-18
|
|
|
|
iter # 10 total cpu time : 54.8 secs av.it.: 12.8
|
|
thresh= 3.059E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.656E-19
|
|
|
|
iter # 11 total cpu time : 55.0 secs av.it.: 11.9
|
|
thresh= 8.750E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.847E-20
|
|
|
|
iq = 3 iwann = 3 rPi_q = 0.02426791 0.00000000 uPi_q = 0.06482688 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 55.1 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 55.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 55.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 55.7 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 55.8 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 56.0 secs av.it.: 12.8
|
|
thresh= 3.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.340E-15
|
|
|
|
iter # 7 total cpu time : 56.2 secs av.it.: 12.8
|
|
thresh= 7.962E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.197E-15
|
|
|
|
iter # 8 total cpu time : 56.3 secs av.it.: 11.8
|
|
thresh= 3.460E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.456E-16
|
|
|
|
iter # 9 total cpu time : 56.5 secs av.it.: 12.2
|
|
thresh= 1.567E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.033E-18
|
|
|
|
iter # 10 total cpu time : 56.7 secs av.it.: 12.8
|
|
thresh= 2.834E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.573E-19
|
|
|
|
iter # 11 total cpu time : 56.9 secs av.it.: 11.9
|
|
thresh= 8.702E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.680E-20
|
|
|
|
iq = 3 iwann = 4 rPi_q = 0.02426791 0.00000000 uPi_q = 0.06482688 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 57.1 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 57.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 57.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 57.6 secs av.it.: 11.4
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 57.7 secs av.it.: 11.8
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 57.9 secs av.it.: 12.8
|
|
thresh= 3.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.292E-15
|
|
|
|
iter # 7 total cpu time : 58.1 secs av.it.: 12.8
|
|
thresh= 7.932E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.409E-16
|
|
|
|
iter # 8 total cpu time : 58.3 secs av.it.: 11.8
|
|
thresh= 2.722E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.296E-16
|
|
|
|
iter # 9 total cpu time : 58.4 secs av.it.: 12.2
|
|
thresh= 1.815E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.603E-18
|
|
|
|
iter # 10 total cpu time : 58.6 secs av.it.: 12.8
|
|
thresh= 2.933E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.634E-19
|
|
|
|
iter # 11 total cpu time : 58.8 secs av.it.: 11.9
|
|
thresh= 8.737E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-20
|
|
|
|
iq = 3 iwann = 5 rPi_q = 0.02427751 -0.00000000 uPi_q = 0.06483539 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 59.0 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 59.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 59.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 59.5 secs av.it.: 11.4
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 59.6 secs av.it.: 11.8
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 59.8 secs av.it.: 12.8
|
|
thresh= 3.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.244E-15
|
|
|
|
iter # 7 total cpu time : 60.0 secs av.it.: 12.6
|
|
thresh= 7.902E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.978E-16
|
|
|
|
iter # 8 total cpu time : 60.2 secs av.it.: 12.0
|
|
thresh= 1.726E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.076E-16
|
|
|
|
iter # 9 total cpu time : 60.3 secs av.it.: 11.9
|
|
thresh= 2.253E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-17
|
|
|
|
iter # 10 total cpu time : 60.5 secs av.it.: 12.8
|
|
thresh= 3.259E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.557E-19
|
|
|
|
iter # 11 total cpu time : 60.7 secs av.it.: 11.9
|
|
thresh= 8.693E-12 alpha_mix = 0.700 |ddv_scf|^2 = 4.221E-20
|
|
|
|
iq = 3 iwann = 6 rPi_q = 0.02427751 -0.00000000 uPi_q = 0.06483539 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 60.9 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 61.1 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 61.2 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 61.4 secs av.it.: 12.0
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 61.6 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-13
|
|
|
|
iter # 6 total cpu time : 61.8 secs av.it.: 12.6
|
|
thresh= 8.069E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.371E-14
|
|
|
|
iter # 7 total cpu time : 61.9 secs av.it.: 12.6
|
|
thresh= 1.171E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-15
|
|
|
|
iter # 8 total cpu time : 62.1 secs av.it.: 12.6
|
|
thresh= 3.740E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-17
|
|
|
|
iter # 9 total cpu time : 62.3 secs av.it.: 12.1
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-18
|
|
|
|
iter # 10 total cpu time : 62.5 secs av.it.: 12.8
|
|
thresh= 1.655E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-19
|
|
|
|
iq = 3 iwann = 7 rPi_q = 0.00998860 0.00000000 uPi_q = 0.05952906 0.00000000 SH_q = 0.03746746 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 62.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 62.8 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 63.0 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 63.2 secs av.it.: 12.0
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 63.4 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-13
|
|
|
|
iter # 6 total cpu time : 63.5 secs av.it.: 12.6
|
|
thresh= 8.069E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.371E-14
|
|
|
|
iter # 7 total cpu time : 63.7 secs av.it.: 12.4
|
|
thresh= 1.171E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-15
|
|
|
|
iter # 8 total cpu time : 63.9 secs av.it.: 12.6
|
|
thresh= 3.740E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-17
|
|
|
|
iter # 9 total cpu time : 64.1 secs av.it.: 11.9
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-18
|
|
|
|
iter # 10 total cpu time : 64.2 secs av.it.: 12.8
|
|
thresh= 1.655E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.133E-19
|
|
|
|
iq = 3 iwann = 8 rPi_q = 0.00998860 0.00000000 uPi_q = 0.05952906 0.00000000 SH_q = 0.03746746 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 64.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 64.6 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 64.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 64.9 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.483E-12
|
|
|
|
iter # 5 total cpu time : 65.1 secs av.it.: 11.9
|
|
thresh= 1.576E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.608E-13
|
|
|
|
iter # 6 total cpu time : 65.3 secs av.it.: 12.8
|
|
thresh= 5.107E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.987E-15
|
|
|
|
iter # 7 total cpu time : 65.4 secs av.it.: 12.9
|
|
thresh= 7.062E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.836E-16
|
|
|
|
iter # 8 total cpu time : 65.6 secs av.it.: 12.5
|
|
thresh= 2.199E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-16
|
|
|
|
iter # 9 total cpu time : 65.8 secs av.it.: 12.4
|
|
thresh= 1.339E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-17
|
|
|
|
iter # 10 total cpu time : 66.0 secs av.it.: 12.2
|
|
thresh= 5.670E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.778E-18
|
|
|
|
iter # 11 total cpu time : 66.1 secs av.it.: 12.0
|
|
thresh= 2.603E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-19
|
|
|
|
iq = 3 iwann = 9 rPi_q = 0.00002697 0.00000000 uPi_q = 0.00570605 0.00000000 SH_q = 0.00612170 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 66.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 66.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 66.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.370E-12
|
|
|
|
iter # 4 total cpu time : 66.8 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.641E-13
|
|
|
|
iter # 5 total cpu time : 67.0 secs av.it.: 12.8
|
|
thresh= 6.034E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.146E-13
|
|
|
|
iter # 6 total cpu time : 67.2 secs av.it.: 11.9
|
|
thresh= 7.173E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.810E-14
|
|
|
|
iter # 7 total cpu time : 67.3 secs av.it.: 12.0
|
|
thresh= 2.410E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.173E-15
|
|
|
|
iter # 8 total cpu time : 67.5 secs av.it.: 12.1
|
|
thresh= 5.633E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.585E-17
|
|
|
|
iter # 9 total cpu time : 67.7 secs av.it.: 12.5
|
|
thresh= 5.084E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.469E-18
|
|
|
|
iter # 10 total cpu time : 67.9 secs av.it.: 12.6
|
|
thresh= 1.862E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.583E-20
|
|
|
|
iq = 3 iwann = 10 rPi_q = 0.01017487 0.00000000 uPi_q = 0.03114724 0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 68.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 68.2 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 68.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 68.6 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.483E-12
|
|
|
|
iter # 5 total cpu time : 68.7 secs av.it.: 11.9
|
|
thresh= 1.576E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.608E-13
|
|
|
|
iter # 6 total cpu time : 68.9 secs av.it.: 12.8
|
|
thresh= 5.107E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.987E-15
|
|
|
|
iter # 7 total cpu time : 69.1 secs av.it.: 12.9
|
|
thresh= 7.062E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-16
|
|
|
|
iter # 8 total cpu time : 69.3 secs av.it.: 12.6
|
|
thresh= 2.200E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.796E-16
|
|
|
|
iter # 9 total cpu time : 69.4 secs av.it.: 12.2
|
|
thresh= 1.340E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.212E-17
|
|
|
|
iter # 10 total cpu time : 69.6 secs av.it.: 12.1
|
|
thresh= 5.668E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.781E-18
|
|
|
|
iter # 11 total cpu time : 69.8 secs av.it.: 12.1
|
|
thresh= 2.604E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.529E-19
|
|
|
|
iq = 3 iwann = 11 rPi_q = 0.00002697 0.00000000 uPi_q = 0.00570606 0.00000000 SH_q = 0.00612170 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 70.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 70.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 70.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.370E-12
|
|
|
|
iter # 4 total cpu time : 70.5 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.644E-13
|
|
|
|
iter # 5 total cpu time : 70.7 secs av.it.: 12.8
|
|
thresh= 6.036E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.152E-13
|
|
|
|
iter # 6 total cpu time : 70.9 secs av.it.: 11.9
|
|
thresh= 7.178E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.804E-14
|
|
|
|
iter # 7 total cpu time : 71.1 secs av.it.: 12.0
|
|
thresh= 2.409E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.173E-15
|
|
|
|
iter # 8 total cpu time : 71.2 secs av.it.: 12.1
|
|
thresh= 5.633E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.585E-17
|
|
|
|
iter # 9 total cpu time : 71.4 secs av.it.: 12.5
|
|
thresh= 5.084E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.469E-18
|
|
|
|
iter # 10 total cpu time : 71.6 secs av.it.: 12.6
|
|
thresh= 1.862E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.583E-20
|
|
|
|
iq = 3 iwann = 12 rPi_q = 0.01017486 0.00000000 uPi_q = 0.03114724 0.00000000 SH_q = 0.01954973 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 71.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 72.0 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 72.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.360E-12
|
|
|
|
iter # 4 total cpu time : 72.3 secs av.it.: 11.8
|
|
thresh= 3.059E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.630E-13
|
|
|
|
iter # 5 total cpu time : 72.5 secs av.it.: 12.8
|
|
thresh= 6.025E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.119E-13
|
|
|
|
iter # 6 total cpu time : 72.7 secs av.it.: 11.9
|
|
thresh= 7.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.765E-14
|
|
|
|
iter # 7 total cpu time : 72.8 secs av.it.: 12.1
|
|
thresh= 2.401E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15
|
|
|
|
iter # 8 total cpu time : 73.0 secs av.it.: 12.1
|
|
thresh= 5.629E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-17
|
|
|
|
iter # 9 total cpu time : 73.2 secs av.it.: 12.5
|
|
thresh= 5.054E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.424E-18
|
|
|
|
iter # 10 total cpu time : 73.4 secs av.it.: 12.8
|
|
thresh= 1.850E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-20
|
|
|
|
iq = 3 iwann = 13 rPi_q = 0.01018796 -0.00000000 uPi_q = 0.03115788 -0.00000000 SH_q = 0.01954973 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 73.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 73.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 73.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.360E-12
|
|
|
|
iter # 4 total cpu time : 74.1 secs av.it.: 11.8
|
|
thresh= 3.059E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-13
|
|
|
|
iter # 5 total cpu time : 74.2 secs av.it.: 12.8
|
|
thresh= 6.029E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.133E-13
|
|
|
|
iter # 6 total cpu time : 74.4 secs av.it.: 11.9
|
|
thresh= 7.165E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-14
|
|
|
|
iter # 7 total cpu time : 74.6 secs av.it.: 12.1
|
|
thresh= 2.398E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15
|
|
|
|
iter # 8 total cpu time : 74.8 secs av.it.: 12.0
|
|
thresh= 5.629E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-17
|
|
|
|
iter # 9 total cpu time : 74.9 secs av.it.: 12.5
|
|
thresh= 5.054E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.424E-18
|
|
|
|
iter # 10 total cpu time : 75.1 secs av.it.: 12.8
|
|
thresh= 1.850E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-20
|
|
|
|
iq = 3 iwann = 14 rPi_q = 0.01018796 -0.00000000 uPi_q = 0.03115787 -0.00000000 SH_q = 0.01954973 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 75.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 75.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 75.6 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.368E-12
|
|
|
|
iter # 4 total cpu time : 75.8 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.646E-13
|
|
|
|
iter # 5 total cpu time : 76.0 secs av.it.: 12.5
|
|
thresh= 6.039E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-13
|
|
|
|
iter # 6 total cpu time : 76.1 secs av.it.: 11.9
|
|
thresh= 7.185E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.776E-14
|
|
|
|
iter # 7 total cpu time : 76.3 secs av.it.: 12.0
|
|
thresh= 2.403E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.171E-15
|
|
|
|
iter # 8 total cpu time : 76.5 secs av.it.: 12.1
|
|
thresh= 5.631E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-17
|
|
|
|
iter # 9 total cpu time : 76.7 secs av.it.: 12.5
|
|
thresh= 5.079E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-18
|
|
|
|
iter # 10 total cpu time : 76.8 secs av.it.: 12.6
|
|
thresh= 1.863E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-20
|
|
|
|
iq = 3 iwann = 15 rPi_q = 0.01017690 -0.00000000 uPi_q = 0.03114895 -0.00000000 SH_q = 0.01954975 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 77.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 77.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 77.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.368E-12
|
|
|
|
iter # 4 total cpu time : 77.5 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-13
|
|
|
|
iter # 5 total cpu time : 77.7 secs av.it.: 12.6
|
|
thresh= 6.041E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.171E-13
|
|
|
|
iter # 6 total cpu time : 77.9 secs av.it.: 11.9
|
|
thresh= 7.191E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.768E-14
|
|
|
|
iter # 7 total cpu time : 78.0 secs av.it.: 12.0
|
|
thresh= 2.402E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.171E-15
|
|
|
|
iter # 8 total cpu time : 78.2 secs av.it.: 12.1
|
|
thresh= 5.631E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-17
|
|
|
|
iter # 9 total cpu time : 78.4 secs av.it.: 12.5
|
|
thresh= 5.079E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-18
|
|
|
|
iter # 10 total cpu time : 78.6 secs av.it.: 12.6
|
|
thresh= 1.863E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-20
|
|
|
|
iq = 3 iwann = 16 rPi_q = 0.01017690 -0.00000000 uPi_q = 0.03114896 -0.00000000 SH_q = 0.01954976 -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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 30 821 821 216
|
|
Max 74 74 31 823 823 218
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
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:
|
|
/home/colonna_n/CODES/KCW_SOC/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 > 3.31 MB
|
|
|
|
Estimated total dynamical RAM > 13.23 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 79.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 79.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 79.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 79.8 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 80.0 secs av.it.: 11.6
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.300E-12
|
|
|
|
iter # 6 total cpu time : 80.2 secs av.it.: 11.9
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-13
|
|
|
|
iter # 7 total cpu time : 80.4 secs av.it.: 12.8
|
|
thresh= 5.655E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-14
|
|
|
|
iter # 8 total cpu time : 80.6 secs av.it.: 12.8
|
|
thresh= 1.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.268E-15
|
|
|
|
iter # 9 total cpu time : 80.7 secs av.it.: 13.1
|
|
thresh= 5.717E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-15
|
|
|
|
iter # 10 total cpu time : 80.9 secs av.it.: 11.9
|
|
thresh= 4.798E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-16
|
|
|
|
iter # 11 total cpu time : 81.1 secs av.it.: 12.5
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.467E-17
|
|
|
|
iter # 12 total cpu time : 81.3 secs av.it.: 12.2
|
|
thresh= 6.684E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.138E-18
|
|
|
|
iter # 13 total cpu time : 81.5 secs av.it.: 12.6
|
|
thresh= 2.034E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.261E-18
|
|
|
|
iter # 14 total cpu time : 81.7 secs av.it.: 12.4
|
|
thresh= 1.503E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.822E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.01376423 0.00000000 uPi_q = 0.05092924 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 81.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 82.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 82.4 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 82.5 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 82.7 secs av.it.: 11.6
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.300E-12
|
|
|
|
iter # 6 total cpu time : 83.0 secs av.it.: 11.9
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-13
|
|
|
|
iter # 7 total cpu time : 83.1 secs av.it.: 12.9
|
|
thresh= 5.655E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-14
|
|
|
|
iter # 8 total cpu time : 83.3 secs av.it.: 12.8
|
|
thresh= 1.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.268E-15
|
|
|
|
iter # 9 total cpu time : 83.5 secs av.it.: 13.1
|
|
thresh= 5.717E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-15
|
|
|
|
iter # 10 total cpu time : 83.7 secs av.it.: 11.9
|
|
thresh= 4.798E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-16
|
|
|
|
iter # 11 total cpu time : 83.9 secs av.it.: 12.5
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.463E-17
|
|
|
|
iter # 12 total cpu time : 84.1 secs av.it.: 12.2
|
|
thresh= 6.681E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.127E-18
|
|
|
|
iter # 13 total cpu time : 84.2 secs av.it.: 12.6
|
|
thresh= 2.032E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.239E-18
|
|
|
|
iter # 14 total cpu time : 84.4 secs av.it.: 12.4
|
|
thresh= 1.496E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.804E-19
|
|
|
|
iq = 4 iwann = 2 rPi_q = 0.01376424 0.00000000 uPi_q = 0.05092924 0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 84.6 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 84.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 85.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 85.2 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 85.3 secs av.it.: 11.8
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-12
|
|
|
|
iter # 6 total cpu time : 85.5 secs av.it.: 12.0
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.204E-13
|
|
|
|
iter # 7 total cpu time : 85.7 secs av.it.: 12.9
|
|
thresh= 5.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
|
|
|
|
iter # 8 total cpu time : 85.9 secs av.it.: 12.8
|
|
thresh= 1.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.241E-15
|
|
|
|
iter # 9 total cpu time : 86.1 secs av.it.: 13.1
|
|
thresh= 5.693E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-15
|
|
|
|
iter # 10 total cpu time : 86.3 secs av.it.: 11.9
|
|
thresh= 4.777E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-16
|
|
|
|
iter # 11 total cpu time : 86.4 secs av.it.: 12.6
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.510E-17
|
|
|
|
iter # 12 total cpu time : 86.6 secs av.it.: 12.4
|
|
thresh= 6.715E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.301E-18
|
|
|
|
iter # 13 total cpu time : 86.8 secs av.it.: 12.9
|
|
thresh= 2.074E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-18
|
|
|
|
iter # 14 total cpu time : 87.0 secs av.it.: 12.4
|
|
thresh= 1.605E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.963E-19
|
|
|
|
iq = 4 iwann = 3 rPi_q = 0.01376541 0.00000000 uPi_q = 0.05092969 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 87.2 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 87.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 87.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 87.7 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 87.9 secs av.it.: 11.8
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-12
|
|
|
|
iter # 6 total cpu time : 88.0 secs av.it.: 12.0
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.204E-13
|
|
|
|
iter # 7 total cpu time : 88.2 secs av.it.: 12.9
|
|
thresh= 5.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
|
|
|
|
iter # 8 total cpu time : 88.4 secs av.it.: 12.8
|
|
thresh= 1.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.241E-15
|
|
|
|
iter # 9 total cpu time : 88.6 secs av.it.: 13.1
|
|
thresh= 5.693E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-15
|
|
|
|
iter # 10 total cpu time : 88.8 secs av.it.: 11.9
|
|
thresh= 4.777E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-16
|
|
|
|
iter # 11 total cpu time : 89.0 secs av.it.: 12.6
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.517E-17
|
|
|
|
iter # 12 total cpu time : 89.2 secs av.it.: 12.4
|
|
thresh= 6.721E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.321E-18
|
|
|
|
iter # 13 total cpu time : 89.3 secs av.it.: 12.8
|
|
thresh= 2.079E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-18
|
|
|
|
iter # 14 total cpu time : 89.5 secs av.it.: 12.4
|
|
thresh= 1.615E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-19
|
|
|
|
iq = 4 iwann = 4 rPi_q = 0.01376544 0.00000000 uPi_q = 0.05092969 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 89.7 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 89.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 90.1 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 90.3 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 90.4 secs av.it.: 11.9
|
|
thresh= 3.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-12
|
|
|
|
iter # 6 total cpu time : 90.6 secs av.it.: 12.0
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-13
|
|
|
|
iter # 7 total cpu time : 90.8 secs av.it.: 12.8
|
|
thresh= 5.674E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-14
|
|
|
|
iter # 8 total cpu time : 91.0 secs av.it.: 12.8
|
|
thresh= 1.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-15
|
|
|
|
iter # 9 total cpu time : 91.2 secs av.it.: 13.1
|
|
thresh= 5.719E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.310E-15
|
|
|
|
iter # 10 total cpu time : 91.4 secs av.it.: 11.9
|
|
thresh= 4.806E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-16
|
|
|
|
iter # 11 total cpu time : 91.6 secs av.it.: 12.5
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.463E-17
|
|
|
|
iter # 12 total cpu time : 91.8 secs av.it.: 12.2
|
|
thresh= 6.681E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.102E-18
|
|
|
|
iter # 13 total cpu time : 92.0 secs av.it.: 12.8
|
|
thresh= 2.025E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.196E-18
|
|
|
|
iter # 14 total cpu time : 92.1 secs av.it.: 12.4
|
|
thresh= 1.482E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.757E-19
|
|
|
|
iq = 4 iwann = 5 rPi_q = 0.01377571 0.00000000 uPi_q = 0.05093886 0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 92.3 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 92.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 92.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 92.9 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 93.1 secs av.it.: 11.9
|
|
thresh= 3.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-12
|
|
|
|
iter # 6 total cpu time : 93.3 secs av.it.: 12.0
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-13
|
|
|
|
iter # 7 total cpu time : 93.5 secs av.it.: 12.9
|
|
thresh= 5.674E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-14
|
|
|
|
iter # 8 total cpu time : 93.6 secs av.it.: 12.8
|
|
thresh= 1.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-15
|
|
|
|
iter # 9 total cpu time : 93.8 secs av.it.: 13.1
|
|
thresh= 5.719E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.310E-15
|
|
|
|
iter # 10 total cpu time : 94.0 secs av.it.: 11.9
|
|
thresh= 4.806E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-16
|
|
|
|
iter # 11 total cpu time : 94.2 secs av.it.: 12.5
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.474E-17
|
|
|
|
iter # 12 total cpu time : 94.4 secs av.it.: 12.2
|
|
thresh= 6.689E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.136E-18
|
|
|
|
iter # 13 total cpu time : 94.5 secs av.it.: 12.6
|
|
thresh= 2.034E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.261E-18
|
|
|
|
iter # 14 total cpu time : 94.7 secs av.it.: 12.4
|
|
thresh= 1.504E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-19
|
|
|
|
iq = 4 iwann = 6 rPi_q = 0.01377571 0.00000000 uPi_q = 0.05093886 0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 94.9 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 95.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 95.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 95.4 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 95.6 secs av.it.: 11.8
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.300E-12
|
|
|
|
iter # 6 total cpu time : 95.8 secs av.it.: 11.9
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-13
|
|
|
|
iter # 7 total cpu time : 96.0 secs av.it.: 12.9
|
|
thresh= 5.653E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
|
|
|
|
iter # 8 total cpu time : 96.2 secs av.it.: 12.8
|
|
thresh= 1.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-15
|
|
|
|
iter # 9 total cpu time : 96.4 secs av.it.: 13.1
|
|
thresh= 5.697E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-15
|
|
|
|
iter # 10 total cpu time : 96.5 secs av.it.: 12.0
|
|
thresh= 4.786E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-16
|
|
|
|
iter # 11 total cpu time : 96.7 secs av.it.: 12.5
|
|
thresh= 1.125E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-17
|
|
|
|
iter # 12 total cpu time : 96.9 secs av.it.: 12.4
|
|
thresh= 6.838E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-18
|
|
|
|
iter # 13 total cpu time : 97.1 secs av.it.: 12.8
|
|
thresh= 2.184E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-18
|
|
|
|
iter # 14 total cpu time : 97.3 secs av.it.: 12.4
|
|
thresh= 1.780E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-19
|
|
|
|
iq = 4 iwann = 7 rPi_q = 0.01376324 0.00000000 uPi_q = 0.05092818 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 97.5 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 97.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 97.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 98.0 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 98.2 secs av.it.: 11.8
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.300E-12
|
|
|
|
iter # 6 total cpu time : 98.4 secs av.it.: 11.9
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-13
|
|
|
|
iter # 7 total cpu time : 98.5 secs av.it.: 12.9
|
|
thresh= 5.653E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
|
|
|
|
iter # 8 total cpu time : 98.7 secs av.it.: 12.8
|
|
thresh= 1.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-15
|
|
|
|
iter # 9 total cpu time : 98.9 secs av.it.: 13.1
|
|
thresh= 5.697E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-15
|
|
|
|
iter # 10 total cpu time : 99.1 secs av.it.: 12.0
|
|
thresh= 4.785E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-16
|
|
|
|
iter # 11 total cpu time : 99.3 secs av.it.: 12.5
|
|
thresh= 1.125E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.679E-17
|
|
|
|
iter # 12 total cpu time : 99.5 secs av.it.: 12.4
|
|
thresh= 6.840E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.776E-18
|
|
|
|
iter # 13 total cpu time : 99.6 secs av.it.: 12.6
|
|
thresh= 2.186E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.177E-18
|
|
|
|
iter # 14 total cpu time : 99.8 secs av.it.: 12.4
|
|
thresh= 1.782E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.994E-19
|
|
|
|
iq = 4 iwann = 8 rPi_q = 0.01376322 0.00000000 uPi_q = 0.05092818 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 100.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 100.2 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 100.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 100.6 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-12
|
|
|
|
iter # 5 total cpu time : 100.7 secs av.it.: 12.1
|
|
thresh= 1.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-13
|
|
|
|
iter # 6 total cpu time : 100.9 secs av.it.: 13.1
|
|
thresh= 6.955E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-13
|
|
|
|
iter # 7 total cpu time : 101.1 secs av.it.: 12.2
|
|
thresh= 3.723E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-14
|
|
|
|
iter # 8 total cpu time : 101.3 secs av.it.: 12.9
|
|
thresh= 1.162E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.595E-15
|
|
|
|
iter # 9 total cpu time : 101.5 secs av.it.: 12.4
|
|
thresh= 5.095E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-15
|
|
|
|
iter # 10 total cpu time : 101.7 secs av.it.: 12.1
|
|
thresh= 5.781E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.507E-17
|
|
|
|
iter # 11 total cpu time : 101.9 secs av.it.: 12.6
|
|
thresh= 5.922E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.299E-17
|
|
|
|
iter # 12 total cpu time : 102.1 secs av.it.: 12.4
|
|
thresh= 4.794E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.623E-18
|
|
|
|
iter # 13 total cpu time : 102.2 secs av.it.: 12.4
|
|
thresh= 1.903E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.711E-19
|
|
|
|
iter # 14 total cpu time : 102.4 secs av.it.: 12.4
|
|
thresh= 9.333E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-19
|
|
|
|
iq = 4 iwann = 9 rPi_q = 0.00226645 0.00000000 uPi_q = 0.01187779 0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 102.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 102.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 103.0 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 103.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-12
|
|
|
|
iter # 5 total cpu time : 103.4 secs av.it.: 12.1
|
|
thresh= 1.511E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-13
|
|
|
|
iter # 6 total cpu time : 103.6 secs av.it.: 13.1
|
|
thresh= 6.982E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 103.8 secs av.it.: 12.2
|
|
thresh= 3.733E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-14
|
|
|
|
iter # 8 total cpu time : 104.0 secs av.it.: 13.0
|
|
thresh= 1.175E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.651E-15
|
|
|
|
iter # 9 total cpu time : 104.1 secs av.it.: 12.4
|
|
thresh= 5.149E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-15
|
|
|
|
iter # 10 total cpu time : 104.3 secs av.it.: 12.1
|
|
thresh= 5.847E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.505E-17
|
|
|
|
iter # 11 total cpu time : 104.5 secs av.it.: 12.6
|
|
thresh= 5.920E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.318E-17
|
|
|
|
iter # 12 total cpu time : 104.7 secs av.it.: 12.4
|
|
thresh= 4.815E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.702E-18
|
|
|
|
iter # 13 total cpu time : 104.9 secs av.it.: 12.4
|
|
thresh= 1.924E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.172E-19
|
|
|
|
iter # 14 total cpu time : 105.0 secs av.it.: 12.5
|
|
thresh= 9.577E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.354E-19
|
|
|
|
iq = 4 iwann = 10 rPi_q = 0.00223998 -0.00000000 uPi_q = 0.01185592 -0.00000000 SH_q = 0.00951504 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 105.2 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 105.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 105.6 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 105.7 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-12
|
|
|
|
iter # 5 total cpu time : 105.9 secs av.it.: 12.1
|
|
thresh= 1.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-13
|
|
|
|
iter # 6 total cpu time : 106.1 secs av.it.: 13.1
|
|
thresh= 6.955E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-13
|
|
|
|
iter # 7 total cpu time : 106.3 secs av.it.: 12.2
|
|
thresh= 3.723E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-14
|
|
|
|
iter # 8 total cpu time : 106.5 secs av.it.: 12.9
|
|
thresh= 1.162E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-15
|
|
|
|
iter # 9 total cpu time : 106.6 secs av.it.: 12.4
|
|
thresh= 5.095E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-15
|
|
|
|
iter # 10 total cpu time : 106.8 secs av.it.: 12.1
|
|
thresh= 5.781E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.508E-17
|
|
|
|
iter # 11 total cpu time : 107.0 secs av.it.: 12.6
|
|
thresh= 5.923E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.301E-17
|
|
|
|
iter # 12 total cpu time : 107.2 secs av.it.: 12.4
|
|
thresh= 4.797E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.624E-18
|
|
|
|
iter # 13 total cpu time : 107.4 secs av.it.: 12.4
|
|
thresh= 1.904E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.707E-19
|
|
|
|
iter # 14 total cpu time : 107.5 secs av.it.: 12.4
|
|
thresh= 9.331E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-19
|
|
|
|
iq = 4 iwann = 11 rPi_q = 0.00226645 0.00000000 uPi_q = 0.01187780 0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 107.7 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 107.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 108.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 108.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-12
|
|
|
|
iter # 5 total cpu time : 108.4 secs av.it.: 12.1
|
|
thresh= 1.511E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-13
|
|
|
|
iter # 6 total cpu time : 108.6 secs av.it.: 13.1
|
|
thresh= 6.982E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 108.8 secs av.it.: 12.2
|
|
thresh= 3.733E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-14
|
|
|
|
iter # 8 total cpu time : 108.9 secs av.it.: 13.0
|
|
thresh= 1.175E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-15
|
|
|
|
iter # 9 total cpu time : 109.1 secs av.it.: 12.4
|
|
thresh= 5.150E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.420E-15
|
|
|
|
iter # 10 total cpu time : 109.3 secs av.it.: 12.1
|
|
thresh= 5.848E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-17
|
|
|
|
iter # 11 total cpu time : 109.5 secs av.it.: 12.6
|
|
thresh= 5.925E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.333E-17
|
|
|
|
iter # 12 total cpu time : 109.7 secs av.it.: 12.4
|
|
thresh= 4.830E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.707E-18
|
|
|
|
iter # 13 total cpu time : 109.8 secs av.it.: 12.4
|
|
thresh= 1.925E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.150E-19
|
|
|
|
iter # 14 total cpu time : 110.0 secs av.it.: 12.6
|
|
thresh= 9.566E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-19
|
|
|
|
iq = 4 iwann = 12 rPi_q = 0.00223998 -0.00000000 uPi_q = 0.01185592 -0.00000000 SH_q = 0.00951504 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 110.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 110.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 110.6 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 110.7 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-12
|
|
|
|
iter # 5 total cpu time : 110.9 secs av.it.: 12.1
|
|
thresh= 1.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.802E-13
|
|
|
|
iter # 6 total cpu time : 111.1 secs av.it.: 13.1
|
|
thresh= 6.929E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-13
|
|
|
|
iter # 7 total cpu time : 111.3 secs av.it.: 12.2
|
|
thresh= 3.715E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-14
|
|
|
|
iter # 8 total cpu time : 111.5 secs av.it.: 12.9
|
|
thresh= 1.170E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.637E-15
|
|
|
|
iter # 9 total cpu time : 111.6 secs av.it.: 12.4
|
|
thresh= 5.135E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-15
|
|
|
|
iter # 10 total cpu time : 111.8 secs av.it.: 12.1
|
|
thresh= 5.829E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.465E-17
|
|
|
|
iter # 11 total cpu time : 112.0 secs av.it.: 12.8
|
|
thresh= 5.886E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.246E-17
|
|
|
|
iter # 12 total cpu time : 112.2 secs av.it.: 12.4
|
|
thresh= 4.739E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.588E-18
|
|
|
|
iter # 13 total cpu time : 112.4 secs av.it.: 12.4
|
|
thresh= 1.894E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.812E-19
|
|
|
|
iter # 14 total cpu time : 112.5 secs av.it.: 12.4
|
|
thresh= 9.387E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-19
|
|
|
|
iq = 4 iwann = 13 rPi_q = 0.00225590 -0.00000000 uPi_q = 0.01186814 -0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 112.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 112.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 113.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 113.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-12
|
|
|
|
iter # 5 total cpu time : 113.4 secs av.it.: 12.1
|
|
thresh= 1.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.802E-13
|
|
|
|
iter # 6 total cpu time : 113.6 secs av.it.: 13.1
|
|
thresh= 6.929E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-13
|
|
|
|
iter # 7 total cpu time : 113.8 secs av.it.: 12.2
|
|
thresh= 3.715E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-14
|
|
|
|
iter # 8 total cpu time : 114.0 secs av.it.: 12.9
|
|
thresh= 1.170E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.636E-15
|
|
|
|
iter # 9 total cpu time : 114.2 secs av.it.: 12.4
|
|
thresh= 5.134E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-15
|
|
|
|
iter # 10 total cpu time : 114.3 secs av.it.: 12.1
|
|
thresh= 5.828E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-17
|
|
|
|
iter # 11 total cpu time : 114.5 secs av.it.: 12.6
|
|
thresh= 5.884E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.241E-17
|
|
|
|
iter # 12 total cpu time : 114.7 secs av.it.: 12.4
|
|
thresh= 4.734E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.585E-18
|
|
|
|
iter # 13 total cpu time : 114.9 secs av.it.: 12.4
|
|
thresh= 1.894E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.820E-19
|
|
|
|
iter # 14 total cpu time : 115.1 secs av.it.: 12.4
|
|
thresh= 9.392E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-19
|
|
|
|
iq = 4 iwann = 14 rPi_q = 0.00225590 -0.00000000 uPi_q = 0.01186812 -0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 115.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 115.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 115.6 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 115.8 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12
|
|
|
|
iter # 5 total cpu time : 115.9 secs av.it.: 12.1
|
|
thresh= 1.509E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.858E-13
|
|
|
|
iter # 6 total cpu time : 116.1 secs av.it.: 13.1
|
|
thresh= 6.970E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.391E-13
|
|
|
|
iter # 7 total cpu time : 116.3 secs av.it.: 12.2
|
|
thresh= 3.729E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.384E-14
|
|
|
|
iter # 8 total cpu time : 116.5 secs av.it.: 12.9
|
|
thresh= 1.177E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.667E-15
|
|
|
|
iter # 9 total cpu time : 116.7 secs av.it.: 12.4
|
|
thresh= 5.165E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.443E-15
|
|
|
|
iter # 10 total cpu time : 116.8 secs av.it.: 12.0
|
|
thresh= 5.868E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.482E-17
|
|
|
|
iter # 11 total cpu time : 117.0 secs av.it.: 12.6
|
|
thresh= 5.901E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.317E-17
|
|
|
|
iter # 12 total cpu time : 117.2 secs av.it.: 12.4
|
|
thresh= 4.813E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.620E-18
|
|
|
|
iter # 13 total cpu time : 117.4 secs av.it.: 12.4
|
|
thresh= 1.903E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.800E-19
|
|
|
|
iter # 14 total cpu time : 117.6 secs av.it.: 12.4
|
|
thresh= 9.381E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-19
|
|
|
|
iq = 4 iwann = 15 rPi_q = 0.00224245 0.00000000 uPi_q = 0.01185824 0.00000000 SH_q = 0.00951506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 117.8 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 118.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 118.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 118.3 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12
|
|
|
|
iter # 5 total cpu time : 118.6 secs av.it.: 12.1
|
|
thresh= 1.509E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.858E-13
|
|
|
|
iter # 6 total cpu time : 118.8 secs av.it.: 13.1
|
|
thresh= 6.970E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.391E-13
|
|
|
|
iter # 7 total cpu time : 118.9 secs av.it.: 12.2
|
|
thresh= 3.729E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.384E-14
|
|
|
|
iter # 8 total cpu time : 119.1 secs av.it.: 12.9
|
|
thresh= 1.177E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-15
|
|
|
|
iter # 9 total cpu time : 119.3 secs av.it.: 12.4
|
|
thresh= 5.165E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.443E-15
|
|
|
|
iter # 10 total cpu time : 119.5 secs av.it.: 12.1
|
|
thresh= 5.868E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.482E-17
|
|
|
|
iter # 11 total cpu time : 119.6 secs av.it.: 12.6
|
|
thresh= 5.901E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.317E-17
|
|
|
|
iter # 12 total cpu time : 119.8 secs av.it.: 12.4
|
|
thresh= 4.814E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.620E-18
|
|
|
|
iter # 13 total cpu time : 120.0 secs av.it.: 12.4
|
|
thresh= 1.903E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.800E-19
|
|
|
|
iter # 14 total cpu time : 120.2 secs av.it.: 12.4
|
|
thresh= 9.381E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-19
|
|
|
|
iq = 4 iwann = 16 rPi_q = 0.00224245 0.00000000 uPi_q = 0.01185825 0.00000000 SH_q = 0.00951506 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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
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:
|
|
/home/colonna_n/CODES/KCW_SOC/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 > 3.29 MB
|
|
|
|
Estimated total dynamical RAM > 13.16 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q5/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q5/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 121.0 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 121.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 121.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 121.5 secs av.it.: 11.2
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.351E-12
|
|
|
|
iter # 5 total cpu time : 121.7 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-13
|
|
|
|
iter # 6 total cpu time : 121.8 secs av.it.: 12.8
|
|
thresh= 3.197E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.258E-15
|
|
|
|
iter # 7 total cpu time : 122.0 secs av.it.: 12.6
|
|
thresh= 7.910E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.059E-16
|
|
|
|
iter # 8 total cpu time : 122.2 secs av.it.: 11.8
|
|
thresh= 2.839E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.046E-16
|
|
|
|
iter # 9 total cpu time : 122.4 secs av.it.: 12.2
|
|
thresh= 1.745E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.315E-18
|
|
|
|
iter # 10 total cpu time : 122.5 secs av.it.: 12.8
|
|
thresh= 2.884E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-19
|
|
|
|
iter # 11 total cpu time : 122.7 secs av.it.: 11.9
|
|
thresh= 8.636E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.105E-20
|
|
|
|
iq = 5 iwann = 1 rPi_q = 0.02426698 -0.00000000 uPi_q = 0.06482505 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 122.9 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 123.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 123.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 123.4 secs av.it.: 11.2
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.351E-12
|
|
|
|
iter # 5 total cpu time : 123.6 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-13
|
|
|
|
iter # 6 total cpu time : 123.8 secs av.it.: 12.8
|
|
thresh= 3.197E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.260E-15
|
|
|
|
iter # 7 total cpu time : 123.9 secs av.it.: 12.6
|
|
thresh= 7.912E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.245E-16
|
|
|
|
iter # 8 total cpu time : 124.1 secs av.it.: 11.8
|
|
thresh= 2.871E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.004E-16
|
|
|
|
iter # 9 total cpu time : 124.3 secs av.it.: 12.2
|
|
thresh= 1.733E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.286E-18
|
|
|
|
iter # 10 total cpu time : 124.5 secs av.it.: 12.8
|
|
thresh= 2.879E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.456E-19
|
|
|
|
iter # 11 total cpu time : 124.6 secs av.it.: 11.9
|
|
thresh= 8.635E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-20
|
|
|
|
iq = 5 iwann = 2 rPi_q = 0.02426699 -0.00000000 uPi_q = 0.06482506 -0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 124.8 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 125.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 125.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 125.3 secs av.it.: 11.4
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.349E-12
|
|
|
|
iter # 5 total cpu time : 125.5 secs av.it.: 11.6
|
|
thresh= 1.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-13
|
|
|
|
iter # 6 total cpu time : 125.7 secs av.it.: 12.8
|
|
thresh= 3.189E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.234E-15
|
|
|
|
iter # 7 total cpu time : 125.9 secs av.it.: 12.8
|
|
thresh= 7.896E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.646E-16
|
|
|
|
iter # 8 total cpu time : 126.0 secs av.it.: 11.8
|
|
thresh= 2.940E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.872E-16
|
|
|
|
iter # 9 total cpu time : 126.2 secs av.it.: 12.2
|
|
thresh= 1.695E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.126E-18
|
|
|
|
iter # 10 total cpu time : 126.4 secs av.it.: 12.8
|
|
thresh= 2.851E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.351E-19
|
|
|
|
iter # 11 total cpu time : 126.6 secs av.it.: 11.9
|
|
thresh= 8.574E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.953E-20
|
|
|
|
iq = 5 iwann = 3 rPi_q = 0.02426778 0.00000000 uPi_q = 0.06482545 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 126.8 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 126.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 127.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 127.3 secs av.it.: 11.4
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.349E-12
|
|
|
|
iter # 5 total cpu time : 127.5 secs av.it.: 11.6
|
|
thresh= 1.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-13
|
|
|
|
iter # 6 total cpu time : 127.6 secs av.it.: 12.8
|
|
thresh= 3.189E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-15
|
|
|
|
iter # 7 total cpu time : 127.8 secs av.it.: 12.8
|
|
thresh= 7.948E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-15
|
|
|
|
iter # 8 total cpu time : 128.0 secs av.it.: 11.4
|
|
thresh= 4.002E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.967E-16
|
|
|
|
iter # 9 total cpu time : 128.1 secs av.it.: 12.4
|
|
thresh= 1.403E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.532E-18
|
|
|
|
iter # 10 total cpu time : 128.3 secs av.it.: 12.8
|
|
thresh= 2.744E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-19
|
|
|
|
iter # 11 total cpu time : 128.5 secs av.it.: 11.9
|
|
thresh= 8.523E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.240E-20
|
|
|
|
iq = 5 iwann = 4 rPi_q = 0.02426778 0.00000000 uPi_q = 0.06482545 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 128.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 128.9 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 129.1 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 129.3 secs av.it.: 11.9
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 129.4 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.518E-13
|
|
|
|
iter # 6 total cpu time : 129.6 secs av.it.: 12.6
|
|
thresh= 8.074E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-14
|
|
|
|
iter # 7 total cpu time : 129.8 secs av.it.: 12.5
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-15
|
|
|
|
iter # 8 total cpu time : 130.0 secs av.it.: 12.6
|
|
thresh= 3.750E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-17
|
|
|
|
iter # 9 total cpu time : 130.1 secs av.it.: 11.9
|
|
thresh= 5.291E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.742E-18
|
|
|
|
iter # 10 total cpu time : 130.3 secs av.it.: 12.8
|
|
thresh= 1.656E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-19
|
|
|
|
iq = 5 iwann = 5 rPi_q = 0.01000137 -0.00000000 uPi_q = 0.05953971 -0.00000000 SH_q = 0.03746746 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 130.5 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 130.7 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 130.9 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 131.1 secs av.it.: 12.0
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 131.2 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.518E-13
|
|
|
|
iter # 6 total cpu time : 131.4 secs av.it.: 12.6
|
|
thresh= 8.074E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-14
|
|
|
|
iter # 7 total cpu time : 131.6 secs av.it.: 12.2
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-15
|
|
|
|
iter # 8 total cpu time : 131.8 secs av.it.: 12.6
|
|
thresh= 3.750E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-17
|
|
|
|
iter # 9 total cpu time : 132.0 secs av.it.: 12.0
|
|
thresh= 5.291E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-18
|
|
|
|
iter # 10 total cpu time : 132.1 secs av.it.: 12.9
|
|
thresh= 1.656E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-19
|
|
|
|
iq = 5 iwann = 6 rPi_q = 0.01000137 -0.00000000 uPi_q = 0.05953971 -0.00000000 SH_q = 0.03746746 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 132.3 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 132.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 132.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 132.8 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.352E-12
|
|
|
|
iter # 5 total cpu time : 133.0 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-13
|
|
|
|
iter # 6 total cpu time : 133.2 secs av.it.: 12.8
|
|
thresh= 3.201E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.229E-15
|
|
|
|
iter # 7 total cpu time : 133.4 secs av.it.: 12.6
|
|
thresh= 7.892E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.750E-16
|
|
|
|
iter # 8 total cpu time : 133.5 secs av.it.: 12.0
|
|
thresh= 1.936E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.641E-16
|
|
|
|
iter # 9 total cpu time : 133.7 secs av.it.: 11.9
|
|
thresh= 2.154E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.828E-18
|
|
|
|
iter # 10 total cpu time : 133.9 secs av.it.: 12.8
|
|
thresh= 3.135E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.566E-19
|
|
|
|
iter # 11 total cpu time : 134.1 secs av.it.: 11.9
|
|
thresh= 8.698E-12 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-20
|
|
|
|
iq = 5 iwann = 7 rPi_q = 0.02426591 -0.00000000 uPi_q = 0.06482447 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 134.2 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 134.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 134.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 134.8 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.352E-12
|
|
|
|
iter # 5 total cpu time : 134.9 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-13
|
|
|
|
iter # 6 total cpu time : 135.1 secs av.it.: 12.8
|
|
thresh= 3.201E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.229E-15
|
|
|
|
iter # 7 total cpu time : 135.3 secs av.it.: 12.6
|
|
thresh= 7.893E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-16
|
|
|
|
iter # 8 total cpu time : 135.5 secs av.it.: 12.0
|
|
thresh= 1.948E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.618E-16
|
|
|
|
iter # 9 total cpu time : 135.6 secs av.it.: 11.9
|
|
thresh= 2.149E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.798E-18
|
|
|
|
iter # 10 total cpu time : 135.8 secs av.it.: 12.8
|
|
thresh= 3.130E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.567E-19
|
|
|
|
iter # 11 total cpu time : 136.0 secs av.it.: 11.9
|
|
thresh= 8.699E-12 alpha_mix = 0.700 |ddv_scf|^2 = 4.037E-20
|
|
|
|
iq = 5 iwann = 8 rPi_q = 0.02426590 -0.00000000 uPi_q = 0.06482447 -0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 136.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 136.4 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 136.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.349E-12
|
|
|
|
iter # 4 total cpu time : 136.7 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.628E-13
|
|
|
|
iter # 5 total cpu time : 136.9 secs av.it.: 12.6
|
|
thresh= 6.023E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-13
|
|
|
|
iter # 6 total cpu time : 137.1 secs av.it.: 11.9
|
|
thresh= 7.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.689E-14
|
|
|
|
iter # 7 total cpu time : 137.2 secs av.it.: 12.0
|
|
thresh= 2.385E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15
|
|
|
|
iter # 8 total cpu time : 137.4 secs av.it.: 12.2
|
|
thresh= 5.628E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-17
|
|
|
|
iter # 9 total cpu time : 137.6 secs av.it.: 12.5
|
|
thresh= 5.045E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.417E-18
|
|
|
|
iter # 10 total cpu time : 137.8 secs av.it.: 12.8
|
|
thresh= 1.849E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.509E-20
|
|
|
|
iq = 5 iwann = 9 rPi_q = 0.01020442 -0.00000000 uPi_q = 0.03117137 -0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 137.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 138.1 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 138.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.370E-12
|
|
|
|
iter # 4 total cpu time : 138.5 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.652E-13
|
|
|
|
iter # 5 total cpu time : 138.6 secs av.it.: 12.6
|
|
thresh= 6.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.175E-13
|
|
|
|
iter # 6 total cpu time : 138.8 secs av.it.: 11.9
|
|
thresh= 7.194E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.782E-14
|
|
|
|
iter # 7 total cpu time : 139.0 secs av.it.: 12.0
|
|
thresh= 2.405E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-15
|
|
|
|
iter # 8 total cpu time : 139.2 secs av.it.: 12.0
|
|
thresh= 5.634E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-17
|
|
|
|
iter # 9 total cpu time : 139.3 secs av.it.: 12.5
|
|
thresh= 5.109E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.519E-18
|
|
|
|
iter # 10 total cpu time : 139.5 secs av.it.: 12.8
|
|
thresh= 1.876E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-20
|
|
|
|
iq = 5 iwann = 10 rPi_q = 0.01017454 -0.00000000 uPi_q = 0.03114659 -0.00000000 SH_q = 0.01954973 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 139.7 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 139.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 140.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.348E-12
|
|
|
|
iter # 4 total cpu time : 140.2 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.627E-13
|
|
|
|
iter # 5 total cpu time : 140.4 secs av.it.: 12.5
|
|
thresh= 6.023E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-13
|
|
|
|
iter # 6 total cpu time : 140.6 secs av.it.: 11.9
|
|
thresh= 7.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.691E-14
|
|
|
|
iter # 7 total cpu time : 140.8 secs av.it.: 12.0
|
|
thresh= 2.386E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15
|
|
|
|
iter # 8 total cpu time : 141.0 secs av.it.: 12.2
|
|
thresh= 5.628E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-17
|
|
|
|
iter # 9 total cpu time : 141.1 secs av.it.: 12.5
|
|
thresh= 5.045E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.417E-18
|
|
|
|
iter # 10 total cpu time : 141.3 secs av.it.: 12.8
|
|
thresh= 1.849E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.509E-20
|
|
|
|
iq = 5 iwann = 11 rPi_q = 0.01020442 -0.00000000 uPi_q = 0.03117138 -0.00000000 SH_q = 0.01954974 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 141.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 141.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 141.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.370E-12
|
|
|
|
iter # 4 total cpu time : 142.1 secs av.it.: 11.8
|
|
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.659E-13
|
|
|
|
iter # 5 total cpu time : 142.3 secs av.it.: 12.8
|
|
thresh= 6.049E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.197E-13
|
|
|
|
iter # 6 total cpu time : 142.4 secs av.it.: 11.9
|
|
thresh= 7.209E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.760E-14
|
|
|
|
iter # 7 total cpu time : 142.6 secs av.it.: 12.0
|
|
thresh= 2.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-15
|
|
|
|
iter # 8 total cpu time : 142.8 secs av.it.: 12.0
|
|
thresh= 5.634E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-17
|
|
|
|
iter # 9 total cpu time : 143.0 secs av.it.: 12.5
|
|
thresh= 5.109E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.519E-18
|
|
|
|
iter # 10 total cpu time : 143.2 secs av.it.: 12.8
|
|
thresh= 1.876E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-20
|
|
|
|
iq = 5 iwann = 12 rPi_q = 0.01017453 -0.00000000 uPi_q = 0.03114658 -0.00000000 SH_q = 0.01954973 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 143.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 143.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 143.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.361E-12
|
|
|
|
iter # 4 total cpu time : 143.9 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.636E-13
|
|
|
|
iter # 5 total cpu time : 144.1 secs av.it.: 12.8
|
|
thresh= 6.030E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.133E-13
|
|
|
|
iter # 6 total cpu time : 144.3 secs av.it.: 11.9
|
|
thresh= 7.164E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.769E-14
|
|
|
|
iter # 7 total cpu time : 144.4 secs av.it.: 12.1
|
|
thresh= 2.402E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-15
|
|
|
|
iter # 8 total cpu time : 144.6 secs av.it.: 12.0
|
|
thresh= 5.634E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-17
|
|
|
|
iter # 9 total cpu time : 144.8 secs av.it.: 12.5
|
|
thresh= 5.075E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.475E-18
|
|
|
|
iter # 10 total cpu time : 145.0 secs av.it.: 12.6
|
|
thresh= 1.864E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-20
|
|
|
|
iq = 5 iwann = 13 rPi_q = 0.01018948 0.00000000 uPi_q = 0.03115898 0.00000000 SH_q = 0.01954974 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 145.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 145.4 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 145.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.361E-12
|
|
|
|
iter # 4 total cpu time : 145.7 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.639E-13
|
|
|
|
iter # 5 total cpu time : 145.9 secs av.it.: 12.6
|
|
thresh= 6.032E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.140E-13
|
|
|
|
iter # 6 total cpu time : 146.1 secs av.it.: 11.9
|
|
thresh= 7.170E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.761E-14
|
|
|
|
iter # 7 total cpu time : 146.3 secs av.it.: 12.1
|
|
thresh= 2.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-15
|
|
|
|
iter # 8 total cpu time : 146.4 secs av.it.: 12.0
|
|
thresh= 5.634E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-17
|
|
|
|
iter # 9 total cpu time : 146.6 secs av.it.: 12.5
|
|
thresh= 5.075E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.475E-18
|
|
|
|
iter # 10 total cpu time : 146.8 secs av.it.: 12.6
|
|
thresh= 1.864E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-20
|
|
|
|
iq = 5 iwann = 14 rPi_q = 0.01018947 0.00000000 uPi_q = 0.03115897 0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 147.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 147.2 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 147.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 147.5 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-12
|
|
|
|
iter # 5 total cpu time : 147.7 secs av.it.: 11.9
|
|
thresh= 1.581E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.638E-13
|
|
|
|
iter # 6 total cpu time : 147.9 secs av.it.: 12.8
|
|
thresh= 5.136E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.024E-15
|
|
|
|
iter # 7 total cpu time : 148.1 secs av.it.: 12.9
|
|
thresh= 7.088E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.906E-16
|
|
|
|
iter # 8 total cpu time : 148.2 secs av.it.: 12.4
|
|
thresh= 2.215E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.816E-16
|
|
|
|
iter # 9 total cpu time : 148.4 secs av.it.: 12.2
|
|
thresh= 1.348E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-17
|
|
|
|
iter # 10 total cpu time : 148.6 secs av.it.: 12.2
|
|
thresh= 5.674E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.854E-18
|
|
|
|
iter # 11 total cpu time : 148.8 secs av.it.: 11.9
|
|
thresh= 2.618E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.598E-19
|
|
|
|
iq = 5 iwann = 15 rPi_q = 0.00000367 -0.00000000 uPi_q = 0.00568764 -0.00000000 SH_q = 0.00612170 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 149.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 149.2 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 149.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 149.5 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-12
|
|
|
|
iter # 5 total cpu time : 149.7 secs av.it.: 11.9
|
|
thresh= 1.581E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.638E-13
|
|
|
|
iter # 6 total cpu time : 149.9 secs av.it.: 12.8
|
|
thresh= 5.136E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.024E-15
|
|
|
|
iter # 7 total cpu time : 150.1 secs av.it.: 12.9
|
|
thresh= 7.088E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.905E-16
|
|
|
|
iter # 8 total cpu time : 150.3 secs av.it.: 12.5
|
|
thresh= 2.215E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.816E-16
|
|
|
|
iter # 9 total cpu time : 150.4 secs av.it.: 12.1
|
|
thresh= 1.348E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-17
|
|
|
|
iter # 10 total cpu time : 150.6 secs av.it.: 12.1
|
|
thresh= 5.674E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.853E-18
|
|
|
|
iter # 11 total cpu time : 150.8 secs av.it.: 12.0
|
|
thresh= 2.618E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.598E-19
|
|
|
|
iq = 5 iwann = 16 rPi_q = 0.00000367 -0.00000000 uPi_q = 0.00568764 -0.00000000 SH_q = 0.00612170 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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 30 821 821 216
|
|
Max 74 74 31 823 823 218
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
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:
|
|
/home/colonna_n/CODES/KCW_SOC/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 > 3.31 MB
|
|
|
|
Estimated total dynamical RAM > 13.23 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q6/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q6/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 151.6 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 151.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 152.0 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 152.1 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
|
|
|
|
iter # 5 total cpu time : 152.3 secs av.it.: 11.8
|
|
thresh= 3.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-12
|
|
|
|
iter # 6 total cpu time : 152.5 secs av.it.: 12.0
|
|
thresh= 1.514E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.161E-13
|
|
|
|
iter # 7 total cpu time : 152.7 secs av.it.: 12.9
|
|
thresh= 5.623E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-14
|
|
|
|
iter # 8 total cpu time : 152.9 secs av.it.: 12.8
|
|
thresh= 1.243E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-15
|
|
|
|
iter # 9 total cpu time : 153.1 secs av.it.: 13.1
|
|
thresh= 5.623E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-15
|
|
|
|
iter # 10 total cpu time : 153.3 secs av.it.: 11.8
|
|
thresh= 4.702E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-16
|
|
|
|
iter # 11 total cpu time : 153.4 secs av.it.: 12.6
|
|
thresh= 1.116E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.548E-17
|
|
|
|
iter # 12 total cpu time : 153.6 secs av.it.: 12.4
|
|
thresh= 6.744E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.581E-18
|
|
|
|
iter # 13 total cpu time : 153.8 secs av.it.: 12.8
|
|
thresh= 2.140E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-18
|
|
|
|
iter # 14 total cpu time : 154.0 secs av.it.: 12.4
|
|
thresh= 1.732E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-19
|
|
|
|
iq = 6 iwann = 1 rPi_q = 0.01376536 -0.00000000 uPi_q = 0.05092930 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 154.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 154.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 154.6 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 154.8 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
|
|
|
|
iter # 5 total cpu time : 154.9 secs av.it.: 11.8
|
|
thresh= 3.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-12
|
|
|
|
iter # 6 total cpu time : 155.1 secs av.it.: 12.0
|
|
thresh= 1.514E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.161E-13
|
|
|
|
iter # 7 total cpu time : 155.3 secs av.it.: 12.9
|
|
thresh= 5.623E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-14
|
|
|
|
iter # 8 total cpu time : 155.5 secs av.it.: 12.8
|
|
thresh= 1.243E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-15
|
|
|
|
iter # 9 total cpu time : 155.7 secs av.it.: 13.1
|
|
thresh= 5.623E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.212E-15
|
|
|
|
iter # 10 total cpu time : 155.9 secs av.it.: 11.8
|
|
thresh= 4.703E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-16
|
|
|
|
iter # 11 total cpu time : 156.0 secs av.it.: 12.5
|
|
thresh= 1.117E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.569E-17
|
|
|
|
iter # 12 total cpu time : 156.2 secs av.it.: 12.4
|
|
thresh= 6.760E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.637E-18
|
|
|
|
iter # 13 total cpu time : 156.4 secs av.it.: 12.8
|
|
thresh= 2.153E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.061E-18
|
|
|
|
iter # 14 total cpu time : 156.6 secs av.it.: 12.4
|
|
thresh= 1.750E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.960E-19
|
|
|
|
iq = 6 iwann = 2 rPi_q = 0.01376539 -0.00000000 uPi_q = 0.05092930 -0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 156.8 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 157.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 157.1 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 157.3 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 157.5 secs av.it.: 11.8
|
|
thresh= 3.304E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-12
|
|
|
|
iter # 6 total cpu time : 157.7 secs av.it.: 12.0
|
|
thresh= 1.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.231E-13
|
|
|
|
iter # 7 total cpu time : 157.9 secs av.it.: 12.8
|
|
thresh= 5.684E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-14
|
|
|
|
iter # 8 total cpu time : 158.0 secs av.it.: 12.8
|
|
thresh= 1.267E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.293E-15
|
|
|
|
iter # 9 total cpu time : 158.2 secs av.it.: 13.1
|
|
thresh= 5.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.337E-15
|
|
|
|
iter # 10 total cpu time : 158.4 secs av.it.: 12.0
|
|
thresh= 4.834E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-16
|
|
|
|
iter # 11 total cpu time : 158.6 secs av.it.: 12.6
|
|
thresh= 1.128E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.658E-17
|
|
|
|
iter # 12 total cpu time : 158.8 secs av.it.: 12.2
|
|
thresh= 6.825E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.624E-18
|
|
|
|
iter # 13 total cpu time : 159.0 secs av.it.: 12.8
|
|
thresh= 2.150E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-18
|
|
|
|
iter # 14 total cpu time : 159.1 secs av.it.: 12.4
|
|
thresh= 1.728E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.039E-19
|
|
|
|
iq = 6 iwann = 3 rPi_q = 0.01376422 -0.00000000 uPi_q = 0.05093002 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 159.3 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 159.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 159.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 159.9 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 160.1 secs av.it.: 11.8
|
|
thresh= 3.304E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-12
|
|
|
|
iter # 6 total cpu time : 160.2 secs av.it.: 12.0
|
|
thresh= 1.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.231E-13
|
|
|
|
iter # 7 total cpu time : 160.4 secs av.it.: 12.8
|
|
thresh= 5.684E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-14
|
|
|
|
iter # 8 total cpu time : 160.6 secs av.it.: 12.8
|
|
thresh= 1.267E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.293E-15
|
|
|
|
iter # 9 total cpu time : 160.8 secs av.it.: 13.1
|
|
thresh= 5.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-15
|
|
|
|
iter # 10 total cpu time : 161.0 secs av.it.: 12.0
|
|
thresh= 4.834E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-16
|
|
|
|
iter # 11 total cpu time : 161.2 secs av.it.: 12.6
|
|
thresh= 1.127E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.654E-17
|
|
|
|
iter # 12 total cpu time : 161.4 secs av.it.: 12.4
|
|
thresh= 6.822E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.613E-18
|
|
|
|
iter # 13 total cpu time : 161.5 secs av.it.: 12.8
|
|
thresh= 2.148E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-18
|
|
|
|
iter # 14 total cpu time : 161.7 secs av.it.: 12.4
|
|
thresh= 1.724E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.040E-19
|
|
|
|
iq = 6 iwann = 4 rPi_q = 0.01376422 -0.00000000 uPi_q = 0.05093002 -0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 161.9 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 162.1 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 162.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 162.5 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 162.6 secs av.it.: 11.6
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-12
|
|
|
|
iter # 6 total cpu time : 162.8 secs av.it.: 12.0
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-13
|
|
|
|
iter # 7 total cpu time : 163.0 secs av.it.: 12.8
|
|
thresh= 5.670E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-14
|
|
|
|
iter # 8 total cpu time : 163.2 secs av.it.: 12.9
|
|
thresh= 1.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-15
|
|
|
|
iter # 9 total cpu time : 163.4 secs av.it.: 13.1
|
|
thresh= 5.727E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-15
|
|
|
|
iter # 10 total cpu time : 163.6 secs av.it.: 12.0
|
|
thresh= 4.833E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-16
|
|
|
|
iter # 11 total cpu time : 163.7 secs av.it.: 12.6
|
|
thresh= 1.136E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-17
|
|
|
|
iter # 12 total cpu time : 163.9 secs av.it.: 12.4
|
|
thresh= 7.054E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-18
|
|
|
|
iter # 13 total cpu time : 164.1 secs av.it.: 12.5
|
|
thresh= 2.328E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.631E-18
|
|
|
|
iter # 14 total cpu time : 164.3 secs av.it.: 12.4
|
|
thresh= 1.906E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.864E-19
|
|
|
|
iq = 6 iwann = 5 rPi_q = 0.01377569 -0.00000000 uPi_q = 0.05093841 -0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 164.5 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 164.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 164.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 165.1 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 165.3 secs av.it.: 11.6
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-12
|
|
|
|
iter # 6 total cpu time : 165.4 secs av.it.: 12.0
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-13
|
|
|
|
iter # 7 total cpu time : 165.6 secs av.it.: 12.8
|
|
thresh= 5.670E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-14
|
|
|
|
iter # 8 total cpu time : 165.8 secs av.it.: 12.9
|
|
thresh= 1.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-15
|
|
|
|
iter # 9 total cpu time : 166.1 secs av.it.: 13.1
|
|
thresh= 5.727E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-15
|
|
|
|
iter # 10 total cpu time : 166.2 secs av.it.: 12.0
|
|
thresh= 4.832E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.290E-16
|
|
|
|
iter # 11 total cpu time : 166.4 secs av.it.: 12.6
|
|
thresh= 1.136E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.981E-17
|
|
|
|
iter # 12 total cpu time : 166.6 secs av.it.: 12.4
|
|
thresh= 7.057E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.432E-18
|
|
|
|
iter # 13 total cpu time : 166.8 secs av.it.: 12.5
|
|
thresh= 2.331E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.636E-18
|
|
|
|
iter # 14 total cpu time : 167.0 secs av.it.: 12.4
|
|
thresh= 1.907E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.861E-19
|
|
|
|
iq = 6 iwann = 6 rPi_q = 0.01377569 -0.00000000 uPi_q = 0.05093841 -0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 167.1 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 167.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 167.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 167.7 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
|
|
|
|
iter # 5 total cpu time : 167.8 secs av.it.: 11.9
|
|
thresh= 3.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-12
|
|
|
|
iter # 6 total cpu time : 168.0 secs av.it.: 11.8
|
|
thresh= 1.515E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-13
|
|
|
|
iter # 7 total cpu time : 168.2 secs av.it.: 12.8
|
|
thresh= 5.626E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-14
|
|
|
|
iter # 8 total cpu time : 168.4 secs av.it.: 12.8
|
|
thresh= 1.245E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-15
|
|
|
|
iter # 9 total cpu time : 168.6 secs av.it.: 13.1
|
|
thresh= 5.628E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.218E-15
|
|
|
|
iter # 10 total cpu time : 168.7 secs av.it.: 11.8
|
|
thresh= 4.709E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-16
|
|
|
|
iter # 11 total cpu time : 168.9 secs av.it.: 12.5
|
|
thresh= 1.117E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.568E-17
|
|
|
|
iter # 12 total cpu time : 169.1 secs av.it.: 12.4
|
|
thresh= 6.758E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-18
|
|
|
|
iter # 13 total cpu time : 169.3 secs av.it.: 12.8
|
|
thresh= 2.151E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.049E-18
|
|
|
|
iter # 14 total cpu time : 169.5 secs av.it.: 12.4
|
|
thresh= 1.746E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-19
|
|
|
|
iq = 6 iwann = 7 rPi_q = 0.01376436 -0.00000000 uPi_q = 0.05092871 -0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 169.6 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 169.8 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 170.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 170.2 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
|
|
|
|
iter # 5 total cpu time : 170.4 secs av.it.: 11.9
|
|
thresh= 3.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-12
|
|
|
|
iter # 6 total cpu time : 170.5 secs av.it.: 11.8
|
|
thresh= 1.515E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-13
|
|
|
|
iter # 7 total cpu time : 170.7 secs av.it.: 12.8
|
|
thresh= 5.626E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-14
|
|
|
|
iter # 8 total cpu time : 170.9 secs av.it.: 12.8
|
|
thresh= 1.245E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-15
|
|
|
|
iter # 9 total cpu time : 171.1 secs av.it.: 13.1
|
|
thresh= 5.628E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.219E-15
|
|
|
|
iter # 10 total cpu time : 171.2 secs av.it.: 11.8
|
|
thresh= 4.711E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E-16
|
|
|
|
iter # 11 total cpu time : 171.4 secs av.it.: 12.5
|
|
thresh= 1.117E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.600E-17
|
|
|
|
iter # 12 total cpu time : 171.6 secs av.it.: 12.4
|
|
thresh= 6.782E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.713E-18
|
|
|
|
iter # 13 total cpu time : 171.8 secs av.it.: 12.8
|
|
thresh= 2.171E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.135E-18
|
|
|
|
iter # 14 total cpu time : 172.0 secs av.it.: 12.4
|
|
thresh= 1.771E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-19
|
|
|
|
iq = 6 iwann = 8 rPi_q = 0.01376436 -0.00000000 uPi_q = 0.05092872 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 172.1 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 172.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 172.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 172.7 secs av.it.: 11.0
|
|
thresh= 3.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-12
|
|
|
|
iter # 5 total cpu time : 172.9 secs av.it.: 12.1
|
|
thresh= 1.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.728E-13
|
|
|
|
iter # 6 total cpu time : 173.0 secs av.it.: 13.1
|
|
thresh= 6.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-13
|
|
|
|
iter # 7 total cpu time : 173.2 secs av.it.: 12.2
|
|
thresh= 3.693E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 8 total cpu time : 173.4 secs av.it.: 12.9
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-15
|
|
|
|
iter # 9 total cpu time : 173.6 secs av.it.: 12.4
|
|
thresh= 5.056E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.283E-15
|
|
|
|
iter # 10 total cpu time : 173.8 secs av.it.: 12.1
|
|
thresh= 5.730E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.324E-17
|
|
|
|
iter # 11 total cpu time : 173.9 secs av.it.: 12.6
|
|
thresh= 5.766E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-17
|
|
|
|
iter # 12 total cpu time : 174.1 secs av.it.: 12.4
|
|
thresh= 4.395E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.329E-18
|
|
|
|
iter # 13 total cpu time : 174.3 secs av.it.: 12.4
|
|
thresh= 1.825E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.139E-19
|
|
|
|
iter # 14 total cpu time : 174.5 secs av.it.: 12.4
|
|
thresh= 9.560E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.232E-19
|
|
|
|
iq = 6 iwann = 9 rPi_q = 0.00227242 -0.00000000 uPi_q = 0.01188111 -0.00000000 SH_q = 0.00951505 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 174.7 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 174.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 175.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 175.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-12
|
|
|
|
iter # 5 total cpu time : 175.4 secs av.it.: 12.1
|
|
thresh= 1.501E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.759E-13
|
|
|
|
iter # 6 total cpu time : 175.5 secs av.it.: 13.1
|
|
thresh= 6.899E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-13
|
|
|
|
iter # 7 total cpu time : 175.7 secs av.it.: 12.2
|
|
thresh= 3.699E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-14
|
|
|
|
iter # 8 total cpu time : 175.9 secs av.it.: 12.8
|
|
thresh= 1.161E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-15
|
|
|
|
iter # 9 total cpu time : 176.1 secs av.it.: 12.4
|
|
thresh= 5.086E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-15
|
|
|
|
iter # 10 total cpu time : 176.3 secs av.it.: 12.1
|
|
thresh= 5.768E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-17
|
|
|
|
iter # 11 total cpu time : 176.4 secs av.it.: 12.5
|
|
thresh= 5.786E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.026E-17
|
|
|
|
iter # 12 total cpu time : 176.6 secs av.it.: 12.4
|
|
thresh= 4.501E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.459E-18
|
|
|
|
iter # 13 total cpu time : 176.8 secs av.it.: 12.4
|
|
thresh= 1.860E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.234E-19
|
|
|
|
iter # 14 total cpu time : 177.0 secs av.it.: 12.4
|
|
thresh= 9.609E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-19
|
|
|
|
iq = 6 iwann = 10 rPi_q = 0.00224497 0.00000000 uPi_q = 0.01185852 0.00000000 SH_q = 0.00951505 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 177.1 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 177.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 177.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 177.7 secs av.it.: 11.0
|
|
thresh= 3.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-12
|
|
|
|
iter # 5 total cpu time : 177.8 secs av.it.: 12.1
|
|
thresh= 1.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.728E-13
|
|
|
|
iter # 6 total cpu time : 178.0 secs av.it.: 13.1
|
|
thresh= 6.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-13
|
|
|
|
iter # 7 total cpu time : 178.2 secs av.it.: 12.2
|
|
thresh= 3.693E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 8 total cpu time : 178.4 secs av.it.: 12.9
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.557E-15
|
|
|
|
iter # 9 total cpu time : 178.6 secs av.it.: 12.4
|
|
thresh= 5.057E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.284E-15
|
|
|
|
iter # 10 total cpu time : 178.8 secs av.it.: 12.1
|
|
thresh= 5.731E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-17
|
|
|
|
iter # 11 total cpu time : 179.0 secs av.it.: 12.6
|
|
thresh= 5.767E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.936E-17
|
|
|
|
iter # 12 total cpu time : 179.1 secs av.it.: 12.4
|
|
thresh= 4.400E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.334E-18
|
|
|
|
iter # 13 total cpu time : 179.3 secs av.it.: 12.4
|
|
thresh= 1.826E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.126E-19
|
|
|
|
iter # 14 total cpu time : 179.5 secs av.it.: 12.4
|
|
thresh= 9.553E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.232E-19
|
|
|
|
iq = 6 iwann = 11 rPi_q = 0.00227242 -0.00000000 uPi_q = 0.01188112 -0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 179.7 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 179.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 180.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 180.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-12
|
|
|
|
iter # 5 total cpu time : 180.4 secs av.it.: 12.1
|
|
thresh= 1.501E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.759E-13
|
|
|
|
iter # 6 total cpu time : 180.5 secs av.it.: 13.1
|
|
thresh= 6.899E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-13
|
|
|
|
iter # 7 total cpu time : 180.7 secs av.it.: 12.2
|
|
thresh= 3.699E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-14
|
|
|
|
iter # 8 total cpu time : 180.9 secs av.it.: 12.8
|
|
thresh= 1.161E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-15
|
|
|
|
iter # 9 total cpu time : 181.1 secs av.it.: 12.4
|
|
thresh= 5.085E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-15
|
|
|
|
iter # 10 total cpu time : 181.3 secs av.it.: 12.1
|
|
thresh= 5.768E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.349E-17
|
|
|
|
iter # 11 total cpu time : 181.4 secs av.it.: 12.5
|
|
thresh= 5.787E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.027E-17
|
|
|
|
iter # 12 total cpu time : 181.6 secs av.it.: 12.4
|
|
thresh= 4.503E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-18
|
|
|
|
iter # 13 total cpu time : 181.8 secs av.it.: 12.4
|
|
thresh= 1.861E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.232E-19
|
|
|
|
iter # 14 total cpu time : 182.0 secs av.it.: 12.4
|
|
thresh= 9.608E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E-19
|
|
|
|
iq = 6 iwann = 12 rPi_q = 0.00224496 0.00000000 uPi_q = 0.01185851 0.00000000 SH_q = 0.00951505 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 182.1 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 182.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 182.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.380E-10
|
|
|
|
iter # 4 total cpu time : 182.7 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.288E-12
|
|
|
|
iter # 5 total cpu time : 182.8 secs av.it.: 12.0
|
|
thresh= 1.513E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.907E-13
|
|
|
|
iter # 6 total cpu time : 183.0 secs av.it.: 13.1
|
|
thresh= 7.005E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-13
|
|
|
|
iter # 7 total cpu time : 183.2 secs av.it.: 12.2
|
|
thresh= 3.740E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-14
|
|
|
|
iter # 8 total cpu time : 183.4 secs av.it.: 12.9
|
|
thresh= 1.170E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-15
|
|
|
|
iter # 9 total cpu time : 183.6 secs av.it.: 12.4
|
|
thresh= 5.115E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-15
|
|
|
|
iter # 10 total cpu time : 183.8 secs av.it.: 12.1
|
|
thresh= 5.802E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.407E-17
|
|
|
|
iter # 11 total cpu time : 183.9 secs av.it.: 12.5
|
|
thresh= 5.837E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.102E-17
|
|
|
|
iter # 12 total cpu time : 184.1 secs av.it.: 12.4
|
|
thresh= 4.585E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.526E-18
|
|
|
|
iter # 13 total cpu time : 184.3 secs av.it.: 12.4
|
|
thresh= 1.878E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.145E-19
|
|
|
|
iter # 14 total cpu time : 184.5 secs av.it.: 12.4
|
|
thresh= 9.563E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-19
|
|
|
|
iq = 6 iwann = 13 rPi_q = 0.00225012 -0.00000000 uPi_q = 0.01186495 -0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 184.6 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 184.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 185.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.380E-10
|
|
|
|
iter # 4 total cpu time : 185.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.288E-12
|
|
|
|
iter # 5 total cpu time : 185.3 secs av.it.: 12.0
|
|
thresh= 1.513E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.907E-13
|
|
|
|
iter # 6 total cpu time : 185.5 secs av.it.: 13.1
|
|
thresh= 7.005E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-13
|
|
|
|
iter # 7 total cpu time : 185.7 secs av.it.: 12.2
|
|
thresh= 3.740E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-14
|
|
|
|
iter # 8 total cpu time : 185.9 secs av.it.: 12.9
|
|
thresh= 1.170E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-15
|
|
|
|
iter # 9 total cpu time : 186.1 secs av.it.: 12.4
|
|
thresh= 5.115E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-15
|
|
|
|
iter # 10 total cpu time : 186.3 secs av.it.: 12.1
|
|
thresh= 5.801E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.405E-17
|
|
|
|
iter # 11 total cpu time : 186.5 secs av.it.: 12.5
|
|
thresh= 5.835E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.097E-17
|
|
|
|
iter # 12 total cpu time : 186.6 secs av.it.: 12.4
|
|
thresh= 4.579E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.522E-18
|
|
|
|
iter # 13 total cpu time : 186.8 secs av.it.: 12.4
|
|
thresh= 1.877E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.156E-19
|
|
|
|
iter # 14 total cpu time : 187.0 secs av.it.: 12.4
|
|
thresh= 9.569E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-19
|
|
|
|
iq = 6 iwann = 14 rPi_q = 0.00225011 -0.00000000 uPi_q = 0.01186494 -0.00000000 SH_q = 0.00951504 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 187.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 187.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 187.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.380E-10
|
|
|
|
iter # 4 total cpu time : 187.7 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-12
|
|
|
|
iter # 5 total cpu time : 187.9 secs av.it.: 12.0
|
|
thresh= 1.513E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-13
|
|
|
|
iter # 6 total cpu time : 188.1 secs av.it.: 13.0
|
|
thresh= 6.999E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-13
|
|
|
|
iter # 7 total cpu time : 188.2 secs av.it.: 12.2
|
|
thresh= 3.737E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.379E-14
|
|
|
|
iter # 8 total cpu time : 188.4 secs av.it.: 12.9
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.642E-15
|
|
|
|
iter # 9 total cpu time : 188.6 secs av.it.: 12.4
|
|
thresh= 5.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.402E-15
|
|
|
|
iter # 10 total cpu time : 188.8 secs av.it.: 12.1
|
|
thresh= 5.832E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.422E-17
|
|
|
|
iter # 11 total cpu time : 189.0 secs av.it.: 12.4
|
|
thresh= 5.849E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-17
|
|
|
|
iter # 12 total cpu time : 189.1 secs av.it.: 12.4
|
|
thresh= 4.634E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.571E-18
|
|
|
|
iter # 13 total cpu time : 189.3 secs av.it.: 12.4
|
|
thresh= 1.890E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-19
|
|
|
|
iter # 14 total cpu time : 189.5 secs av.it.: 12.4
|
|
thresh= 9.585E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-19
|
|
|
|
iq = 6 iwann = 15 rPi_q = 0.00224047 0.00000000 uPi_q = 0.01185719 0.00000000 SH_q = 0.00951505 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 189.7 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 189.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 190.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.380E-10
|
|
|
|
iter # 4 total cpu time : 190.2 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-12
|
|
|
|
iter # 5 total cpu time : 190.4 secs av.it.: 12.0
|
|
thresh= 1.513E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-13
|
|
|
|
iter # 6 total cpu time : 190.6 secs av.it.: 13.0
|
|
thresh= 6.999E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-13
|
|
|
|
iter # 7 total cpu time : 190.7 secs av.it.: 12.2
|
|
thresh= 3.737E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.379E-14
|
|
|
|
iter # 8 total cpu time : 190.9 secs av.it.: 12.9
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.642E-15
|
|
|
|
iter # 9 total cpu time : 191.1 secs av.it.: 12.4
|
|
thresh= 5.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.402E-15
|
|
|
|
iter # 10 total cpu time : 191.3 secs av.it.: 12.1
|
|
thresh= 5.832E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-17
|
|
|
|
iter # 11 total cpu time : 191.4 secs av.it.: 12.4
|
|
thresh= 5.849E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.146E-17
|
|
|
|
iter # 12 total cpu time : 191.6 secs av.it.: 12.4
|
|
thresh= 4.633E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.570E-18
|
|
|
|
iter # 13 total cpu time : 191.8 secs av.it.: 12.4
|
|
thresh= 1.889E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.189E-19
|
|
|
|
iter # 14 total cpu time : 192.0 secs av.it.: 12.4
|
|
thresh= 9.586E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-19
|
|
|
|
iq = 6 iwann = 16 rPi_q = 0.00224047 0.00000000 uPi_q = 0.01185720 0.00000000 SH_q = 0.00951506 -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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 30 821 821 216
|
|
Max 74 74 31 823 823 218
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
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:
|
|
/home/colonna_n/CODES/KCW_SOC/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 > 3.31 MB
|
|
|
|
Estimated total dynamical RAM > 13.23 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q7/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 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 /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q7/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 192.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 193.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 193.1 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 193.3 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 193.5 secs av.it.: 11.5
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.301E-12
|
|
|
|
iter # 6 total cpu time : 193.6 secs av.it.: 11.8
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-13
|
|
|
|
iter # 7 total cpu time : 193.8 secs av.it.: 12.9
|
|
thresh= 5.659E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-14
|
|
|
|
iter # 8 total cpu time : 194.0 secs av.it.: 12.9
|
|
thresh= 1.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-15
|
|
|
|
iter # 9 total cpu time : 194.2 secs av.it.: 13.1
|
|
thresh= 5.742E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.329E-15
|
|
|
|
iter # 10 total cpu time : 194.4 secs av.it.: 11.9
|
|
thresh= 4.826E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-16
|
|
|
|
iter # 11 total cpu time : 194.6 secs av.it.: 12.5
|
|
thresh= 1.122E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.470E-17
|
|
|
|
iter # 12 total cpu time : 194.7 secs av.it.: 12.0
|
|
thresh= 6.686E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.064E-18
|
|
|
|
iter # 13 total cpu time : 194.9 secs av.it.: 12.8
|
|
thresh= 2.016E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-18
|
|
|
|
iter # 14 total cpu time : 195.1 secs av.it.: 12.4
|
|
thresh= 1.477E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.712E-19
|
|
|
|
iq = 7 iwann = 1 rPi_q = 0.01376417 -0.00000000 uPi_q = 0.05092889 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 195.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 195.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 195.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 195.8 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
|
|
|
|
iter # 5 total cpu time : 196.0 secs av.it.: 11.5
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.301E-12
|
|
|
|
iter # 6 total cpu time : 196.1 secs av.it.: 11.8
|
|
thresh= 1.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-13
|
|
|
|
iter # 7 total cpu time : 196.3 secs av.it.: 12.9
|
|
thresh= 5.659E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-14
|
|
|
|
iter # 8 total cpu time : 196.5 secs av.it.: 12.9
|
|
thresh= 1.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.297E-15
|
|
|
|
iter # 9 total cpu time : 196.7 secs av.it.: 13.1
|
|
thresh= 5.742E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.329E-15
|
|
|
|
iter # 10 total cpu time : 196.9 secs av.it.: 11.9
|
|
thresh= 4.826E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.259E-16
|
|
|
|
iter # 11 total cpu time : 197.0 secs av.it.: 12.5
|
|
thresh= 1.122E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.481E-17
|
|
|
|
iter # 12 total cpu time : 197.2 secs av.it.: 12.0
|
|
thresh= 6.694E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.099E-18
|
|
|
|
iter # 13 total cpu time : 197.4 secs av.it.: 12.8
|
|
thresh= 2.025E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-18
|
|
|
|
iter # 14 total cpu time : 197.6 secs av.it.: 12.4
|
|
thresh= 1.500E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.769E-19
|
|
|
|
iq = 7 iwann = 2 rPi_q = 0.01376421 -0.00000000 uPi_q = 0.05092890 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 197.8 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 198.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 198.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 198.3 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 198.5 secs av.it.: 11.5
|
|
thresh= 3.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.306E-12
|
|
|
|
iter # 6 total cpu time : 198.7 secs av.it.: 11.6
|
|
thresh= 1.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.224E-13
|
|
|
|
iter # 7 total cpu time : 198.9 secs av.it.: 12.5
|
|
thresh= 5.678E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.608E-14
|
|
|
|
iter # 8 total cpu time : 199.1 secs av.it.: 12.8
|
|
thresh= 1.268E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.302E-15
|
|
|
|
iter # 9 total cpu time : 199.3 secs av.it.: 13.1
|
|
thresh= 5.746E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.339E-15
|
|
|
|
iter # 10 total cpu time : 199.5 secs av.it.: 12.0
|
|
thresh= 4.836E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-16
|
|
|
|
iter # 11 total cpu time : 199.7 secs av.it.: 12.5
|
|
thresh= 1.122E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.500E-17
|
|
|
|
iter # 12 total cpu time : 199.8 secs av.it.: 12.0
|
|
thresh= 6.708E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.131E-18
|
|
|
|
iter # 13 total cpu time : 200.0 secs av.it.: 12.8
|
|
thresh= 2.033E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-18
|
|
|
|
iter # 14 total cpu time : 200.2 secs av.it.: 12.4
|
|
thresh= 1.520E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.802E-19
|
|
|
|
iq = 7 iwann = 3 rPi_q = 0.01376499 0.00000000 uPi_q = 0.05092996 0.00000000 SH_q = 0.03328113 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 200.4 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 200.6 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 200.8 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 200.9 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 201.1 secs av.it.: 11.5
|
|
thresh= 3.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.306E-12
|
|
|
|
iter # 6 total cpu time : 201.3 secs av.it.: 11.6
|
|
thresh= 1.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.224E-13
|
|
|
|
iter # 7 total cpu time : 201.4 secs av.it.: 12.5
|
|
thresh= 5.678E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.608E-14
|
|
|
|
iter # 8 total cpu time : 201.6 secs av.it.: 12.8
|
|
thresh= 1.268E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.302E-15
|
|
|
|
iter # 9 total cpu time : 201.8 secs av.it.: 12.9
|
|
thresh= 5.746E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.337E-15
|
|
|
|
iter # 10 total cpu time : 202.0 secs av.it.: 11.9
|
|
thresh= 4.835E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-16
|
|
|
|
iter # 11 total cpu time : 202.2 secs av.it.: 12.5
|
|
thresh= 1.121E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.459E-17
|
|
|
|
iter # 12 total cpu time : 202.3 secs av.it.: 12.0
|
|
thresh= 6.678E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.008E-18
|
|
|
|
iter # 13 total cpu time : 202.5 secs av.it.: 12.9
|
|
thresh= 2.002E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-18
|
|
|
|
iter # 14 total cpu time : 202.7 secs av.it.: 12.4
|
|
thresh= 1.439E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-19
|
|
|
|
iq = 7 iwann = 4 rPi_q = 0.01376498 0.00000000 uPi_q = 0.05092996 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 202.9 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 203.1 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 203.3 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 203.4 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 203.6 secs av.it.: 11.8
|
|
thresh= 3.304E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-12
|
|
|
|
iter # 6 total cpu time : 203.8 secs av.it.: 11.9
|
|
thresh= 1.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.238E-13
|
|
|
|
iter # 7 total cpu time : 204.0 secs av.it.: 12.8
|
|
thresh= 5.691E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.617E-14
|
|
|
|
iter # 8 total cpu time : 204.2 secs av.it.: 12.9
|
|
thresh= 1.271E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.322E-15
|
|
|
|
iter # 9 total cpu time : 204.3 secs av.it.: 13.0
|
|
thresh= 5.764E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-15
|
|
|
|
iter # 10 total cpu time : 204.5 secs av.it.: 11.9
|
|
thresh= 4.851E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-16
|
|
|
|
iter # 11 total cpu time : 204.7 secs av.it.: 12.6
|
|
thresh= 1.124E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.478E-17
|
|
|
|
iter # 12 total cpu time : 204.9 secs av.it.: 12.1
|
|
thresh= 6.691E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.011E-18
|
|
|
|
iter # 13 total cpu time : 205.1 secs av.it.: 12.8
|
|
thresh= 2.003E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-18
|
|
|
|
iter # 14 total cpu time : 205.2 secs av.it.: 12.4
|
|
thresh= 1.435E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-19
|
|
|
|
iq = 7 iwann = 5 rPi_q = 0.01377428 0.00000000 uPi_q = 0.05093858 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 205.4 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 205.6 secs av.it.: 13.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 205.8 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 206.0 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11
|
|
|
|
iter # 5 total cpu time : 206.2 secs av.it.: 11.8
|
|
thresh= 3.304E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-12
|
|
|
|
iter # 6 total cpu time : 206.3 secs av.it.: 11.9
|
|
thresh= 1.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.238E-13
|
|
|
|
iter # 7 total cpu time : 206.5 secs av.it.: 12.8
|
|
thresh= 5.691E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.617E-14
|
|
|
|
iter # 8 total cpu time : 206.7 secs av.it.: 12.9
|
|
thresh= 1.271E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.323E-15
|
|
|
|
iter # 9 total cpu time : 206.9 secs av.it.: 13.0
|
|
thresh= 5.764E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.355E-15
|
|
|
|
iter # 10 total cpu time : 207.1 secs av.it.: 11.9
|
|
thresh= 4.852E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-16
|
|
|
|
iter # 11 total cpu time : 207.2 secs av.it.: 12.5
|
|
thresh= 1.124E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.496E-17
|
|
|
|
iter # 12 total cpu time : 207.4 secs av.it.: 12.1
|
|
thresh= 6.705E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.066E-18
|
|
|
|
iter # 13 total cpu time : 207.6 secs av.it.: 12.8
|
|
thresh= 2.016E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-18
|
|
|
|
iter # 14 total cpu time : 207.8 secs av.it.: 12.4
|
|
thresh= 1.473E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-19
|
|
|
|
iq = 7 iwann = 6 rPi_q = 0.01377428 0.00000000 uPi_q = 0.05093858 0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 208.0 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 208.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 208.3 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 208.5 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 208.7 secs av.it.: 11.5
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-12
|
|
|
|
iter # 6 total cpu time : 208.9 secs av.it.: 11.9
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-13
|
|
|
|
iter # 7 total cpu time : 209.1 secs av.it.: 12.8
|
|
thresh= 5.669E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-14
|
|
|
|
iter # 8 total cpu time : 209.2 secs av.it.: 12.8
|
|
thresh= 1.269E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-15
|
|
|
|
iter # 9 total cpu time : 209.4 secs av.it.: 13.1
|
|
thresh= 5.757E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.350E-15
|
|
|
|
iter # 10 total cpu time : 209.6 secs av.it.: 11.9
|
|
thresh= 4.848E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.266E-16
|
|
|
|
iter # 11 total cpu time : 209.8 secs av.it.: 12.5
|
|
thresh= 1.125E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-17
|
|
|
|
iter # 12 total cpu time : 210.0 secs av.it.: 12.2
|
|
thresh= 6.758E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.319E-18
|
|
|
|
iter # 13 total cpu time : 210.1 secs av.it.: 12.8
|
|
thresh= 2.078E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.601E-18
|
|
|
|
iter # 14 total cpu time : 210.3 secs av.it.: 12.4
|
|
thresh= 1.613E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.959E-19
|
|
|
|
iq = 7 iwann = 7 rPi_q = 0.01376306 -0.00000000 uPi_q = 0.05092817 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 210.5 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-07
|
|
|
|
iter # 2 total cpu time : 210.7 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-06
|
|
|
|
iter # 3 total cpu time : 210.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-09
|
|
|
|
iter # 4 total cpu time : 211.0 secs av.it.: 11.1
|
|
thresh= 5.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
|
|
|
|
iter # 5 total cpu time : 211.2 secs av.it.: 11.5
|
|
thresh= 3.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-12
|
|
|
|
iter # 6 total cpu time : 211.4 secs av.it.: 11.9
|
|
thresh= 1.518E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-13
|
|
|
|
iter # 7 total cpu time : 211.5 secs av.it.: 12.8
|
|
thresh= 5.670E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-14
|
|
|
|
iter # 8 total cpu time : 211.7 secs av.it.: 12.8
|
|
thresh= 1.269E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-15
|
|
|
|
iter # 9 total cpu time : 211.9 secs av.it.: 13.1
|
|
thresh= 5.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-15
|
|
|
|
iter # 10 total cpu time : 212.1 secs av.it.: 11.9
|
|
thresh= 4.850E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-16
|
|
|
|
iter # 11 total cpu time : 212.3 secs av.it.: 12.5
|
|
thresh= 1.125E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.584E-17
|
|
|
|
iter # 12 total cpu time : 212.4 secs av.it.: 12.2
|
|
thresh= 6.771E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.367E-18
|
|
|
|
iter # 13 total cpu time : 212.6 secs av.it.: 12.8
|
|
thresh= 2.090E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-18
|
|
|
|
iter # 14 total cpu time : 212.8 secs av.it.: 12.4
|
|
thresh= 1.635E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.977E-19
|
|
|
|
iq = 7 iwann = 8 rPi_q = 0.01376306 -0.00000000 uPi_q = 0.05092817 -0.00000000 SH_q = 0.03328113 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 213.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 213.2 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 213.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 213.5 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.271E-12
|
|
|
|
iter # 5 total cpu time : 213.7 secs av.it.: 11.9
|
|
thresh= 1.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.861E-13
|
|
|
|
iter # 6 total cpu time : 213.8 secs av.it.: 13.1
|
|
thresh= 6.972E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 214.0 secs av.it.: 12.2
|
|
thresh= 3.734E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-14
|
|
|
|
iter # 8 total cpu time : 214.2 secs av.it.: 13.0
|
|
thresh= 1.171E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-15
|
|
|
|
iter # 9 total cpu time : 214.4 secs av.it.: 12.4
|
|
thresh= 5.152E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-15
|
|
|
|
iter # 10 total cpu time : 214.6 secs av.it.: 12.1
|
|
thresh= 5.853E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.669E-17
|
|
|
|
iter # 11 total cpu time : 214.7 secs av.it.: 12.5
|
|
thresh= 6.058E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.598E-17
|
|
|
|
iter # 12 total cpu time : 214.9 secs av.it.: 12.4
|
|
thresh= 5.097E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-18
|
|
|
|
iter # 13 total cpu time : 215.1 secs av.it.: 12.4
|
|
thresh= 1.937E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.668E-19
|
|
|
|
iter # 14 total cpu time : 215.3 secs av.it.: 12.5
|
|
thresh= 9.310E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-19
|
|
|
|
iq = 7 iwann = 9 rPi_q = 0.00226612 0.00000000 uPi_q = 0.01187776 0.00000000 SH_q = 0.00951506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 215.5 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 215.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 215.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 216.0 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12
|
|
|
|
iter # 5 total cpu time : 216.1 secs av.it.: 12.1
|
|
thresh= 1.509E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.856E-13
|
|
|
|
iter # 6 total cpu time : 216.3 secs av.it.: 13.1
|
|
thresh= 6.969E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.390E-13
|
|
|
|
iter # 7 total cpu time : 216.5 secs av.it.: 12.2
|
|
thresh= 3.729E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-14
|
|
|
|
iter # 8 total cpu time : 216.7 secs av.it.: 13.0
|
|
thresh= 1.176E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.673E-15
|
|
|
|
iter # 9 total cpu time : 216.9 secs av.it.: 12.4
|
|
thresh= 5.170E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.455E-15
|
|
|
|
iter # 10 total cpu time : 217.0 secs av.it.: 12.1
|
|
thresh= 5.878E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.620E-17
|
|
|
|
iter # 11 total cpu time : 217.2 secs av.it.: 12.5
|
|
thresh= 6.017E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.573E-17
|
|
|
|
iter # 12 total cpu time : 217.4 secs av.it.: 12.4
|
|
thresh= 5.072E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.755E-18
|
|
|
|
iter # 13 total cpu time : 217.6 secs av.it.: 12.4
|
|
thresh= 1.938E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.818E-19
|
|
|
|
iter # 14 total cpu time : 217.8 secs av.it.: 12.5
|
|
thresh= 9.390E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-19
|
|
|
|
iq = 7 iwann = 10 rPi_q = 0.00223975 -0.00000000 uPi_q = 0.01185548 -0.00000000 SH_q = 0.00951504 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 217.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 218.1 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 218.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 218.5 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.271E-12
|
|
|
|
iter # 5 total cpu time : 218.6 secs av.it.: 11.9
|
|
thresh= 1.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.861E-13
|
|
|
|
iter # 6 total cpu time : 218.8 secs av.it.: 13.1
|
|
thresh= 6.972E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 219.0 secs av.it.: 12.2
|
|
thresh= 3.734E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-14
|
|
|
|
iter # 8 total cpu time : 219.2 secs av.it.: 13.0
|
|
thresh= 1.171E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-15
|
|
|
|
iter # 9 total cpu time : 219.4 secs av.it.: 12.4
|
|
thresh= 5.152E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.427E-15
|
|
|
|
iter # 10 total cpu time : 219.5 secs av.it.: 12.1
|
|
thresh= 5.854E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.676E-17
|
|
|
|
iter # 11 total cpu time : 219.7 secs av.it.: 12.6
|
|
thresh= 6.063E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-17
|
|
|
|
iter # 12 total cpu time : 219.9 secs av.it.: 12.4
|
|
thresh= 5.109E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.754E-18
|
|
|
|
iter # 13 total cpu time : 220.1 secs av.it.: 12.4
|
|
thresh= 1.938E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.655E-19
|
|
|
|
iter # 14 total cpu time : 220.2 secs av.it.: 12.5
|
|
thresh= 9.303E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.426E-19
|
|
|
|
iq = 7 iwann = 11 rPi_q = 0.00226613 0.00000000 uPi_q = 0.01187777 0.00000000 SH_q = 0.00951506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 220.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 220.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 220.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 220.9 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12
|
|
|
|
iter # 5 total cpu time : 221.1 secs av.it.: 12.1
|
|
thresh= 1.509E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.856E-13
|
|
|
|
iter # 6 total cpu time : 221.3 secs av.it.: 13.1
|
|
thresh= 6.969E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.390E-13
|
|
|
|
iter # 7 total cpu time : 221.5 secs av.it.: 12.2
|
|
thresh= 3.729E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-14
|
|
|
|
iter # 8 total cpu time : 221.7 secs av.it.: 12.9
|
|
thresh= 1.176E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-15
|
|
|
|
iter # 9 total cpu time : 221.8 secs av.it.: 12.4
|
|
thresh= 5.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.457E-15
|
|
|
|
iter # 10 total cpu time : 222.0 secs av.it.: 12.1
|
|
thresh= 5.880E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.633E-17
|
|
|
|
iter # 11 total cpu time : 222.2 secs av.it.: 12.6
|
|
thresh= 6.027E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-17
|
|
|
|
iter # 12 total cpu time : 222.4 secs av.it.: 12.4
|
|
thresh= 5.098E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.758E-18
|
|
|
|
iter # 13 total cpu time : 222.6 secs av.it.: 12.4
|
|
thresh= 1.939E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.790E-19
|
|
|
|
iter # 14 total cpu time : 222.7 secs av.it.: 12.5
|
|
thresh= 9.375E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-19
|
|
|
|
iq = 7 iwann = 12 rPi_q = 0.00223974 -0.00000000 uPi_q = 0.01185547 -0.00000000 SH_q = 0.00951504 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 222.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 223.1 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 223.3 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 223.4 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-12
|
|
|
|
iter # 5 total cpu time : 223.6 secs av.it.: 12.1
|
|
thresh= 1.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.821E-13
|
|
|
|
iter # 6 total cpu time : 223.8 secs av.it.: 13.1
|
|
thresh= 6.943E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-13
|
|
|
|
iter # 7 total cpu time : 224.0 secs av.it.: 12.2
|
|
thresh= 3.721E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-14
|
|
|
|
iter # 8 total cpu time : 224.2 secs av.it.: 13.0
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-15
|
|
|
|
iter # 9 total cpu time : 224.3 secs av.it.: 12.4
|
|
thresh= 5.164E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.447E-15
|
|
|
|
iter # 10 total cpu time : 224.5 secs av.it.: 12.1
|
|
thresh= 5.871E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.589E-17
|
|
|
|
iter # 11 total cpu time : 224.7 secs av.it.: 12.6
|
|
thresh= 5.991E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.537E-17
|
|
|
|
iter # 12 total cpu time : 224.9 secs av.it.: 12.4
|
|
thresh= 5.037E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.648E-18
|
|
|
|
iter # 13 total cpu time : 225.1 secs av.it.: 12.4
|
|
thresh= 1.910E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-19
|
|
|
|
iter # 14 total cpu time : 225.2 secs av.it.: 12.5
|
|
thresh= 9.158E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-19
|
|
|
|
iq = 7 iwann = 13 rPi_q = 0.00225315 -0.00000000 uPi_q = 0.01186613 -0.00000000 SH_q = 0.00951505 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 225.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 225.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 225.8 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 226.0 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-12
|
|
|
|
iter # 5 total cpu time : 226.1 secs av.it.: 12.1
|
|
thresh= 1.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.821E-13
|
|
|
|
iter # 6 total cpu time : 226.3 secs av.it.: 13.1
|
|
thresh= 6.943E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-13
|
|
|
|
iter # 7 total cpu time : 226.5 secs av.it.: 12.2
|
|
thresh= 3.721E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-14
|
|
|
|
iter # 8 total cpu time : 226.7 secs av.it.: 13.0
|
|
thresh= 1.174E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.667E-15
|
|
|
|
iter # 9 total cpu time : 226.9 secs av.it.: 12.4
|
|
thresh= 5.165E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.449E-15
|
|
|
|
iter # 10 total cpu time : 227.1 secs av.it.: 12.1
|
|
thresh= 5.873E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-17
|
|
|
|
iter # 11 total cpu time : 227.3 secs av.it.: 12.6
|
|
thresh= 5.999E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-17
|
|
|
|
iter # 12 total cpu time : 227.4 secs av.it.: 12.4
|
|
thresh= 5.058E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.650E-18
|
|
|
|
iter # 13 total cpu time : 227.6 secs av.it.: 12.4
|
|
thresh= 1.910E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.365E-19
|
|
|
|
iter # 14 total cpu time : 227.8 secs av.it.: 12.5
|
|
thresh= 9.146E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-19
|
|
|
|
iq = 7 iwann = 14 rPi_q = 0.00225315 -0.00000000 uPi_q = 0.01186612 -0.00000000 SH_q = 0.00951504 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 228.0 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 228.2 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 228.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 228.5 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.280E-12
|
|
|
|
iter # 5 total cpu time : 228.7 secs av.it.: 12.0
|
|
thresh= 1.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.869E-13
|
|
|
|
iter # 6 total cpu time : 228.9 secs av.it.: 13.1
|
|
thresh= 6.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 229.1 secs av.it.: 12.2
|
|
thresh= 3.733E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.392E-14
|
|
|
|
iter # 8 total cpu time : 229.2 secs av.it.: 13.0
|
|
thresh= 1.180E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.703E-15
|
|
|
|
iter # 9 total cpu time : 229.4 secs av.it.: 12.4
|
|
thresh= 5.199E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.501E-15
|
|
|
|
iter # 10 total cpu time : 229.6 secs av.it.: 12.1
|
|
thresh= 5.917E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.688E-17
|
|
|
|
iter # 11 total cpu time : 229.8 secs av.it.: 12.5
|
|
thresh= 6.073E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.722E-17
|
|
|
|
iter # 12 total cpu time : 230.0 secs av.it.: 12.4
|
|
thresh= 5.218E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.716E-18
|
|
|
|
iter # 13 total cpu time : 230.2 secs av.it.: 12.4
|
|
thresh= 1.928E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.484E-19
|
|
|
|
iter # 14 total cpu time : 230.3 secs av.it.: 12.5
|
|
thresh= 9.211E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-19
|
|
|
|
iq = 7 iwann = 15 rPi_q = 0.00224414 0.00000000 uPi_q = 0.01185979 0.00000000 SH_q = 0.00951504 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 230.5 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-08
|
|
|
|
iter # 2 total cpu time : 230.7 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 3 total cpu time : 230.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-10
|
|
|
|
iter # 4 total cpu time : 231.1 secs av.it.: 11.0
|
|
thresh= 3.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.280E-12
|
|
|
|
iter # 5 total cpu time : 231.2 secs av.it.: 12.0
|
|
thresh= 1.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.869E-13
|
|
|
|
iter # 6 total cpu time : 231.4 secs av.it.: 13.1
|
|
thresh= 6.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-13
|
|
|
|
iter # 7 total cpu time : 231.6 secs av.it.: 12.2
|
|
thresh= 3.733E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.392E-14
|
|
|
|
iter # 8 total cpu time : 231.8 secs av.it.: 13.0
|
|
thresh= 1.180E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.704E-15
|
|
|
|
iter # 9 total cpu time : 232.0 secs av.it.: 12.4
|
|
thresh= 5.200E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.501E-15
|
|
|
|
iter # 10 total cpu time : 232.2 secs av.it.: 12.1
|
|
thresh= 5.917E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.690E-17
|
|
|
|
iter # 11 total cpu time : 232.3 secs av.it.: 12.5
|
|
thresh= 6.074E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.726E-17
|
|
|
|
iter # 12 total cpu time : 232.5 secs av.it.: 12.4
|
|
thresh= 5.222E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.715E-18
|
|
|
|
iter # 13 total cpu time : 232.7 secs av.it.: 12.4
|
|
thresh= 1.928E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.480E-19
|
|
|
|
iter # 14 total cpu time : 232.9 secs av.it.: 12.6
|
|
thresh= 9.209E-12 alpha_mix = 0.700 |ddv_scf|^2 = 1.415E-19
|
|
|
|
iq = 7 iwann = 16 rPi_q = 0.00224414 0.00000000 uPi_q = 0.01185980 0.00000000 SH_q = 0.00951505 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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
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Sum 295 295 109 3287 3287 749
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|
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Using Slab Decomposition
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|
|
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Title:
|
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KCW Silicon screen
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|
|
|
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bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
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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
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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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/home/colonna_n/CODES/KCW_SOC/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
|
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Using radial grid of 1510 points, 10 beta functions with:
|
|
l(1) = 0
|
|
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
|
|
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 )
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|
|
|
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
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|
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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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
|
|
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 > 3.29 MB
|
|
|
|
Estimated total dynamical RAM > 13.16 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 16 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.6
|
|
|
|
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 8.7146 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 8.7146 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 8.7146 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 8.7146 8.7504
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/KCW_SOC/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 233.7 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 233.9 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 234.1 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 234.2 secs av.it.: 12.0
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 234.4 secs av.it.: 11.8
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.522E-13
|
|
|
|
iter # 6 total cpu time : 234.6 secs av.it.: 12.6
|
|
thresh= 8.076E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-14
|
|
|
|
iter # 7 total cpu time : 234.7 secs av.it.: 12.2
|
|
thresh= 1.172E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-15
|
|
|
|
iter # 8 total cpu time : 234.9 secs av.it.: 12.6
|
|
thresh= 3.745E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-17
|
|
|
|
iter # 9 total cpu time : 235.1 secs av.it.: 12.0
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.736E-18
|
|
|
|
iter # 10 total cpu time : 235.3 secs av.it.: 12.8
|
|
thresh= 1.654E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-19
|
|
|
|
iq = 8 iwann = 1 rPi_q = 0.00998928 0.00000000 uPi_q = 0.05952973 -0.00000000 SH_q = 0.03746746 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 235.5 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-06
|
|
|
|
iter # 2 total cpu time : 235.7 secs av.it.: 13.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05
|
|
|
|
iter # 3 total cpu time : 235.8 secs av.it.: 13.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-10
|
|
|
|
iter # 4 total cpu time : 236.0 secs av.it.: 12.0
|
|
thresh= 1.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-11
|
|
|
|
iter # 5 total cpu time : 236.2 secs av.it.: 11.9
|
|
thresh= 5.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.522E-13
|
|
|
|
iter # 6 total cpu time : 236.4 secs av.it.: 12.6
|
|
thresh= 8.076E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-14
|
|
|
|
iter # 7 total cpu time : 236.6 secs av.it.: 12.2
|
|
thresh= 1.172E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-15
|
|
|
|
iter # 8 total cpu time : 236.7 secs av.it.: 12.6
|
|
thresh= 3.745E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-17
|
|
|
|
iter # 9 total cpu time : 236.9 secs av.it.: 12.0
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.736E-18
|
|
|
|
iter # 10 total cpu time : 237.1 secs av.it.: 12.8
|
|
thresh= 1.654E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-19
|
|
|
|
iq = 8 iwann = 2 rPi_q = 0.00998929 0.00000000 uPi_q = 0.05952973 -0.00000000 SH_q = 0.03746746 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 237.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 237.5 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 237.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 237.8 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 238.0 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 238.2 secs av.it.: 12.8
|
|
thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.277E-15
|
|
|
|
iter # 7 total cpu time : 238.3 secs av.it.: 12.6
|
|
thresh= 7.923E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.328E-16
|
|
|
|
iter # 8 total cpu time : 238.5 secs av.it.: 11.9
|
|
thresh= 2.516E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.611E-16
|
|
|
|
iter # 9 total cpu time : 238.7 secs av.it.: 11.9
|
|
thresh= 1.900E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.832E-18
|
|
|
|
iter # 10 total cpu time : 238.9 secs av.it.: 12.8
|
|
thresh= 2.972E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.641E-19
|
|
|
|
iter # 11 total cpu time : 239.1 secs av.it.: 11.8
|
|
thresh= 8.741E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-20
|
|
|
|
iq = 8 iwann = 3 rPi_q = 0.02426801 0.00000000 uPi_q = 0.06482726 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 239.2 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 239.4 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 239.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 239.7 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.354E-12
|
|
|
|
iter # 5 total cpu time : 239.9 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-13
|
|
|
|
iter # 6 total cpu time : 240.1 secs av.it.: 12.8
|
|
thresh= 3.208E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.229E-15
|
|
|
|
iter # 7 total cpu time : 240.3 secs av.it.: 12.5
|
|
thresh= 7.892E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.831E-16
|
|
|
|
iter # 8 total cpu time : 240.5 secs av.it.: 12.8
|
|
thresh= 1.353E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.100E-16
|
|
|
|
iter # 9 total cpu time : 240.6 secs av.it.: 11.8
|
|
thresh= 2.258E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.331E-17
|
|
|
|
iter # 10 total cpu time : 240.8 secs av.it.: 12.8
|
|
thresh= 3.649E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.117E-19
|
|
|
|
iter # 11 total cpu time : 241.0 secs av.it.: 11.8
|
|
thresh= 8.436E-12 alpha_mix = 0.700 |ddv_scf|^2 = 4.187E-20
|
|
|
|
iq = 8 iwann = 4 rPi_q = 0.02426801 0.00000000 uPi_q = 0.06482726 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 241.2 secs av.it.: 13.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 241.4 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 241.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 241.7 secs av.it.: 11.5
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.352E-12
|
|
|
|
iter # 5 total cpu time : 241.9 secs av.it.: 11.8
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 242.1 secs av.it.: 12.8
|
|
thresh= 3.203E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.313E-15
|
|
|
|
iter # 7 total cpu time : 242.2 secs av.it.: 12.8
|
|
thresh= 7.946E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-15
|
|
|
|
iter # 8 total cpu time : 242.4 secs av.it.: 11.8
|
|
thresh= 3.227E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.665E-16
|
|
|
|
iter # 9 total cpu time : 242.6 secs av.it.: 12.2
|
|
thresh= 1.632E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.137E-18
|
|
|
|
iter # 10 total cpu time : 242.8 secs av.it.: 12.8
|
|
thresh= 2.853E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.553E-19
|
|
|
|
iter # 11 total cpu time : 242.9 secs av.it.: 12.0
|
|
thresh= 8.691E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.831E-20
|
|
|
|
iq = 8 iwann = 5 rPi_q = 0.02427832 0.00000000 uPi_q = 0.06483565 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 243.2 secs av.it.: 13.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 243.3 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 243.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 243.7 secs av.it.: 11.5
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.352E-12
|
|
|
|
iter # 5 total cpu time : 243.9 secs av.it.: 11.8
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 244.0 secs av.it.: 12.8
|
|
thresh= 3.203E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.289E-15
|
|
|
|
iter # 7 total cpu time : 244.2 secs av.it.: 12.8
|
|
thresh= 7.930E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.171E-16
|
|
|
|
iter # 8 total cpu time : 244.4 secs av.it.: 11.8
|
|
thresh= 2.858E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.094E-16
|
|
|
|
iter # 9 total cpu time : 244.6 secs av.it.: 12.2
|
|
thresh= 1.759E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.428E-18
|
|
|
|
iter # 10 total cpu time : 244.8 secs av.it.: 12.8
|
|
thresh= 2.903E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-19
|
|
|
|
iter # 11 total cpu time : 244.9 secs av.it.: 12.0
|
|
thresh= 8.710E-12 alpha_mix = 0.700 |ddv_scf|^2 = 3.149E-20
|
|
|
|
iq = 8 iwann = 6 rPi_q = 0.02427832 0.00000000 uPi_q = 0.06483565 0.00000000 SH_q = 0.04036068 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 245.1 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 245.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 245.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 245.6 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 245.8 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 246.0 secs av.it.: 12.8
|
|
thresh= 3.204E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.310E-15
|
|
|
|
iter # 7 total cpu time : 246.2 secs av.it.: 12.8
|
|
thresh= 7.944E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-15
|
|
|
|
iter # 8 total cpu time : 246.4 secs av.it.: 11.8
|
|
thresh= 3.216E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.671E-16
|
|
|
|
iter # 9 total cpu time : 246.6 secs av.it.: 12.2
|
|
thresh= 1.634E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.156E-18
|
|
|
|
iter # 10 total cpu time : 246.7 secs av.it.: 12.8
|
|
thresh= 2.856E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.561E-19
|
|
|
|
iter # 11 total cpu time : 246.9 secs av.it.: 12.0
|
|
thresh= 8.696E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.843E-20
|
|
|
|
iq = 8 iwann = 7 rPi_q = 0.02426663 0.00000000 uPi_q = 0.06482560 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 247.1 secs av.it.: 13.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
|
|
|
|
iter # 2 total cpu time : 247.3 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07
|
|
|
|
iter # 3 total cpu time : 247.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
|
|
|
|
iter # 4 total cpu time : 247.6 secs av.it.: 11.1
|
|
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-12
|
|
|
|
iter # 5 total cpu time : 247.8 secs av.it.: 11.6
|
|
thresh= 1.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 6 total cpu time : 248.0 secs av.it.: 12.8
|
|
thresh= 3.204E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.317E-15
|
|
|
|
iter # 7 total cpu time : 248.2 secs av.it.: 12.8
|
|
thresh= 7.948E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-15
|
|
|
|
iter # 8 total cpu time : 248.3 secs av.it.: 11.8
|
|
thresh= 3.312E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-16
|
|
|
|
iter # 9 total cpu time : 248.5 secs av.it.: 12.2
|
|
thresh= 1.605E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.093E-18
|
|
|
|
iter # 10 total cpu time : 248.7 secs av.it.: 12.8
|
|
thresh= 2.845E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.553E-19
|
|
|
|
iter # 11 total cpu time : 248.9 secs av.it.: 12.0
|
|
thresh= 8.691E-12 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-20
|
|
|
|
iq = 8 iwann = 8 rPi_q = 0.02426663 0.00000000 uPi_q = 0.06482560 0.00000000 SH_q = 0.04036068 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 9 spin = 1
|
|
|
|
iter # 1 total cpu time : 249.0 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 249.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 249.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.349E-12
|
|
|
|
iter # 4 total cpu time : 249.6 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.619E-13
|
|
|
|
iter # 5 total cpu time : 249.8 secs av.it.: 12.8
|
|
thresh= 6.016E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.094E-13
|
|
|
|
iter # 6 total cpu time : 249.9 secs av.it.: 11.9
|
|
thresh= 7.137E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.715E-14
|
|
|
|
iter # 7 total cpu time : 250.1 secs av.it.: 12.0
|
|
thresh= 2.391E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.169E-15
|
|
|
|
iter # 8 total cpu time : 250.3 secs av.it.: 12.0
|
|
thresh= 5.629E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-17
|
|
|
|
iter # 9 total cpu time : 250.4 secs av.it.: 12.5
|
|
thresh= 5.055E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.415E-18
|
|
|
|
iter # 10 total cpu time : 250.6 secs av.it.: 12.6
|
|
thresh= 1.848E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-20
|
|
|
|
iq = 8 iwann = 9 rPi_q = 0.01020515 -0.00000000 uPi_q = 0.03117252 -0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 10 spin = 1
|
|
|
|
iter # 1 total cpu time : 250.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 251.0 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 251.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 251.3 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.494E-12
|
|
|
|
iter # 5 total cpu time : 251.5 secs av.it.: 11.9
|
|
thresh= 1.579E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-13
|
|
|
|
iter # 6 total cpu time : 251.7 secs av.it.: 12.8
|
|
thresh= 5.124E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.031E-15
|
|
|
|
iter # 7 total cpu time : 251.9 secs av.it.: 12.9
|
|
thresh= 7.093E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.877E-16
|
|
|
|
iter # 8 total cpu time : 252.0 secs av.it.: 12.4
|
|
thresh= 2.208E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.786E-16
|
|
|
|
iter # 9 total cpu time : 252.2 secs av.it.: 12.4
|
|
thresh= 1.336E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.223E-17
|
|
|
|
iter # 10 total cpu time : 252.4 secs av.it.: 12.2
|
|
thresh= 5.678E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.780E-18
|
|
|
|
iter # 11 total cpu time : 252.6 secs av.it.: 12.0
|
|
thresh= 2.604E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.625E-19
|
|
|
|
iq = 8 iwann = 10 rPi_q = 0.00000283 -0.00000000 uPi_q = 0.00568626 -0.00000000 SH_q = 0.00612169 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 11 spin = 1
|
|
|
|
iter # 1 total cpu time : 252.7 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 252.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 253.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.349E-12
|
|
|
|
iter # 4 total cpu time : 253.3 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.625E-13
|
|
|
|
iter # 5 total cpu time : 253.4 secs av.it.: 12.8
|
|
thresh= 6.021E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.113E-13
|
|
|
|
iter # 6 total cpu time : 253.6 secs av.it.: 11.9
|
|
thresh= 7.150E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.696E-14
|
|
|
|
iter # 7 total cpu time : 253.8 secs av.it.: 12.0
|
|
thresh= 2.387E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.169E-15
|
|
|
|
iter # 8 total cpu time : 254.0 secs av.it.: 12.1
|
|
thresh= 5.629E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-17
|
|
|
|
iter # 9 total cpu time : 254.1 secs av.it.: 12.5
|
|
thresh= 5.055E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.414E-18
|
|
|
|
iter # 10 total cpu time : 254.3 secs av.it.: 12.6
|
|
thresh= 1.848E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-20
|
|
|
|
iq = 8 iwann = 11 rPi_q = 0.01020515 -0.00000000 uPi_q = 0.03117253 -0.00000000 SH_q = 0.01954975 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 12 spin = 1
|
|
|
|
iter # 1 total cpu time : 254.5 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-08
|
|
|
|
iter # 2 total cpu time : 254.7 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-07
|
|
|
|
iter # 3 total cpu time : 254.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.027E-10
|
|
|
|
iter # 4 total cpu time : 255.0 secs av.it.: 11.8
|
|
thresh= 2.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.494E-12
|
|
|
|
iter # 5 total cpu time : 255.2 secs av.it.: 12.0
|
|
thresh= 1.579E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-13
|
|
|
|
iter # 6 total cpu time : 255.4 secs av.it.: 12.8
|
|
thresh= 5.124E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.032E-15
|
|
|
|
iter # 7 total cpu time : 255.6 secs av.it.: 12.9
|
|
thresh= 7.093E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.884E-16
|
|
|
|
iter # 8 total cpu time : 255.8 secs av.it.: 12.4
|
|
thresh= 2.210E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-16
|
|
|
|
iter # 9 total cpu time : 255.9 secs av.it.: 12.2
|
|
thresh= 1.338E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-17
|
|
|
|
iter # 10 total cpu time : 256.1 secs av.it.: 12.1
|
|
thresh= 5.674E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.785E-18
|
|
|
|
iter # 11 total cpu time : 256.3 secs av.it.: 12.0
|
|
thresh= 2.605E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.624E-19
|
|
|
|
iq = 8 iwann = 12 rPi_q = 0.00000283 -0.00000000 uPi_q = 0.00568626 -0.00000000 SH_q = 0.00612169 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 13 spin = 1
|
|
|
|
iter # 1 total cpu time : 256.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 256.6 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 256.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.353E-12
|
|
|
|
iter # 4 total cpu time : 257.0 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-13
|
|
|
|
iter # 5 total cpu time : 257.2 secs av.it.: 12.8
|
|
thresh= 6.024E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.127E-13
|
|
|
|
iter # 6 total cpu time : 257.3 secs av.it.: 11.9
|
|
thresh= 7.161E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.695E-14
|
|
|
|
iter # 7 total cpu time : 257.5 secs av.it.: 12.1
|
|
thresh= 2.386E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.163E-15
|
|
|
|
iter # 8 total cpu time : 257.7 secs av.it.: 12.1
|
|
thresh= 5.624E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-17
|
|
|
|
iter # 9 total cpu time : 257.9 secs av.it.: 12.5
|
|
thresh= 5.095E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.486E-18
|
|
|
|
iter # 10 total cpu time : 258.0 secs av.it.: 12.6
|
|
thresh= 1.867E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-20
|
|
|
|
iq = 8 iwann = 13 rPi_q = 0.01019284 0.00000000 uPi_q = 0.03116157 0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 14 spin = 1
|
|
|
|
iter # 1 total cpu time : 258.2 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 258.4 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 258.6 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.352E-12
|
|
|
|
iter # 4 total cpu time : 258.7 secs av.it.: 11.8
|
|
thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.615E-13
|
|
|
|
iter # 5 total cpu time : 258.9 secs av.it.: 12.8
|
|
thresh= 6.012E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.086E-13
|
|
|
|
iter # 6 total cpu time : 259.1 secs av.it.: 11.9
|
|
thresh= 7.132E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.737E-14
|
|
|
|
iter # 7 total cpu time : 259.3 secs av.it.: 12.1
|
|
thresh= 2.395E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.163E-15
|
|
|
|
iter # 8 total cpu time : 259.4 secs av.it.: 12.1
|
|
thresh= 5.624E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-17
|
|
|
|
iter # 9 total cpu time : 259.6 secs av.it.: 12.5
|
|
thresh= 5.095E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.486E-18
|
|
|
|
iter # 10 total cpu time : 259.8 secs av.it.: 12.6
|
|
thresh= 1.867E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-20
|
|
|
|
iq = 8 iwann = 14 rPi_q = 0.01019284 0.00000000 uPi_q = 0.03116155 0.00000000 SH_q = 0.01954973 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 15 spin = 1
|
|
|
|
iter # 1 total cpu time : 260.0 secs av.it.: 12.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 260.1 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 260.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.366E-12
|
|
|
|
iter # 4 total cpu time : 260.5 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.648E-13
|
|
|
|
iter # 5 total cpu time : 260.7 secs av.it.: 12.8
|
|
thresh= 6.040E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.168E-13
|
|
|
|
iter # 6 total cpu time : 260.9 secs av.it.: 11.9
|
|
thresh= 7.189E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.759E-14
|
|
|
|
iter # 7 total cpu time : 261.0 secs av.it.: 12.0
|
|
thresh= 2.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-15
|
|
|
|
iter # 8 total cpu time : 261.2 secs av.it.: 12.1
|
|
thresh= 5.635E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-17
|
|
|
|
iter # 9 total cpu time : 261.4 secs av.it.: 12.5
|
|
thresh= 5.117E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.529E-18
|
|
|
|
iter # 10 total cpu time : 261.6 secs av.it.: 12.6
|
|
thresh= 1.878E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-20
|
|
|
|
iq = 8 iwann = 15 rPi_q = 0.01018135 0.00000000 uPi_q = 0.03115281 -0.00000000 SH_q = 0.01954973 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 16 spin = 1
|
|
|
|
iter # 1 total cpu time : 261.8 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07
|
|
|
|
iter # 2 total cpu time : 261.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-07
|
|
|
|
iter # 3 total cpu time : 262.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.366E-12
|
|
|
|
iter # 4 total cpu time : 262.3 secs av.it.: 11.8
|
|
thresh= 3.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.650E-13
|
|
|
|
iter # 5 total cpu time : 262.5 secs av.it.: 12.8
|
|
thresh= 6.041E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.172E-13
|
|
|
|
iter # 6 total cpu time : 262.6 secs av.it.: 11.9
|
|
thresh= 7.192E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.755E-14
|
|
|
|
iter # 7 total cpu time : 262.8 secs av.it.: 12.0
|
|
thresh= 2.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-15
|
|
|
|
iter # 8 total cpu time : 263.0 secs av.it.: 12.1
|
|
thresh= 5.635E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-17
|
|
|
|
iter # 9 total cpu time : 263.1 secs av.it.: 12.4
|
|
thresh= 5.116E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.529E-18
|
|
|
|
iter # 10 total cpu time : 263.3 secs av.it.: 12.6
|
|
thresh= 1.878E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-20
|
|
|
|
iq = 8 iwann = 16 rPi_q = 0.01018135 0.00000000 uPi_q = 0.03115282 -0.00000000 SH_q = 0.01954974 0.00000000
|
|
|
|
|
|
INFO: LR CALCULATION ... DONE
|
|
|
|
|
|
|
|
|
|
|
|
iwann = 1 relaxed = 0.12822463 unrelaxed = 0.41955549 alpha = 0.30562018 self Hartree = 0.27287315
|
|
|
|
iwann = 2 relaxed = 0.12822473 unrelaxed = 0.41955549 alpha = 0.30562044 self Hartree = 0.27287316
|
|
|
|
iwann = 3 relaxed = 0.12823042 unrelaxed = 0.41956372 alpha = 0.30562799 self Hartree = 0.27287315
|
|
|
|
iwann = 4 relaxed = 0.12823043 unrelaxed = 0.41956372 alpha = 0.30562802 self Hartree = 0.27287315
|
|
|
|
iwann = 5 relaxed = 0.12831161 unrelaxed = 0.41963320 alpha = 0.30577087 self Hartree = 0.27287315
|
|
|
|
iwann = 6 relaxed = 0.12831161 unrelaxed = 0.41963320 alpha = 0.30577086 self Hartree = 0.27287315
|
|
|
|
iwann = 7 relaxed = 0.12821748 unrelaxed = 0.41955010 alpha = 0.30560707 self Hartree = 0.27287315
|
|
|
|
iwann = 8 relaxed = 0.12821744 unrelaxed = 0.41955011 alpha = 0.30560699 self Hartree = 0.27287316
|
|
|
|
iwann = 9 relaxed = 0.03121891 unrelaxed = 0.12981837 alpha = 0.24048147 self Hartree = 0.09535603
|
|
|
|
iwann = 10 relaxed = 0.03099440 unrelaxed = 0.12963104 alpha = 0.23909709 self Hartree = 0.09535599
|
|
|
|
iwann = 11 relaxed = 0.03121894 unrelaxed = 0.12981844 alpha = 0.24048153 self Hartree = 0.09535607
|
|
|
|
iwann = 12 relaxed = 0.03099437 unrelaxed = 0.12963099 alpha = 0.23909689 self Hartree = 0.09535596
|
|
|
|
iwann = 13 relaxed = 0.03110223 unrelaxed = 0.12972068 alpha = 0.23976311 self Hartree = 0.09535601
|
|
|
|
iwann = 14 relaxed = 0.03110222 unrelaxed = 0.12972060 alpha = 0.23976315 self Hartree = 0.09535596
|
|
|
|
iwann = 15 relaxed = 0.03101450 unrelaxed = 0.12965262 alpha = 0.23921227 self Hartree = 0.09535602
|
|
|
|
iwann = 16 relaxed = 0.03101450 unrelaxed = 0.12965266 alpha = 0.23921225 self Hartree = 0.09535605
|
|
|
|
|
|
|
|
|
|
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] = 0.005464 -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] = 0.033482 -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] = 0.999421 -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] = -0.005464 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] = -0.033482 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] = -0.999421 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] = -0.006325 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] = 0.003723 -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] = 0.999970 -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] = 0.006325 -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] = -0.003723 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] = -0.999970 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] = -0.007776 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] = 0.014881 -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] = 0.999856 -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] = 0.007776 -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] = -0.014881 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] = -0.999856 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] = -0.005025 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] = 0.012176 -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] = 0.999910 -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] = 0.005025 -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] = -0.012176 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] = -0.999910 0.000000
|
|
iwann= 8 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 9 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 9 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 9 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.327317 -0.000000
|
|
iwann= 9 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 9 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.050508 -0.000000
|
|
iwann= 9 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 9 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.943558 -0.000000
|
|
iwann= 9 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 10 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 10 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 10 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.674224 -0.000000
|
|
iwann= 10 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 10 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.307699 -0.000000
|
|
iwann= 10 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 10 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.671368 -0.000000
|
|
iwann= 10 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 11 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 11 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 11 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.327317 0.000000
|
|
iwann= 11 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 11 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.050508 0.000000
|
|
iwann= 11 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 11 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.943558 0.000000
|
|
iwann= 11 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 12 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 12 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 12 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.674224 0.000000
|
|
iwann= 12 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 12 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.307699 0.000000
|
|
iwann= 12 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 12 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.671368 0.000000
|
|
iwann= 12 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 13 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 13 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 13 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.248395 -0.000000
|
|
iwann= 13 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
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iwann= 13 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.700888 0.000000
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iwann= 13 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
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iwann= 13 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.668613 -0.000000
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iwann= 13 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
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iwann= 14 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
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iwann= 14 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
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iwann= 14 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.248395 0.000000
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iwann= 14 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
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iwann= 14 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.700888 -0.000000
|
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iwann= 14 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
|
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iwann= 14 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.668613 0.000000
|
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iwann= 14 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
|
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iwann= 15 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
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iwann= 15 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
|
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iwann= 15 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.067295 -0.000000
|
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iwann= 15 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
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iwann= 15 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.499050 0.000000
|
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iwann= 15 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
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iwann= 15 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.863950 -0.000000
|
|
iwann= 15 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 16 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 16 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
|
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iwann= 16 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.067295 0.000000
|
|
iwann= 16 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
|
|
iwann= 16 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.499050 -0.000000
|
|
iwann= 16 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
|
|
iwann= 16 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.863950 0.000000
|
|
iwann= 16 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
|
|
|
|
init_run : 0.03s CPU 0.04s WALL ( 8 calls)
|
|
electrons : 4.07s CPU 4.27s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 240 calls)
|
|
wfcinit:wfcr : 0.33s CPU 0.35s WALL ( 240 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
hinit0 : 0.02s CPU 0.03s WALL ( 8 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.06s CPU 4.27s WALL ( 8 calls)
|
|
v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
v_xc : 0.00s CPU 0.01s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.80s CPU 0.88s WALL ( 23536 calls)
|
|
cegterg : 2.83s CPU 2.97s WALL ( 240 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.51s CPU 0.54s WALL ( 2790 calls)
|
|
cegterg:over : 0.15s CPU 0.16s WALL ( 2550 calls)
|
|
cegterg:upda : 0.04s CPU 0.05s WALL ( 2550 calls)
|
|
cegterg:last : 0.02s CPU 0.02s WALL ( 930 calls)
|
|
h_psi : 183.77s CPU 199.28s WALL ( 327086 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 2550 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 8.46s CPU 9.18s WALL ( 327086 calls)
|
|
vloc_psi : 152.59s CPU 165.51s WALL ( 327086 calls)
|
|
add_vuspsi : 21.27s CPU 23.04s WALL ( 327086 calls)
|
|
|
|
General routines
|
|
calbec : 15.22s CPU 16.53s WALL ( 651142 calls)
|
|
fft : 0.08s CPU 0.09s WALL ( 4431 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 2304 calls)
|
|
fftw : 120.97s CPU 131.30s WALL (11091888 calls)
|
|
davcio : 1.82s CPU 2.07s WALL ( 130432 calls)
|
|
|
|
Parallel routines
|
|
|
|
KCW : 4m 2.58s CPU 4m23.35s WALL
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
|
|
solve_linter : 238.16s CPU 258.58s WALL ( 128 calls)
|
|
kcw_run_nscf : 4.19s CPU 4.43s WALL ( 8 calls)
|
|
|
|
solve_linter : 238.16s CPU 258.58s WALL ( 128 calls)
|
|
ortho : 0.47s CPU 0.52s WALL ( 23296 calls)
|
|
cgsolve : 204.78s CPU 222.13s WALL ( 23296 calls)
|
|
incdrhoscf : 15.75s CPU 17.06s WALL ( 23296 calls)
|
|
0.00s GPU ( 23296 calls)
|
|
dv_of_drho : 0.22s CPU 0.24s WALL ( 1456 calls)
|
|
mix_pot : 1.12s CPU 1.32s WALL ( 1456 calls)
|
|
|
|
|
|
cgsolve : 204.78s CPU 222.13s WALL ( 23296 calls)
|
|
ch_psi : 199.39s CPU 216.27s WALL ( 324056 calls)
|
|
|
|
ch_psi : 199.39s CPU 216.27s WALL ( 324056 calls)
|
|
h_psi : 183.77s CPU 199.28s WALL ( 327086 calls)
|
|
last : 15.55s CPU 16.86s WALL ( 324056 calls)
|
|
|
|
h_psi : 183.77s CPU 199.28s WALL ( 327086 calls)
|
|
add_vuspsi : 21.27s CPU 23.04s WALL ( 327086 calls)
|
|
|
|
incdrhoscf : 15.75s CPU 17.06s WALL ( 23296 calls)
|
|
0.00s GPU ( 23296 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 15.22s CPU 16.53s WALL ( 651142 calls)
|
|
fft : 0.08s CPU 0.09s WALL ( 4431 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 2304 calls)
|
|
fftw : 120.97s CPU 131.30s WALL (11091888 calls)
|
|
davcio : 1.82s CPU 2.07s WALL ( 130432 calls)
|
|
|
|
|
|
KCW : 4m 2.58s CPU 4m23.35s WALL
|
|
|
|
|
|
This run was terminated on: 13:37:18 5Mar2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|