mirror of https://gitlab.com/QEF/q-e.git
562 lines
24 KiB
Plaintext
562 lines
24 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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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.0.0 starts on 17Oct2018 at 11:12:23
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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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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Reading data from directory:
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./MgB2.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 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 379 379 151 6657 6657 1631
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--
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bravais-lattice index = 4
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lattice parameter (a_0) = 5.8260 a.u.
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unit-cell volume = 195.5871 (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 = 40.0000 Ry
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charge density cut-off = 160.0000 Ry
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convergence threshold = 0.0E+00
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beta = 0.0000
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number of iterations used = 0
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
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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 1.1421 )
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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 0.8756 )
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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 Mg 24.3071 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 B 10.8119 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8119 tau( 3) = ( 0.50000 0.28868 0.57103 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
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number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0740741
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k( 3) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0740741
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k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741
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k( 5) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0740741
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k( 6) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0740741
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k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741
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k( 8) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0740741
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k( 9) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0740741
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k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741
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k( 11) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0740741
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k( 12) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0740741
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k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741
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k( 14) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0740741
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k( 15) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0740741
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k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741
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k( 17) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0740741
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k( 18) = ( 0.3333333 0.9622504 0.5837357), wk = 0.0740741
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k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741
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k( 20) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0740741
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k( 21) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0740741
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k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741
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k( 23) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0740741
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k( 24) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0740741
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k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741
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k( 26) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0740741
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k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741
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PseudoPot. # 1 for Mg read from file:
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./Mg.pz-n-vbc.UPF
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for B read from file:
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./B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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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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EPW : 0.06s CPU 0.06s WALL
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EPW : 0.11s CPU 0.11s WALL
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No wavefunction gauge setting applied
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-------------------------------------------------------------------
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Wannierization on 3 x 3 x 3 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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( 0.33333 0.66667 0.50000) : l = 1 mr = 1
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( 0.66667 0.33333 0.50000) : l = 1 mr = 1
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( 0.50000 1.00000 0.50000) : l = 0 mr = 1
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( 0.00000 0.50000 0.50000) : l = 0 mr = 1
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( 0.50000 0.50000 0.50000) : l = 0 mr = 1
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- Number of bands is ( 8)
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- Number of total bands is ( 8)
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- Number of excluded bands is ( 0)
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- Number of wannier functions is ( 5)
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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 = 27 in 1 pools
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1 of 27 on ionode
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2 of 27 on ionode
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3 of 27 on ionode
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4 of 27 on ionode
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5 of 27 on ionode
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6 of 27 on ionode
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7 of 27 on ionode
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8 of 27 on ionode
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9 of 27 on ionode
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10 of 27 on ionode
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11 of 27 on ionode
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12 of 27 on ionode
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13 of 27 on ionode
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14 of 27 on ionode
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15 of 27 on ionode
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16 of 27 on ionode
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17 of 27 on ionode
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18 of 27 on ionode
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19 of 27 on ionode
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20 of 27 on ionode
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21 of 27 on ionode
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22 of 27 on ionode
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23 of 27 on ionode
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24 of 27 on ionode
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25 of 27 on ionode
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26 of 27 on ionode
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27 of 27 on ionode
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AMN calculated
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MMN
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k points = 27 in 1 pools
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1 of 27 on ionode
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2 of 27 on ionode
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3 of 27 on ionode
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4 of 27 on ionode
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5 of 27 on ionode
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6 of 27 on ionode
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7 of 27 on ionode
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8 of 27 on ionode
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9 of 27 on ionode
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10 of 27 on ionode
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11 of 27 on ionode
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12 of 27 on ionode
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13 of 27 on ionode
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14 of 27 on ionode
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15 of 27 on ionode
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16 of 27 on ionode
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17 of 27 on ionode
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18 of 27 on ionode
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19 of 27 on ionode
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20 of 27 on ionode
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21 of 27 on ionode
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22 of 27 on ionode
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23 of 27 on ionode
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24 of 27 on ionode
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25 of 27 on ionode
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26 of 27 on ionode
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27 of 27 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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( -0.00000 0.57735 0.38316) : 1.77659
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( 0.50000 0.28868 0.38315) : 1.77661
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( 0.00000 0.86603 0.66488) : 1.07401
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( -0.25000 0.43301 0.66488) : 1.07401
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( 0.25000 0.43301 0.66488) : 1.07401
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-------------------------------------------------------------------
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WANNIER : 4.72s CPU 4.73s WALL ( 1 calls)
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-------------------------------------------------------------------
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Dipole matrix elements calculated
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Calculating kmap and kgmap
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Progress kmap: ###########################
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Progress kgmap: ########################################
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kmaps : 0.66s CPU 0.66s WALL ( 1 calls)
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Symmetries of bravais lattice: 24
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Symmetries of crystal: 24
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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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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: 12
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Number of q in the star = 2
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List of q in the star:
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1 0.000000000 0.000000000 0.291867841
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2 0.000000000 0.000000000 -0.291867841
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q( 2 ) = ( 0.0000000 0.0000000 0.2918678 )
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q( 3 ) = ( 0.0000000 0.0000000 -0.2918678 )
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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: 4
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Number of q in the star = 6
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List of q in the star:
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1 0.000000000 0.384900179 0.000000000
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2 0.333333333 0.192450090 0.000000000
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3 -0.333333333 0.192450090 0.000000000
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4 0.000000000 -0.384900179 0.000000000
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5 -0.333333333 -0.192450090 0.000000000
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6 0.333333333 -0.192450090 0.000000000
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q( 4 ) = ( 0.0000000 0.3849002 0.0000000 )
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q( 5 ) = ( 0.3333333 0.1924501 0.0000000 )
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q( 6 ) = ( -0.3333333 0.1924501 0.0000000 )
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q( 7 ) = ( 0.0000000 -0.3849002 0.0000000 )
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q( 8 ) = ( -0.3333333 -0.1924501 0.0000000 )
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q( 9 ) = ( 0.3333333 -0.1924501 0.0000000 )
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===================================================================
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irreducible q point # 4
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===================================================================
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Symmetries of small group of q: 2
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Number of q in the star = 12
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List of q in the star:
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1 0.000000000 0.384900179 0.291867841
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2 0.000000000 0.384900179 -0.291867841
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3 0.333333333 0.192450090 0.291867841
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4 -0.333333333 0.192450090 0.291867841
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5 0.000000000 -0.384900179 0.291867841
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6 -0.333333333 -0.192450090 0.291867841
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7 0.333333333 -0.192450090 0.291867841
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8 0.000000000 -0.384900179 -0.291867841
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9 0.333333333 -0.192450090 -0.291867841
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10 -0.333333333 -0.192450090 -0.291867841
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11 0.333333333 0.192450090 -0.291867841
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12 -0.333333333 0.192450090 -0.291867841
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q( 10 ) = ( 0.0000000 0.3849002 0.2918678 )
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q( 11 ) = ( 0.0000000 0.3849002 -0.2918678 )
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q( 12 ) = ( 0.3333333 0.1924501 0.2918678 )
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q( 13 ) = ( -0.3333333 0.1924501 0.2918678 )
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q( 14 ) = ( 0.0000000 -0.3849002 0.2918678 )
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q( 15 ) = ( -0.3333333 -0.1924501 0.2918678 )
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q( 16 ) = ( 0.3333333 -0.1924501 0.2918678 )
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q( 17 ) = ( 0.0000000 -0.3849002 -0.2918678 )
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q( 18 ) = ( 0.3333333 -0.1924501 -0.2918678 )
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q( 19 ) = ( -0.3333333 -0.1924501 -0.2918678 )
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q( 20 ) = ( 0.3333333 0.1924501 -0.2918678 )
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q( 21 ) = ( -0.3333333 0.1924501 -0.2918678 )
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===================================================================
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irreducible q point # 5
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===================================================================
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Symmetries of small group of q: 12
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Number of q in the star = 2
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List of q in the star:
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1 0.333333333 0.577350269 0.000000000
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2 -0.333333333 -0.577350269 0.000000000
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q( 22 ) = ( 0.3333333 0.5773503 0.0000000 )
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q( 23 ) = ( -0.3333333 -0.5773503 0.0000000 )
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===================================================================
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irreducible q point # 6
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===================================================================
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Symmetries of small group of q: 6
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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 0.333333333 0.577350269 0.291867841
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2 0.333333333 -0.577350269 -0.291867841
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3 -0.333333333 -0.577350269 -0.291867841
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4 -0.333333333 0.577350269 0.291867841
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q( 24 ) = ( 0.3333333 0.5773503 0.2918678 )
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q( 25 ) = ( 0.3333333 -0.5773503 -0.2918678 )
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q( 26 ) = ( -0.3333333 -0.5773503 -0.2918678 )
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q( 27 ) = ( -0.3333333 0.5773503 0.2918678 )
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Writing epmatq on .epb files
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The .epb files have been correctly written
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Band disentanglement is used: nbndsub = 5
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 39
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Number of WS vectors for phonons 39
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Number of WS vectors for electron-phonon 39
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Maximum number of cores for efficient parallelization 351
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Results may improve by using use_ws == .true.
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Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 46Mb
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VmPeak = 317Mb
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===================================================================
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Using uniform q-mesh: 6 6 6
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Size of q point mesh for interpolation: 216
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Using uniform MP k-mesh: 6 6 6
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Size of k point mesh for interpolation: 56
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Max number of k points per pool: 56
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Fermi energy coarse grid = 8.175432 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 7.664497 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 = -0.357
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ibndmax = 5 ebndmax = 1.152
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Number of ep-matrix elements per pool : 6300 ~= 49.22 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 216 q-points
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Nr. of irreducible k-points on the uniform grid: 28
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Finished writing .ikmap file
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Finished mapping k+sign*q onto the fine irreducibe k-mesh
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Nr irreducible k-points within the Fermi shell = 28 out of 28
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Progression iq (fine) = 100/ 216
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Progression iq (fine) = 200/ 216
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Fermi level (eV) = 0.766449682995321D+01
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DOS(states/spin/eV/Unit Cell) = 0.913425062108237D+00
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Electron smearing (eV) = 0.100000000000000D+00
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Fermi window (eV) = 0.200000000000000D+02
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Finished writing .ephmat files
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===================================================================
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Memory usage: VmHWM = 46Mb
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VmPeak = 317Mb
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===================================================================
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===================================================================
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Solve anisotropic Eliashberg equations
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===================================================================
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Finish reading .freq file
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Fermi level (eV) = 7.6644968300E+00
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DOS(states/spin/eV/Unit Cell) = 9.1342506211E-01
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Electron smearing (eV) = 1.0000000000E-01
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Fermi window (eV) = 2.0000000000E+01
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Nr irreducible k-points within the Fermi shell = 28 out of 28
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5 bands within the Fermi window
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Finish reading .egnv file
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Max nr of q-points = 216
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Finish reading .ikmap files
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Start reading .ephmat files
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Finish reading .ephmat files
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lambda_max = 126.3632786 lambda_k_max = 3.2077041
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Electron-phonon coupling strength = 0.8715788
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Estimated Allen-Dynes Tc = 26.4177675 K for muc = 0.16000
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Estimated BCS superconducting gap = 0.0040067 eV
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temp( 1) = 15.0000 K
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Solve anisotropic Eliashberg equations on imaginary-axis
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Total number of frequency points nsiw ( 1 ) = 62
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Cutoff frequency wscut = 0.5076
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Size of allocated memory per pool : ~= 0.1503 Gb
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iter = 1 relerr = 2.3226492869E+00 abserr = 3.7868513587E-03 Znormi(1) = 1.8425204689E+00 Deltai(1) = 5.1023202661E-03
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iter = 2 relerr = 1.0382603316E-01 abserr = 1.7988573573E-04 Znormi(1) = 1.8384556113E+00 Deltai(1) = 5.7837080986E-03
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iter = 3 relerr = 1.1297818870E-01 abserr = 2.1742639752E-04 Znormi(1) = 1.8328771910E+00 Deltai(1) = 6.5988531244E-03
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iter = 4 relerr = 5.8057795346E-02 abserr = 1.1861891474E-04 Znormi(1) = 1.8301075444E+00 Deltai(1) = 6.9874927954E-03
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iter = 5 relerr = 1.2326147244E-01 abserr = 2.8723921772E-04 Znormi(1) = 1.8231761313E+00 Deltai(1) = 7.8813439967E-03
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iter = 6 relerr = 3.4567302238E-02 abserr = 8.3423187451E-05 Znormi(1) = 1.8212407163E+00 Deltai(1) = 8.1187946175E-03
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|
iter = 7 relerr = 6.0357211069E-03 abserr = 1.4649424202E-05 Znormi(1) = 1.8210144597E+00 Deltai(1) = 8.1526876799E-03
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Convergence was reached in nsiter = 7
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|
iaxis_imag : 40.20s CPU 40.24s WALL ( 1 calls)
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|
Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
|
|
Cutoff frequency wscut = 0.5000
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|
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|
pade = 56 error = 1.2540704181E+00 Re[Znorm(1)] = 1.6760048406E+00 Re[Delta(1)] = 7.5379702197E-03
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|
raxis_pade : 0.17s CPU 0.18s WALL ( 1 calls)
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|
|
|
itemp = 1 total cpu time : 40.42 secs
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|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 45.89s CPU 46.46s WALL ( 1 calls)
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|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.38s CPU 0.38s WALL ( 28 calls)
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|
init_vloc : 0.04s CPU 0.04s WALL ( 29 calls)
|
|
init_us_1 : 0.13s CPU 0.13s WALL ( 29 calls)
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|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.71s CPU 0.74s WALL ( 1 calls)
|
|
ep-interp : 0.54s CPU 0.57s WALL ( 216 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 ( 243 calls)
|
|
ep: step 2 : 0.04s CPU 0.04s WALL ( 243 calls)
|
|
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
|
|
HamW2B : 0.09s CPU 0.09s WALL ( 12584 calls)
|
|
ephW2Bp : 0.08s CPU 0.09s WALL ( 216 calls)
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|
|
|
ELIASHBERG : 104.63s CPU 104.67s WALL ( 1 calls)
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|
|
|
Total program execution
|
|
EPW : 2m36.05s CPU 2m36.72s WALL
|
|
|
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|
|
Please consider citing:
|
|
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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|
|
|
In addition, if you used anisotropic Eliashberg superconductivity please cite:
|
|
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
|
if you used transport properties (scattering rates, mobility) please cite:
|
|
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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