mirror of https://gitlab.com/QEF/q-e.git
2134 lines
103 KiB
Plaintext
2134 lines
103 KiB
Plaintext
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Program turboMAGNON v.7.0 starts on 1Jun2022 at 15:33:42
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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542 MiB available memory on the printing compute node when the environment starts
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Reading xml data from directory:
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/scratch/obaseggi/q-e-develop/tempdir/Fe.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 129 129 55 959 959 249
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Using Slab Decomposition
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Check: negative core charge= -0.006143
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Reading collected, re-writing distributed wavefunctions
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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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-------------------------------------------------------------------------
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Please cite this project as:
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T. Gorni, I. Timrov, and S. Baroni,
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Spin dynamics from time-dependent density functional perturbation theory,
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Eur. Phys. J. B 91, 249 (2018).
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-------------------------------------------------------------------------
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Using the TDDFT approximation.
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Using the non-Hermitian Lanczos algorithm.
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---------------------------- NSCF calculation ----------------------------
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 129 129 55 959 959 249
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Using Slab Decomposition
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bravais-lattice index = 3
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lattice parameter (alat) = 5.4060 a.u.
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unit-cell volume = 78.9947 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 24
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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 without spin-orbit
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celldm(1)= 5.406000 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 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/scratch/obaseggi/q-e-develop/pseudo/Fe.lda-pseudoDojo.UPF
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MD5 check sum: b1fb9d3cb1d156aba92c681262384fac
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Pseudo is Norm-conserving + core correction, Zval = 16.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1408 points, 6 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) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Fe 16.00 55.85000 Fe( 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 84 Gaussian smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
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k( 2) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0000000
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k( 3) = ( -0.1000000 -0.1000000 0.0000000), wk = 0.0000000
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k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
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k( 5) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0000000
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k( 6) = ( -0.1000000 -0.1000000 0.0000000), wk = 0.0000000
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k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
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k( 8) = ( 0.1000000 -0.2333333 0.3333333), wk = 0.0000000
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k( 9) = ( -0.1000000 -0.4333333 0.3333333), wk = 0.0000000
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k( 10) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370
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k( 11) = ( 0.1000000 0.4333333 -0.3333333), wk = 0.0000000
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k( 12) = ( -0.1000000 0.2333333 -0.3333333), wk = 0.0000000
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k( 13) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
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k( 14) = ( -0.2333333 0.4333333 0.0000000), wk = 0.0000000
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k( 15) = ( -0.4333333 0.2333333 0.0000000), wk = 0.0000000
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k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370
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k( 17) = ( 0.4333333 -0.2333333 0.0000000), wk = 0.0000000
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k( 18) = ( 0.2333333 -0.4333333 0.0000000), wk = 0.0000000
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k( 19) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 20) = ( -0.2333333 0.1000000 0.3333333), wk = 0.0000000
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k( 21) = ( -0.4333333 -0.1000000 0.3333333), wk = 0.0000000
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k( 22) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 23) = ( 0.4333333 0.1000000 -0.3333333), wk = 0.0000000
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k( 24) = ( 0.2333333 -0.1000000 -0.3333333), wk = 0.0000000
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k( 25) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0370370
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k( 26) = ( -0.2333333 0.7666667 -0.3333333), wk = 0.0000000
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k( 27) = ( -0.4333333 0.5666667 -0.3333333), wk = 0.0000000
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k( 28) = ( 0.3333333 -0.6666667 0.3333333), wk = 0.0370370
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k( 29) = ( 0.4333333 -0.5666667 0.3333333), wk = 0.0000000
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k( 30) = ( 0.2333333 -0.7666667 0.3333333), wk = 0.0000000
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k( 31) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 32) = ( 0.4333333 0.1000000 0.3333333), wk = 0.0000000
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k( 33) = ( 0.2333333 -0.1000000 0.3333333), wk = 0.0000000
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k( 34) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 35) = ( -0.2333333 0.1000000 -0.3333333), wk = 0.0000000
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k( 36) = ( -0.4333333 -0.1000000 -0.3333333), wk = 0.0000000
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k( 37) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0370370
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k( 38) = ( 0.4333333 -0.2333333 0.6666667), wk = 0.0000000
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k( 39) = ( 0.2333333 -0.4333333 0.6666667), wk = 0.0000000
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k( 40) = ( -0.3333333 0.3333333 -0.6666667), wk = 0.0370370
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k( 41) = ( -0.2333333 0.4333333 -0.6666667), wk = 0.0000000
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k( 42) = ( -0.4333333 0.2333333 -0.6666667), wk = 0.0000000
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k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
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k( 44) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0000000
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k( 45) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0000000
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k( 46) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0370370
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k( 47) = ( -0.2333333 -0.2333333 0.0000000), wk = 0.0000000
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k( 48) = ( -0.4333333 -0.4333333 0.0000000), wk = 0.0000000
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k( 49) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
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k( 50) = ( 0.1000000 0.4333333 0.3333333), wk = 0.0000000
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k( 51) = ( -0.1000000 0.2333333 0.3333333), wk = 0.0000000
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k( 52) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0370370
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k( 53) = ( 0.1000000 -0.2333333 -0.3333333), wk = 0.0000000
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k( 54) = ( -0.1000000 -0.4333333 -0.3333333), wk = 0.0000000
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k( 55) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370
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k( 56) = ( 0.1000000 0.1000000 0.6666667), wk = 0.0000000
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k( 57) = ( -0.1000000 -0.1000000 0.6666667), wk = 0.0000000
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k( 58) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0370370
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k( 59) = ( 0.1000000 0.1000000 -0.6666667), wk = 0.0000000
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k( 60) = ( -0.1000000 -0.1000000 -0.6666667), wk = 0.0000000
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k( 61) = ( 0.0000000 0.6666667 -0.0000000), wk = 0.0370370
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k( 62) = ( 0.1000000 0.7666667 -0.0000000), wk = 0.0000000
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k( 63) = ( -0.1000000 0.5666667 -0.0000000), wk = 0.0000000
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k( 64) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0370370
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k( 65) = ( 0.1000000 -0.5666667 0.0000000), wk = 0.0000000
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k( 66) = ( -0.1000000 -0.7666667 0.0000000), wk = 0.0000000
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k( 67) = ( 0.6666667 -0.3333333 0.3333333), wk = 0.0370370
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k( 68) = ( 0.7666667 -0.2333333 0.3333333), wk = 0.0000000
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k( 69) = ( 0.5666667 -0.4333333 0.3333333), wk = 0.0000000
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k( 70) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0370370
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k( 71) = ( -0.5666667 0.4333333 -0.3333333), wk = 0.0000000
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k( 72) = ( -0.7666667 0.2333333 -0.3333333), wk = 0.0000000
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k( 73) = ( 0.6666667 -0.6666667 0.6666667), wk = 0.0370370
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k( 74) = ( 0.7666667 -0.5666667 0.6666667), wk = 0.0000000
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k( 75) = ( 0.5666667 -0.7666667 0.6666667), wk = 0.0000000
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k( 76) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370
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k( 77) = ( -0.5666667 0.7666667 -0.6666667), wk = 0.0000000
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k( 78) = ( -0.7666667 0.5666667 -0.6666667), wk = 0.0000000
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k( 79) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.0370370
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k( 80) = ( 0.7666667 0.1000000 -0.0000000), wk = 0.0000000
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k( 81) = ( 0.5666667 -0.1000000 -0.0000000), wk = 0.0000000
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k( 82) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370
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k( 83) = ( -0.5666667 0.1000000 0.0000000), wk = 0.0000000
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k( 84) = ( -0.7666667 -0.1000000 0.0000000), wk = 0.0000000
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Dense grid: 959 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.85 MB
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Check: negative core charge= -0.006143
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The potential is recalculated from file :
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/scratch/obaseggi/q-e-develop/tempdir/tmp_magnons/Fe.save/charge-density
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Starting wfcs are 20 atomic + 4 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-11, avg # of iterations = 14.2
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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 ( 135 PWs) bands (ev):
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-106.6032-106.0270 -52.0241 -52.0241 -52.0241 -51.1418 -51.1418 -51.1418
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8.7625 9.3306 16.6971 16.6971 16.6971 17.8095 17.8095 17.8095
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22.7544 22.7544 23.8961 23.8961 44.0658 44.0658 44.0658 44.5032
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k = 0.1000 0.1000 0.0000 ( 127 PWs) bands (ev):
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-106.5323-105.9531 -51.4223 -50.8961 -50.5329 -50.0006 -47.6846 -46.7506
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9.2548 9.8239 17.0206 18.1243 19.0325 19.3753 20.1363 20.4852
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23.0953 23.8390 24.2042 24.9720 44.2042 44.2616 44.6512 44.7077
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k =-0.1000-0.1000 0.0000 ( 127 PWs) bands (ev):
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-106.5323-105.9531 -51.4223 -50.8961 -50.5329 -50.0006 -47.6846 -46.7506
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9.2548 9.8239 17.0206 18.1243 19.0325 19.3753 20.1363 20.4852
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23.0953 23.8390 24.2042 24.9720 44.2042 44.2616 44.6512 44.7077
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k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev):
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-106.6032-106.0270 -52.0241 -52.0241 -52.0241 -51.1418 -51.1418 -51.1418
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8.7625 9.3306 16.6971 16.6971 16.6971 17.8095 17.8095 17.8095
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22.7544 22.7544 23.8961 23.8961 44.0658 44.0658 44.0658 44.5032
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k = 0.1000 0.1000 0.0000 ( 127 PWs) bands (ev):
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-106.5323-105.9531 -51.4223 -50.8961 -50.5329 -50.0006 -47.6846 -46.7506
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9.2548 9.8239 17.0206 18.1243 19.0325 19.3753 20.1363 20.4852
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23.0953 23.8390 24.2042 24.9720 44.2042 44.2616 44.6512 44.7077
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k =-0.1000-0.1000 0.0000 ( 127 PWs) bands (ev):
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-106.5323-105.9531 -51.4223 -50.8961 -50.5329 -50.0006 -47.6846 -46.7506
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9.2548 9.8239 17.0206 18.1243 19.0325 19.3753 20.1363 20.4852
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23.0953 23.8390 24.2042 24.9720 44.2042 44.2616 44.6512 44.7077
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k = 0.0000-0.3333 0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k = 0.1000-0.2333 0.3333 ( 118 PWs) bands (ev):
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-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
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12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
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24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
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k =-0.1000-0.4333 0.3333 ( 119 PWs) bands (ev):
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-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
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14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
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23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
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k = 0.0000 0.3333-0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k = 0.1000 0.4333-0.3333 ( 119 PWs) bands (ev):
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-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
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14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
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23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
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k =-0.1000 0.2333-0.3333 ( 118 PWs) bands (ev):
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-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
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12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
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24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
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k =-0.3333 0.3333 0.0000 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k =-0.2333 0.4333 0.0000 ( 120 PWs) bands (ev):
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-106.5123-105.9320 -49.9563 -49.0498 -48.1938 -47.8455 -47.2628 -46.9099
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13.4011 14.0335 18.1839 19.2374 19.6884 20.5455 22.0338 23.1168
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23.4659 24.6218 24.9799 26.1333 33.7265 34.5159 40.7428 41.2795
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k =-0.4333 0.2333 0.0000 ( 120 PWs) bands (ev):
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-106.5123-105.9320 -49.9563 -49.0498 -48.1938 -47.8455 -47.2628 -46.9099
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13.4011 14.0335 18.1839 19.2374 19.6884 20.5455 22.0338 23.1168
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23.4659 24.6218 24.9799 26.1333 33.7265 34.5159 40.7428 41.2795
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k = 0.3333-0.3333 0.0000 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k = 0.4333-0.2333 0.0000 ( 120 PWs) bands (ev):
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-106.5123-105.9320 -49.9563 -49.0498 -48.1938 -47.8455 -47.2628 -46.9099
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13.4011 14.0335 18.1839 19.2374 19.6884 20.5455 22.0338 23.1168
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23.4659 24.6218 24.9799 26.1333 33.7265 34.5159 40.7428 41.2795
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k = 0.2333-0.4333 0.0000 ( 120 PWs) bands (ev):
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-106.5123-105.9320 -49.9563 -49.0498 -48.1938 -47.8455 -47.2628 -46.9099
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13.4011 14.0335 18.1839 19.2374 19.6884 20.5455 22.0338 23.1168
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23.4659 24.6218 24.9799 26.1333 33.7265 34.5159 40.7428 41.2795
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k =-0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k =-0.2333 0.1000 0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k =-0.4333-0.1000 0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k = 0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.4333 0.1000-0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k = 0.2333-0.1000-0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k =-0.3333 0.6667-0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.2333 0.7667-0.3333 ( 117 PWs) bands (ev):
|
|
|
|
-106.4927-105.9119 -48.5231 -48.1088 -47.7125 -47.5969 -47.1754 -46.7765
|
|
16.9361 17.7347 18.2609 18.5028 19.0932 19.3962 24.0932 24.6520
|
|
25.2007 25.7175 27.5039 28.5521 29.9665 30.8143 33.0810 33.9230
|
|
|
|
k =-0.4333 0.5667-0.3333 ( 123 PWs) bands (ev):
|
|
|
|
-106.5036-105.9236 -49.9648 -49.0577 -49.0194 -48.7588 -48.0984 -47.8372
|
|
17.1013 17.9516 17.9803 18.8606 18.9867 19.7728 22.7844 22.8786
|
|
23.9348 24.0000 26.0356 26.9566 29.4375 30.3841 32.7662 33.5627
|
|
|
|
k = 0.3333-0.6667 0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.4333-0.5667 0.3333 ( 123 PWs) bands (ev):
|
|
|
|
-106.5036-105.9236 -49.9648 -49.0577 -49.0194 -48.7588 -48.0984 -47.8372
|
|
17.1013 17.9516 17.9803 18.8606 18.9867 19.7728 22.7844 22.8786
|
|
23.9348 24.0000 26.0356 26.9566 29.4375 30.3841 32.7662 33.5627
|
|
|
|
k = 0.2333-0.7667 0.3333 ( 117 PWs) bands (ev):
|
|
|
|
-106.4927-105.9119 -48.5231 -48.1088 -47.7125 -47.5969 -47.1754 -46.7765
|
|
16.9361 17.7347 18.2609 18.5028 19.0932 19.3962 24.0932 24.6520
|
|
25.2007 25.7175 27.5039 28.5521 29.9665 30.8143 33.0810 33.9230
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.4333 0.1000 0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k = 0.2333-0.1000 0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k =-0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k =-0.2333 0.1000-0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k =-0.4333-0.1000-0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k = 0.3333-0.3333 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.4333-0.2333 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k = 0.2333-0.4333 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k =-0.3333 0.3333-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.2333 0.4333-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k =-0.4333 0.2333-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k = 0.3333 0.3333-0.0000 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.4333 0.4333-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.4801-105.8984 -48.3033 -47.7465 -47.3720 -47.0471 -46.8152 -46.1023
|
|
14.5870 15.3221 18.7182 19.7332 20.2307 20.8191 23.5975 23.7853
|
|
24.7757 24.8853 27.0587 28.2911 29.5501 30.5459 38.6239 39.0539
|
|
|
|
k = 0.2333 0.2333-0.0000 ( 121 PWs) bands (ev):
|
|
|
|
-106.5082-105.9277 -50.2329 -49.3314 -48.7185 -47.7957 -47.0955 -46.1526
|
|
11.1949 11.7736 18.0455 19.1120 19.6375 20.6456 22.3423 23.0703
|
|
23.4450 23.9201 24.2015 25.0598 39.3242 40.0382 42.3647 42.8576
|
|
|
|
k =-0.3333-0.3333 0.0000 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k =-0.2333-0.2333 0.0000 ( 121 PWs) bands (ev):
|
|
|
|
-106.5082-105.9277 -50.2329 -49.3314 -48.7185 -47.7957 -47.0955 -46.1526
|
|
11.1949 11.7736 18.0455 19.1120 19.6375 20.6456 22.3423 23.0703
|
|
23.4450 23.9201 24.2015 25.0598 39.3242 40.0382 42.3647 42.8576
|
|
|
|
k =-0.4333-0.4333 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.4801-105.8984 -48.3033 -47.7465 -47.3720 -47.0471 -46.8152 -46.1023
|
|
14.5870 15.3221 18.7182 19.7332 20.2307 20.8191 23.5975 23.7853
|
|
24.7757 24.8853 27.0587 28.2911 29.5501 30.5459 38.6239 39.0539
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.1000 0.4333 0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k =-0.1000 0.2333 0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k = 0.0000-0.3333-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.1000-0.2333-0.3333 ( 118 PWs) bands (ev):
|
|
|
|
-106.4851-105.9036 -49.4509 -48.5383 -47.9540 -47.0226 -46.7772 -45.8286
|
|
12.4909 13.0850 18.4640 19.5061 19.5076 20.4482 22.4362 23.5451
|
|
24.2829 24.9653 25.4273 26.1154 36.1736 36.9122 41.0307 41.5994
|
|
|
|
k =-0.1000-0.4333-0.3333 ( 119 PWs) bands (ev):
|
|
|
|
-106.4972-105.9165 -49.1824 -48.2680 -48.1420 -47.7528 -47.2098 -46.8163
|
|
14.1886 14.8701 18.1179 19.1371 19.7278 20.4796 22.7182 23.7110
|
|
23.8435 24.8681 26.3581 27.5480 31.0679 31.9256 39.0816 39.6113
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.1000 0.1000 0.6667 ( 119 PWs) bands (ev):
|
|
|
|
-106.5279-105.9485 -49.8513 -48.9391 -48.7698 -47.8456 -47.6987 -46.7593
|
|
15.9053 16.6691 18.2468 19.1234 20.0860 21.0958 22.8890 23.6370
|
|
23.8411 24.6877 25.3698 26.5089 32.2707 33.0568 34.9776 35.7357
|
|
|
|
k =-0.1000-0.1000 0.6667 ( 119 PWs) bands (ev):
|
|
|
|
-106.5279-105.9485 -49.8513 -48.9391 -48.7698 -47.8456 -47.6987 -46.7593
|
|
15.9053 16.6691 18.2468 19.1234 20.0860 21.0958 22.8890 23.6370
|
|
23.8411 24.6877 25.3698 26.5089 32.2707 33.0568 34.9776 35.7357
|
|
|
|
k = 0.0000 0.0000-0.6667 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.1000 0.1000-0.6667 ( 119 PWs) bands (ev):
|
|
|
|
-106.5279-105.9485 -49.8513 -48.9391 -48.7698 -47.8456 -47.6987 -46.7593
|
|
15.9053 16.6691 18.2468 19.1234 20.0860 21.0958 22.8890 23.6370
|
|
23.8411 24.6877 25.3698 26.5089 32.2707 33.0568 34.9776 35.7357
|
|
|
|
k =-0.1000-0.1000-0.6667 ( 119 PWs) bands (ev):
|
|
|
|
-106.5279-105.9485 -49.8513 -48.9391 -48.7698 -47.8456 -47.6987 -46.7593
|
|
15.9053 16.6691 18.2468 19.1234 20.0860 21.0958 22.8890 23.6370
|
|
23.8411 24.6877 25.3698 26.5089 32.2707 33.0568 34.9776 35.7357
|
|
|
|
k = 0.0000 0.6667-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.1000 0.7667-0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.5252-105.9456 -48.4886 -48.4689 -47.5579 -47.5381 -47.4367 -46.4957
|
|
16.8601 17.4273 17.6425 18.2963 23.0482 23.2970 24.1262 24.2555
|
|
25.0165 26.2250 26.4541 27.3460 31.6627 32.4157 32.9454 33.6254
|
|
|
|
k =-0.1000 0.5667-0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.4856-105.9042 -48.4096 -47.5763 -47.4824 -47.1240 -46.6369 -46.1788
|
|
15.2905 15.9129 19.3144 20.2100 21.5556 21.9036 22.6008 22.9586
|
|
23.3828 24.4018 24.4236 25.5385 34.8706 35.6240 39.0064 39.7519
|
|
|
|
k = 0.0000-0.6667 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.1000-0.5667 0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.4856-105.9042 -48.4096 -47.5763 -47.4824 -47.1240 -46.6369 -46.1788
|
|
15.2905 15.9129 19.3144 20.2100 21.5556 21.9036 22.6008 22.9586
|
|
23.3828 24.4018 24.4236 25.5385 34.8706 35.6240 39.0064 39.7519
|
|
|
|
k =-0.1000-0.7667 0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.5252-105.9456 -48.4886 -48.4689 -47.5579 -47.5381 -47.4367 -46.4957
|
|
16.8601 17.4273 17.6425 18.2963 23.0482 23.2970 24.1262 24.2555
|
|
25.0165 26.2250 26.4541 27.3460 31.6627 32.4157 32.9454 33.6254
|
|
|
|
k = 0.6667-0.3333 0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.7667-0.2333 0.3333 ( 117 PWs) bands (ev):
|
|
|
|
-106.4927-105.9119 -48.5231 -48.1088 -47.7125 -47.5969 -47.1754 -46.7765
|
|
16.9361 17.7347 18.2609 18.5028 19.0932 19.3962 24.0932 24.6520
|
|
25.2007 25.7175 27.5039 28.5521 29.9665 30.8143 33.0810 33.9230
|
|
|
|
k = 0.5667-0.4333 0.3333 ( 123 PWs) bands (ev):
|
|
|
|
-106.5036-105.9236 -49.9648 -49.0577 -49.0194 -48.7588 -48.0984 -47.8372
|
|
17.1013 17.9516 17.9803 18.8606 18.9867 19.7728 22.7844 22.8786
|
|
23.9348 24.0000 26.0356 26.9566 29.4375 30.3841 32.7662 33.5627
|
|
|
|
k =-0.6667 0.3333-0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.5667 0.4333-0.3333 ( 123 PWs) bands (ev):
|
|
|
|
-106.5036-105.9236 -49.9648 -49.0577 -49.0194 -48.7588 -48.0984 -47.8372
|
|
17.1013 17.9516 17.9803 18.8606 18.9867 19.7728 22.7844 22.8786
|
|
23.9348 24.0000 26.0356 26.9566 29.4375 30.3841 32.7662 33.5627
|
|
|
|
k =-0.7667 0.2333-0.3333 ( 117 PWs) bands (ev):
|
|
|
|
-106.4927-105.9119 -48.5231 -48.1088 -47.7125 -47.5969 -47.1754 -46.7765
|
|
16.9361 17.7347 18.2609 18.5028 19.0932 19.3962 24.0932 24.6520
|
|
25.2007 25.7175 27.5039 28.5521 29.9665 30.8143 33.0810 33.9230
|
|
|
|
k = 0.6667-0.6667 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.7667-0.5667 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k = 0.5667-0.7667 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.5667 0.7667-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k =-0.7667 0.5667-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5128-105.9330 -49.7063 -49.1402 -48.7969 -48.4282 -48.2199 -47.5010
|
|
15.8755 16.6833 18.0932 19.0145 19.1077 19.8902 22.7091 23.0714
|
|
23.8314 24.1438 27.1439 28.2644 28.6691 29.5429 34.3111 35.0855
|
|
|
|
k = 0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.7667 0.1000-0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.5252-105.9456 -48.4886 -48.4689 -47.5579 -47.5381 -47.4367 -46.4957
|
|
16.8601 17.4273 17.6425 18.2963 23.0482 23.2970 24.1262 24.2555
|
|
25.0165 26.2250 26.4541 27.3460 31.6627 32.4157 32.9454 33.6254
|
|
|
|
k = 0.5667-0.1000-0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.4856-105.9042 -48.4096 -47.5763 -47.4824 -47.1240 -46.6369 -46.1788
|
|
15.2905 15.9129 19.3144 20.2100 21.5556 21.9036 22.6008 22.9586
|
|
23.3828 24.4018 24.4236 25.5385 34.8706 35.6240 39.0064 39.7519
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k =-0.5667 0.1000 0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.4856-105.9042 -48.4096 -47.5763 -47.4824 -47.1240 -46.6369 -46.1788
|
|
15.2905 15.9129 19.3144 20.2100 21.5556 21.9036 22.6008 22.9586
|
|
23.3828 24.4018 24.4236 25.5385 34.8706 35.6240 39.0064 39.7519
|
|
|
|
k =-0.7667-0.1000 0.0000 ( 115 PWs) bands (ev):
|
|
|
|
-106.5252-105.9456 -48.4886 -48.4689 -47.5579 -47.5381 -47.4367 -46.4957
|
|
16.8601 17.4273 17.6425 18.2963 23.0482 23.2970 24.1262 24.2555
|
|
25.0165 26.2250 26.4541 27.3460 31.6627 32.4157 32.9454 33.6254
|
|
|
|
the Fermi energy is 24.1850 ev
|
|
(compare with: 24.1850 eV, computed in scf)
|
|
|
|
Writing all to output data dir /scratch/obaseggi/q-e-develop/tempdir/tmp_magnons/Fe.save/
|
|
|
|
|
|
|
|
bravais-lattice index = 3
|
|
lattice parameter (a_0) = 5.4060 a.u.
|
|
unit-cell volume = 78.9947 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
Noncollinear calculation without spin-orbit
|
|
|
|
celldm(1)= 5.40600 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of a_0)
|
|
a(1) = ( 0.5000 0.5000 0.5000 )
|
|
a(2) = ( -0.5000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 -0.5000 0.5000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
|
b(1) = ( 1.0000 0.0000 1.0000 )
|
|
b(2) = ( -1.0000 1.0000 0.0000 )
|
|
b(3) = ( 0.0000 -1.0000 1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (a_0 units)
|
|
1 Fe 55.8500 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
No symmetry!
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
Time Reversal 0
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 59.2219 ( 959 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 84 Gaussian smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
|
|
k( 2) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.1000000 -0.1000000 0.0000000), wk = 0.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
|
|
k( 5) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0000000
|
|
k( 6) = ( -0.1000000 -0.1000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 8) = ( 0.1000000 -0.2333333 0.3333333), wk = 0.0000000
|
|
k( 9) = ( -0.1000000 -0.4333333 0.3333333), wk = 0.0000000
|
|
k( 10) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370
|
|
k( 11) = ( 0.1000000 0.4333333 -0.3333333), wk = 0.0000000
|
|
k( 12) = ( -0.1000000 0.2333333 -0.3333333), wk = 0.0000000
|
|
k( 13) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
|
|
k( 14) = ( -0.2333333 0.4333333 0.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.4333333 0.2333333 0.0000000), wk = 0.0000000
|
|
k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370
|
|
k( 17) = ( 0.4333333 -0.2333333 0.0000000), wk = 0.0000000
|
|
k( 18) = ( 0.2333333 -0.4333333 0.0000000), wk = 0.0000000
|
|
k( 19) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370
|
|
k( 20) = ( -0.2333333 0.1000000 0.3333333), wk = 0.0000000
|
|
k( 21) = ( -0.4333333 -0.1000000 0.3333333), wk = 0.0000000
|
|
k( 22) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370
|
|
k( 23) = ( 0.4333333 0.1000000 -0.3333333), wk = 0.0000000
|
|
k( 24) = ( 0.2333333 -0.1000000 -0.3333333), wk = 0.0000000
|
|
k( 25) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0370370
|
|
k( 26) = ( -0.2333333 0.7666667 -0.3333333), wk = 0.0000000
|
|
k( 27) = ( -0.4333333 0.5666667 -0.3333333), wk = 0.0000000
|
|
k( 28) = ( 0.3333333 -0.6666667 0.3333333), wk = 0.0370370
|
|
k( 29) = ( 0.4333333 -0.5666667 0.3333333), wk = 0.0000000
|
|
k( 30) = ( 0.2333333 -0.7666667 0.3333333), wk = 0.0000000
|
|
k( 31) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
|
|
k( 32) = ( 0.4333333 0.1000000 0.3333333), wk = 0.0000000
|
|
k( 33) = ( 0.2333333 -0.1000000 0.3333333), wk = 0.0000000
|
|
k( 34) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
|
|
k( 35) = ( -0.2333333 0.1000000 -0.3333333), wk = 0.0000000
|
|
k( 36) = ( -0.4333333 -0.1000000 -0.3333333), wk = 0.0000000
|
|
k( 37) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0370370
|
|
k( 38) = ( 0.4333333 -0.2333333 0.6666667), wk = 0.0000000
|
|
k( 39) = ( 0.2333333 -0.4333333 0.6666667), wk = 0.0000000
|
|
k( 40) = ( -0.3333333 0.3333333 -0.6666667), wk = 0.0370370
|
|
k( 41) = ( -0.2333333 0.4333333 -0.6666667), wk = 0.0000000
|
|
k( 42) = ( -0.4333333 0.2333333 -0.6666667), wk = 0.0000000
|
|
k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
|
|
k( 44) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0000000
|
|
k( 45) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0000000
|
|
k( 46) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0370370
|
|
k( 47) = ( -0.2333333 -0.2333333 0.0000000), wk = 0.0000000
|
|
k( 48) = ( -0.4333333 -0.4333333 0.0000000), wk = 0.0000000
|
|
k( 49) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
|
|
k( 50) = ( 0.1000000 0.4333333 0.3333333), wk = 0.0000000
|
|
k( 51) = ( -0.1000000 0.2333333 0.3333333), wk = 0.0000000
|
|
k( 52) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0370370
|
|
k( 53) = ( 0.1000000 -0.2333333 -0.3333333), wk = 0.0000000
|
|
k( 54) = ( -0.1000000 -0.4333333 -0.3333333), wk = 0.0000000
|
|
k( 55) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370
|
|
k( 56) = ( 0.1000000 0.1000000 0.6666667), wk = 0.0000000
|
|
k( 57) = ( -0.1000000 -0.1000000 0.6666667), wk = 0.0000000
|
|
k( 58) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0370370
|
|
k( 59) = ( 0.1000000 0.1000000 -0.6666667), wk = 0.0000000
|
|
k( 60) = ( -0.1000000 -0.1000000 -0.6666667), wk = 0.0000000
|
|
k( 61) = ( 0.0000000 0.6666667 -0.0000000), wk = 0.0370370
|
|
k( 62) = ( 0.1000000 0.7666667 -0.0000000), wk = 0.0000000
|
|
k( 63) = ( -0.1000000 0.5666667 -0.0000000), wk = 0.0000000
|
|
k( 64) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0370370
|
|
k( 65) = ( 0.1000000 -0.5666667 0.0000000), wk = 0.0000000
|
|
k( 66) = ( -0.1000000 -0.7666667 0.0000000), wk = 0.0000000
|
|
k( 67) = ( 0.6666667 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 68) = ( 0.7666667 -0.2333333 0.3333333), wk = 0.0000000
|
|
k( 69) = ( 0.5666667 -0.4333333 0.3333333), wk = 0.0000000
|
|
k( 70) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0370370
|
|
k( 71) = ( -0.5666667 0.4333333 -0.3333333), wk = 0.0000000
|
|
k( 72) = ( -0.7666667 0.2333333 -0.3333333), wk = 0.0000000
|
|
k( 73) = ( 0.6666667 -0.6666667 0.6666667), wk = 0.0370370
|
|
k( 74) = ( 0.7666667 -0.5666667 0.6666667), wk = 0.0000000
|
|
k( 75) = ( 0.5666667 -0.7666667 0.6666667), wk = 0.0000000
|
|
k( 76) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370
|
|
k( 77) = ( -0.5666667 0.7666667 -0.6666667), wk = 0.0000000
|
|
k( 78) = ( -0.7666667 0.5666667 -0.6666667), wk = 0.0000000
|
|
k( 79) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.0370370
|
|
k( 80) = ( 0.7666667 0.1000000 -0.0000000), wk = 0.0000000
|
|
k( 81) = ( 0.5666667 -0.1000000 -0.0000000), wk = 0.0000000
|
|
k( 82) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 83) = ( -0.5666667 0.1000000 0.0000000), wk = 0.0000000
|
|
k( 84) = ( -0.7666667 -0.1000000 0.0000000), wk = 0.0000000
|
|
|
|
PseudoPot. # 1 for Fe read from file:
|
|
/scratch/obaseggi/q-e-develop/pseudo/Fe.lda-pseudoDojo.UPF
|
|
MD5 check sum: b1fb9d3cb1d156aba92c681262384fac
|
|
Pseudo is Norm-conserving + core correction, Zval = 16.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1408 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
|
|
magnon calculation, n_ipol = 1 n_op = 3
|
|
|
|
LANCZOS LINEAR-RESPONSE SPECTRUM CALCULATION
|
|
|
|
Number of Lanczos iterations = 150
|
|
|
|
Starting Lanczos loop 2
|
|
|
|
Lanczos iteration: 1
|
|
alpha(00000001)= -0.00000000065487 -0.00000000001481
|
|
beta (00000001)= 1.43719674943942
|
|
gamma(00000001)= 1.43719674943942 0.00000000000000
|
|
z1= 1 0.164200730371449E-13 0.116941221513946E+01
|
|
z1= 2 0.298245032782831E-09 0.191571983237872E-15
|
|
z1= 3 -0.167858819813219E-10 -0.271720667590426E-03
|
|
|
|
Lanczos iteration: 2
|
|
alpha(00000002)= 0.00000000142739 0.00000000017356
|
|
beta (00000002)= 3.74070259104898
|
|
gamma(00000002)= 3.74070259104899 0.00000000003580
|
|
z1= 1 0.274348356012109E-09 0.206443467003345E-09
|
|
z1= 2 -0.441278369470810E+00 -0.708775211449463E-10
|
|
z1= 3 0.163828317253196E-05 0.478328931438819E-09
|
|
|
|
Lanczos iteration: 3
|
|
alpha(00000003)= -0.00000000472132 -0.00000000021558
|
|
beta (00000003)= 19.35306071969810
|
|
gamma(00000003)= 19.35306071969810 -0.00000000001770
|
|
z1= 1 0.151474176284480E-10 -0.202205736887758E+00
|
|
z1= 2 -0.150592865055203E-09 0.145848285867025E-10
|
|
z1= 3 -0.392980839073355E-10 0.469819926165393E-04
|
|
|
|
Lanczos iteration: 4
|
|
alpha(00000004)= 0.00000001109527 0.00000000028668
|
|
beta (00000004)= 8.26984295042280
|
|
gamma(00000004)= 8.26984295042280 -0.00000000018237
|
|
z1= 1 -0.931081851971764E-09 -0.245949186852227E-09
|
|
z1= 2 0.421541669033907E+00 0.153911319171909E-09
|
|
z1= 3 -0.411375419805700E-05 -0.126159995847374E-08
|
|
|
|
Lanczos iteration: 5
|
|
alpha(00000005)= 0.00000001824150 -0.00000000025720
|
|
beta (00000005)= 12.57088157738452
|
|
gamma(00000005)= 12.57088157738452 0.00000000059758
|
|
z1= 1 -0.548046206177369E-10 0.967190155397382E-01
|
|
z1= 2 -0.197618401948530E-09 -0.151560786990541E-09
|
|
z1= 3 0.176702324178507E-09 -0.224697906860849E-04
|
|
|
|
Lanczos iteration: 6
|
|
alpha(00000006)= -0.00000002138533 -0.00000000019431
|
|
beta (00000006)= 13.04461301758347
|
|
gamma(00000006)= 13.04461301758347 -0.00000000072188
|
|
z1= 1 0.999256045358301E-09 0.203409910212705E-09
|
|
z1= 2 -0.316906366800569E+00 -0.128895536649199E-09
|
|
z1= 3 0.424844970235171E-05 0.121251149204440E-08
|
|
|
|
Lanczos iteration: 7
|
|
alpha(00000007)= 0.00000003278082 0.00000000027383
|
|
beta (00000007)= 12.83656215959638
|
|
gamma(00000007)= 12.83656215959638 0.00000000014998
|
|
z1= 1 -0.500961854018139E-10 -0.102470338631425E+00
|
|
z1= 2 -0.378882308949631E-09 0.732460446111120E-10
|
|
z1= 3 -0.151451656926839E-09 0.238072288657921E-04
|
|
|
|
Lanczos iteration: 8
|
|
alpha(00000008)= -0.00000000255932 -0.00000000063978
|
|
beta (00000008)= 15.58575987283728
|
|
gamma(00000008)= 15.58575987283728 -0.00000000007375
|
|
z1= 1 -0.946996313259256E-09 0.121430417126698E-10
|
|
z1= 2 0.218444634021087E+00 0.602360777723383E-10
|
|
z1= 3 -0.371666707539902E-05 -0.637923368275460E-09
|
|
|
|
Lanczos iteration: 9
|
|
alpha(00000009)= -0.00000002110471 0.00000000078128
|
|
beta (00000009)= 16.80419527206680
|
|
gamma(00000009)= 16.80419527206680 -0.00000000010368
|
|
z1= 1 0.835231388037639E-10 0.107424205908065E+00
|
|
z1= 2 0.554333675885582E-09 0.648646792153524E-10
|
|
z1= 3 0.718608552757663E-10 -0.249595895159483E-04
|
|
|
|
Lanczos iteration: 10
|
|
alpha(00000010)= -0.00000001029568 -0.00000000010922
|
|
beta (00000010)= 11.11934416236107
|
|
gamma(00000010)= 11.11934416236107 0.00000000034864
|
|
z1= 1 0.150896935840847E-08 0.234142705305687E-09
|
|
z1= 2 -0.290638552085369E+00 0.219797563926106E-10
|
|
z1= 3 0.590828279533836E-05 0.474101136803938E-09
|
|
|
|
Lanczos iteration: 11
|
|
alpha(00000011)= 0.00000000358542 0.00000000010295
|
|
beta (00000011)= 13.41541622847890
|
|
gamma(00000011)= 13.41541622847890 0.00000000061887
|
|
z1= 1 -0.298072557724249E-10 -0.881490665352068E-01
|
|
z1= 2 -0.730864850817482E-09 0.355298124464874E-10
|
|
z1= 3 0.987734563419420E-10 0.204809108046186E-04
|
|
|
|
Lanczos iteration: 12
|
|
alpha(00000012)= 0.00000000528911 -0.00000000047856
|
|
beta (00000012)= 13.76031735237631
|
|
gamma(00000012)= 13.76031735237631 -0.00000000093981
|
|
z1= 1 -0.150095084806154E-08 -0.316460355045522E-09
|
|
z1= 2 0.263909550444868E+00 -0.109368118753521E-10
|
|
z1= 3 -0.599018523659758E-05 -0.215666134786030E-09
|
|
|
|
Lanczos iteration: 13
|
|
alpha(00000013)= 0.00000002130429 0.00000000073816
|
|
beta (00000013)= 13.65343627306852
|
|
gamma(00000013)= 13.65343627306852 0.00000000077063
|
|
z1= 1 -0.167192282201229E-10 0.578007596879996E-01
|
|
z1= 2 0.536926351795385E-09 -0.228392130861326E-10
|
|
z1= 3 -0.528854225312025E-10 -0.134266130050768E-04
|
|
|
|
Lanczos iteration: 14
|
|
alpha(00000014)= -0.00000000481955 -0.00000000091415
|
|
beta (00000014)= 12.76921901425394
|
|
gamma(00000014)= 12.76921901425394 0.00000000005589
|
|
z1= 1 0.155119013612772E-08 0.285220993497632E-09
|
|
z1= 2 -0.261456802079100E+00 0.355233134983875E-11
|
|
z1= 3 0.666166530795883E-05 -0.108672195812682E-09
|
|
|
|
Lanczos iteration: 15
|
|
alpha(00000015)= 0.00000003546383 0.00000000031828
|
|
beta (00000015)= 15.23528683701572
|
|
gamma(00000015)= 15.23528683701572 -0.00000000071405
|
|
z1= 1 0.177050882349109E-09 -0.459479717453473E-01
|
|
z1= 2 -0.541705671693125E-09 0.634644291983324E-10
|
|
z1= 3 -0.146778259236548E-09 0.106722028222237E-04
|
|
|
|
Lanczos iteration: 16
|
|
alpha(00000016)= -0.00000004075611 0.00000000019037
|
|
beta (00000016)= 15.39248091723181
|
|
gamma(00000016)= 15.39248091723181 0.00000000026838
|
|
z1= 1 -0.152423628490657E-08 0.363404269919593E-11
|
|
z1= 2 0.245561953331746E+00 0.108768427845681E-09
|
|
z1= 3 -0.685838564474314E-05 0.171240530729319E-09
|
|
|
|
Lanczos iteration: 17
|
|
alpha(00000017)= 0.00000000639365 -0.00000000009953
|
|
beta (00000017)= 13.00242190799104
|
|
gamma(00000017)= 13.00242190799104 0.00000000002662
|
|
z1= 1 -0.145950509298525E-09 0.736991294028918E-01
|
|
z1= 2 0.145900946955501E-08 -0.149678720969942E-09
|
|
z1= 3 0.356599307454678E-09 -0.171213578792671E-04
|
|
|
|
Lanczos iteration: 18
|
|
alpha(00000018)= -0.00000000539960 0.00000000002506
|
|
beta (00000018)= 13.14878255037189
|
|
gamma(00000018)= 13.14878255037189 0.00000000029106
|
|
z1= 1 0.161665157262081E-08 0.159290569355154E-09
|
|
z1= 2 -0.228744910439574E+00 -0.784792260564036E-10
|
|
z1= 3 0.715032700107712E-05 0.580832199230004E-10
|
|
|
|
Lanczos iteration: 19
|
|
alpha(00000019)= -0.00000001699514 0.00000000036560
|
|
beta (00000019)= 12.47237531575783
|
|
gamma(00000019)= 12.47237531575783 -0.00000000049172
|
|
z1= 1 0.162674148370681E-09 -0.741346329408597E-01
|
|
z1= 2 -0.168545094913586E-08 0.314459339344154E-09
|
|
z1= 3 -0.365161047344396E-09 0.172234978126624E-04
|
|
|
|
Lanczos iteration: 20
|
|
alpha(00000020)= 0.00000004257559 -0.00000000069217
|
|
beta (00000020)= 13.78860750251084
|
|
gamma(00000020)= 13.78860750251084 0.00000000116227
|
|
z1= 1 -0.154949438498857E-08 -0.394849220173806E-09
|
|
z1= 2 0.197669942946598E+00 -0.904285755905106E-11
|
|
z1= 3 -0.662207591598527E-05 -0.236785887163805E-10
|
|
|
|
Lanczos iteration: 21
|
|
alpha(00000021)= -0.00000000572485 0.00000000033248
|
|
beta (00000021)= 15.07696203574981
|
|
gamma(00000021)= 15.07696203574981 -0.00000000104519
|
|
z1= 1 -0.213819223528980E-09 0.656815179004863E-01
|
|
z1= 2 0.978891539672060E-09 -0.308143560679423E-09
|
|
z1= 3 0.218467894801565E-09 -0.152587242306653E-04
|
|
|
|
Lanczos iteration: 22
|
|
alpha(00000022)= -0.00000000199199 0.00000000018589
|
|
beta (00000022)= 14.52282955454350
|
|
gamma(00000022)= 14.52282955454350 0.00000000020320
|
|
z1= 1 0.178642380338535E-08 0.132465405547236E-09
|
|
z1= 2 -0.198010972558039E+00 -0.690294604167547E-10
|
|
z1= 3 0.722745213714776E-05 -0.178254019455869E-09
|
|
|
|
Lanczos iteration: 23
|
|
alpha(00000023)= -0.00000001509019 -0.00000000057965
|
|
beta (00000023)= 13.98854582141280
|
|
gamma(00000023)= 13.98854582141280 -0.00000000013915
|
|
z1= 1 0.276276801731204E-09 -0.683817229928288E-01
|
|
z1= 2 -0.971920277467947E-09 0.274743795931201E-09
|
|
z1= 3 -0.133809834449467E-09 0.158851397156653E-04
|
|
|
|
Lanczos iteration: 24
|
|
alpha(00000024)= 0.00000001411654 0.00000000095065
|
|
beta (00000024)= 13.37469561691161
|
|
gamma(00000024)= 13.37469561691161 -0.00000000000686
|
|
z1= 1 -0.201690272010934E-08 0.271067344516246E-09
|
|
z1= 2 0.198153803935680E+00 0.118227788623753E-09
|
|
z1= 3 -0.791965658700743E-05 0.336879336011109E-09
|
|
|
|
Lanczos iteration: 25
|
|
alpha(00000025)= -0.00000000130903 -0.00000000077394
|
|
beta (00000025)= 13.43288628795242
|
|
gamma(00000025)= 13.43288628795242 0.00000000021700
|
|
z1= 1 -0.239597752998351E-09 0.692890649164812E-01
|
|
z1= 2 0.786590255088962E-09 -0.262352334619261E-09
|
|
z1= 3 -0.113480519694725E-10 -0.160962152243542E-04
|
|
|
|
Lanczos iteration: 26
|
|
alpha(00000026)= 0.00000001640409 0.00000000035192
|
|
beta (00000026)= 13.01787791086774
|
|
gamma(00000026)= 13.01787791086774 0.00000000091920
|
|
z1= 1 0.210661717954293E-08 -0.332132095982288E-09
|
|
z1= 2 -0.195360904856865E+00 -0.755619818254406E-10
|
|
z1= 3 0.827039956000733E-05 -0.404692791968921E-10
|
|
|
|
Lanczos iteration: 27
|
|
alpha(00000027)= -0.00000002611575 -0.00000000057279
|
|
beta (00000027)= 14.42040612603788
|
|
gamma(00000027)= 14.42040612603788 -0.00000000015953
|
|
z1= 1 0.144372919898920E-09 -0.652407531587078E-01
|
|
z1= 2 -0.393949831483113E-09 0.244689479168347E-09
|
|
z1= 3 0.101738189943710E-09 0.151563266911876E-04
|
|
|
|
Lanczos iteration: 28
|
|
alpha(00000028)= 0.00000001904861 0.00000000008008
|
|
beta (00000028)= 14.35684867795857
|
|
gamma(00000028)= 14.35684867795857 -0.00000000006138
|
|
z1= 1 -0.207512746167047E-08 0.117704572678195E-09
|
|
z1= 2 0.190702067099377E+00 0.324972428120993E-11
|
|
z1= 3 -0.838496623871443E-05 -0.274848652152550E-09
|
|
|
|
Lanczos iteration: 29
|
|
alpha(00000029)= -0.00000000086383 -0.00000000008938
|
|
beta (00000029)= 14.99803373427185
|
|
gamma(00000029)= 14.99803373427185 -0.00000000078668
|
|
z1= 1 0.221963898645951E-10 0.630053770811559E-01
|
|
z1= 2 0.776448272098499E-10 -0.233782815905290E-09
|
|
z1= 3 -0.132499335934724E-09 -0.146367831829627E-04
|
|
|
|
Lanczos iteration: 30
|
|
alpha(00000030)= -0.00000000877878 0.00000000074286
|
|
beta (00000030)= 13.34923505941970
|
|
gamma(00000030)= 13.34923505941970 -0.00000000002375
|
|
z1= 1 0.225315177993868E-08 -0.570520890526651E-10
|
|
z1= 2 -0.210185072161552E+00 0.424460014300580E-10
|
|
z1= 3 0.954963423539499E-05 0.191959373614542E-09
|
|
|
|
Lanczos iteration: 31
|
|
alpha(00000031)= 0.00000001223850 -0.00000000033256
|
|
beta (00000031)= 13.38030771028462
|
|
gamma(00000031)= 13.38030771028462 -0.00000000002381
|
|
z1= 1 -0.985822383097245E-10 -0.571200846504180E-01
|
|
z1= 2 0.682128618590934E-10 0.112388755543349E-09
|
|
z1= 3 0.244242101896095E-09 0.132683213918127E-04
|
|
|
|
Lanczos iteration: 32
|
|
alpha(00000032)= -0.00000002518183 0.00000000064922
|
|
beta (00000032)= 13.46744593360650
|
|
gamma(00000032)= 13.46744593360650 0.00000000047391
|
|
z1= 1 -0.214285894727758E-08 0.113607382111095E-09
|
|
z1= 2 0.205072885772221E+00 0.168288275194267E-10
|
|
z1= 3 -0.922606981003450E-05 0.165822016270973E-09
|
|
|
|
Lanczos iteration: 33
|
|
alpha(00000033)= 0.00000002648198 -0.00000000052869
|
|
beta (00000033)= 13.51636345686161
|
|
gamma(00000033)= 13.51636345686161 0.00000000118786
|
|
z1= 1 0.154573588573393E-10 0.614177168145130E-01
|
|
z1= 2 0.119895202598495E-09 -0.882324895125215E-10
|
|
z1= 3 -0.181874137990641E-09 -0.142660561111728E-04
|
|
|
|
Lanczos iteration: 34
|
|
alpha(00000034)= -0.00000002620528 -0.00000000090717
|
|
beta (00000034)= 14.19428667822419
|
|
gamma(00000034)= 14.19428667822420 -0.00000000076919
|
|
z1= 1 0.215930197742184E-08 -0.167994897425647E-09
|
|
z1= 2 -0.191080692802900E+00 0.170932841726696E-11
|
|
z1= 3 0.867252609188326E-05 -0.391637188300703E-09
|
|
|
|
Lanczos iteration: 35
|
|
alpha(00000035)= -0.00000000749897 -0.00000000029341
|
|
beta (00000035)= 14.74613584543345
|
|
gamma(00000035)= 14.74613584543345 0.00000000005526
|
|
z1= 1 -0.367964568939042E-10 -0.569089412593590E-01
|
|
z1= 2 -0.375054582443107E-09 0.227757445332835E-10
|
|
z1= 3 0.115119239067856E-10 0.132182528733789E-04
|
|
|
|
Lanczos iteration: 36
|
|
alpha(00000036)= 0.00000003315539 -0.00000000001089
|
|
beta (00000036)= 14.56783985412431
|
|
gamma(00000036)= 14.56783985412431 -0.00000000093928
|
|
z1= 1 -0.216066164288380E-08 0.637786236312981E-10
|
|
z1= 2 0.189409251479090E+00 0.425397618228017E-10
|
|
z1= 3 -0.845631824194644E-05 0.576882884053470E-09
|
|
|
|
Lanczos iteration: 37
|
|
alpha(00000037)= -0.00000000972521 0.00000000139437
|
|
beta (00000037)= 12.77134773176727
|
|
gamma(00000037)= 12.77134773176727 -0.00000000017266
|
|
z1= 1 0.137749049712679E-11 0.603067641706913E-01
|
|
z1= 2 -0.214039654918477E-09 -0.172136532631684E-09
|
|
z1= 3 0.100632021345830E-09 -0.140075185435291E-04
|
|
|
|
Lanczos iteration: 38
|
|
alpha(00000038)= 0.00000001421224 -0.00000000001684
|
|
beta (00000038)= 13.55927406733409
|
|
gamma(00000038)= 13.55927406733409 0.00000000037347
|
|
z1= 1 0.178343278702168E-08 0.166981933305782E-09
|
|
z1= 2 -0.174179430666277E+00 -0.587455260641962E-10
|
|
z1= 3 0.756994890294970E-05 -0.571905905780814E-09
|
|
|
|
Lanczos iteration: 39
|
|
alpha(00000039)= -0.00000000186546 0.00000000128170
|
|
beta (00000039)= 14.59102034994501
|
|
gamma(00000039)= 14.59102034994501 0.00000000069432
|
|
z1= 1 -0.131011047604045E-10 -0.629883705482440E-01
|
|
z1= 2 0.399688937011732E-09 0.285540205203777E-09
|
|
z1= 3 -0.172518443384789E-09 0.146313873211580E-04
|
|
|
|
Lanczos iteration: 40
|
|
alpha(00000040)= -0.00000007101601 -0.00000000173208
|
|
beta (00000040)= 14.03670047337231
|
|
gamma(00000040)= 14.03670047337231 -0.00000000060462
|
|
z1= 1 -0.175849637914006E-08 -0.275072643182627E-09
|
|
z1= 2 0.177990359785581E+00 0.441448151284451E-10
|
|
z1= 3 -0.757109472031932E-05 0.705775333291346E-09
|
|
|
|
Lanczos iteration: 41
|
|
alpha(00000041)= 0.00000001522305 -0.00000000067581
|
|
beta (00000041)= 13.86160771823926
|
|
gamma(00000041)= 13.86160771823926 0.00000000061745
|
|
z1= 1 0.152362953562040E-09 0.630959697509933E-01
|
|
z1= 2 0.603954165690856E-09 -0.328002786706078E-09
|
|
z1= 3 0.123839836493727E-09 -0.146555816746473E-04
|
|
|
|
Lanczos iteration: 42
|
|
alpha(00000042)= -0.00000000545396 -0.00000000101909
|
|
beta (00000042)= 13.76086794467928
|
|
gamma(00000042)= 13.76086794467928 -0.00000000059756
|
|
z1= 1 0.164079023004634E-08 0.404497003109178E-09
|
|
z1= 2 -0.176465307579921E+00 0.796662476694865E-10
|
|
z1= 3 0.730475485207103E-05 -0.822859512510416E-09
|
|
|
|
Lanczos iteration: 43
|
|
alpha(00000043)= 0.00000001767067 -0.00000000031818
|
|
beta (00000043)= 14.28979644449500
|
|
gamma(00000043)= 14.28979644449500 0.00000000009429
|
|
z1= 1 -0.801890241167372E-10 -0.513415532369049E-01
|
|
z1= 2 -0.712872974260631E-09 0.191721927158834E-09
|
|
z1= 3 -0.154282433545638E-10 0.119234059563991E-04
|
|
|
|
Lanczos iteration: 44
|
|
alpha(00000044)= 0.00000002853411 0.00000000177205
|
|
beta (00000044)= 13.76678470173499
|
|
gamma(00000044)= 13.76678470173499 0.00000000001629
|
|
z1= 1 -0.160453806357161E-08 -0.554556396138196E-09
|
|
z1= 2 0.180222807901177E+00 -0.122365582916390E-09
|
|
z1= 3 -0.709172584818381E-05 0.824269903736136E-09
|
|
|
|
Lanczos iteration: 45
|
|
alpha(00000045)= -0.00000001727475 0.00000000083015
|
|
beta (00000045)= 14.04613008789964
|
|
gamma(00000045)= 14.04613008789964 -0.00000000071743
|
|
z1= 1 0.129386679807652E-10 0.542848848734918E-01
|
|
z1= 2 0.304256695752019E-09 -0.520353332452691E-10
|
|
z1= 3 0.293446619292808E-10 -0.126078232931553E-04
|
|
|
|
Lanczos iteration: 46
|
|
alpha(00000046)= -0.00000005231727 -0.00000000012763
|
|
beta (00000046)= 14.10159428341048
|
|
gamma(00000046)= 14.10159428341048 -0.00000000042561
|
|
z1= 1 0.143999002691641E-08 0.327472076080862E-09
|
|
z1= 2 -0.176216289985163E+00 0.678421930726728E-10
|
|
z1= 3 0.692418250355828E-05 -0.676958252024396E-09
|
|
|
|
Lanczos iteration: 47
|
|
alpha(00000047)= -0.00000001417780 -0.00000000053598
|
|
beta (00000047)= 14.50153503306384
|
|
gamma(00000047)= 14.50153503306383 0.00000000014718
|
|
z1= 1 0.111715295996438E-09 -0.562734090568754E-01
|
|
z1= 2 -0.979019243136454E-09 0.587135391773565E-10
|
|
z1= 3 -0.593903126177728E-10 0.130705040372903E-04
|
|
|
|
Lanczos iteration: 48
|
|
alpha(00000048)= 0.00000002236634 -0.00000000192512
|
|
beta (00000048)= 13.99311781775005
|
|
gamma(00000048)= 13.99311781775005 0.00000000059984
|
|
z1= 1 -0.139492149053083E-08 -0.399478514886807E-09
|
|
z1= 2 0.179023725121915E+00 0.314539942454661E-10
|
|
z1= 3 -0.702057057506067E-05 0.525243376777146E-09
|
|
|
|
Lanczos iteration: 49
|
|
alpha(00000049)= -0.00000001047376 -0.00000000042744
|
|
beta (00000049)= 13.22842008104819
|
|
gamma(00000049)= 13.22842008104819 0.00000000087892
|
|
z1= 1 -0.204317806544038E-09 0.515994864754064E-01
|
|
z1= 2 0.780197692516467E-09 0.557863668503649E-10
|
|
z1= 3 0.386533472483604E-10 -0.119836430313517E-04
|
|
|
|
Lanczos iteration: 50
|
|
alpha(00000050)= 0.00000005088422 0.00000000101281
|
|
beta (00000050)= 14.08365226772973
|
|
gamma(00000050)= 14.08365226772973 0.00000000120057
|
|
z1= 1 0.132537508859015E-08 0.396667737983288E-09
|
|
z1= 2 -0.164957165980815E+00 -0.603731072677483E-11
|
|
z1= 3 0.637367069652156E-05 -0.450066256681235E-09
|
|
|
|
Lanczos iteration: 51
|
|
alpha(00000051)= 0.00000001398962 0.00000000058781
|
|
beta (00000051)= 13.92732847813954
|
|
gamma(00000051)= 13.92732847813954 -0.00000000174515
|
|
z1= 1 0.140149272035731E-10 -0.553384392314140E-01
|
|
z1= 2 -0.121009886566183E-09 -0.565861149785163E-10
|
|
z1= 3 -0.407574693763388E-10 0.128520454704917E-04
|
|
|
|
Lanczos iteration: 52
|
|
alpha(00000052)= -0.00000002079080 0.00000000201669
|
|
beta (00000052)= 14.59109521623103
|
|
gamma(00000052)= 14.59109521623103 -0.00000000058199
|
|
z1= 1 -0.130198048101153E-08 -0.186625227160356E-10
|
|
z1= 2 0.155531372734153E+00 -0.927816671012041E-11
|
|
z1= 3 -0.618122997922445E-05 0.340567894093241E-09
|
|
|
|
Lanczos iteration: 53
|
|
alpha(00000053)= -0.00000004311839 -0.00000000051375
|
|
beta (00000053)= 13.70968575722599
|
|
gamma(00000053)= 13.70968575722599 -0.00000000124577
|
|
z1= 1 0.269912207107432E-10 0.649493960741574E-01
|
|
z1= 2 0.224069597945520E-09 0.810788723412488E-10
|
|
z1= 3 -0.223018997729178E-10 -0.150849405991283E-04
|
|
|
|
Lanczos iteration: 54
|
|
alpha(00000054)= 0.00000001257822 -0.00000000151080
|
|
beta (00000054)= 14.10584786050740
|
|
gamma(00000054)= 14.10584786050740 0.00000000116710
|
|
z1= 1 0.138753627750888E-08 0.924204166498290E-10
|
|
z1= 2 -0.149413711507964E+00 -0.272277484071730E-10
|
|
z1= 3 0.604116164099263E-05 -0.133736898978310E-09
|
|
|
|
Lanczos iteration: 55
|
|
alpha(00000055)= 0.00000000538933 -0.00000000088943
|
|
beta (00000055)= 13.84600559646340
|
|
gamma(00000055)= 13.84600559646341 0.00000000166741
|
|
z1= 1 -0.313473841494411E-10 -0.603907011127795E-01
|
|
z1= 2 -0.275709469283039E-09 -0.256602710947367E-10
|
|
z1= 3 0.405883276883519E-10 0.140251495324737E-04
|
|
|
|
Lanczos iteration: 56
|
|
alpha(00000056)= 0.00000004686381 -0.00000000075679
|
|
beta (00000056)= 13.88155263105308
|
|
gamma(00000056)= 13.88155263105309 0.00000000183284
|
|
z1= 1 -0.137417800139378E-08 -0.320456920724290E-09
|
|
z1= 2 0.146303627438624E+00 -0.308602714090508E-10
|
|
z1= 3 -0.581722193940429E-05 0.204574441746341E-10
|
|
|
|
Lanczos iteration: 57
|
|
alpha(00000057)= 0.00000001204688 0.00000000117117
|
|
beta (00000057)= 13.99948684693773
|
|
gamma(00000057)= 13.99948684693773 -0.00000000101774
|
|
z1= 1 0.772616610686624E-10 0.556783274523275E-01
|
|
z1= 2 -0.558172154872284E-10 0.252413164583425E-09
|
|
z1= 3 0.360133792842099E-10 -0.129297646398263E-04
|
|
|
|
Lanczos iteration: 58
|
|
alpha(00000058)= -0.00000005618606 0.00000000177696
|
|
beta (00000058)= 14.31213791809694
|
|
gamma(00000058)= 14.31213791809694 -0.00000000150247
|
|
z1= 1 0.142914676498430E-08 0.519715763368835E-09
|
|
z1= 2 -0.139967165424482E+00 0.222617937751168E-10
|
|
z1= 3 0.582383471505959E-05 -0.714209265218188E-10
|
|
|
|
Lanczos iteration: 59
|
|
alpha(00000059)= 0.00000002390797 0.00000000063179
|
|
beta (00000059)= 13.98834004171533
|
|
gamma(00000059)= 13.98834004171533 -0.00000000179537
|
|
z1= 1 -0.472533372840318E-10 -0.602029224731629E-01
|
|
z1= 2 -0.439712482767365E-09 -0.386221818152272E-09
|
|
z1= 3 0.921507875821134E-11 0.139806360949834E-04
|
|
|
|
Lanczos iteration: 60
|
|
alpha(00000060)= -0.00000000119092 0.00000000020452
|
|
beta (00000060)= 13.51143317487061
|
|
gamma(00000060)= 13.51143317487061 -0.00000000015559
|
|
z1= 1 -0.141485178769770E-08 -0.208183178432731E-09
|
|
z1= 2 0.142509150089924E+00 0.248057759960358E-10
|
|
z1= 3 -0.641244091758605E-05 0.321716890781365E-09
|
|
|
|
Lanczos iteration: 61
|
|
alpha(00000061)= 0.00000000681040 -0.00000000139404
|
|
beta (00000061)= 13.88820592989672
|
|
gamma(00000061)= 13.88820592989672 0.00000000258415
|
|
z1= 1 0.133684023706217E-09 0.582336302035575E-01
|
|
z1= 2 0.442143238511892E-09 0.554471663749756E-09
|
|
z1= 3 -0.131576880346371E-09 -0.135230510436176E-04
|
|
|
|
Lanczos iteration: 62
|
|
alpha(00000062)= 0.00000003341112 -0.00000000052041
|
|
beta (00000062)= 13.76854180079803
|
|
gamma(00000062)= 13.76854180079803 0.00000000199235
|
|
z1= 1 0.137437772090348E-08 0.653094424413637E-10
|
|
z1= 2 -0.143122272395123E+00 0.881491389814522E-10
|
|
z1= 3 0.623172406034486E-05 -0.742059921354513E-09
|
|
|
|
Lanczos iteration: 63
|
|
alpha(00000063)= 0.00000001685933 -0.00000000095812
|
|
beta (00000063)= 14.29065689958518
|
|
gamma(00000063)= 14.29065689958518 0.00000000070290
|
|
z1= 1 -0.287018084375401E-10 -0.509531171353468E-01
|
|
z1= 2 -0.292550836745835E-09 -0.601257280718102E-09
|
|
z1= 3 0.194450003570601E-09 0.118308317444674E-04
|
|
|
|
Lanczos iteration: 64
|
|
alpha(00000064)= -0.00000001487513 0.00000000115738
|
|
beta (00000064)= 13.98711636125035
|
|
gamma(00000064)= 13.98711636125035 -0.00000000171043
|
|
z1= 1 -0.131158066059178E-08 0.685195714050920E-10
|
|
z1= 2 0.145421538014427E+00 -0.143450354779746E-09
|
|
z1= 3 -0.629840494343222E-05 0.759371016446822E-09
|
|
|
|
Lanczos iteration: 65
|
|
alpha(00000065)= -0.00000000837274 0.00000000109558
|
|
beta (00000065)= 13.73806450957838
|
|
gamma(00000065)= 13.73806450957838 -0.00000000213812
|
|
z1= 1 0.530135586896062E-10 0.486783233631304E-01
|
|
z1= 2 0.596299344964187E-09 0.654574039163192E-09
|
|
z1= 3 -0.221340108326331E-09 -0.113012199248832E-04
|
|
|
|
Lanczos iteration: 66
|
|
alpha(00000066)= 0.00000002667353 -0.00000000005055
|
|
beta (00000066)= 14.04264440955098
|
|
gamma(00000066)= 14.04264440955098 -0.00000000085657
|
|
z1= 1 0.150405867767505E-08 -0.621325959974418E-10
|
|
z1= 2 -0.139587359696852E+00 0.182699595760673E-09
|
|
z1= 3 0.644466686562600E-05 -0.352476945794218E-09
|
|
|
|
Lanczos iteration: 67
|
|
alpha(00000067)= 0.00000003132187 0.00000000107320
|
|
beta (00000067)= 13.89141436206488
|
|
gamma(00000067)= 13.89141436206489 0.00000000172864
|
|
z1= 1 -0.863736279879011E-10 -0.505622114152174E-01
|
|
z1= 2 -0.198780531631584E-09 -0.462129141705224E-09
|
|
z1= 3 0.204819752938479E-09 0.117391807835274E-04
|
|
|
|
Lanczos iteration: 68
|
|
alpha(00000068)= 0.00000005192973 -0.00000000099511
|
|
beta (00000068)= 13.65099172495550
|
|
gamma(00000068)= 13.65099172495550 0.00000000133682
|
|
z1= 1 -0.163224977662606E-08 0.429971951774089E-09
|
|
z1= 2 0.138694348455883E+00 -0.385883755213853E-10
|
|
z1= 3 -0.664293064318036E-05 -0.176783297004838E-09
|
|
|
|
Lanczos iteration: 69
|
|
alpha(00000069)= 0.00000002548814 -0.00000000052824
|
|
beta (00000069)= 14.02512738164667
|
|
gamma(00000069)= 14.02512738164667 0.00000000162849
|
|
z1= 1 0.798652984835941E-10 0.484175003409717E-01
|
|
z1= 2 -0.522145744874427E-09 0.125337577571015E-09
|
|
z1= 3 -0.128816026145348E-09 -0.112413415495125E-04
|
|
|
|
Lanczos iteration: 70
|
|
alpha(00000070)= -0.00000004040419 -0.00000000025680
|
|
beta (00000070)= 14.14984331681771
|
|
gamma(00000070)= 14.14984331681772 -0.00000000128477
|
|
z1= 1 0.170674994517042E-08 -0.523374007144423E-09
|
|
z1= 2 -0.136073260733346E+00 -0.461836844176182E-10
|
|
z1= 3 0.644265033119594E-05 0.459360096533022E-09
|
|
|
|
Lanczos iteration: 71
|
|
alpha(00000071)= 0.00000000349592 -0.00000000054565
|
|
beta (00000071)= 14.00929237927837
|
|
gamma(00000071)= 14.00929237927837 -0.00000000168473
|
|
z1= 1 -0.438540047317071E-10 -0.472597413220096E-01
|
|
z1= 2 0.221273707934041E-09 0.140759922638701E-10
|
|
z1= 3 0.982087031579214E-10 0.109719115052444E-04
|
|
|
|
Lanczos iteration: 72
|
|
alpha(00000072)= -0.00000000082816 0.00000000073695
|
|
beta (00000072)= 13.53949555031620
|
|
gamma(00000072)= 13.53949555031620 -0.00000000042060
|
|
z1= 1 -0.175782552304892E-08 0.712856962491897E-09
|
|
z1= 2 0.140938541985765E+00 -0.166891601744823E-10
|
|
z1= 3 -0.681592638785431E-05 -0.679096596348266E-09
|
|
|
|
Lanczos iteration: 73
|
|
alpha(00000073)= 0.00000003831768 0.00000000077424
|
|
beta (00000073)= 13.92440947149611
|
|
gamma(00000073)= 13.92440947149611 0.00000000042553
|
|
z1= 1 0.646229549430995E-11 0.431566799573346E-01
|
|
z1= 2 -0.190692392655807E-09 -0.115286420766645E-09
|
|
z1= 3 -0.391222050746543E-10 -0.100183194563952E-04
|
|
|
|
Lanczos iteration: 74
|
|
alpha(00000074)= 0.00000007377551 0.00000000072033
|
|
beta (00000074)= 14.18300747378700
|
|
gamma(00000074)= 14.18300747378700 0.00000000174894
|
|
z1= 1 0.172580404213331E-08 -0.836465862517227E-09
|
|
z1= 2 -0.137748694029146E+00 0.125392664546098E-09
|
|
z1= 3 0.664580350924324E-05 0.921365511645374E-09
|
|
|
|
Lanczos iteration: 75
|
|
alpha(00000075)= 0.00000000409592 0.00000000049457
|
|
beta (00000075)= 14.11782572955273
|
|
gamma(00000075)= 14.11782572955273 0.00000000095756
|
|
z1= 1 0.113765332167726E-09 -0.460091131522351E-01
|
|
z1= 2 0.701362741599703E-09 0.170486345071711E-09
|
|
z1= 3 0.883103166445334E-11 0.106815535241006E-04
|
|
|
|
Lanczos iteration: 76
|
|
alpha(00000076)= 0.00000000233935 -0.00000000067083
|
|
beta (00000076)= 13.73934027851273
|
|
gamma(00000076)= 13.73934027851273 -0.00000000162466
|
|
z1= 1 -0.187742335464337E-08 0.112118659530689E-08
|
|
z1= 2 0.139179103003467E+00 -0.142649972349526E-09
|
|
z1= 3 -0.693660220480048E-05 -0.102528380355681E-08
|
|
|
|
Lanczos iteration: 77
|
|
alpha(00000077)= 0.00000003608586 -0.00000000061226
|
|
beta (00000077)= 13.80881767176990
|
|
gamma(00000077)= 13.80881767176990 -0.00000000057523
|
|
z1= 1 -0.121079896761690E-09 0.444852707489071E-01
|
|
z1= 2 -0.629323924583266E-09 -0.333446003755315E-09
|
|
z1= 3 -0.855657429076654E-10 -0.103275397610780E-04
|
|
|
|
Lanczos iteration: 78
|
|
alpha(00000078)= 0.00000005391500 -0.00000000142152
|
|
beta (00000078)= 13.65189279616495
|
|
gamma(00000078)= 13.65189279616495 -0.00000000087152
|
|
z1= 1 0.192209770687040E-08 -0.115453746207831E-08
|
|
z1= 2 -0.137848513378319E+00 0.122234000235432E-09
|
|
z1= 3 0.708025841677301E-05 0.100006098176589E-08
|
|
|
|
Lanczos iteration: 79
|
|
alpha(00000079)= 0.00000003395156 0.00000000017946
|
|
beta (00000079)= 14.07326700622562
|
|
gamma(00000079)= 14.07326700622562 0.00000000112613
|
|
z1= 1 0.474245137897137E-10 -0.345604641578430E-01
|
|
z1= 2 0.119100523155463E-08 0.294369463560293E-09
|
|
z1= 3 -0.416592010789531E-10 0.802131778771892E-05
|
|
|
|
Lanczos iteration: 80
|
|
alpha(00000080)= 0.00000003500039 0.00000000124840
|
|
beta (00000080)= 14.31865112207738
|
|
gamma(00000080)= 14.31865112207738 0.00000000129036
|
|
z1= 1 -0.183871613067428E-08 0.929382976022861E-09
|
|
z1= 2 0.134117432757150E+00 -0.983405861560719E-10
|
|
z1= 3 -0.704070749890741E-05 -0.657154126995720E-09
|
|
|
|
Lanczos iteration: 81
|
|
alpha(00000081)= -0.00000001067180 0.00000000094889
|
|
beta (00000081)= 14.12897351614315
|
|
gamma(00000081)= 14.12897351614315 0.00000000006948
|
|
z1= 1 0.358325213770102E-11 0.377174893482620E-01
|
|
z1= 2 -0.161477568960005E-08 -0.377377653830982E-09
|
|
z1= 3 0.107852821568049E-09 -0.875474010814956E-05
|
|
|
|
Lanczos iteration: 82
|
|
alpha(00000082)= -0.00000003008065 0.00000000082887
|
|
beta (00000082)= 13.95523658007951
|
|
gamma(00000082)= 13.95523658007951 -0.00000000063405
|
|
z1= 1 0.172797140109555E-08 -0.804456135501685E-09
|
|
z1= 2 -0.135645640139080E+00 0.401561765771339E-11
|
|
z1= 3 0.724735466267038E-05 0.229829611668305E-09
|
|
|
|
Lanczos iteration: 83
|
|
alpha(00000083)= 0.00000003228645 -0.00000000048815
|
|
beta (00000083)= 13.49384420816213
|
|
gamma(00000083)= 13.49384420816213 -0.00000000139770
|
|
z1= 1 -0.803194067017958E-10 -0.486103543880516E-01
|
|
z1= 2 0.130632290442383E-08 0.279446036887663E-09
|
|
z1= 3 -0.104542832548068E-09 0.112856167499091E-04
|
|
|
|
Lanczos iteration: 84
|
|
alpha(00000084)= 0.00000001927473 -0.00000000164499
|
|
beta (00000084)= 13.87020571417710
|
|
gamma(00000084)= 13.87020571417710 -0.00000000007536
|
|
z1= 1 -0.171584633326360E-08 0.982162440041194E-09
|
|
z1= 2 0.131049802967729E+00 0.644239387956052E-10
|
|
z1= 3 -0.731252352081018E-05 0.695241640701880E-10
|
|
|
|
Lanczos iteration: 85
|
|
alpha(00000085)= 0.00000008258323 -0.00000000097969
|
|
beta (00000085)= 13.74757476244260
|
|
gamma(00000085)= 13.74757476244260 -0.00000000008829
|
|
z1= 1 0.195718696488346E-09 0.385727770535413E-01
|
|
z1= 2 -0.148268102322487E-08 -0.331512147467399E-09
|
|
z1= 3 0.103557634344820E-09 -0.895247293861998E-05
|
|
|
|
Lanczos iteration: 86
|
|
alpha(00000086)= 0.00000002116253 -0.00000000016269
|
|
beta (00000086)= 14.40149064986360
|
|
gamma(00000086)= 14.40149064986360 0.00000000129178
|
|
z1= 1 0.165806166636208E-08 -0.774949148766652E-09
|
|
z1= 2 -0.122794133226916E+00 -0.233110317559683E-09
|
|
z1= 3 0.684384500845598E-05 -0.205631870997533E-09
|
|
|
|
Lanczos iteration: 87
|
|
alpha(00000087)= -0.00000005023874 0.00000000115274
|
|
beta (00000087)= 14.23867771827429
|
|
gamma(00000087)= 14.23867771827429 0.00000000018258
|
|
z1= 1 -0.178090882522349E-09 -0.320753817850375E-01
|
|
z1= 2 0.166844954174673E-08 0.300082454397557E-09
|
|
z1= 3 0.847974599358946E-10 0.744260581314134E-05
|
|
|
|
Lanczos iteration: 88
|
|
alpha(00000088)= -0.00000011731098 0.00000000159320
|
|
beta (00000088)= 14.29712732924889
|
|
gamma(00000088)= 14.29712732924889 -0.00000000028659
|
|
z1= 1 -0.166519058518338E-08 0.107598462286229E-08
|
|
z1= 2 0.120024735678560E+00 0.265891831530342E-09
|
|
z1= 3 -0.701921620652401E-05 0.247444791346918E-09
|
|
|
|
Lanczos iteration: 89
|
|
alpha(00000089)= -0.00000001597004 0.00000000004074
|
|
beta (00000089)= 13.51702775866009
|
|
gamma(00000089)= 13.51702775866009 -0.00000000139620
|
|
z1= 1 0.325898983950564E-10 0.427978805979952E-01
|
|
z1= 2 -0.731868802018897E-09 -0.324593803741065E-09
|
|
z1= 3 -0.845977883219547E-10 -0.993441977335636E-05
|
|
|
|
Lanczos iteration: 90
|
|
alpha(00000090)= -0.00000003420167 -0.00000000059150
|
|
beta (00000090)= 13.91141238368863
|
|
gamma(00000090)= 13.91141238368863 0.00000000025461
|
|
z1= 1 0.164369415818663E-08 -0.729452010545935E-09
|
|
z1= 2 -0.115517936862534E+00 -0.225661057697873E-09
|
|
z1= 3 0.724230040928765E-05 0.140242094078210E-09
|
|
|
|
Lanczos iteration: 91
|
|
alpha(00000091)= -0.00000001846596 -0.00000000149730
|
|
beta (00000091)= 13.58074115071509
|
|
gamma(00000091)= 13.58074115071509 -0.00000000064816
|
|
z1= 1 0.170331623933172E-09 -0.473911712734762E-01
|
|
z1= 2 0.436584056036913E-09 0.390007847476957E-09
|
|
z1= 3 0.424613224308199E-10 0.110015892010417E-04
|
|
|
|
Lanczos iteration: 92
|
|
alpha(00000092)= 0.00000004682179 -0.00000000111595
|
|
beta (00000092)= 14.00293626832331
|
|
gamma(00000092)= 14.00293626832331 0.00000000042210
|
|
z1= 1 -0.154231031137752E-08 0.426237564076740E-09
|
|
z1= 2 0.111736159553973E+00 0.207888202384089E-09
|
|
z1= 3 -0.696422427082118E-05 -0.375458334464147E-09
|
|
|
|
Lanczos iteration: 93
|
|
alpha(00000093)= -0.00000006513207 0.00000000019732
|
|
beta (00000093)= 14.44030594710267
|
|
gamma(00000093)= 14.44030594710267 0.00000000046390
|
|
z1= 1 -0.253078052570592E-09 0.385119153879615E-01
|
|
z1= 2 -0.863253354949862E-09 -0.325181879128083E-09
|
|
z1= 3 0.354040790446875E-10 -0.893784785222104E-05
|
|
|
|
Lanczos iteration: 94
|
|
alpha(00000094)= -0.00000001119748 0.00000000092456
|
|
beta (00000094)= 13.78550071962480
|
|
gamma(00000094)= 13.78550071962480 -0.00000000062144
|
|
z1= 1 0.160364423425946E-08 0.232186665212334E-09
|
|
z1= 2 -0.116274863650552E+00 -0.231427482156908E-09
|
|
z1= 3 0.721931059426653E-05 0.263516106666822E-09
|
|
|
|
Lanczos iteration: 95
|
|
alpha(00000095)= -0.00000005774457 0.00000000131395
|
|
beta (00000095)= 13.96299025590494
|
|
gamma(00000095)= 13.96299025590494 0.00000000011659
|
|
z1= 1 0.735268328102698E-10 -0.308775205998178E-01
|
|
z1= 2 0.781521912323355E-09 0.299834818897475E-09
|
|
z1= 3 -0.572546737994431E-10 0.716361426394695E-05
|
|
|
|
Lanczos iteration: 96
|
|
alpha(00000096)= -0.00000005083763 0.00000000023261
|
|
beta (00000096)= 13.95053699038565
|
|
gamma(00000096)= 13.95053699038565 -0.00000000078502
|
|
z1= 1 -0.159777238468538E-08 -0.623222888159153E-09
|
|
z1= 2 0.114635016618042E+00 0.271292860401181E-09
|
|
z1= 3 -0.739308729940327E-05 0.183824496048054E-09
|
|
|
|
Lanczos iteration: 97
|
|
alpha(00000097)= 0.00000001905803 -0.00000000024309
|
|
beta (00000097)= 13.88987011451750
|
|
gamma(00000097)= 13.88987011451750 -0.00000000050961
|
|
z1= 1 0.310982393366599E-10 0.355678653440898E-01
|
|
z1= 2 -0.359940711452597E-09 -0.706123698454445E-10
|
|
z1= 3 0.128477396103201E-09 -0.825366843739648E-05
|
|
|
|
Lanczos iteration: 98
|
|
alpha(00000098)= -0.00000002833844 -0.00000000125880
|
|
beta (00000098)= 13.94027341982370
|
|
gamma(00000098)= 13.94027341982371 -0.00000000164382
|
|
z1= 1 0.166103037108916E-08 0.488799540290935E-09
|
|
z1= 2 -0.112478459583144E+00 -0.191205534769271E-09
|
|
z1= 3 0.751456089586672E-05 -0.435579692112363E-09
|
|
|
|
Lanczos iteration: 99
|
|
alpha(00000099)= 0.00000003126423 -0.00000000057779
|
|
beta (00000099)= 13.16379321938006
|
|
gamma(00000099)= 13.16379321938006 -0.00000000014713
|
|
z1= 1 -0.287072947503968E-10 -0.369894649758396E-01
|
|
z1= 2 0.252261552046115E-09 -0.194029932576234E-09
|
|
z1= 3 -0.110322880826858E-09 0.858324870716562E-05
|
|
|
|
Lanczos iteration: 100
|
|
alpha(00000100)= 0.00000003964632 -0.00000000033207
|
|
beta (00000100)= 14.21625673393070
|
|
gamma(00000100)= 14.21625673393070 -0.00000000062745
|
|
z1= 1 -0.149511391985119E-08 -0.309356284570328E-09
|
|
z1= 2 0.103531967033206E+00 0.896344449078286E-10
|
|
z1= 3 -0.654915812749543E-05 0.327366896192564E-09
|
|
|
|
Lanczos iteration: 101
|
|
alpha(00000101)= -0.00000000953141 0.00000000053222
|
|
beta (00000101)= 14.09266215477141
|
|
gamma(00000101)= 14.09266215477141 -0.00000000083642
|
|
z1= 1 -0.521947323718541E-10 0.410778803406198E-01
|
|
z1= 2 -0.606325930152621E-09 0.341318273915800E-09
|
|
z1= 3 0.714365246016315E-10 -0.953340403132940E-05
|
|
|
|
Lanczos iteration: 102
|
|
alpha(00000102)= 0.00000002044058 0.00000000164719
|
|
beta (00000102)= 13.77464876382878
|
|
gamma(00000102)= 13.77464876382877 0.00000000040823
|
|
z1= 1 0.174862323715845E-08 0.218308634394155E-09
|
|
z1= 2 -0.105947718576697E+00 -0.357795792658637E-10
|
|
z1= 3 0.725000271170845E-05 -0.319508558349760E-09
|
|
|
|
Lanczos iteration: 103
|
|
alpha(00000103)= 0.00000002496666 0.00000000094447
|
|
beta (00000103)= 14.06035743355856
|
|
gamma(00000103)= 14.06035743355856 -0.00000000352715
|
|
z1= 1 0.238922499133889E-09 -0.429419479053555E-01
|
|
z1= 2 0.652320637657938E-09 -0.245326484957903E-09
|
|
z1= 3 -0.356865664194289E-10 0.996766854465629E-05
|
|
|
|
Lanczos iteration: 104
|
|
alpha(00000104)= 0.00000002942486 0.00000000072255
|
|
beta (00000104)= 13.76971267741327
|
|
gamma(00000104)= 13.76971267741327 -0.00000000398401
|
|
z1= 1 -0.168676830029826E-08 -0.269112478005676E-09
|
|
z1= 2 0.107876140189500E+00 0.333612701589175E-10
|
|
z1= 3 -0.696117638819682E-05 0.296106782735694E-09
|
|
|
|
Lanczos iteration: 105
|
|
alpha(00000105)= 0.00000007151509 0.00000000018294
|
|
beta (00000105)= 14.20010722426470
|
|
gamma(00000105)= 14.20010722426470 -0.00000000341935
|
|
z1= 1 -0.131742539794374E-09 0.358161472019451E-01
|
|
z1= 2 -0.820900290926237E-09 0.158075743091934E-09
|
|
z1= 3 0.854839741092990E-12 -0.831193054167559E-05
|
|
|
|
Lanczos iteration: 106
|
|
alpha(00000106)= 0.00000009011767 0.00000000013657
|
|
beta (00000106)= 13.50750550567099
|
|
gamma(00000106)= 13.50750550567099 -0.00000000523811
|
|
z1= 1 0.167604978352191E-08 -0.478036819520243E-10
|
|
z1= 2 -0.112325323621945E+00 -0.115187658475563E-09
|
|
z1= 3 0.708523213620444E-05 -0.293128727890074E-09
|
|
|
|
Lanczos iteration: 107
|
|
alpha(00000107)= 0.00000014492810 0.00000000072817
|
|
beta (00000107)= 13.79449925293626
|
|
gamma(00000107)= 13.79449925293626 -0.00000000428543
|
|
z1= 1 0.372866978910538E-10 -0.305948746766106E-01
|
|
z1= 2 0.154183672835309E-08 -0.100663955539823E-09
|
|
z1= 3 0.277230437059667E-10 0.709890175809232E-05
|
|
|
|
Lanczos iteration: 108
|
|
alpha(00000108)= 0.00000019696634 0.00000000256851
|
|
beta (00000108)= 13.85485771367976
|
|
gamma(00000108)= 13.85485771367976 -0.00000000765060
|
|
z1= 1 -0.171901265468011E-08 0.348131592184473E-09
|
|
z1= 2 0.110405519934586E+00 0.173513774251239E-09
|
|
z1= 3 -0.669634763339470E-05 0.149422295957905E-09
|
|
|
|
Lanczos iteration: 109
|
|
alpha(00000109)= 0.00000021570021 0.00000000354861
|
|
beta (00000109)= 13.91362511940694
|
|
gamma(00000109)= 13.91362511940694 -0.00000001219502
|
|
z1= 1 0.281298237754943E-10 0.380811453335369E-01
|
|
z1= 2 -0.299287312133821E-08 0.202756461860953E-09
|
|
z1= 3 -0.813765105796286E-10 -0.883904071906796E-05
|
|
|
|
Lanczos iteration: 110
|
|
alpha(00000110)= 0.00000027901427 0.00000000466927
|
|
beta (00000110)= 14.03366000708141
|
|
gamma(00000110)= 14.03366000708141 -0.00000001825878
|
|
z1= 1 0.185381061081456E-08 -0.155842355644958E-08
|
|
z1= 2 -0.108407075627339E+00 -0.111277702345239E-09
|
|
z1= 3 0.729067526363464E-05 0.554258229925675E-10
|
|
|
|
Lanczos iteration: 111
|
|
alpha(00000111)= 0.00000044873274 0.00000000730635
|
|
beta (00000111)= 13.64043885430611
|
|
gamma(00000111)= 13.64043885430611 -0.00000002540820
|
|
z1= 1 -0.212643766348632E-10 -0.413752973373436E-01
|
|
z1= 2 0.531556883227119E-08 -0.337636437291328E-09
|
|
z1= 3 0.186173282165731E-09 0.960526022801923E-05
|
|
|
|
Lanczos iteration: 112
|
|
alpha(00000112)= 0.00000073880976 0.00000000957523
|
|
beta (00000112)= 13.75964642702146
|
|
gamma(00000112)= 13.75964642702146 -0.00000003790828
|
|
z1= 1 -0.156180642858427E-08 0.271401987350794E-08
|
|
z1= 2 0.106992780172700E+00 0.393576020291452E-09
|
|
z1= 3 -0.635381065785286E-05 -0.812947068521637E-10
|
|
|
|
Lanczos iteration: 113
|
|
alpha(00000113)= 0.00000054835169 0.00000000705067
|
|
beta (00000113)= 14.40088382428775
|
|
gamma(00000113)= 14.40088382428775 -0.00000003920019
|
|
z1= 1 -0.180507687948081E-09 0.357782949014223E-01
|
|
z1= 2 -0.104992263595398E-07 0.452137212255347E-09
|
|
z1= 3 -0.496933631506608E-10 -0.830480728857054E-05
|
|
|
|
Lanczos iteration: 114
|
|
alpha(00000114)= 0.00000060558173 0.00000000913735
|
|
beta (00000114)= 13.93882531313264
|
|
gamma(00000114)= 13.93882531313264 -0.00000003442483
|
|
z1= 1 0.167060705349125E-08 -0.421507548344114E-08
|
|
z1= 2 -0.110085293626693E+00 -0.664535470816009E-09
|
|
z1= 3 0.692661289008865E-05 0.265876415187172E-09
|
|
|
|
Lanczos iteration: 115
|
|
alpha(00000115)= 0.00000108706694 0.00000001565152
|
|
beta (00000115)= 13.71393488398623
|
|
gamma(00000115)= 13.71393488398623 -0.00000005207313
|
|
z1= 1 0.166952945782131E-09 -0.305835937643165E-01
|
|
z1= 2 0.153243970704570E-07 -0.484661499696116E-09
|
|
z1= 3 -0.579902336329716E-10 0.709706630883290E-05
|
|
|
|
Lanczos iteration: 116
|
|
alpha(00000116)= 0.00000154660949 0.00000002372179
|
|
beta (00000116)= 13.76681475674977
|
|
gamma(00000116)= 13.76681475674977 -0.00000008633526
|
|
z1= 1 -0.151477085044626E-08 0.526669528629520E-08
|
|
z1= 2 0.108633045103224E+00 0.950368550364165E-09
|
|
z1= 3 -0.614414489916817E-05 -0.207141739688765E-09
|
|
|
|
Lanczos iteration: 117
|
|
alpha(00000117)= 0.00000146494397 0.00000002510359
|
|
beta (00000117)= 14.17978928874900
|
|
gamma(00000117)= 14.17978928874901 -0.00000010668238
|
|
z1= 1 -0.202636903016964E-09 0.365319066663487E-01
|
|
z1= 2 -0.264866894278278E-07 0.571861362962625E-09
|
|
z1= 3 0.120682299034106E-09 -0.847933082547736E-05
|
|
|
|
Lanczos iteration: 118
|
|
alpha(00000118)= 0.00000167298963 0.00000002858934
|
|
beta (00000118)= 14.01663269058631
|
|
gamma(00000118)= 14.01663269058631 -0.00000011312077
|
|
z1= 1 0.148801502971347E-08 -0.142377458431576E-07
|
|
z1= 2 -0.108434394028342E+00 -0.170531984533623E-08
|
|
z1= 3 0.693149687596194E-05 0.432633598698622E-09
|
|
|
|
Lanczos iteration: 119
|
|
alpha(00000119)= 0.00000217607133 0.00000003622143
|
|
beta (00000119)= 13.91613362926010
|
|
gamma(00000119)= 13.91613362926010 -0.00000013328617
|
|
z1= 1 0.856538911953058E-09 -0.378091539683173E-01
|
|
z1= 2 0.393627310846885E-07 -0.672742750972739E-09
|
|
z1= 3 -0.242642578209925E-10 0.877667253405797E-05
|
|
|
|
Lanczos iteration: 120
|
|
alpha(00000120)= 0.00000245182577 0.00000004170326
|
|
beta (00000120)= 14.01793726878461
|
|
gamma(00000120)= 14.01793726878461 -0.00000015736845
|
|
z1= 1 -0.111577629048391E-08 0.148618787412178E-07
|
|
z1= 2 0.106281090463030E+00 0.266846749792325E-08
|
|
z1= 3 -0.585919398611934E-05 -0.390950807658373E-09
|
|
|
|
Lanczos iteration: 121
|
|
alpha(00000121)= 0.00000284183071 0.00000004893215
|
|
beta (00000121)= 13.97217071437061
|
|
gamma(00000121)= 13.97217071437060 -0.00000018391329
|
|
z1= 1 -0.930337259638969E-09 0.382712605197557E-01
|
|
z1= 2 -0.576931970308939E-07 0.875619024691244E-09
|
|
z1= 3 0.157461505728834E-09 -0.888355018141107E-05
|
|
|
|
Lanczos iteration: 122
|
|
alpha(00000122)= 0.00000321511989 0.00000005628839
|
|
beta (00000122)= 14.00879269707992
|
|
gamma(00000122)= 14.00879269707992 -0.00000021529009
|
|
z1= 1 0.108855078918537E-08 -0.293544995402170E-07
|
|
z1= 2 -0.105517990110973E+00 -0.419398270541142E-08
|
|
z1= 3 0.696574966155274E-05 0.253189998676455E-09
|
|
|
|
Lanczos iteration: 123
|
|
alpha(00000123)= 0.00000314189886 0.00000005852602
|
|
beta (00000123)= 14.07705685854338
|
|
gamma(00000123)= 14.07705685854338 -0.00000023595691
|
|
z1= 1 0.207381239088696E-08 -0.379515718874919E-01
|
|
z1= 2 0.814059420474613E-07 -0.130918256995060E-08
|
|
z1= 3 -0.382145330784438E-10 0.880898207389872E-05
|
|
|
|
Lanczos iteration: 124
|
|
alpha(00000124)= 0.00000414304500 0.00000007763976
|
|
beta (00000124)= 13.92330428472952
|
|
gamma(00000124)= 13.92330428472952 -0.00000027058593
|
|
z1= 1 -0.789869403370278E-09 0.301398022883217E-07
|
|
z1= 2 0.106963498017016E+00 0.613208604821524E-08
|
|
z1= 3 -0.603179693191009E-05 -0.365021843429574E-10
|
|
|
|
Lanczos iteration: 125
|
|
alpha(00000125)= 0.00000514361614 0.00000009716554
|
|
beta (00000125)= 13.95611345086172
|
|
gamma(00000125)= 13.95611345086171 -0.00000034153730
|
|
z1= 1 -0.212397971144757E-08 0.351695928195827E-01
|
|
z1= 2 -0.113376580804728E-06 0.189615863179283E-08
|
|
z1= 3 0.102466592306648E-09 -0.816183970203328E-05
|
|
|
|
Lanczos iteration: 126
|
|
alpha(00000126)= 0.00000532303612 0.00000010333193
|
|
beta (00000126)= 14.04976614988495
|
|
gamma(00000126)= 14.04976614988495 -0.00000038725239
|
|
z1= 1 0.524045676608048E-09 -0.469650724081700E-07
|
|
z1= 2 -0.106301366752134E+00 -0.872055386626585E-08
|
|
z1= 3 0.643373856562617E-05 0.673909765229421E-10
|
|
|
|
Lanczos iteration: 127
|
|
alpha(00000127)= 0.00000577191469 0.00000011303271
|
|
beta (00000127)= 14.02798610197162
|
|
gamma(00000127)= 14.02798610197161 -0.00000041136544
|
|
z1= 1 0.337960221136138E-08 -0.311719681839843E-01
|
|
z1= 2 0.153582377416152E-06 -0.264167955153053E-08
|
|
z1= 3 0.297631054484632E-10 0.723275406358327E-05
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|
|
|
Lanczos iteration: 128
|
|
alpha(00000128)= 0.00000861290920 0.00000016563999
|
|
beta (00000128)= 13.84618935981235
|
|
gamma(00000128)= 13.84618935981234 -0.00000052729032
|
|
z1= 1 -0.392213464590005E-09 0.444267719800618E-07
|
|
z1= 2 0.106919824077728E+00 0.120437344543253E-07
|
|
z1= 3 -0.591288340835183E-05 0.107084923530858E-09
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|
|
|
Lanczos iteration: 129
|
|
alpha(00000129)= 0.00000965009145 0.00000019037458
|
|
beta (00000129)= 14.00669912046862
|
|
gamma(00000129)= 14.00669912046861 -0.00000068619195
|
|
z1= 1 -0.340571462006878E-08 0.301681714905982E-01
|
|
z1= 2 -0.215583530006159E-06 0.388127183061099E-08
|
|
z1= 3 0.665532398279587E-10 -0.699936325993890E-05
|
|
|
|
Lanczos iteration: 130
|
|
alpha(00000130)= 0.00001413632235 0.00000027684152
|
|
beta (00000130)= 13.84354528615593
|
|
gamma(00000130)= 13.84354528615590 -0.00000088502067
|
|
z1= 1 -0.145171535008690E-09 -0.823757564796451E-07
|
|
z1= 2 -0.107309838327135E+00 -0.174200154934363E-07
|
|
z1= 3 0.651715144649203E-05 0.243751535397691E-10
|
|
|
|
Lanczos iteration: 131
|
|
alpha(00000131)= 0.00001536705356 0.00000030611794
|
|
beta (00000131)= 14.04036563597901
|
|
gamma(00000131)= 14.04036563597896 -0.00000111221736
|
|
z1= 1 0.658855121419761E-08 -0.369954302506726E-01
|
|
z1= 2 0.319245514468993E-06 -0.584726017063358E-08
|
|
z1= 3 0.173713266423827E-09 0.858735137724717E-05
|
|
|
|
Lanczos iteration: 132
|
|
alpha(00000132)= 0.00001913266408 0.00000038589338
|
|
beta (00000132)= 13.94578858442794
|
|
gamma(00000132)= 13.94578858442788 -0.00000129313635
|
|
z1= 1 0.137749394362189E-08 0.143934077456057E-06
|
|
z1= 2 0.107716292549119E+00 0.259989496854105E-07
|
|
z1= 3 -0.650533173113759E-05 -0.103300901236198E-10
|
|
|
|
Lanczos iteration: 133
|
|
alpha(00000133)= 0.00002480656833 0.00000050088678
|
|
beta (00000133)= 13.91917754123826
|
|
gamma(00000133)= 13.91917754123816 -0.00000164463196
|
|
z1= 1 -0.117682153929966E-07 0.321897063701799E-01
|
|
z1= 2 -0.467456312141909E-06 0.879357412911163E-08
|
|
z1= 3 -0.161652808628454E-10 -0.747058306394509E-05
|
|
|
|
Lanczos iteration: 134
|
|
alpha(00000134)= 0.00003466521287 0.00000070130785
|
|
beta (00000134)= 13.85768178005858
|
|
gamma(00000134)= 13.85768178005840 -0.00000221854037
|
|
z1= 1 -0.138068940907576E-08 -0.138758888438914E-06
|
|
z1= 2 -0.108353504160840E+00 -0.387599510483850E-07
|
|
z1= 3 0.651453243971915E-05 -0.161086471219614E-10
|
|
|
|
Lanczos iteration: 135
|
|
alpha(00000135)= 0.00003713531357 0.00000076040886
|
|
beta (00000135)= 14.05472093340794
|
|
gamma(00000135)= 14.05472093340768 -0.00000272765091
|
|
z1= 1 0.113388110724258E-07 -0.271668613139495E-01
|
|
z1= 2 0.730020203138338E-06 -0.141581048205086E-07
|
|
z1= 3 0.279407361966606E-10 0.630246105584628E-05
|
|
|
|
Lanczos iteration: 136
|
|
alpha(00000136)= 0.00002996671057 0.00000063362325
|
|
beta (00000136)= 14.19784705467630
|
|
gamma(00000136)= 14.19784705467606 -0.00000260224035
|
|
z1= 1 0.316278677981312E-08 0.229973179619919E-06
|
|
z1= 2 0.106839342908168E+00 0.592725239202921E-07
|
|
z1= 3 -0.645132819679248E-05 0.337119070532373E-09
|
|
|
|
Lanczos iteration: 137
|
|
alpha(00000137)= 0.00007557222899 0.00000155561684
|
|
beta (00000137)= 13.46163570884501
|
|
gamma(00000137)= 13.46163570884445 -0.00000387278282
|
|
z1= 1 -0.190962523487763E-07 0.258600222795238E-01
|
|
z1= 2 -0.998858505030364E-06 0.197881742527143E-07
|
|
z1= 3 0.181532048187722E-09 -0.599773429599312E-05
|
|
|
|
Lanczos iteration: 138
|
|
alpha(00000138)= 0.00009494388261 0.00000196933817
|
|
beta (00000138)= 13.94049491473064
|
|
gamma(00000138)= 13.94049491472914 -0.00000646771858
|
|
z1= 1 -0.446791564952541E-08 -0.287046239538829E-06
|
|
z1= 2 -0.101834943836711E+00 -0.862080965234907E-07
|
|
z1= 3 0.592518893323725E-05 -0.216616837968918E-09
|
|
|
|
Lanczos iteration: 139
|
|
alpha(00000139)= 0.00013849881927 0.00000288217464
|
|
beta (00000139)= 13.79894457710914
|
|
gamma(00000139)= 13.79894457710635 -0.00000877675023
|
|
z1= 1 0.247939004853426E-07 -0.328993280903523E-01
|
|
z1= 2 0.169071375128475E-05 -0.341513723169483E-07
|
|
z1= 3 -0.841702152029979E-10 0.763499622782744E-05
|
|
|
|
Lanczos iteration: 140
|
|
alpha(00000140)= 0.00010135607650 0.00000216358521
|
|
beta (00000140)= 14.36079416759506
|
|
gamma(00000140)= 14.36079416759196 -0.00000942609232
|
|
z1= 1 0.163707383974876E-07 0.880966941380933E-06
|
|
z1= 2 0.964671966806548E-01 0.143500211271594E-06
|
|
z1= 3 -0.638341179327603E-05 0.241901184364650E-09
|
|
|
|
Lanczos iteration: 141
|
|
alpha(00000141)= 0.00017729500604 0.00000376348060
|
|
beta (00000141)= 13.70366936492795
|
|
gamma(00000141)= 13.70366936492393 -0.00001049801219
|
|
z1= 1 -0.741275576101803E-07 0.305037156762471E-01
|
|
z1= 2 -0.245517164709875E-05 0.504893049437827E-07
|
|
z1= 3 0.235252269979962E-09 -0.707772747536067E-05
|
|
|
|
Lanczos iteration: 142
|
|
alpha(00000142)= 0.00031225792877 0.00000661677974
|
|
beta (00000142)= 13.61603964922097
|
|
gamma(00000142)= 13.61603964920867 -0.00001830497288
|
|
z1= 1 -0.133932188718464E-07 -0.717587181196461E-06
|
|
z1= 2 -0.961988659955440E-01 -0.216157784369498E-06
|
|
z1= 3 0.583792852834206E-05 -0.942828939559169E-10
|
|
|
|
Lanczos iteration: 143
|
|
alpha(00000143)= 0.00035459935289 0.00000758278609
|
|
beta (00000143)= 14.04836583466318
|
|
gamma(00000143)= 14.04836583463955 -0.00002576686429
|
|
z1= 1 0.636048068159647E-07 -0.276102463150602E-01
|
|
z1= 2 0.450352071104230E-05 -0.938603432379019E-07
|
|
z1= 3 -0.368902391991982E-09 0.640498586389020E-05
|
|
|
|
Lanczos iteration: 144
|
|
alpha(00000144)= 0.00039024182895 0.00000843369438
|
|
beta (00000144)= 14.05355022890805
|
|
gamma(00000144)= 14.05355022887834 -0.00002890030325
|
|
z1= 1 0.399617438491123E-07 0.198901270137765E-05
|
|
z1= 2 0.958676916773064E-01 0.391038903937446E-06
|
|
z1= 3 -0.657240422479983E-05 0.138039455844752E-09
|
|
|
|
Lanczos iteration: 145
|
|
alpha(00000145)= 0.00067827467325 0.00001465334697
|
|
beta (00000145)= 13.63968208883577
|
|
gamma(00000145)= 13.63968208877622 -0.00004030751559
|
|
z1= 1 -0.175255094124903E-06 0.243289133206762E-01
|
|
z1= 2 -0.737003825310787E-05 0.155648056567372E-06
|
|
z1= 3 0.945166735043286E-09 -0.564215999868208E-05
|
|
|
|
Lanczos iteration: 146
|
|
alpha(00000146)= 0.00080531622907 0.00001754966870
|
|
beta (00000146)= 14.00064332194580
|
|
gamma(00000146)= 14.00064332182759 -0.00005753312070
|
|
z1= 1 -0.374476601572305E-07 -0.181282767431721E-05
|
|
z1= 2 -0.927609381703110E-01 -0.655938623383300E-06
|
|
z1= 3 0.553203868759695E-05 0.286550675983025E-10
|
|
|
|
Lanczos iteration: 147
|
|
alpha(00000147)= 0.00091749773583 0.00002020038444
|
|
beta (00000147)= 14.02597222948684
|
|
gamma(00000147)= 14.02597222932608 -0.00006715508100
|
|
z1= 1 0.159676597668020E-06 -0.232287429279576E-01
|
|
z1= 2 0.125834807306682E-04 -0.269291595576549E-06
|
|
z1= 3 -0.706556040097201E-09 0.538678975482828E-05
|
|
|
|
Lanczos iteration: 148
|
|
alpha(00000148)= 0.00141951037511 0.00003135024270
|
|
beta (00000148)= 13.75039178422511
|
|
gamma(00000148)= 13.75039178393384 -0.00008949999782
|
|
z1= 1 0.103132978553052E-06 0.488221586297873E-05
|
|
z1= 2 0.930807485774646E-01 0.111324127329909E-05
|
|
z1= 3 -0.655277404442557E-05 -0.963043890037669E-09
|
|
|
|
Lanczos iteration: 149
|
|
alpha(00000149)= 0.00220770007014 0.00004897241883
|
|
beta (00000149)= 13.72312719056893
|
|
gamma(00000149)= 13.72312718986732 -0.00013876746471
|
|
z1= 1 -0.441784528155872E-06 0.252163010041349E-01
|
|
z1= 2 -0.218878431800840E-04 0.474799734937559E-06
|
|
z1= 3 0.229928085649721E-08 -0.584804224505233E-05
|
|
|
|
Lanczos iteration: 150
|
|
alpha(00000150)= 0.00306272405912 0.00006849004644
|
|
beta (00000150)= 13.84263088435567
|
|
gamma(00000150)= 13.84263088285659 -0.00020372138183
|
|
z1= 1 -0.167413659171172E-06 -0.769614681959094E-05
|
|
z1= 2 -0.904813903400083E-01 -0.200557270472370E-05
|
|
z1= 3 0.576584128695487E-05 0.234086723513244E-08
|
|
End of Lanczos iterations
|
|
Finished linear response calculation...
|
|
|
|
lr_magnons_m : 115.74s CPU 121.18s WALL ( 1 calls)
|
|
lr_solve_e : 0.42s CPU 0.45s WALL ( 1 calls)
|
|
one_step : 111.29s CPU 116.23s WALL ( 150 calls)
|
|
|
|
lr_apply : 108.94s CPU 113.84s WALL ( 300 calls)
|
|
lr_apply_int : 108.49s CPU 113.39s WALL ( 300 calls)
|
|
|
|
h_psi : 36.42s CPU 37.75s WALL ( 18163 calls)
|
|
lr_calc_dens : 36.84s CPU 38.24s WALL ( 300 calls)
|
|
lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dv_of_drho : 0.05s CPU 0.05s WALL ( 300 calls)
|
|
ortho : 1.59s CPU 1.66s WALL ( 16856 calls)
|
|
|
|
|
|
US routines
|
|
|
|
General routines
|
|
calbec : 0.33s CPU 0.34s WALL ( 18163 calls)
|
|
fft : 0.03s CPU 0.03s WALL ( 914 calls)
|
|
fftw : 82.11s CPU 85.89s WALL ( 3536052 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 2400 calls)
|
|
davcio : 0.90s CPU 0.98s WALL ( 51171 calls)
|
|
|
|
Parallel routines
|
|
|
|
|
|
turboMAGNON : 1m55.74s CPU 2m 1.27s WALL
|
|
|
|
|
|
This run was terminated on: 15:35:43 1Jun2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|