mirror of https://gitlab.com/QEF/q-e.git
5928 lines
510 KiB
Plaintext
5928 lines
510 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.8 starts on 9Jan2024 at 13:27:27
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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36031 MiB available memory on the printing compute node when the environment starts
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Reading input from epw1.in
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WARNING: The specified dis_win_min is ignored.
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You should instead use bands_skipped = 'exclude_bands = ...'
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to control the lower bound of band manifold.
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Reading supplied temperature list.
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Reading xml data from directory:
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./mos2.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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 253 253 109 17131 17131 4855
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Using Slab Decomposition
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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The code is running with the 2D cutoff
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Please refer to:
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Sohier, T., Calandra, M., & Mauri, F. (2017),
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Density functional perturbation theory for gated two-dimensional heterostructu
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res:
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Theoretical developments and application to flexural phonons in graphene.
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Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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Check: negative core charge= -0.000002
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Reading collected, re-writing distributed wavefunctions
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--
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bravais-lattice index = 4
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lattice parameter (a_0) = 6.0202 a.u.
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unit-cell volume = 1008.3196 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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kinetic-energy cut-off = 25.0000 Ry
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charge density cut-off = 100.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 6.02019 celldm(2)= 0.00000 celldm(3)= 5.33626
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 5.3363 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.0000 0.5774 0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 0.0000 0.1874 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
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2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
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3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 91.8038 ( 17131 G-vectors) FFT grid: ( 20, 20,108)
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number of k points= 16
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
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k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
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k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0625000
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k( 5) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
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k( 6) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
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k( 7) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0625000
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k( 8) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0625000
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k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0625000
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k( 10) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0625000
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k( 11) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0625000
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k( 12) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0625000
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k( 13) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0625000
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k( 14) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0625000
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k( 15) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0625000
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k( 16) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0625000
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PseudoPot. # 1 for Mo read from file:
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../../pseudo/Mo-PBE.upf
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MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
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Pseudo is Norm-conserving + core correction, Zval = 14.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1640 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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PseudoPot. # 2 for S read from file:
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../../pseudo/S-PBE.upf
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MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
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Pseudo is Norm-conserving + core correction, Zval = 6.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1148 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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EPW : 0.32s CPU 0.36s WALL
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EPW : 0.32s CPU 0.36s WALL
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-------------------------------------------------------------------
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Wannierization on 4 x 4 x 1 electronic grid
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-------------------------------------------------------------------
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Spin CASE ( non-collinear )
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Initializing Wannier90
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Initial Wannier projections
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( 0.33333 0.66667 0.00000) : l = 2 mr = 1
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( 0.33333 0.66667 0.00000) : l = 2 mr = 1
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( 0.33333 0.66667 0.00000) : l = 2 mr = 2
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( 0.33333 0.66667 0.00000) : l = 2 mr = 2
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( 0.33333 0.66667 0.00000) : l = 2 mr = 3
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( 0.33333 0.66667 0.00000) : l = 2 mr = 3
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( 0.33333 0.66667 0.00000) : l = 2 mr = 4
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( 0.33333 0.66667 0.00000) : l = 2 mr = 4
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( 0.33333 0.66667 0.00000) : l = 2 mr = 5
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( 0.33333 0.66667 0.00000) : l = 2 mr = 5
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- Number of bands is ( 10)
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- Number of total bands is ( 34)
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- Number of excluded bands is ( 24)
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- Number of wannier functions is ( 10)
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- All guiding functions are given
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Reading data about k-point neighbours
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- All neighbours are found
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AMN
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k points = 16 in 4 pools
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1 of 4 on ionode
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2 of 4 on ionode
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3 of 4 on ionode
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4 of 4 on ionode
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AMN calculated
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MMN
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k points = 16 in 4 pools
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1 of 4 on ionode
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2 of 4 on ionode
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3 of 4 on ionode
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4 of 4 on ionode
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MMN calculated
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Running Wannier90
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Wannier Function centers (cartesian, alat) and spreads (ang):
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( -0.05452 0.60883 -0.00000) : 3.41473
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( -0.05452 0.60883 -0.00000) : 3.41473
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( -0.00000 0.45161 -0.00000) : 4.11189
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( 0.00000 0.45161 -0.00000) : 4.11189
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( 0.00000 0.71603 0.00000) : 4.11458
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( -0.00000 0.71603 0.00000) : 4.11458
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( -0.00000 0.51439 0.00000) : 3.41476
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( -0.00000 0.51439 0.00000) : 3.41476
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( 0.05452 0.60883 0.00000) : 3.41475
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( 0.05452 0.60883 0.00000) : 3.41475
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-------------------------------------------------------------------
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WANNIER : 3.40s CPU 3.48s WALL ( 1 calls)
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-------------------------------------------------------------------
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.08s CPU 0.09s WALL ( 1 calls)
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Area is 31.38708819 [Bohr^2]
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------------------------------------
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Quadrupole tensor is correctly read:
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------------------------------------
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atom dir Qxx Qyy Qzz Qyz Qxz Qxy
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1 x 0.00000 0.00000 0.00000 0.00000 0.00000 -5.53266
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1 y -5.53266 5.53266 0.00000 0.00000 0.00000 0.00000
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1 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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2 x 0.00000 0.00000 0.00000 0.00000 -0.17419 -0.39121
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2 y -0.39122 0.39121 0.00000 -0.17419 0.00000 0.00000
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2 z 7.85763 7.85763 -0.29698 0.00000 0.00000 0.00000
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3 x 0.00000 0.00000 0.00000 0.00000 0.17419 -0.39121
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3 y -0.39122 0.39121 0.00000 0.17419 0.00000 0.00000
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3 z -7.85763 -7.85763 0.29698 0.00000 0.00000 0.00000
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Symmetries of Bravais lattice: 24
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Symmetries of crystal: 12
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===================================================================
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irreducible q point # 1
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===================================================================
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Symmetries of small group of q: 12
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in addition sym. q -> -q+G:
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Read dielectric tensor and effective charges
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Imposing acoustic sum rule on the dynamical matrix
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q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
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===================================================================
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irreducible q point # 2
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===================================================================
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Symmetries of small group of q: 4
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in addition sym. q -> -q+G:
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 -0.577350269 0.000000000
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2 0.500000000 0.288675135 0.000000000
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3 -0.500000000 0.288675135 0.000000000
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Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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q( 2 ) = ( 0.0000000 -0.5773503 0.0000000 )
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q( 3 ) = ( 0.5000000 0.2886751 0.0000000 )
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q( 4 ) = ( -0.5000000 0.2886751 0.0000000 )
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Writing epmatq on .epb files
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The .epb files have been correctly written
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Computes the analytic long-range interaction for polar materials [lpolar]
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 19
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Number of WS vectors for phonons 7
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Number of WS vectors for electron-phonon 7
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Maximum number of cores for efficient parallelization 63
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Results may improve by using use_ws == .TRUE.
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Inside velocity step 1
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Velocity matrix elements calculated
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Find optimal range separation length L
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L 27.33333 Bohr with IFC = 1.078787038815
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L 18.55556 Bohr with IFC = 1.078781447584
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L 12.70370 Bohr with IFC = 1.078638426310
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L 16.60494 Bohr with IFC = 1.078769296089
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L 14.00412 Bohr with IFC = 1.078709890499
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L 12.27023 Bohr with IFC = 1.078606852054
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L 11.11431 Bohr with IFC = 1.078522765141
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L 10.34370 Bohr with IFC = 1.078518924332
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L 10.85744 Bohr with IFC = 1.078512094255
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L 10.51495 Bohr with IFC = 1.078511038945
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L 10.74328 Bohr with IFC = 1.078509719202
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L 10.59106 Bohr with IFC = 1.078509570301
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L 10.69254 Bohr with IFC = 1.078509252502
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L 10.62488 Bohr with IFC = 1.078509267476
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L 10.66998 Bohr with IFC = 1.078509173472
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L 10.63992 Bohr with IFC = 1.078509197780
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L 10.65996 Bohr with IFC = 1.078509164830
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L 10.64660 Bohr with IFC = 1.078509179265
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L 10.65551 Bohr with IFC = 1.078509166321
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L 10.66145 Bohr with IFC = 1.078509165065
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L 10.65749 Bohr with IFC = 1.078509165250
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L 10.66013 Bohr with IFC = 1.078509164838
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L 10.65837 Bohr with IFC = 1.078509164984
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L 10.65954 Bohr with IFC = 1.078509164829
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L 10.66032 Bohr with IFC = 1.078509164853
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L 10.65980 Bohr with IFC = 1.078509164826
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L 10.65945 Bohr with IFC = 1.078509164833
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L 10.65968 Bohr with IFC = 1.078509164826
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L 10.65984 Bohr with IFC = 1.078509164827
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L 10.65974 Bohr with IFC = 1.078509164826
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L 10.65980 Bohr with IFC = 1.078509164826
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L 10.65976 Bohr with IFC = 1.078509164826
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L 10.65973 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65974 Bohr with IFC = 1.078509164826
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L 10.65974 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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L 10.65975 Bohr with IFC = 1.078509164826
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In-plane polarizability in cartesian axis
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15.4037473785559 -5.676459467344822E-015
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-5.676459467344822E-015 15.4037473785537
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Out-of-plane polarizability in cartesian axis 0.774951257983103
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Bloch2wane: 1 / 4
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Bloch2wane: 2 / 4
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Bloch2wane: 3 / 4
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Bloch2wane: 4 / 4
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Bloch2wanp: 1 / 2
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Bloch2wanp: 2 / 2
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Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
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===================================================================
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Memory usage: VmHWM = 103Mb
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VmPeak = 3830Mb
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===================================================================
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Using uniform q-mesh: 6 1 1
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Size of q point mesh for interpolation: 6
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Using uniform k-mesh: 1 1 1
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Size of k point mesh for interpolation: 2
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Max number of k points per pool: 2
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Fermi energy coarse grid = -5.953587 eV
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Skipping the first 24 bands:
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The Fermi level will be determined with 2.00000 electrons
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Fermi energy is calculated from the fine k-mesh: Ef = -4.456605 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 1 ebndmin = -5.954 eV
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ibndmax = 10 ebndmax = -2.960 eV
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Number of ep-matrix elements per pool : 900 ~= 7.03 Kb (@ 8 bytes/ DP)
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We only need to compute 6 q-points
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Electron-phonon vertex |g| (meV)
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iq = 1 coord.: 0.0000000 0.0000000 0.0000000
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
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------------------------------------------------------------------------------
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1 1 1 -5.9536 -5.9536 -0.0000008435 0.4564731316E-02
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1 1 2 -5.9536 -5.9536 -0.0000006915 0.4564731316E-02
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|
8 8 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
8 8 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
8 8 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 8 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 8 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
8 8 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 8 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 8 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
8 9 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
8 9 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
8 9 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
8 9 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 9 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 9 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
8 9 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 9 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 9 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
8 10 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
8 10 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
8 10 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
8 10 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 10 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
8 10 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
8 10 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 10 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
8 10 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
9 1 1 -2.9596 -5.9536 -0.0000008435 0.3123213614E+03
|
|
9 1 2 -2.9596 -5.9536 -0.0000006915 0.3123213614E+03
|
|
9 1 3 -2.9596 -5.9536 0.0000006910 0.3123213614E+03
|
|
9 1 4 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
9 1 5 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
9 1 6 -2.9596 -5.9536 51.5024349215 0.8013076046E-05
|
|
9 1 7 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
9 1 8 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
9 1 9 -2.9596 -5.9536 65.0644506134 0.3823548677E-05
|
|
9 2 1 -2.9596 -5.9536 -0.0000008435 0.3123213614E+03
|
|
9 2 2 -2.9596 -5.9536 -0.0000006915 0.3123213614E+03
|
|
9 2 3 -2.9596 -5.9536 0.0000006910 0.3123213614E+03
|
|
9 2 4 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
9 2 5 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
9 2 6 -2.9596 -5.9536 51.5024349215 0.8013076046E-05
|
|
9 2 7 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
9 2 8 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
9 2 9 -2.9596 -5.9536 65.0644506134 0.3823548677E-05
|
|
9 3 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
9 3 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
9 3 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
9 3 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 3 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 3 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
9 3 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 3 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 3 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
9 4 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
9 4 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
9 4 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
9 4 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 4 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 4 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
9 4 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 4 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 4 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
9 5 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
9 5 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
9 5 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
9 5 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 5 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 5 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
9 5 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 5 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 5 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
9 6 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
9 6 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
9 6 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
9 6 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 6 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
9 6 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
9 6 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 6 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
9 6 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
9 7 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
9 7 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
9 7 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
9 7 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 7 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 7 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
9 7 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 7 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 7 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
9 8 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
9 8 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
9 8 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
9 8 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 8 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 8 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
9 8 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 8 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 8 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
9 9 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
9 9 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
9 9 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
9 9 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 9 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 9 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
9 9 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 9 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 9 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
9 10 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
9 10 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
9 10 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
9 10 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 10 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
9 10 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
9 10 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 10 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
9 10 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
10 1 1 -2.9596 -5.9536 -0.0000008435 0.3123213614E+03
|
|
10 1 2 -2.9596 -5.9536 -0.0000006915 0.3123213614E+03
|
|
10 1 3 -2.9596 -5.9536 0.0000006910 0.3123213614E+03
|
|
10 1 4 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
10 1 5 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
10 1 6 -2.9596 -5.9536 51.5024349215 0.8013076046E-05
|
|
10 1 7 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
10 1 8 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
10 1 9 -2.9596 -5.9536 65.0644506134 0.3823548677E-05
|
|
10 2 1 -2.9596 -5.9536 -0.0000008435 0.3123213614E+03
|
|
10 2 2 -2.9596 -5.9536 -0.0000006915 0.3123213614E+03
|
|
10 2 3 -2.9596 -5.9536 0.0000006910 0.3123213614E+03
|
|
10 2 4 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
10 2 5 -2.9596 -5.9536 37.2187877650 0.4268987635E-05
|
|
10 2 6 -2.9596 -5.9536 51.5024349215 0.8013076046E-05
|
|
10 2 7 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
10 2 8 -2.9596 -5.9536 58.1735244777 0.1779811227E+02
|
|
10 2 9 -2.9596 -5.9536 65.0644506134 0.3823548677E-05
|
|
10 3 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
10 3 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
10 3 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
10 3 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 3 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 3 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
10 3 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 3 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 3 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
10 4 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
10 4 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
10 4 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
10 4 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 4 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 4 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
10 4 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 4 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 4 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
10 5 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
10 5 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
10 5 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
10 5 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 5 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 5 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
10 5 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 5 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 5 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
10 6 1 -2.9596 -3.1959 -0.0000008435 0.1611313055E+04
|
|
10 6 2 -2.9596 -3.1959 -0.0000006915 0.1611313055E+04
|
|
10 6 3 -2.9596 -3.1959 0.0000006910 0.1611313055E+04
|
|
10 6 4 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 6 5 -2.9596 -3.1959 37.2187877650 0.2677343336E+02
|
|
10 6 6 -2.9596 -3.1959 51.5024349215 0.5806894156E-05
|
|
10 6 7 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 6 8 -2.9596 -3.1959 58.1735244777 0.1090776970E-04
|
|
10 6 9 -2.9596 -3.1959 65.0644506134 0.5242695138E+02
|
|
10 7 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
10 7 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
10 7 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
10 7 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 7 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 7 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
10 7 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 7 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 7 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
10 8 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
10 8 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
10 8 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
10 8 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 8 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 8 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
10 8 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 8 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 8 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
10 9 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
10 9 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
10 9 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
10 9 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 9 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 9 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
10 9 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 9 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 9 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
10 10 1 -2.9596 -2.9596 -0.0000008435 0.4983860628E+01
|
|
10 10 2 -2.9596 -2.9596 -0.0000006915 0.4983860628E+01
|
|
10 10 3 -2.9596 -2.9596 0.0000006910 0.4983860628E+01
|
|
10 10 4 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 10 5 -2.9596 -2.9596 37.2187877650 0.1332903574E-04
|
|
10 10 6 -2.9596 -2.9596 51.5024349215 0.1907851934E+02
|
|
10 10 7 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 10 8 -2.9596 -2.9596 58.1735244777 0.3318144582E+02
|
|
10 10 9 -2.9596 -2.9596 65.0644506134 0.2379483238E-05
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 2 coord.: 0.1666667 0.0000000 0.0000000
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
1 1 1 -5.9536 -6.2619 8.1208036445 0.5960277860E-01
|
|
1 1 2 -5.9536 -6.2619 12.8013397201 0.3970705806E-05
|
|
1 1 3 -5.9536 -6.2619 16.9241480785 0.7751423994E+01
|
|
1 1 4 -5.9536 -6.2619 37.4211845988 0.2272925866E-05
|
|
1 1 5 -5.9536 -6.2619 37.9555968809 0.2402288509E-05
|
|
1 1 6 -5.9536 -6.2619 50.0205664440 0.4593261004E+02
|
|
1 1 7 -5.9536 -6.2619 54.7843478590 0.2525319368E+02
|
|
1 1 8 -5.9536 -6.2619 56.0926512424 0.1091924978E-01
|
|
1 1 9 -5.9536 -6.2619 61.0818783158 0.1104774708E-05
|
|
1 2 1 -5.9536 -6.2619 8.1208036445 0.5960277860E-01
|
|
1 2 2 -5.9536 -6.2619 12.8013397201 0.3970705806E-05
|
|
1 2 3 -5.9536 -6.2619 16.9241480785 0.7751423994E+01
|
|
1 2 4 -5.9536 -6.2619 37.4211845988 0.2272925866E-05
|
|
1 2 5 -5.9536 -6.2619 37.9555968809 0.2402288509E-05
|
|
1 2 6 -5.9536 -6.2619 50.0205664440 0.4593261004E+02
|
|
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9 3 9 -2.9596 -3.6686 61.0818783158 0.2024211141E-05
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9 7 3 -2.9596 -3.2054 16.9241480785 0.7046196700E-05
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|
9 7 7 -2.9596 -3.2054 54.7843478590 0.1178377186E-04
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|
9 7 8 -2.9596 -3.2054 56.0926512424 0.1332899350E-04
|
|
9 7 9 -2.9596 -3.2054 61.0818783158 0.3656782061E+02
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|
9 8 1 -2.9596 -3.2054 8.1208036445 0.2237235833E-04
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|
9 8 2 -2.9596 -3.2054 12.8013397201 0.3267814594E+02
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|
9 8 3 -2.9596 -3.2054 16.9241480785 0.7046196700E-05
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|
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9 8 8 -2.9596 -3.2054 56.0926512424 0.1332899350E-04
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9 8 9 -2.9596 -3.2054 61.0818783158 0.3656782061E+02
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|
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10 1 8 -2.9596 -6.2619 56.0926512424 0.2765889958E+02
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10 1 9 -2.9596 -6.2619 61.0818783158 0.3164173555E-05
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10 2 1 -2.9596 -6.2619 8.1208036445 0.2205436900E+02
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10 2 3 -2.9596 -6.2619 16.9241480785 0.2549961350E+02
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10 2 4 -2.9596 -6.2619 37.4211845988 0.5297547721E-05
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10 2 7 -2.9596 -6.2619 54.7843478590 0.1309818292E+02
|
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10 2 8 -2.9596 -6.2619 56.0926512424 0.2765889958E+02
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10 2 9 -2.9596 -6.2619 61.0818783158 0.3164173555E-05
|
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10 3 1 -2.9596 -3.6686 8.1208036445 0.1111351870E+02
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|
10 3 2 -2.9596 -3.6686 12.8013397201 0.1236998958E-04
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|
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10 3 5 -2.9596 -3.6686 37.9555968809 0.1427183617E-04
|
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10 3 6 -2.9596 -3.6686 50.0205664440 0.1140506465E+02
|
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10 3 7 -2.9596 -3.6686 54.7843478590 0.4406642469E+02
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10 3 8 -2.9596 -3.6686 56.0926512424 0.2104626395E+02
|
|
10 3 9 -2.9596 -3.6686 61.0818783158 0.2024211141E-05
|
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10 4 1 -2.9596 -3.6686 8.1208036445 0.1111351870E+02
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|
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|
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10 4 5 -2.9596 -3.6686 37.9555968809 0.1427183617E-04
|
|
10 4 6 -2.9596 -3.6686 50.0205664440 0.1140506465E+02
|
|
10 4 7 -2.9596 -3.6686 54.7843478590 0.4406642469E+02
|
|
10 4 8 -2.9596 -3.6686 56.0926512424 0.2104626395E+02
|
|
10 4 9 -2.9596 -3.6686 61.0818783158 0.2024211141E-05
|
|
10 5 1 -2.9596 -3.3370 8.1208036445 0.1359184453E+02
|
|
10 5 2 -2.9596 -3.3370 12.8013397201 0.1065826368E-04
|
|
10 5 3 -2.9596 -3.3370 16.9241480785 0.9745850420E+01
|
|
10 5 4 -2.9596 -3.3370 37.4211845988 0.6141888311E-05
|
|
10 5 5 -2.9596 -3.3370 37.9555968809 0.1274293706E-04
|
|
10 5 6 -2.9596 -3.3370 50.0205664440 0.3523462155E+02
|
|
10 5 7 -2.9596 -3.3370 54.7843478590 0.2646939788E+02
|
|
10 5 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
10 5 9 -2.9596 -3.3370 61.0818783158 0.4000463669E-05
|
|
10 6 1 -2.9596 -3.3370 8.1208036445 0.1359184453E+02
|
|
10 6 2 -2.9596 -3.3370 12.8013397201 0.1065826368E-04
|
|
10 6 3 -2.9596 -3.3370 16.9241480785 0.9745850420E+01
|
|
10 6 4 -2.9596 -3.3370 37.4211845988 0.6141888311E-05
|
|
10 6 5 -2.9596 -3.3370 37.9555968809 0.1274293706E-04
|
|
10 6 6 -2.9596 -3.3370 50.0205664440 0.3523462155E+02
|
|
10 6 7 -2.9596 -3.3370 54.7843478590 0.2646939788E+02
|
|
10 6 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
10 6 9 -2.9596 -3.3370 61.0818783158 0.4000463669E-05
|
|
10 7 1 -2.9596 -3.2054 8.1208036445 0.2237235833E-04
|
|
10 7 2 -2.9596 -3.2054 12.8013397201 0.3267814594E+02
|
|
10 7 3 -2.9596 -3.2054 16.9241480785 0.7046196700E-05
|
|
10 7 4 -2.9596 -3.2054 37.4211845988 0.4147064156E+02
|
|
10 7 5 -2.9596 -3.2054 37.9555968809 0.1911657573E+02
|
|
10 7 6 -2.9596 -3.2054 50.0205664440 0.7305913358E-05
|
|
10 7 7 -2.9596 -3.2054 54.7843478590 0.1178377186E-04
|
|
10 7 8 -2.9596 -3.2054 56.0926512424 0.1332899350E-04
|
|
10 7 9 -2.9596 -3.2054 61.0818783158 0.3656782061E+02
|
|
10 8 1 -2.9596 -3.2054 8.1208036445 0.2237235833E-04
|
|
10 8 2 -2.9596 -3.2054 12.8013397201 0.3267814594E+02
|
|
10 8 3 -2.9596 -3.2054 16.9241480785 0.7046196700E-05
|
|
10 8 4 -2.9596 -3.2054 37.4211845988 0.4147064156E+02
|
|
10 8 5 -2.9596 -3.2054 37.9555968809 0.1911657573E+02
|
|
10 8 6 -2.9596 -3.2054 50.0205664440 0.7305913358E-05
|
|
10 8 7 -2.9596 -3.2054 54.7843478590 0.1178377186E-04
|
|
10 8 8 -2.9596 -3.2054 56.0926512424 0.1332899350E-04
|
|
10 8 9 -2.9596 -3.2054 61.0818783158 0.3656782061E+02
|
|
10 9 1 -2.9596 -2.6128 8.1208036445 0.1668981566E-04
|
|
10 9 2 -2.9596 -2.6128 12.8013397201 0.1478394004E+02
|
|
10 9 3 -2.9596 -2.6128 16.9241480785 0.6271019300E-05
|
|
10 9 4 -2.9596 -2.6128 37.4211845988 0.2035091736E+02
|
|
10 9 5 -2.9596 -2.6128 37.9555968809 0.1395428512E+02
|
|
10 9 6 -2.9596 -2.6128 50.0205664440 0.8301888158E-05
|
|
10 9 7 -2.9596 -2.6128 54.7843478590 0.6162650480E-05
|
|
10 9 8 -2.9596 -2.6128 56.0926512424 0.7276607810E-05
|
|
10 9 9 -2.9596 -2.6128 61.0818783158 0.5410553894E+02
|
|
10 10 1 -2.9596 -2.6128 8.1208036445 0.1668981566E-04
|
|
10 10 2 -2.9596 -2.6128 12.8013397201 0.1478394004E+02
|
|
10 10 3 -2.9596 -2.6128 16.9241480785 0.6271019300E-05
|
|
10 10 4 -2.9596 -2.6128 37.4211845988 0.2035091736E+02
|
|
10 10 5 -2.9596 -2.6128 37.9555968809 0.1395428512E+02
|
|
10 10 6 -2.9596 -2.6128 50.0205664440 0.8301888158E-05
|
|
10 10 7 -2.9596 -2.6128 54.7843478590 0.6162650480E-05
|
|
10 10 8 -2.9596 -2.6128 56.0926512424 0.7276607810E-05
|
|
10 10 9 -2.9596 -2.6128 61.0818783158 0.5410553894E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 3 coord.: 0.3333333 0.0000000 0.0000000
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
1 1 1 -5.9536 -6.8532 13.9953230803 0.4534817539E-01
|
|
1 1 2 -5.9536 -6.8532 15.5732515701 0.4802703003E-05
|
|
1 1 3 -5.9536 -6.8532 25.4497648674 0.1584424289E+02
|
|
1 1 4 -5.9536 -6.8532 37.8227265445 0.2376490333E-05
|
|
1 1 5 -5.9536 -6.8532 40.2669369196 0.1533098251E-05
|
|
1 1 6 -5.9536 -6.8532 42.5006058817 0.2999233820E+02
|
|
1 1 7 -5.9536 -6.8532 51.6991005130 0.1171359920E-01
|
|
1 1 8 -5.9536 -6.8532 51.8591774964 0.3861858886E+02
|
|
1 1 9 -5.9536 -6.8532 53.9601726219 0.1877193250E-05
|
|
1 2 1 -5.9536 -6.8532 13.9953230803 0.4534817539E-01
|
|
1 2 2 -5.9536 -6.8532 15.5732515701 0.4802703003E-05
|
|
1 2 3 -5.9536 -6.8532 25.4497648674 0.1584424289E+02
|
|
1 2 4 -5.9536 -6.8532 37.8227265445 0.2376490333E-05
|
|
1 2 5 -5.9536 -6.8532 40.2669369196 0.1533098251E-05
|
|
1 2 6 -5.9536 -6.8532 42.5006058817 0.2999233820E+02
|
|
1 2 7 -5.9536 -6.8532 51.6991005130 0.1171359920E-01
|
|
1 2 8 -5.9536 -6.8532 51.8591774964 0.3861858886E+02
|
|
1 2 9 -5.9536 -6.8532 53.9601726219 0.1877193250E-05
|
|
1 3 1 -5.9536 -3.7195 13.9953230803 0.8983250216E+01
|
|
1 3 2 -5.9536 -3.7195 15.5732515701 0.3498647115E-05
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10 4 9 -2.9596 -3.7195 53.9601726219 0.4253474535E-05
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10 5 1 -2.9596 -3.5304 13.9953230803 0.1314008909E+02
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10 5 3 -2.9596 -3.5304 25.4497648674 0.2785419153E+02
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10 5 5 -2.9596 -3.5304 40.2669369196 0.7397717289E-05
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10 5 8 -2.9596 -3.5304 51.8591774964 0.3900790469E+02
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10 5 9 -2.9596 -3.5304 53.9601726219 0.5275321990E-05
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10 6 1 -2.9596 -3.5304 13.9953230803 0.1314008909E+02
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10 6 3 -2.9596 -3.5304 25.4497648674 0.2785419153E+02
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10 6 8 -2.9596 -3.5304 51.8591774964 0.3900790469E+02
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10 6 9 -2.9596 -3.5304 53.9601726219 0.5275321990E-05
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10 7 1 -2.9596 -2.6195 13.9953230803 0.3787812109E-04
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10 7 7 -2.9596 -2.6195 51.6991005130 0.1807562016E-04
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|
10 7 8 -2.9596 -2.6195 51.8591774964 0.1334768768E-04
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|
10 7 9 -2.9596 -2.6195 53.9601726219 0.1090436872E+02
|
|
10 8 1 -2.9596 -2.6195 13.9953230803 0.3787812109E-04
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|
10 8 2 -2.9596 -2.6195 15.5732515701 0.6783950076E+02
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10 8 3 -2.9596 -2.6195 25.4497648674 0.1351550339E-04
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10 8 4 -2.9596 -2.6195 37.8227265445 0.7063677781E+02
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|
10 8 5 -2.9596 -2.6195 40.2669369196 0.1756679219E+02
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|
10 8 6 -2.9596 -2.6195 42.5006058817 0.1614008782E-04
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|
10 8 7 -2.9596 -2.6195 51.6991005130 0.1807562016E-04
|
|
10 8 8 -2.9596 -2.6195 51.8591774964 0.1334768768E-04
|
|
10 8 9 -2.9596 -2.6195 53.9601726219 0.1090436872E+02
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10 9 1 -2.9596 -1.8217 13.9953230803 0.1741552754E-04
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10 9 2 -2.9596 -1.8217 15.5732515701 0.1583707473E+02
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10 9 3 -2.9596 -1.8217 25.4497648674 0.1173353366E-04
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|
10 9 4 -2.9596 -1.8217 37.8227265445 0.7604478639E+01
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10 9 5 -2.9596 -1.8217 40.2669369196 0.2660771574E+02
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10 9 6 -2.9596 -1.8217 42.5006058817 0.9191942419E-05
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10 9 7 -2.9596 -1.8217 51.6991005130 0.9951333861E-05
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10 9 8 -2.9596 -1.8217 51.8591774964 0.6211678328E-05
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10 9 9 -2.9596 -1.8217 53.9601726219 0.5549472909E+02
|
|
10 10 1 -2.9596 -1.8217 13.9953230803 0.1741552754E-04
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10 10 2 -2.9596 -1.8217 15.5732515701 0.1583707473E+02
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10 10 3 -2.9596 -1.8217 25.4497648674 0.1173353366E-04
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10 10 4 -2.9596 -1.8217 37.8227265445 0.7604478639E+01
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|
10 10 5 -2.9596 -1.8217 40.2669369196 0.2660771574E+02
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10 10 6 -2.9596 -1.8217 42.5006058817 0.9191942419E-05
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10 10 7 -2.9596 -1.8217 51.6991005130 0.9951333861E-05
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10 10 8 -2.9596 -1.8217 51.8591774964 0.6211678328E-05
|
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10 10 9 -2.9596 -1.8217 53.9601726219 0.5549472909E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 4 coord.: 0.5000000 0.0000000 0.0000000
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
1 1 1 -5.9536 -6.6204 11.6944504561 0.1760605473E-05
|
|
1 1 2 -5.9536 -6.6204 16.1024153644 0.5107748203E-06
|
|
1 1 3 -5.9536 -6.6204 21.8624919357 0.2346583214E+02
|
|
1 1 4 -5.9536 -6.6204 38.0219059549 0.1649819795E-05
|
|
1 1 5 -5.9536 -6.6204 40.4894291382 0.9927937419E-06
|
|
1 1 6 -5.9536 -6.6204 40.7790449172 0.1595491187E+02
|
|
1 1 7 -5.9536 -6.6204 49.3714141253 0.4907543972E-06
|
|
1 1 8 -5.9536 -6.6204 51.5224875237 0.5524257003E+02
|
|
1 1 9 -5.9536 -6.6204 52.1456663232 0.1054811883E-05
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|
1 2 1 -5.9536 -6.6204 11.6944504561 0.1760605473E-05
|
|
1 2 2 -5.9536 -6.6204 16.1024153644 0.5107748203E-06
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|
1 2 3 -5.9536 -6.6204 21.8624919357 0.2346583214E+02
|
|
1 2 4 -5.9536 -6.6204 38.0219059549 0.1649819795E-05
|
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1 2 5 -5.9536 -6.6204 40.4894291382 0.9927937419E-06
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1 2 6 -5.9536 -6.6204 40.7790449172 0.1595491187E+02
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1 2 7 -5.9536 -6.6204 49.3714141253 0.4907543972E-06
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1 2 8 -5.9536 -6.6204 51.5224875237 0.5524257003E+02
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1 2 9 -5.9536 -6.6204 52.1456663232 0.1054811883E-05
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1 3 1 -5.9536 -3.7247 11.6944504561 0.2470918439E-05
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1 3 2 -5.9536 -3.7247 16.1024153644 0.3637389613E+01
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1 3 3 -5.9536 -3.7247 21.8624919357 0.1630163381E-05
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1 3 4 -5.9536 -3.7247 38.0219059549 0.9447787908E-06
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1 3 5 -5.9536 -3.7247 40.4894291382 0.7341995291E-06
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1 3 6 -5.9536 -3.7247 40.7790449172 0.5447104949E-06
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1 3 7 -5.9536 -3.7247 49.3714141253 0.6283165892E+01
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1 3 8 -5.9536 -3.7247 51.5224875237 0.4416673602E-06
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8 9 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
8 9 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
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|
8 10 1 -2.9596 -1.6137 11.6944504561 0.3632661253E+01
|
|
8 10 2 -2.9596 -1.6137 16.1024153644 0.1946103513E-04
|
|
8 10 3 -2.9596 -1.6137 21.8624919357 0.1789760799E-04
|
|
8 10 4 -2.9596 -1.6137 38.0219059549 0.1276796239E+01
|
|
8 10 5 -2.9596 -1.6137 40.4894291382 0.5241396373E+02
|
|
8 10 6 -2.9596 -1.6137 40.7790449172 0.6411620833E-05
|
|
8 10 7 -2.9596 -1.6137 49.3714141253 0.1184663347E-04
|
|
8 10 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
8 10 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
|
|
9 1 1 -2.9596 -6.6204 11.6944504561 0.8560410784E-05
|
|
9 1 2 -2.9596 -6.6204 16.1024153644 0.1010005944E+02
|
|
9 1 3 -2.9596 -6.6204 21.8624919357 0.2345171993E+01
|
|
9 1 4 -2.9596 -6.6204 38.0219059549 0.5538604344E-05
|
|
9 1 5 -2.9596 -6.6204 40.4894291382 0.6402342406E-05
|
|
9 1 6 -2.9596 -6.6204 40.7790449172 0.4296536212E+02
|
|
9 1 7 -2.9596 -6.6204 49.3714141253 0.3066213794E+02
|
|
9 1 8 -2.9596 -6.6204 51.5224875237 0.1293408535E+02
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|
9 1 9 -2.9596 -6.6204 52.1456663232 0.2668824969E-05
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|
9 2 1 -2.9596 -6.6204 11.6944504561 0.8560410784E-05
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|
9 2 2 -2.9596 -6.6204 16.1024153644 0.1010005944E+02
|
|
9 2 3 -2.9596 -6.6204 21.8624919357 0.2345171993E+01
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|
9 2 4 -2.9596 -6.6204 38.0219059549 0.5538604344E-05
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|
9 2 5 -2.9596 -6.6204 40.4894291382 0.6402342406E-05
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|
9 2 6 -2.9596 -6.6204 40.7790449172 0.4296536212E+02
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|
9 2 7 -2.9596 -6.6204 49.3714141253 0.3066213794E+02
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|
9 2 8 -2.9596 -6.6204 51.5224875237 0.1293408535E+02
|
|
9 2 9 -2.9596 -6.6204 52.1456663232 0.2668824969E-05
|
|
9 3 1 -2.9596 -3.7247 11.6944504561 0.8189875832E-05
|
|
9 3 2 -2.9596 -3.7247 16.1024153644 0.4064461583E+02
|
|
9 3 3 -2.9596 -3.7247 21.8624919357 0.3084673704E+02
|
|
9 3 4 -2.9596 -3.7247 38.0219059549 0.4131032455E-05
|
|
9 3 5 -2.9596 -3.7247 40.4894291382 0.3985282636E-05
|
|
9 3 6 -2.9596 -3.7247 40.7790449172 0.2119697864E+01
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|
9 3 7 -2.9596 -3.7247 49.3714141253 0.7152503488E+01
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|
9 3 8 -2.9596 -3.7247 51.5224875237 0.1374246026E+02
|
|
9 3 9 -2.9596 -3.7247 52.1456663232 0.5729947408E-05
|
|
9 4 1 -2.9596 -3.7247 11.6944504561 0.8189875832E-05
|
|
9 4 2 -2.9596 -3.7247 16.1024153644 0.4064461583E+02
|
|
9 4 3 -2.9596 -3.7247 21.8624919357 0.3084673704E+02
|
|
9 4 4 -2.9596 -3.7247 38.0219059549 0.4131032455E-05
|
|
9 4 5 -2.9596 -3.7247 40.4894291382 0.3985282636E-05
|
|
9 4 6 -2.9596 -3.7247 40.7790449172 0.2119697864E+01
|
|
9 4 7 -2.9596 -3.7247 49.3714141253 0.7152503488E+01
|
|
9 4 8 -2.9596 -3.7247 51.5224875237 0.1374246026E+02
|
|
9 4 9 -2.9596 -3.7247 52.1456663232 0.5729947408E-05
|
|
9 5 1 -2.9596 -3.1989 11.6944504561 0.1968255243E-04
|
|
9 5 2 -2.9596 -3.1989 16.1024153644 0.1162732290E+02
|
|
9 5 3 -2.9596 -3.1989 21.8624919357 0.3693969504E+02
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|
9 5 4 -2.9596 -3.1989 38.0219059549 0.8973683365E-05
|
|
9 5 5 -2.9596 -3.1989 40.4894291382 0.5334775294E-05
|
|
9 5 6 -2.9596 -3.1989 40.7790449172 0.2030964715E+01
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|
9 5 7 -2.9596 -3.1989 49.3714141253 0.2902397220E+02
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|
9 5 8 -2.9596 -3.1989 51.5224875237 0.4167395756E+02
|
|
9 5 9 -2.9596 -3.1989 52.1456663232 0.8607514438E-05
|
|
9 6 1 -2.9596 -3.1989 11.6944504561 0.1968255243E-04
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|
9 6 2 -2.9596 -3.1989 16.1024153644 0.1162732290E+02
|
|
9 6 3 -2.9596 -3.1989 21.8624919357 0.3693969504E+02
|
|
9 6 4 -2.9596 -3.1989 38.0219059549 0.8973683365E-05
|
|
9 6 5 -2.9596 -3.1989 40.4894291382 0.5334775294E-05
|
|
9 6 6 -2.9596 -3.1989 40.7790449172 0.2030964715E+01
|
|
9 6 7 -2.9596 -3.1989 49.3714141253 0.2902397220E+02
|
|
9 6 8 -2.9596 -3.1989 51.5224875237 0.4167395756E+02
|
|
9 6 9 -2.9596 -3.1989 52.1456663232 0.8607514438E-05
|
|
9 7 1 -2.9596 -2.0243 11.6944504561 0.7740179678E+02
|
|
9 7 2 -2.9596 -2.0243 16.1024153644 0.4660786934E-04
|
|
9 7 3 -2.9596 -2.0243 21.8624919357 0.1909858760E-04
|
|
9 7 4 -2.9596 -2.0243 38.0219059549 0.8510632470E+02
|
|
9 7 5 -2.9596 -2.0243 40.4894291382 0.4473840834E+02
|
|
9 7 6 -2.9596 -2.0243 40.7790449172 0.2455148562E-04
|
|
9 7 7 -2.9596 -2.0243 49.3714141253 0.2451497026E-04
|
|
9 7 8 -2.9596 -2.0243 51.5224875237 0.1391089241E-04
|
|
9 7 9 -2.9596 -2.0243 52.1456663232 0.9450888821E+01
|
|
9 8 1 -2.9596 -2.0243 11.6944504561 0.7740179678E+02
|
|
9 8 2 -2.9596 -2.0243 16.1024153644 0.4660786934E-04
|
|
9 8 3 -2.9596 -2.0243 21.8624919357 0.1909858760E-04
|
|
9 8 4 -2.9596 -2.0243 38.0219059549 0.8510632470E+02
|
|
9 8 5 -2.9596 -2.0243 40.4894291382 0.4473840834E+02
|
|
9 8 6 -2.9596 -2.0243 40.7790449172 0.2455148562E-04
|
|
9 8 7 -2.9596 -2.0243 49.3714141253 0.2451497026E-04
|
|
9 8 8 -2.9596 -2.0243 51.5224875237 0.1391089241E-04
|
|
9 8 9 -2.9596 -2.0243 52.1456663232 0.9450888821E+01
|
|
9 9 1 -2.9596 -1.6137 11.6944504561 0.3632661253E+01
|
|
9 9 2 -2.9596 -1.6137 16.1024153644 0.1946103513E-04
|
|
9 9 3 -2.9596 -1.6137 21.8624919357 0.1789760799E-04
|
|
9 9 4 -2.9596 -1.6137 38.0219059549 0.1276796239E+01
|
|
9 9 5 -2.9596 -1.6137 40.4894291382 0.5241396373E+02
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|
9 9 6 -2.9596 -1.6137 40.7790449172 0.6411620833E-05
|
|
9 9 7 -2.9596 -1.6137 49.3714141253 0.1184663347E-04
|
|
9 9 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
9 9 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
|
|
9 10 1 -2.9596 -1.6137 11.6944504561 0.3632661253E+01
|
|
9 10 2 -2.9596 -1.6137 16.1024153644 0.1946103513E-04
|
|
9 10 3 -2.9596 -1.6137 21.8624919357 0.1789760799E-04
|
|
9 10 4 -2.9596 -1.6137 38.0219059549 0.1276796239E+01
|
|
9 10 5 -2.9596 -1.6137 40.4894291382 0.5241396373E+02
|
|
9 10 6 -2.9596 -1.6137 40.7790449172 0.6411620833E-05
|
|
9 10 7 -2.9596 -1.6137 49.3714141253 0.1184663347E-04
|
|
9 10 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
9 10 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
|
|
10 1 1 -2.9596 -6.6204 11.6944504561 0.8560410784E-05
|
|
10 1 2 -2.9596 -6.6204 16.1024153644 0.1010005944E+02
|
|
10 1 3 -2.9596 -6.6204 21.8624919357 0.2345171993E+01
|
|
10 1 4 -2.9596 -6.6204 38.0219059549 0.5538604344E-05
|
|
10 1 5 -2.9596 -6.6204 40.4894291382 0.6402342406E-05
|
|
10 1 6 -2.9596 -6.6204 40.7790449172 0.4296536212E+02
|
|
10 1 7 -2.9596 -6.6204 49.3714141253 0.3066213794E+02
|
|
10 1 8 -2.9596 -6.6204 51.5224875237 0.1293408535E+02
|
|
10 1 9 -2.9596 -6.6204 52.1456663232 0.2668824969E-05
|
|
10 2 1 -2.9596 -6.6204 11.6944504561 0.8560410784E-05
|
|
10 2 2 -2.9596 -6.6204 16.1024153644 0.1010005944E+02
|
|
10 2 3 -2.9596 -6.6204 21.8624919357 0.2345171993E+01
|
|
10 2 4 -2.9596 -6.6204 38.0219059549 0.5538604344E-05
|
|
10 2 5 -2.9596 -6.6204 40.4894291382 0.6402342406E-05
|
|
10 2 6 -2.9596 -6.6204 40.7790449172 0.4296536212E+02
|
|
10 2 7 -2.9596 -6.6204 49.3714141253 0.3066213794E+02
|
|
10 2 8 -2.9596 -6.6204 51.5224875237 0.1293408535E+02
|
|
10 2 9 -2.9596 -6.6204 52.1456663232 0.2668824969E-05
|
|
10 3 1 -2.9596 -3.7247 11.6944504561 0.8189875832E-05
|
|
10 3 2 -2.9596 -3.7247 16.1024153644 0.4064461583E+02
|
|
10 3 3 -2.9596 -3.7247 21.8624919357 0.3084673704E+02
|
|
10 3 4 -2.9596 -3.7247 38.0219059549 0.4131032455E-05
|
|
10 3 5 -2.9596 -3.7247 40.4894291382 0.3985282636E-05
|
|
10 3 6 -2.9596 -3.7247 40.7790449172 0.2119697864E+01
|
|
10 3 7 -2.9596 -3.7247 49.3714141253 0.7152503488E+01
|
|
10 3 8 -2.9596 -3.7247 51.5224875237 0.1374246026E+02
|
|
10 3 9 -2.9596 -3.7247 52.1456663232 0.5729947408E-05
|
|
10 4 1 -2.9596 -3.7247 11.6944504561 0.8189875832E-05
|
|
10 4 2 -2.9596 -3.7247 16.1024153644 0.4064461583E+02
|
|
10 4 3 -2.9596 -3.7247 21.8624919357 0.3084673704E+02
|
|
10 4 4 -2.9596 -3.7247 38.0219059549 0.4131032455E-05
|
|
10 4 5 -2.9596 -3.7247 40.4894291382 0.3985282636E-05
|
|
10 4 6 -2.9596 -3.7247 40.7790449172 0.2119697864E+01
|
|
10 4 7 -2.9596 -3.7247 49.3714141253 0.7152503488E+01
|
|
10 4 8 -2.9596 -3.7247 51.5224875237 0.1374246026E+02
|
|
10 4 9 -2.9596 -3.7247 52.1456663232 0.5729947408E-05
|
|
10 5 1 -2.9596 -3.1989 11.6944504561 0.1968255243E-04
|
|
10 5 2 -2.9596 -3.1989 16.1024153644 0.1162732290E+02
|
|
10 5 3 -2.9596 -3.1989 21.8624919357 0.3693969504E+02
|
|
10 5 4 -2.9596 -3.1989 38.0219059549 0.8973683365E-05
|
|
10 5 5 -2.9596 -3.1989 40.4894291382 0.5334775294E-05
|
|
10 5 6 -2.9596 -3.1989 40.7790449172 0.2030964715E+01
|
|
10 5 7 -2.9596 -3.1989 49.3714141253 0.2902397220E+02
|
|
10 5 8 -2.9596 -3.1989 51.5224875237 0.4167395756E+02
|
|
10 5 9 -2.9596 -3.1989 52.1456663232 0.8607514438E-05
|
|
10 6 1 -2.9596 -3.1989 11.6944504561 0.1968255243E-04
|
|
10 6 2 -2.9596 -3.1989 16.1024153644 0.1162732290E+02
|
|
10 6 3 -2.9596 -3.1989 21.8624919357 0.3693969504E+02
|
|
10 6 4 -2.9596 -3.1989 38.0219059549 0.8973683365E-05
|
|
10 6 5 -2.9596 -3.1989 40.4894291382 0.5334775294E-05
|
|
10 6 6 -2.9596 -3.1989 40.7790449172 0.2030964715E+01
|
|
10 6 7 -2.9596 -3.1989 49.3714141253 0.2902397220E+02
|
|
10 6 8 -2.9596 -3.1989 51.5224875237 0.4167395756E+02
|
|
10 6 9 -2.9596 -3.1989 52.1456663232 0.8607514438E-05
|
|
10 7 1 -2.9596 -2.0243 11.6944504561 0.7740179678E+02
|
|
10 7 2 -2.9596 -2.0243 16.1024153644 0.4660786934E-04
|
|
10 7 3 -2.9596 -2.0243 21.8624919357 0.1909858760E-04
|
|
10 7 4 -2.9596 -2.0243 38.0219059549 0.8510632470E+02
|
|
10 7 5 -2.9596 -2.0243 40.4894291382 0.4473840834E+02
|
|
10 7 6 -2.9596 -2.0243 40.7790449172 0.2455148562E-04
|
|
10 7 7 -2.9596 -2.0243 49.3714141253 0.2451497026E-04
|
|
10 7 8 -2.9596 -2.0243 51.5224875237 0.1391089241E-04
|
|
10 7 9 -2.9596 -2.0243 52.1456663232 0.9450888821E+01
|
|
10 8 1 -2.9596 -2.0243 11.6944504561 0.7740179678E+02
|
|
10 8 2 -2.9596 -2.0243 16.1024153644 0.4660786934E-04
|
|
10 8 3 -2.9596 -2.0243 21.8624919357 0.1909858760E-04
|
|
10 8 4 -2.9596 -2.0243 38.0219059549 0.8510632470E+02
|
|
10 8 5 -2.9596 -2.0243 40.4894291382 0.4473840834E+02
|
|
10 8 6 -2.9596 -2.0243 40.7790449172 0.2455148562E-04
|
|
10 8 7 -2.9596 -2.0243 49.3714141253 0.2451497026E-04
|
|
10 8 8 -2.9596 -2.0243 51.5224875237 0.1391089241E-04
|
|
10 8 9 -2.9596 -2.0243 52.1456663232 0.9450888821E+01
|
|
10 9 1 -2.9596 -1.6137 11.6944504561 0.3632661253E+01
|
|
10 9 2 -2.9596 -1.6137 16.1024153644 0.1946103513E-04
|
|
10 9 3 -2.9596 -1.6137 21.8624919357 0.1789760799E-04
|
|
10 9 4 -2.9596 -1.6137 38.0219059549 0.1276796239E+01
|
|
10 9 5 -2.9596 -1.6137 40.4894291382 0.5241396373E+02
|
|
10 9 6 -2.9596 -1.6137 40.7790449172 0.6411620833E-05
|
|
10 9 7 -2.9596 -1.6137 49.3714141253 0.1184663347E-04
|
|
10 9 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
10 9 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
|
|
10 10 1 -2.9596 -1.6137 11.6944504561 0.3632661253E+01
|
|
10 10 2 -2.9596 -1.6137 16.1024153644 0.1946103513E-04
|
|
10 10 3 -2.9596 -1.6137 21.8624919357 0.1789760799E-04
|
|
10 10 4 -2.9596 -1.6137 38.0219059549 0.1276796239E+01
|
|
10 10 5 -2.9596 -1.6137 40.4894291382 0.5241396373E+02
|
|
10 10 6 -2.9596 -1.6137 40.7790449172 0.6411620833E-05
|
|
10 10 7 -2.9596 -1.6137 49.3714141253 0.1184663347E-04
|
|
10 10 8 -2.9596 -1.6137 51.5224875237 0.8342753393E-05
|
|
10 10 9 -2.9596 -1.6137 52.1456663232 0.4318547012E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 5 coord.: 0.6666667 0.0000000 0.0000000
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
1 1 1 -5.9536 -6.8532 13.9953230803 0.4534810128E-01
|
|
1 1 2 -5.9536 -6.8532 15.5732515701 0.9039911400E-06
|
|
1 1 3 -5.9536 -6.8532 25.4497648674 0.1584232213E+02
|
|
1 1 4 -5.9536 -6.8532 37.8227265445 0.1799634486E-05
|
|
1 1 5 -5.9536 -6.8532 40.2669369196 0.1854138004E-05
|
|
1 1 6 -5.9536 -6.8532 42.5006058817 0.2999205187E+02
|
|
1 1 7 -5.9536 -6.8532 51.6991005130 0.1171382729E-01
|
|
1 1 8 -5.9536 -6.8532 51.8591774964 0.3861914444E+02
|
|
1 1 9 -5.9536 -6.8532 53.9601726219 0.1833537293E-05
|
|
1 2 1 -5.9536 -6.8532 13.9953230803 0.4534810128E-01
|
|
1 2 2 -5.9536 -6.8532 15.5732515701 0.9039911400E-06
|
|
1 2 3 -5.9536 -6.8532 25.4497648674 0.1584232213E+02
|
|
1 2 4 -5.9536 -6.8532 37.8227265445 0.1799634486E-05
|
|
1 2 5 -5.9536 -6.8532 40.2669369196 0.1854138004E-05
|
|
1 2 6 -5.9536 -6.8532 42.5006058817 0.2999205187E+02
|
|
1 2 7 -5.9536 -6.8532 51.6991005130 0.1171382729E-01
|
|
1 2 8 -5.9536 -6.8532 51.8591774964 0.3861914444E+02
|
|
1 2 9 -5.9536 -6.8532 53.9601726219 0.1833537293E-05
|
|
1 3 1 -5.9536 -3.7195 13.9953230803 0.8983250500E+01
|
|
1 3 2 -5.9536 -3.7195 15.5732515701 0.3501730360E-05
|
|
1 3 3 -5.9536 -3.7195 25.4497648674 0.4948404849E-04
|
|
1 3 4 -5.9536 -3.7195 37.8227265445 0.1285498894E-05
|
|
1 3 5 -5.9536 -3.7195 40.2669369196 0.2314025833E-05
|
|
1 3 6 -5.9536 -3.7195 42.5006058817 0.6740577400E-04
|
|
1 3 7 -5.9536 -3.7195 51.6991005130 0.2156168245E+01
|
|
1 3 8 -5.9536 -3.7195 51.8591774964 0.1289698332E-03
|
|
1 3 9 -5.9536 -3.7195 53.9601726219 0.1135861512E-05
|
|
1 4 1 -5.9536 -3.7195 13.9953230803 0.8983250500E+01
|
|
1 4 2 -5.9536 -3.7195 15.5732515701 0.3501730360E-05
|
|
1 4 3 -5.9536 -3.7195 25.4497648674 0.4948404849E-04
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|
|
8 10 7 -2.9596 -1.8217 51.6991005130 0.9685373789E-05
|
|
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|
|
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|
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|
|
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|
|
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9 1 9 -2.9596 -6.8532 53.9601726219 0.3233539078E-05
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9 2 3 -2.9596 -6.8532 25.4497648674 0.1939635075E+02
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9 2 7 -2.9596 -6.8532 51.6991005130 0.3113972214E+02
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9 2 8 -2.9596 -6.8532 51.8591774964 0.2101145246E+02
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9 2 9 -2.9596 -6.8532 53.9601726219 0.3233539078E-05
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|
9 3 1 -2.9596 -3.7195 13.9953230803 0.3222971782E+02
|
|
9 3 2 -2.9596 -3.7195 15.5732515701 0.6290171020E-05
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|
9 3 3 -2.9596 -3.7195 25.4497648674 0.2765290296E+02
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|
9 3 4 -2.9596 -3.7195 37.8227265445 0.4434807419E-05
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9 3 5 -2.9596 -3.7195 40.2669369196 0.7511828995E-05
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9 3 7 -2.9596 -3.7195 51.6991005130 0.1374066736E+02
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9 3 8 -2.9596 -3.7195 51.8591774964 0.1287822897E+02
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|
9 3 9 -2.9596 -3.7195 53.9601726219 0.4265494750E-05
|
|
9 4 1 -2.9596 -3.7195 13.9953230803 0.3222971782E+02
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|
9 4 2 -2.9596 -3.7195 15.5732515701 0.6290171020E-05
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|
9 4 3 -2.9596 -3.7195 25.4497648674 0.2765290296E+02
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|
9 4 4 -2.9596 -3.7195 37.8227265445 0.4434807419E-05
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|
9 4 5 -2.9596 -3.7195 40.2669369196 0.7511828995E-05
|
|
9 4 6 -2.9596 -3.7195 42.5006058817 0.1893277691E+02
|
|
9 4 7 -2.9596 -3.7195 51.6991005130 0.1374066736E+02
|
|
9 4 8 -2.9596 -3.7195 51.8591774964 0.1287822897E+02
|
|
9 4 9 -2.9596 -3.7195 53.9601726219 0.4265494750E-05
|
|
9 5 1 -2.9596 -3.5304 13.9953230803 0.1313968425E+02
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|
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|
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9 6 1 -2.9596 -3.5304 13.9953230803 0.1313968425E+02
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|
9 6 3 -2.9596 -3.5304 25.4497648674 0.2785433352E+02
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9 6 4 -2.9596 -3.5304 37.8227265445 0.8473032249E-05
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9 6 7 -2.9596 -3.5304 51.6991005130 0.1983127517E+02
|
|
9 6 8 -2.9596 -3.5304 51.8591774964 0.3900792192E+02
|
|
9 6 9 -2.9596 -3.5304 53.9601726219 0.6178196551E-05
|
|
9 7 1 -2.9596 -2.6195 13.9953230803 0.3778895792E-04
|
|
9 7 2 -2.9596 -2.6195 15.5732515701 0.6783950084E+02
|
|
9 7 3 -2.9596 -2.6195 25.4497648674 0.1365696931E-04
|
|
9 7 4 -2.9596 -2.6195 37.8227265445 0.7063677782E+02
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|
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9 7 6 -2.9596 -2.6195 42.5006058817 0.1649874666E-04
|
|
9 7 7 -2.9596 -2.6195 51.6991005130 0.1814435600E-04
|
|
9 7 8 -2.9596 -2.6195 51.8591774964 0.1312808294E-04
|
|
9 7 9 -2.9596 -2.6195 53.9601726219 0.1090436712E+02
|
|
9 8 1 -2.9596 -2.6195 13.9953230803 0.3778895792E-04
|
|
9 8 2 -2.9596 -2.6195 15.5732515701 0.6783950084E+02
|
|
9 8 3 -2.9596 -2.6195 25.4497648674 0.1365696931E-04
|
|
9 8 4 -2.9596 -2.6195 37.8227265445 0.7063677782E+02
|
|
9 8 5 -2.9596 -2.6195 40.2669369196 0.1756679243E+02
|
|
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|
9 8 7 -2.9596 -2.6195 51.6991005130 0.1814435600E-04
|
|
9 8 8 -2.9596 -2.6195 51.8591774964 0.1312808294E-04
|
|
9 8 9 -2.9596 -2.6195 53.9601726219 0.1090436712E+02
|
|
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|
|
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|
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|
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|
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|
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|
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|
|
10 1 2 -2.9596 -6.8532 15.5732515701 0.1083527198E-04
|
|
10 1 3 -2.9596 -6.8532 25.4497648674 0.1939635075E+02
|
|
10 1 4 -2.9596 -6.8532 37.8227265445 0.4814594946E-05
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|
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|
|
10 1 6 -2.9596 -6.8532 42.5006058817 0.2631384880E+02
|
|
10 1 7 -2.9596 -6.8532 51.6991005130 0.3113972214E+02
|
|
10 1 8 -2.9596 -6.8532 51.8591774964 0.2101145246E+02
|
|
10 1 9 -2.9596 -6.8532 53.9601726219 0.3233539078E-05
|
|
10 2 1 -2.9596 -6.8532 13.9953230803 0.1206040096E+02
|
|
10 2 2 -2.9596 -6.8532 15.5732515701 0.1083527198E-04
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|
10 2 3 -2.9596 -6.8532 25.4497648674 0.1939635075E+02
|
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10 2 4 -2.9596 -6.8532 37.8227265445 0.4814594946E-05
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10 2 5 -2.9596 -6.8532 40.2669369196 0.3733230743E-05
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10 2 6 -2.9596 -6.8532 42.5006058817 0.2631384880E+02
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10 2 7 -2.9596 -6.8532 51.6991005130 0.3113972214E+02
|
|
10 2 8 -2.9596 -6.8532 51.8591774964 0.2101145246E+02
|
|
10 2 9 -2.9596 -6.8532 53.9601726219 0.3233539078E-05
|
|
10 3 1 -2.9596 -3.7195 13.9953230803 0.3222971782E+02
|
|
10 3 2 -2.9596 -3.7195 15.5732515701 0.6290171020E-05
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|
10 3 3 -2.9596 -3.7195 25.4497648674 0.2765290296E+02
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|
10 3 4 -2.9596 -3.7195 37.8227265445 0.4434807419E-05
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|
10 3 5 -2.9596 -3.7195 40.2669369196 0.7511828995E-05
|
|
10 3 6 -2.9596 -3.7195 42.5006058817 0.1893277691E+02
|
|
10 3 7 -2.9596 -3.7195 51.6991005130 0.1374066736E+02
|
|
10 3 8 -2.9596 -3.7195 51.8591774964 0.1287822897E+02
|
|
10 3 9 -2.9596 -3.7195 53.9601726219 0.4265494750E-05
|
|
10 4 1 -2.9596 -3.7195 13.9953230803 0.3222971782E+02
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|
10 4 2 -2.9596 -3.7195 15.5732515701 0.6290171020E-05
|
|
10 4 3 -2.9596 -3.7195 25.4497648674 0.2765290296E+02
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|
10 4 4 -2.9596 -3.7195 37.8227265445 0.4434807419E-05
|
|
10 4 5 -2.9596 -3.7195 40.2669369196 0.7511828995E-05
|
|
10 4 6 -2.9596 -3.7195 42.5006058817 0.1893277691E+02
|
|
10 4 7 -2.9596 -3.7195 51.6991005130 0.1374066736E+02
|
|
10 4 8 -2.9596 -3.7195 51.8591774964 0.1287822897E+02
|
|
10 4 9 -2.9596 -3.7195 53.9601726219 0.4265494750E-05
|
|
10 5 1 -2.9596 -3.5304 13.9953230803 0.1313968425E+02
|
|
10 5 2 -2.9596 -3.5304 15.5732515701 0.1207362624E-04
|
|
10 5 3 -2.9596 -3.5304 25.4497648674 0.2785433352E+02
|
|
10 5 4 -2.9596 -3.5304 37.8227265445 0.8473032249E-05
|
|
10 5 5 -2.9596 -3.5304 40.2669369196 0.7593744281E-05
|
|
10 5 6 -2.9596 -3.5304 42.5006058817 0.1390429416E+02
|
|
10 5 7 -2.9596 -3.5304 51.6991005130 0.1983127517E+02
|
|
10 5 8 -2.9596 -3.5304 51.8591774964 0.3900792192E+02
|
|
10 5 9 -2.9596 -3.5304 53.9601726219 0.6178196551E-05
|
|
10 6 1 -2.9596 -3.5304 13.9953230803 0.1313968425E+02
|
|
10 6 2 -2.9596 -3.5304 15.5732515701 0.1207362624E-04
|
|
10 6 3 -2.9596 -3.5304 25.4497648674 0.2785433352E+02
|
|
10 6 4 -2.9596 -3.5304 37.8227265445 0.8473032249E-05
|
|
10 6 5 -2.9596 -3.5304 40.2669369196 0.7593744281E-05
|
|
10 6 6 -2.9596 -3.5304 42.5006058817 0.1390429416E+02
|
|
10 6 7 -2.9596 -3.5304 51.6991005130 0.1983127517E+02
|
|
10 6 8 -2.9596 -3.5304 51.8591774964 0.3900792192E+02
|
|
10 6 9 -2.9596 -3.5304 53.9601726219 0.6178196551E-05
|
|
10 7 1 -2.9596 -2.6195 13.9953230803 0.3778895792E-04
|
|
10 7 2 -2.9596 -2.6195 15.5732515701 0.6783950084E+02
|
|
10 7 3 -2.9596 -2.6195 25.4497648674 0.1365696931E-04
|
|
10 7 4 -2.9596 -2.6195 37.8227265445 0.7063677782E+02
|
|
10 7 5 -2.9596 -2.6195 40.2669369196 0.1756679243E+02
|
|
10 7 6 -2.9596 -2.6195 42.5006058817 0.1649874666E-04
|
|
10 7 7 -2.9596 -2.6195 51.6991005130 0.1814435600E-04
|
|
10 7 8 -2.9596 -2.6195 51.8591774964 0.1312808294E-04
|
|
10 7 9 -2.9596 -2.6195 53.9601726219 0.1090436712E+02
|
|
10 8 1 -2.9596 -2.6195 13.9953230803 0.3778895792E-04
|
|
10 8 2 -2.9596 -2.6195 15.5732515701 0.6783950084E+02
|
|
10 8 3 -2.9596 -2.6195 25.4497648674 0.1365696931E-04
|
|
10 8 4 -2.9596 -2.6195 37.8227265445 0.7063677782E+02
|
|
10 8 5 -2.9596 -2.6195 40.2669369196 0.1756679243E+02
|
|
10 8 6 -2.9596 -2.6195 42.5006058817 0.1649874666E-04
|
|
10 8 7 -2.9596 -2.6195 51.6991005130 0.1814435600E-04
|
|
10 8 8 -2.9596 -2.6195 51.8591774964 0.1312808294E-04
|
|
10 8 9 -2.9596 -2.6195 53.9601726219 0.1090436712E+02
|
|
10 9 1 -2.9596 -1.8217 13.9953230803 0.1731464686E-04
|
|
10 9 2 -2.9596 -1.8217 15.5732515701 0.1583707443E+02
|
|
10 9 3 -2.9596 -1.8217 25.4497648674 0.1194123853E-04
|
|
10 9 4 -2.9596 -1.8217 37.8227265445 0.7604478512E+01
|
|
10 9 5 -2.9596 -1.8217 40.2669369196 0.2660771516E+02
|
|
10 9 6 -2.9596 -1.8217 42.5006058817 0.8810138824E-05
|
|
10 9 7 -2.9596 -1.8217 51.6991005130 0.9685373789E-05
|
|
10 9 8 -2.9596 -1.8217 51.8591774964 0.6181945067E-05
|
|
10 9 9 -2.9596 -1.8217 53.9601726219 0.5549473036E+02
|
|
10 10 1 -2.9596 -1.8217 13.9953230803 0.1731464686E-04
|
|
10 10 2 -2.9596 -1.8217 15.5732515701 0.1583707443E+02
|
|
10 10 3 -2.9596 -1.8217 25.4497648674 0.1194123853E-04
|
|
10 10 4 -2.9596 -1.8217 37.8227265445 0.7604478512E+01
|
|
10 10 5 -2.9596 -1.8217 40.2669369196 0.2660771516E+02
|
|
10 10 6 -2.9596 -1.8217 42.5006058817 0.8810138824E-05
|
|
10 10 7 -2.9596 -1.8217 51.6991005130 0.9685373789E-05
|
|
10 10 8 -2.9596 -1.8217 51.8591774964 0.6181945067E-05
|
|
10 10 9 -2.9596 -1.8217 53.9601726219 0.5549473036E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 6 coord.: 0.8333333 0.0000000 0.0000000
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
1 1 1 -5.9536 -6.2619 8.1208036445 0.5960206097E-01
|
|
1 1 2 -5.9536 -6.2619 12.8013397201 0.3331205778E-05
|
|
1 1 3 -5.9536 -6.2619 16.9241480785 0.7750551904E+01
|
|
1 1 4 -5.9536 -6.2619 37.4211845988 0.1953199614E-05
|
|
1 1 5 -5.9536 -6.2619 37.9555968809 0.1997620863E-05
|
|
1 1 6 -5.9536 -6.2619 50.0205664440 0.4593254831E+02
|
|
1 1 7 -5.9536 -6.2619 54.7843478590 0.2525300874E+02
|
|
1 1 8 -5.9536 -6.2619 56.0926512424 0.1091987493E-01
|
|
1 1 9 -5.9536 -6.2619 61.0818783158 0.1387680351E-05
|
|
1 2 1 -5.9536 -6.2619 8.1208036445 0.5960206097E-01
|
|
1 2 2 -5.9536 -6.2619 12.8013397201 0.3331205778E-05
|
|
1 2 3 -5.9536 -6.2619 16.9241480785 0.7750551904E+01
|
|
1 2 4 -5.9536 -6.2619 37.4211845988 0.1953199614E-05
|
|
1 2 5 -5.9536 -6.2619 37.9555968809 0.1997620863E-05
|
|
1 2 6 -5.9536 -6.2619 50.0205664440 0.4593254831E+02
|
|
1 2 7 -5.9536 -6.2619 54.7843478590 0.2525300874E+02
|
|
1 2 8 -5.9536 -6.2619 56.0926512424 0.1091987493E-01
|
|
1 2 9 -5.9536 -6.2619 61.0818783158 0.1387680351E-05
|
|
1 3 1 -5.9536 -3.6686 8.1208036445 0.2835879241E-01
|
|
1 3 2 -5.9536 -3.6686 12.8013397201 0.6036860789E-05
|
|
1 3 3 -5.9536 -3.6686 16.9241480785 0.1279850260E+02
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|
1 3 4 -5.9536 -3.6686 37.4211845988 0.3970787588E-05
|
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1 3 5 -5.9536 -3.6686 37.9555968809 0.4107277632E-05
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|
1 3 6 -5.9536 -3.6686 50.0205664440 0.2079513405E+02
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1 3 7 -5.9536 -3.6686 54.7843478590 0.5359162663E+01
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|
1 3 8 -5.9536 -3.6686 56.0926512424 0.5250790770E-02
|
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1 3 9 -5.9536 -3.6686 61.0818783158 0.2438593902E-05
|
|
1 4 1 -5.9536 -3.6686 8.1208036445 0.2835879241E-01
|
|
1 4 2 -5.9536 -3.6686 12.8013397201 0.6036860789E-05
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|
1 4 3 -5.9536 -3.6686 16.9241480785 0.1279850260E+02
|
|
1 4 4 -5.9536 -3.6686 37.4211845988 0.3970787588E-05
|
|
1 4 5 -5.9536 -3.6686 37.9555968809 0.4107277632E-05
|
|
1 4 6 -5.9536 -3.6686 50.0205664440 0.2079513405E+02
|
|
1 4 7 -5.9536 -3.6686 54.7843478590 0.5359162663E+01
|
|
1 4 8 -5.9536 -3.6686 56.0926512424 0.5250790770E-02
|
|
1 4 9 -5.9536 -3.6686 61.0818783158 0.2438593902E-05
|
|
1 5 1 -5.9536 -3.3370 8.1208036445 0.2682505285E+02
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|
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9 1 1 -2.9596 -6.2619 8.1208036445 0.2205454628E+02
|
|
9 1 2 -2.9596 -6.2619 12.8013397201 0.1058075507E-04
|
|
9 1 3 -2.9596 -6.2619 16.9241480785 0.2549954591E+02
|
|
9 1 4 -2.9596 -6.2619 37.4211845988 0.4663402191E-05
|
|
9 1 5 -2.9596 -6.2619 37.9555968809 0.7181180075E-05
|
|
9 1 6 -2.9596 -6.2619 50.0205664440 0.6585202570E+01
|
|
9 1 7 -2.9596 -6.2619 54.7843478590 0.1309820833E+02
|
|
9 1 8 -2.9596 -6.2619 56.0926512424 0.2765897659E+02
|
|
9 1 9 -2.9596 -6.2619 61.0818783158 0.2668405194E-05
|
|
9 2 1 -2.9596 -6.2619 8.1208036445 0.2205454628E+02
|
|
9 2 2 -2.9596 -6.2619 12.8013397201 0.1058075507E-04
|
|
9 2 3 -2.9596 -6.2619 16.9241480785 0.2549954591E+02
|
|
9 2 4 -2.9596 -6.2619 37.4211845988 0.4663402191E-05
|
|
9 2 5 -2.9596 -6.2619 37.9555968809 0.7181180075E-05
|
|
9 2 6 -2.9596 -6.2619 50.0205664440 0.6585202570E+01
|
|
9 2 7 -2.9596 -6.2619 54.7843478590 0.1309820833E+02
|
|
9 2 8 -2.9596 -6.2619 56.0926512424 0.2765897659E+02
|
|
9 2 9 -2.9596 -6.2619 61.0818783158 0.2668405194E-05
|
|
9 3 1 -2.9596 -3.6686 8.1208036445 0.1111316748E+02
|
|
9 3 2 -2.9596 -3.6686 12.8013397201 0.1050530276E-04
|
|
9 3 3 -2.9596 -3.6686 16.9241480785 0.1138253964E+02
|
|
9 3 4 -2.9596 -3.6686 37.4211845988 0.7760785347E-05
|
|
9 3 5 -2.9596 -3.6686 37.9555968809 0.1334819206E-04
|
|
9 3 6 -2.9596 -3.6686 50.0205664440 0.1140505213E+02
|
|
9 3 7 -2.9596 -3.6686 54.7843478590 0.4406644759E+02
|
|
9 3 8 -2.9596 -3.6686 56.0926512424 0.2104616272E+02
|
|
9 3 9 -2.9596 -3.6686 61.0818783158 0.3080088218E-05
|
|
9 4 1 -2.9596 -3.6686 8.1208036445 0.1111316748E+02
|
|
9 4 2 -2.9596 -3.6686 12.8013397201 0.1050530276E-04
|
|
9 4 3 -2.9596 -3.6686 16.9241480785 0.1138253964E+02
|
|
9 4 4 -2.9596 -3.6686 37.4211845988 0.7760785347E-05
|
|
9 4 5 -2.9596 -3.6686 37.9555968809 0.1334819206E-04
|
|
9 4 6 -2.9596 -3.6686 50.0205664440 0.1140505213E+02
|
|
9 4 7 -2.9596 -3.6686 54.7843478590 0.4406644759E+02
|
|
9 4 8 -2.9596 -3.6686 56.0926512424 0.2104616272E+02
|
|
9 4 9 -2.9596 -3.6686 61.0818783158 0.3080088218E-05
|
|
9 5 1 -2.9596 -3.3370 8.1208036445 0.1359184455E+02
|
|
9 5 2 -2.9596 -3.3370 12.8013397201 0.7630422825E-05
|
|
9 5 3 -2.9596 -3.3370 16.9241480785 0.9745851419E+01
|
|
9 5 4 -2.9596 -3.3370 37.4211845988 0.8411147220E-05
|
|
9 5 5 -2.9596 -3.3370 37.9555968809 0.1349376698E-04
|
|
9 5 6 -2.9596 -3.3370 50.0205664440 0.3523460313E+02
|
|
9 5 7 -2.9596 -3.3370 54.7843478590 0.2646952907E+02
|
|
9 5 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
9 5 9 -2.9596 -3.3370 61.0818783158 0.2677991393E-05
|
|
9 6 1 -2.9596 -3.3370 8.1208036445 0.1359184455E+02
|
|
9 6 2 -2.9596 -3.3370 12.8013397201 0.7630422825E-05
|
|
9 6 3 -2.9596 -3.3370 16.9241480785 0.9745851419E+01
|
|
9 6 4 -2.9596 -3.3370 37.4211845988 0.8411147220E-05
|
|
9 6 5 -2.9596 -3.3370 37.9555968809 0.1349376698E-04
|
|
9 6 6 -2.9596 -3.3370 50.0205664440 0.3523460313E+02
|
|
9 6 7 -2.9596 -3.3370 54.7843478590 0.2646952907E+02
|
|
9 6 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
9 6 9 -2.9596 -3.3370 61.0818783158 0.2677991393E-05
|
|
9 7 1 -2.9596 -3.2054 8.1208036445 0.2304244878E-04
|
|
9 7 2 -2.9596 -3.2054 12.8013397201 0.3267814691E+02
|
|
9 7 3 -2.9596 -3.2054 16.9241480785 0.7139896583E-05
|
|
9 7 4 -2.9596 -3.2054 37.4211845988 0.4147064155E+02
|
|
9 7 5 -2.9596 -3.2054 37.9555968809 0.1911657571E+02
|
|
9 7 6 -2.9596 -3.2054 50.0205664440 0.4686946120E-05
|
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9 7 7 -2.9596 -3.2054 54.7843478590 0.1073951976E-04
|
|
9 7 8 -2.9596 -3.2054 56.0926512424 0.1216977814E-04
|
|
9 7 9 -2.9596 -3.2054 61.0818783158 0.3656782024E+02
|
|
9 8 1 -2.9596 -3.2054 8.1208036445 0.2304244878E-04
|
|
9 8 2 -2.9596 -3.2054 12.8013397201 0.3267814691E+02
|
|
9 8 3 -2.9596 -3.2054 16.9241480785 0.7139896583E-05
|
|
9 8 4 -2.9596 -3.2054 37.4211845988 0.4147064155E+02
|
|
9 8 5 -2.9596 -3.2054 37.9555968809 0.1911657571E+02
|
|
9 8 6 -2.9596 -3.2054 50.0205664440 0.4686946120E-05
|
|
9 8 7 -2.9596 -3.2054 54.7843478590 0.1073951976E-04
|
|
9 8 8 -2.9596 -3.2054 56.0926512424 0.1216977814E-04
|
|
9 8 9 -2.9596 -3.2054 61.0818783158 0.3656782024E+02
|
|
9 9 1 -2.9596 -2.6128 8.1208036445 0.1617980339E-04
|
|
9 9 2 -2.9596 -2.6128 12.8013397201 0.1478393341E+02
|
|
9 9 3 -2.9596 -2.6128 16.9241480785 0.6328032039E-05
|
|
9 9 4 -2.9596 -2.6128 37.4211845988 0.2035091739E+02
|
|
9 9 5 -2.9596 -2.6128 37.9555968809 0.1395428490E+02
|
|
9 9 6 -2.9596 -2.6128 50.0205664440 0.8413897878E-05
|
|
9 9 7 -2.9596 -2.6128 54.7843478590 0.5790353113E-05
|
|
9 9 8 -2.9596 -2.6128 56.0926512424 0.7587294925E-05
|
|
9 9 9 -2.9596 -2.6128 61.0818783158 0.5410554013E+02
|
|
9 10 1 -2.9596 -2.6128 8.1208036445 0.1617980339E-04
|
|
9 10 2 -2.9596 -2.6128 12.8013397201 0.1478393341E+02
|
|
9 10 3 -2.9596 -2.6128 16.9241480785 0.6328032039E-05
|
|
9 10 4 -2.9596 -2.6128 37.4211845988 0.2035091739E+02
|
|
9 10 5 -2.9596 -2.6128 37.9555968809 0.1395428490E+02
|
|
9 10 6 -2.9596 -2.6128 50.0205664440 0.8413897878E-05
|
|
9 10 7 -2.9596 -2.6128 54.7843478590 0.5790353113E-05
|
|
9 10 8 -2.9596 -2.6128 56.0926512424 0.7587294925E-05
|
|
9 10 9 -2.9596 -2.6128 61.0818783158 0.5410554013E+02
|
|
10 1 1 -2.9596 -6.2619 8.1208036445 0.2205454628E+02
|
|
10 1 2 -2.9596 -6.2619 12.8013397201 0.1058075507E-04
|
|
10 1 3 -2.9596 -6.2619 16.9241480785 0.2549954591E+02
|
|
10 1 4 -2.9596 -6.2619 37.4211845988 0.4663402191E-05
|
|
10 1 5 -2.9596 -6.2619 37.9555968809 0.7181180075E-05
|
|
10 1 6 -2.9596 -6.2619 50.0205664440 0.6585202570E+01
|
|
10 1 7 -2.9596 -6.2619 54.7843478590 0.1309820833E+02
|
|
10 1 8 -2.9596 -6.2619 56.0926512424 0.2765897659E+02
|
|
10 1 9 -2.9596 -6.2619 61.0818783158 0.2668405194E-05
|
|
10 2 1 -2.9596 -6.2619 8.1208036445 0.2205454628E+02
|
|
10 2 2 -2.9596 -6.2619 12.8013397201 0.1058075507E-04
|
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10 2 3 -2.9596 -6.2619 16.9241480785 0.2549954591E+02
|
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10 2 4 -2.9596 -6.2619 37.4211845988 0.4663402191E-05
|
|
10 2 5 -2.9596 -6.2619 37.9555968809 0.7181180075E-05
|
|
10 2 6 -2.9596 -6.2619 50.0205664440 0.6585202570E+01
|
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10 2 7 -2.9596 -6.2619 54.7843478590 0.1309820833E+02
|
|
10 2 8 -2.9596 -6.2619 56.0926512424 0.2765897659E+02
|
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10 2 9 -2.9596 -6.2619 61.0818783158 0.2668405194E-05
|
|
10 3 1 -2.9596 -3.6686 8.1208036445 0.1111316748E+02
|
|
10 3 2 -2.9596 -3.6686 12.8013397201 0.1050530276E-04
|
|
10 3 3 -2.9596 -3.6686 16.9241480785 0.1138253964E+02
|
|
10 3 4 -2.9596 -3.6686 37.4211845988 0.7760785347E-05
|
|
10 3 5 -2.9596 -3.6686 37.9555968809 0.1334819206E-04
|
|
10 3 6 -2.9596 -3.6686 50.0205664440 0.1140505213E+02
|
|
10 3 7 -2.9596 -3.6686 54.7843478590 0.4406644759E+02
|
|
10 3 8 -2.9596 -3.6686 56.0926512424 0.2104616272E+02
|
|
10 3 9 -2.9596 -3.6686 61.0818783158 0.3080088218E-05
|
|
10 4 1 -2.9596 -3.6686 8.1208036445 0.1111316748E+02
|
|
10 4 2 -2.9596 -3.6686 12.8013397201 0.1050530276E-04
|
|
10 4 3 -2.9596 -3.6686 16.9241480785 0.1138253964E+02
|
|
10 4 4 -2.9596 -3.6686 37.4211845988 0.7760785347E-05
|
|
10 4 5 -2.9596 -3.6686 37.9555968809 0.1334819206E-04
|
|
10 4 6 -2.9596 -3.6686 50.0205664440 0.1140505213E+02
|
|
10 4 7 -2.9596 -3.6686 54.7843478590 0.4406644759E+02
|
|
10 4 8 -2.9596 -3.6686 56.0926512424 0.2104616272E+02
|
|
10 4 9 -2.9596 -3.6686 61.0818783158 0.3080088218E-05
|
|
10 5 1 -2.9596 -3.3370 8.1208036445 0.1359184455E+02
|
|
10 5 2 -2.9596 -3.3370 12.8013397201 0.7630422825E-05
|
|
10 5 3 -2.9596 -3.3370 16.9241480785 0.9745851419E+01
|
|
10 5 4 -2.9596 -3.3370 37.4211845988 0.8411147220E-05
|
|
10 5 5 -2.9596 -3.3370 37.9555968809 0.1349376698E-04
|
|
10 5 6 -2.9596 -3.3370 50.0205664440 0.3523460313E+02
|
|
10 5 7 -2.9596 -3.3370 54.7843478590 0.2646952907E+02
|
|
10 5 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
10 5 9 -2.9596 -3.3370 61.0818783158 0.2677991393E-05
|
|
10 6 1 -2.9596 -3.3370 8.1208036445 0.1359184455E+02
|
|
10 6 2 -2.9596 -3.3370 12.8013397201 0.7630422825E-05
|
|
10 6 3 -2.9596 -3.3370 16.9241480785 0.9745851419E+01
|
|
10 6 4 -2.9596 -3.3370 37.4211845988 0.8411147220E-05
|
|
10 6 5 -2.9596 -3.3370 37.9555968809 0.1349376698E-04
|
|
10 6 6 -2.9596 -3.3370 50.0205664440 0.3523460313E+02
|
|
10 6 7 -2.9596 -3.3370 54.7843478590 0.2646952907E+02
|
|
10 6 8 -2.9596 -3.3370 56.0926512424 0.2679029794E+02
|
|
10 6 9 -2.9596 -3.3370 61.0818783158 0.2677991393E-05
|
|
10 7 1 -2.9596 -3.2054 8.1208036445 0.2304244878E-04
|
|
10 7 2 -2.9596 -3.2054 12.8013397201 0.3267814691E+02
|
|
10 7 3 -2.9596 -3.2054 16.9241480785 0.7139896583E-05
|
|
10 7 4 -2.9596 -3.2054 37.4211845988 0.4147064155E+02
|
|
10 7 5 -2.9596 -3.2054 37.9555968809 0.1911657571E+02
|
|
10 7 6 -2.9596 -3.2054 50.0205664440 0.4686946120E-05
|
|
10 7 7 -2.9596 -3.2054 54.7843478590 0.1073951976E-04
|
|
10 7 8 -2.9596 -3.2054 56.0926512424 0.1216977814E-04
|
|
10 7 9 -2.9596 -3.2054 61.0818783158 0.3656782024E+02
|
|
10 8 1 -2.9596 -3.2054 8.1208036445 0.2304244878E-04
|
|
10 8 2 -2.9596 -3.2054 12.8013397201 0.3267814691E+02
|
|
10 8 3 -2.9596 -3.2054 16.9241480785 0.7139896583E-05
|
|
10 8 4 -2.9596 -3.2054 37.4211845988 0.4147064155E+02
|
|
10 8 5 -2.9596 -3.2054 37.9555968809 0.1911657571E+02
|
|
10 8 6 -2.9596 -3.2054 50.0205664440 0.4686946120E-05
|
|
10 8 7 -2.9596 -3.2054 54.7843478590 0.1073951976E-04
|
|
10 8 8 -2.9596 -3.2054 56.0926512424 0.1216977814E-04
|
|
10 8 9 -2.9596 -3.2054 61.0818783158 0.3656782024E+02
|
|
10 9 1 -2.9596 -2.6128 8.1208036445 0.1617980339E-04
|
|
10 9 2 -2.9596 -2.6128 12.8013397201 0.1478393341E+02
|
|
10 9 3 -2.9596 -2.6128 16.9241480785 0.6328032039E-05
|
|
10 9 4 -2.9596 -2.6128 37.4211845988 0.2035091739E+02
|
|
10 9 5 -2.9596 -2.6128 37.9555968809 0.1395428490E+02
|
|
10 9 6 -2.9596 -2.6128 50.0205664440 0.8413897878E-05
|
|
10 9 7 -2.9596 -2.6128 54.7843478590 0.5790353113E-05
|
|
10 9 8 -2.9596 -2.6128 56.0926512424 0.7587294925E-05
|
|
10 9 9 -2.9596 -2.6128 61.0818783158 0.5410554013E+02
|
|
10 10 1 -2.9596 -2.6128 8.1208036445 0.1617980339E-04
|
|
10 10 2 -2.9596 -2.6128 12.8013397201 0.1478393341E+02
|
|
10 10 3 -2.9596 -2.6128 16.9241480785 0.6328032039E-05
|
|
10 10 4 -2.9596 -2.6128 37.4211845988 0.2035091739E+02
|
|
10 10 5 -2.9596 -2.6128 37.9555968809 0.1395428490E+02
|
|
10 10 6 -2.9596 -2.6128 50.0205664440 0.8413897878E-05
|
|
10 10 7 -2.9596 -2.6128 54.7843478590 0.5790353113E-05
|
|
10 10 8 -2.9596 -2.6128 56.0926512424 0.7587294925E-05
|
|
10 10 9 -2.9596 -2.6128 61.0818783158 0.5410554013E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 103Mb
|
|
VmPeak = 3830Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 8.40s CPU 8.69s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.03s CPU 0.03s WALL ( 5 calls)
|
|
init_vloc : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
init_us_1 : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.26s CPU 0.27s WALL ( 1 calls)
|
|
ep-interp : 0.04s CPU 0.04s WALL ( 6 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
ep: step 2 : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
ephW2Bp : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
ephW2B : 0.02s CPU 0.02s WALL ( 6 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 12.38s CPU 12.81s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
% Since you used the quadrupole.fmt file, please consider also citing
|
|
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
|
|
S. Ponc\'e et al. Phys. Rev. B 107, 155424 (2023)
|
|
|
|
% Since you used the [system_2d=dipole_sp or quadrupole] input, please consider also citing
|
|
S. Ponc\'e et al, Phys. Rev. B 107, 155424 (2023)
|
|
S. Ponc\'e et al, Phys. Rev. Lett. 130, 166301 (2023)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|