mirror of https://gitlab.com/QEF/q-e.git
596 lines
35 KiB
Plaintext
596 lines
35 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.5.9 starts on 11Sep2024 at 23:55:13
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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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161060 MiB available memory on the printing compute node when the environment starts
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Reading input from epw11.in
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Reading supplied temperature list.
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Reading xml data from directory:
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./BAs.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 451 451 139 6423 6423 1067
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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--
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bravais-lattice index = 2
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lattice parameter (a_0) = 9.1100 a.u.
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unit-cell volume = 189.0145 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 40.0000 Ry
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charge density cut-off = 160.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 9.11000 celldm(2)= 0.00000 celldm(3)= 0.00000
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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) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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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 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
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2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
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number of k points= 8
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
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k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
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k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
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k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
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k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
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PseudoPot. # 1 for B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for As read from file:
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../../pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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EPW : 0.20s CPU 0.35s WALL
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EPW : 0.20s CPU 0.35s WALL
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-------------------------------------------------------------------
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Wannierization on 2 x 2 x 2 electronic grid
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-------------------------------------------------------------------
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Spin CASE ( default = unpolarized )
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Initializing Wannier90
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Initial Wannier projections
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( 0.12500 0.12500 0.12500) : l = -3 mr = 1
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( 0.12500 0.12500 0.12500) : l = -3 mr = 2
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( 0.12500 0.12500 0.12500) : l = -3 mr = 3
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( 0.12500 0.12500 0.12500) : l = -3 mr = 4
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- Number of bands is ( 4)
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- Number of total bands is ( 4)
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- Number of excluded bands is ( 0)
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- Number of wannier functions is ( 4)
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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 = 8 in 4 pools
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1 of 2 on ionode
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2 of 2 on ionode
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AMN calculated
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MMN
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k points = 8 in 4 pools
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1 of 2 on ionode
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2 of 2 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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( 0.00208 0.25208 0.25208) : 0.84887
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( 0.00208 -0.00208 -0.00208) : 0.84887
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( -0.25208 0.25208 -0.00208) : 0.84887
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( -0.25208 -0.00208 0.25208) : 0.84887
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-------------------------------------------------------------------
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WANNIER : 0.32s CPU 0.64s WALL ( 1 calls)
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-------------------------------------------------------------------
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Dipole matrix elements calculated
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Dipole matrix elements calculated
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.01s CPU 0.02s WALL ( 1 calls)
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 24
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Compute wavefunction overlap <psi(Sk)|S|psi(k)>
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Computing dmat, ik = 1
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Computing dmat, ik = 2
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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: 24
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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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Imposing acoustic sum rule on the dynamical matrix
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Read dielectric tensor and effective charges
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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: 6
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in addition sym. q -> -q+G:
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Number of q in the star = 4
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List of q in the star:
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1 0.500000000 -0.500000000 0.500000000
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2 -0.500000000 0.500000000 0.500000000
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3 0.500000000 0.500000000 -0.500000000
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4 -0.500000000 -0.500000000 -0.500000000
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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 ) = ( 0.5000000 -0.5000000 0.5000000 )
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q( 3 ) = ( -0.5000000 0.5000000 0.5000000 )
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q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 )
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q( 5 ) = ( -0.5000000 -0.5000000 -0.5000000 )
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===================================================================
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irreducible q point # 3
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===================================================================
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Symmetries of small group of q: 8
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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 -1.000000000 0.000000000
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2 0.000000000 0.000000000 -1.000000000
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3 -1.000000000 0.000000000 0.000000000
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q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 )
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q( 7 ) = ( 0.0000000 0.0000000 -1.0000000 )
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q( 8 ) = ( -1.0000000 0.0000000 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 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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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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Bloch2wane: 1 / 8
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Bloch2wane: 2 / 8
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Bloch2wane: 3 / 8
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Bloch2wane: 4 / 8
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Bloch2wane: 5 / 8
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Bloch2wane: 6 / 8
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Bloch2wane: 7 / 8
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Bloch2wane: 8 / 8
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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 = 178Mb
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VmPeak = 886Mb
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===================================================================
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Using uniform q-mesh: 3 3 3
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Size of q point mesh for interpolation: 27
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Using k-mesh file: kpath.GammaX.txt
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WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
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Size of k point mesh for interpolation: 12
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Max number of k points per pool: 4
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Fermi energy coarse grid = 8.071856 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 8.700000 eV
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===================================================================
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ibndmin = 1 ebndmin = -7.012 eV
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ibndmax = 4 ebndmax = 8.072 eV
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Number of ep-matrix elements per pool : 192 ~= 1.50 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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We only need to compute 27 q-points
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nrr_g_3 = 3
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Lorentzian Broadening: 0.020000 eV, ngauss= 1
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===================================================================
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Electron (Imaginary) Self-Energy in the Migdal Approximation
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===================================================================
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Golden Rule strictly enforced with T = 0.000000 eV
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Golden Rule strictly enforced with T = 0.051704 eV
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===================================================================
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Electron Self-Energy using the Allen-Heine-Cardona Theory
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- Static part
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===================================================================
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AHC active state window: -100.000 eV to 100.000 eV
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Average over degenerate eigenstates is performed
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Electron Self-Energy using Wannier function perturbation theory
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Temperature: 0.000K
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WARNING: only the eigenstates within the Fermi window are meaningful
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.711620 eV Re[Sigma]= -0.17648781373960E+02 meV Im[Sigma]= 0.63479602496564E-01 meV Z= 0.99683618620987E+00 lam= 0.31738552772256E-02
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E( 2 )= -0.628144 eV Re[Sigma]= 0.38364757605988E+02 meV Im[Sigma]= 0.55180003791082E+00 meV Z= 0.97315963622600E+00 lam= 0.27580638134653E-01
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E( 3 )= -0.628144 eV Re[Sigma]= 0.38364757605988E+02 meV Im[Sigma]= 0.55180003791082E+00 meV Z= 0.97315963622600E+00 lam= 0.27580638134653E-01
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E( 4 )= -0.628144 eV Re[Sigma]= 0.38364757605988E+02 meV Im[Sigma]= 0.55180003791082E+00 meV Z= 0.97315963622600E+00 lam= 0.27580638134653E-01
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-------------------------------------------------------------------
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ik = 2 coord.: 0.1000000 0.1000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.138165 eV Re[Sigma]= -0.19476268965933E+02 meV Im[Sigma]= 0.86057154505537E-01 meV Z= 0.99571590465006E+00 lam= 0.43025277892326E-02
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E( 2 )= -1.674008 eV Re[Sigma]= -0.22146243567912E+03 meV Im[Sigma]= 0.15215213384448E+03 meV Z= 0.21204839272894E+00 lam= 0.37159046438908E+01
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E( 3 )= -0.987260 eV Re[Sigma]= 0.47969379626838E+02 meV Im[Sigma]= 0.93212025891212E+00 meV Z= 0.95551692494327E+00 lam= 0.46553937345868E-01
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E( 4 )= -0.987260 eV Re[Sigma]= 0.47969379626838E+02 meV Im[Sigma]= 0.93212025891212E+00 meV Z= 0.95551692494327E+00 lam= 0.46553937345868E-01
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-------------------------------------------------------------------
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ik = 3 coord.: 0.2000000 0.2000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -13.563202 eV Re[Sigma]= -0.30696782104921E+02 meV Im[Sigma]= 0.60086428242176E+00 meV Z= 0.97093657783167E+00 lam= 0.29933388886461E-01
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E( 2 )= -4.430097 eV Re[Sigma]= 0.12304153617728E+03 meV Im[Sigma]= 0.24605895845383E+02 meV Z= 0.47374629117013E+00 lam= 0.11108344669676E+01
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E( 3 )= -1.945422 eV Re[Sigma]= 0.20662216543932E+02 meV Im[Sigma]= 0.20636782279349E+01 meV Z= 0.90676662661595E+00 lam= 0.10281959067240E+00
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E( 4 )= -1.945421 eV Re[Sigma]= 0.20662216543932E+02 meV Im[Sigma]= 0.20636782279349E+01 meV Z= 0.90676662661595E+00 lam= 0.10281959067240E+00
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-------------------------------------------------------------------
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ik = 4 coord.: 0.3000000 0.3000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.469168 eV Re[Sigma]= -0.26507363034088E+02 meV Im[Sigma]= 0.47314309881711E+00 meV Z= 0.97690689384761E+00 lam= 0.23639004185384E-01
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E( 2 )= -7.872779 eV Re[Sigma]= -0.76955211923484E+01 meV Im[Sigma]= 0.55544298467516E+01 meV Z= 0.78393437027720E+00 lam= 0.27561698774146E+00
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E( 3 )= -3.165742 eV Re[Sigma]= 0.35898430609938E+02 meV Im[Sigma]= 0.36246883837983E+01 meV Z= 0.84801857878815E+00 lam= 0.17921944756096E+00
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E( 4 )= -3.165741 eV Re[Sigma]= 0.35898430609938E+02 meV Im[Sigma]= 0.36246883837983E+01 meV Z= 0.84801857878815E+00 lam= 0.17921944756096E+00
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-------------------------------------------------------------------
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ik = 5 coord.: 0.4000000 0.4000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -10.687066 eV Re[Sigma]= -0.11208518586152E+03 meV Im[Sigma]= 0.11874474142354E+03 meV Z= 0.13617532757343E+01 lam= -0.26565258346026E+00
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E( 2 )= -9.655913 eV Re[Sigma]= -0.10797458393995E+02 meV Im[Sigma]= 0.23851520671214E+01 meV Z= 0.89408469272666E+00 lam= 0.11846227559308E+00
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E( 3 )= -4.182100 eV Re[Sigma]= -0.33180413884085E+02 meV Im[Sigma]= 0.21013516033051E+01 meV Z= 0.90639338382431E+00 lam= 0.10327371960808E+00
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E( 4 )= -4.182099 eV Re[Sigma]= -0.33180413884085E+02 meV Im[Sigma]= 0.21013516033051E+01 meV Z= 0.90639338382431E+00 lam= 0.10327371960808E+00
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-------------------------------------------------------------------
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ik = 6 coord.: 0.5000000 0.5000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.768897 eV Re[Sigma]= 0.33749267492041E+02 meV Im[Sigma]= 0.11444353231455E+02 meV Z= 0.64916295773272E+00 lam= 0.54044525814075E+00
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E( 2 )= -8.935184 eV Re[Sigma]= -0.12888124887117E+03 meV Im[Sigma]= 0.89574731999338E+02 meV Z= 0.22665224125750E+00 lam= 0.34120454951244E+01
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E( 3 )= -4.577183 eV Re[Sigma]= 0.47597205326525E+01 meV Im[Sigma]= 0.17466399325833E+02 meV Z= 0.11497196473827E+01 lam= -0.13022274406073E+00
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E( 4 )= -4.577183 eV Re[Sigma]= 0.47597205326525E+01 meV Im[Sigma]= 0.17466399325833E+02 meV Z= 0.11497196473827E+01 lam= -0.13022274406073E+00
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -0.15711619938700E+02 -0.17648781373960E+02 0.63479602496564E-01 0.99683618620987E+00 0.31738552772256E-02
|
|
2 1 -0.15138164528252E+02 -0.19476268965933E+02 0.86057154505537E-01 0.99571590465006E+00 0.43025277892326E-02
|
|
3 1 -0.13563202128434E+02 -0.30696782104921E+02 0.60086428242176E+00 0.97093657783167E+00 0.29933388886461E-01
|
|
4 1 -0.11469168251791E+02 -0.26507363034088E+02 0.47314309881711E+00 0.97690689384761E+00 0.23639004185384E-01
|
|
5 1 -0.10687065683919E+02 -0.11208518586152E+03 0.11874474142354E+03 0.13617532757343E+01 -0.26565258346026E+00
|
|
6 1 -0.11768896727179E+02 0.33749267492041E+02 0.11444353231455E+02 0.64916295773272E+00 0.54044525814075E+00
|
|
|
|
1 2 -0.62814423499214E+00 0.38364757605988E+02 0.55180003791082E+00 0.97315963622600E+00 0.27580638134653E-01
|
|
2 2 -0.16740075876136E+01 -0.22146243567912E+03 0.15215213384448E+03 0.21204839272894E+00 0.37159046438908E+01
|
|
3 2 -0.44300972376859E+01 0.12304153617728E+03 0.24605895845383E+02 0.47374629117013E+00 0.11108344669676E+01
|
|
4 2 -0.78727790878969E+01 -0.76955211923484E+01 0.55544298467516E+01 0.78393437027720E+00 0.27561698774146E+00
|
|
5 2 -0.96559126656061E+01 -0.10797458393995E+02 0.23851520671214E+01 0.89408469272666E+00 0.11846227559308E+00
|
|
6 2 -0.89351839666953E+01 -0.12888124887117E+03 0.89574731999338E+02 0.22665224125750E+00 0.34120454951244E+01
|
|
|
|
1 3 -0.62814423499173E+00 0.38364757605988E+02 0.55180003791082E+00 0.97315963622600E+00 0.27580638134653E-01
|
|
2 3 -0.98726019085688E+00 0.47969379626838E+02 0.93212025891212E+00 0.95551692494327E+00 0.46553937345868E-01
|
|
3 3 -0.19454216524849E+01 0.20662216543932E+02 0.20636782279349E+01 0.90676662661595E+00 0.10281959067240E+00
|
|
4 3 -0.31657417190143E+01 0.35898430609938E+02 0.36246883837983E+01 0.84801857878815E+00 0.17921944756096E+00
|
|
5 3 -0.41820996021844E+01 -0.33180413884085E+02 0.21013516033051E+01 0.90639338382431E+00 0.10327371960808E+00
|
|
6 3 -0.45771829245870E+01 0.47597205326525E+01 0.17466399325833E+02 0.11497196473827E+01 -0.13022274406073E+00
|
|
|
|
1 4 -0.62814423498756E+00 0.38364757605988E+02 0.55180003791082E+00 0.97315963622600E+00 0.27580638134653E-01
|
|
2 4 -0.98726002302485E+00 0.47969379626838E+02 0.93212025891212E+00 0.95551692494327E+00 0.46553937345868E-01
|
|
3 4 -0.19454212130974E+01 0.20662216543932E+02 0.20636782279349E+01 0.90676662661595E+00 0.10281959067240E+00
|
|
4 4 -0.31657412796272E+01 0.35898430609938E+02 0.36246883837983E+01 0.84801857878815E+00 0.17921944756096E+00
|
|
5 4 -0.41820994343533E+01 -0.33180413884085E+02 0.21013516033051E+01 0.90639338382431E+00 0.10327371960808E+00
|
|
6 4 -0.45771829245867E+01 0.47597205326525E+01 0.17466399325833E+02 0.11497196473827E+01 -0.13022274406073E+00
|
|
|
|
|
|
Full decomposition of the Allen-Heine-Cardona self-energy into the Fan/Debye-Waller
|
|
and active-space/rest-space contributions is written to file elself_wfpt_sup.#K
|
|
|
|
|
|
Temperature: 600.000K
|
|
WARNING: only the eigenstates within the Fermi window are meaningful
|
|
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.711620 eV Re[Sigma]= -0.26311355620794E+02 meV Im[Sigma]= 0.14687804663146E+00 meV Z= 0.99270992162396E+00 lam= 0.73436138969165E-02
|
|
E( 2 )= -0.628144 eV Re[Sigma]= 0.43138495987387E+02 meV Im[Sigma]= 0.93425801159247E+00 meV Z= 0.95538696818096E+00 lam= 0.46696295119019E-01
|
|
E( 3 )= -0.628144 eV Re[Sigma]= 0.43138495987387E+02 meV Im[Sigma]= 0.93425801159247E+00 meV Z= 0.95538696818096E+00 lam= 0.46696295119019E-01
|
|
E( 4 )= -0.628144 eV Re[Sigma]= 0.43138495987387E+02 meV Im[Sigma]= 0.93425801159247E+00 meV Z= 0.95538696818096E+00 lam= 0.46696295119019E-01
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 2 coord.: 0.1000000 0.1000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.138165 eV Re[Sigma]= -0.31715468789048E+02 meV Im[Sigma]= 0.20142303162673E+00 meV Z= 0.99003005464511E+00 lam= 0.10070346155765E-01
|
|
E( 2 )= -1.674008 eV Re[Sigma]= -0.28727366439076E+03 meV Im[Sigma]= 0.19312004547474E+03 meV Z= 0.17255803717648E+00 lam= 0.47951516855588E+01
|
|
E( 3 )= -0.987260 eV Re[Sigma]= 0.63733758216146E+02 meV Im[Sigma]= 0.16503893616046E+01 meV Z= 0.92386642496887E+00 lam= 0.82407556951425E-01
|
|
E( 4 )= -0.987260 eV Re[Sigma]= 0.63733758216146E+02 meV Im[Sigma]= 0.16503893616046E+01 meV Z= 0.92386642496887E+00 lam= 0.82407556951425E-01
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 3 coord.: 0.2000000 0.2000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.563202 eV Re[Sigma]= -0.63585141355082E+02 meV Im[Sigma]= 0.15591949153932E+01 meV Z= 0.92791020152969E+00 lam= 0.77690490255921E-01
|
|
E( 2 )= -4.430097 eV Re[Sigma]= 0.14438740584748E+03 meV Im[Sigma]= 0.14351338703706E+03 meV Z= 0.67094799817501E+00 lam= 0.49042847243007E+00
|
|
E( 3 )= -1.945422 eV Re[Sigma]= 0.32629841614656E+02 meV Im[Sigma]= 0.34749342472251E+01 meV Z= 0.85237825620746E+00 lam= 0.17318806846313E+00
|
|
E( 4 )= -1.945421 eV Re[Sigma]= 0.32629841614656E+02 meV Im[Sigma]= 0.34749342472251E+01 meV Z= 0.85237825620746E+00 lam= 0.17318806846313E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.3000000 0.3000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.469168 eV Re[Sigma]= -0.52059080626230E+02 meV Im[Sigma]= 0.12320337489026E+01 meV Z= 0.94201602989193E+00 lam= 0.61553060954519E-01
|
|
E( 2 )= -7.872779 eV Re[Sigma]= 0.25318117029334E+02 meV Im[Sigma]= 0.14820126905682E+02 meV Z= 0.57908937638470E+00 lam= 0.72684915451752E+00
|
|
E( 3 )= -3.165742 eV Re[Sigma]= 0.89613251949027E+02 meV Im[Sigma]= 0.14661380607476E+02 meV Z= 0.63235231610470E+00 lam= 0.58139691202526E+00
|
|
E( 4 )= -3.165741 eV Re[Sigma]= 0.89613251949027E+02 meV Im[Sigma]= 0.14661380607476E+02 meV Z= 0.63235231610470E+00 lam= 0.58139691202526E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.4000000 0.4000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -10.687066 eV Re[Sigma]= -0.10680365397980E+03 meV Im[Sigma]= 0.23098209100214E+03 meV Z= -0.65755146444028E+00 lam= -0.25207935105904E+01
|
|
E( 2 )= -9.655913 eV Re[Sigma]= 0.13765419634973E+02 meV Im[Sigma]= 0.70014903523855E+01 meV Z= 0.74351390663243E+00 lam= 0.34496475597781E+00
|
|
E( 3 )= -4.182100 eV Re[Sigma]= -0.41664540602990E+02 meV Im[Sigma]= 0.33530606992485E+01 meV Z= 0.85822759967086E+00 lam= 0.16519207770004E+00
|
|
E( 4 )= -4.182099 eV Re[Sigma]= -0.41664540602990E+02 meV Im[Sigma]= 0.33530606992485E+01 meV Z= 0.85822759967086E+00 lam= 0.16519207770004E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.768897 eV Re[Sigma]= 0.98945527962055E+01 meV Im[Sigma]= 0.41021062518712E+02 meV Z= 0.46445623659232E+00 lam= 0.11530553822184E+01
|
|
E( 2 )= -8.935184 eV Re[Sigma]= -0.22721285326692E+03 meV Im[Sigma]= 0.15718760781421E+03 meV Z= 0.17369481603148E+00 lam= 0.47572242099545E+01
|
|
E( 3 )= -4.577183 eV Re[Sigma]= 0.20910583724740E+02 meV Im[Sigma]= 0.30512612811722E+02 meV Z= 0.16071916950982E+01 lam= -0.37779668533013E+00
|
|
E( 4 )= -4.577183 eV Re[Sigma]= 0.20910583724740E+02 meV Im[Sigma]= 0.30512612811722E+02 meV Z= 0.16071916950982E+01 lam= -0.37779668533013E+00
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -0.15711619938700E+02 -0.26311355620794E+02 0.14687804663146E+00 0.99270992162396E+00 0.73436138969165E-02
|
|
2 1 -0.15138164528252E+02 -0.31715468789048E+02 0.20142303162673E+00 0.99003005464511E+00 0.10070346155765E-01
|
|
3 1 -0.13563202128434E+02 -0.63585141355082E+02 0.15591949153932E+01 0.92791020152969E+00 0.77690490255921E-01
|
|
4 1 -0.11469168251791E+02 -0.52059080626230E+02 0.12320337489026E+01 0.94201602989193E+00 0.61553060954519E-01
|
|
5 1 -0.10687065683919E+02 -0.10680365397980E+03 0.23098209100214E+03 -0.65755146444028E+00 -0.25207935105904E+01
|
|
6 1 -0.11768896727179E+02 0.98945527962055E+01 0.41021062518712E+02 0.46445623659232E+00 0.11530553822184E+01
|
|
|
|
1 2 -0.62814423499214E+00 0.43138495987387E+02 0.93425801159247E+00 0.95538696818096E+00 0.46696295119019E-01
|
|
2 2 -0.16740075876136E+01 -0.28727366439076E+03 0.19312004547474E+03 0.17255803717648E+00 0.47951516855588E+01
|
|
3 2 -0.44300972376859E+01 0.14438740584748E+03 0.14351338703706E+03 0.67094799817501E+00 0.49042847243007E+00
|
|
4 2 -0.78727790878969E+01 0.25318117029334E+02 0.14820126905682E+02 0.57908937638470E+00 0.72684915451752E+00
|
|
5 2 -0.96559126656061E+01 0.13765419634973E+02 0.70014903523855E+01 0.74351390663243E+00 0.34496475597781E+00
|
|
6 2 -0.89351839666953E+01 -0.22721285326692E+03 0.15718760781421E+03 0.17369481603148E+00 0.47572242099545E+01
|
|
|
|
1 3 -0.62814423499173E+00 0.43138495987387E+02 0.93425801159247E+00 0.95538696818096E+00 0.46696295119019E-01
|
|
2 3 -0.98726019085688E+00 0.63733758216146E+02 0.16503893616046E+01 0.92386642496887E+00 0.82407556951425E-01
|
|
3 3 -0.19454216524849E+01 0.32629841614656E+02 0.34749342472251E+01 0.85237825620746E+00 0.17318806846313E+00
|
|
4 3 -0.31657417190143E+01 0.89613251949027E+02 0.14661380607476E+02 0.63235231610470E+00 0.58139691202526E+00
|
|
5 3 -0.41820996021844E+01 -0.41664540602990E+02 0.33530606992485E+01 0.85822759967086E+00 0.16519207770004E+00
|
|
6 3 -0.45771829245870E+01 0.20910583724740E+02 0.30512612811722E+02 0.16071916950982E+01 -0.37779668533013E+00
|
|
|
|
1 4 -0.62814423498756E+00 0.43138495987387E+02 0.93425801159247E+00 0.95538696818096E+00 0.46696295119019E-01
|
|
2 4 -0.98726002302485E+00 0.63733758216146E+02 0.16503893616046E+01 0.92386642496887E+00 0.82407556951425E-01
|
|
3 4 -0.19454212130974E+01 0.32629841614656E+02 0.34749342472251E+01 0.85237825620746E+00 0.17318806846313E+00
|
|
4 4 -0.31657412796272E+01 0.89613251949027E+02 0.14661380607476E+02 0.63235231610470E+00 0.58139691202526E+00
|
|
5 4 -0.41820994343533E+01 -0.41664540602990E+02 0.33530606992485E+01 0.85822759967086E+00 0.16519207770004E+00
|
|
6 4 -0.45771829245867E+01 0.20910583724740E+02 0.30512612811722E+02 0.16071916950982E+01 -0.37779668533013E+00
|
|
|
|
|
|
Full decomposition of the Allen-Heine-Cardona self-energy into the Fan/Debye-Waller
|
|
and active-space/rest-space contributions is written to file elself_wfpt_sup.#K
|
|
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 179Mb
|
|
VmPeak = 886Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.54s CPU 3.88s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
ep-int-ahc : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
ep: step 2 : 0.00s CPU 0.01s WALL ( 9 calls)
|
|
unfold_sthma : 0.01s CPU 0.95s WALL ( 5 calls)
|
|
dg: step 1 : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
dg: step 2 : 0.00s CPU 0.25s WALL ( 48 calls)
|
|
sth: step 1 : 0.00s CPU 0.00s WALL ( 288 calls)
|
|
sth: step 2 : 0.02s CPU 1.27s WALL ( 288 calls)
|
|
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 35 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 175 calls)
|
|
ephW2Bp_opt : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
ephW2Bp_s23 : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
ephW2Bp_s3 : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
ephW2Bp_g3 : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
sthW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
rgd_blk_epw : 0.00s CPU 0.00s WALL ( 88 calls)
|
|
selfen_elec_ : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 1.11s CPU 7.16s 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 [lwfpt] input, please consider also citing
|
|
J.-M. Lihm and C.-H. Park, PRX 11, 041053 (2021)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|