mirror of https://gitlab.com/QEF/q-e.git
609 lines
25 KiB
Plaintext
609 lines
25 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 13:52:34
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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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33765 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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Reading supplied temperature list.
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Reading xml 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
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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 379 379 151 6657 6657 1631
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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 = 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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Exchange-correlation= PZ
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( 1 1 0 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 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8110 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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../../pseudo/Mg.pz-n-vbc.UPF
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MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
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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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../../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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EPW : 0.07s CPU 0.09s WALL
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EPW : 0.07s CPU 0.09s WALL
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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 4 pools
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1 of 7 on ionode
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2 of 7 on ionode
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3 of 7 on ionode
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4 of 7 on ionode
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5 of 7 on ionode
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6 of 7 on ionode
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7 of 7 on ionode
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AMN calculated
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MMN
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k points = 27 in 4 pools
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1 of 7 on ionode
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2 of 7 on ionode
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3 of 7 on ionode
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4 of 7 on ionode
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5 of 7 on ionode
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6 of 7 on ionode
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7 of 7 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) : 1.77660
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( 0.00000 0.86603 0.66488) : 1.07400
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( -0.25000 0.43301 0.66488) : 1.07401
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( 0.25000 0.43301 0.66488) : 1.07400
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-------------------------------------------------------------------
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WANNIER : 1.46s CPU 1.49s WALL ( 1 calls)
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-------------------------------------------------------------------
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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 : 0.03s CPU 0.03s 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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Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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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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Bloch2wane: 1 / 27
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Bloch2wane: 2 / 27
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Bloch2wane: 3 / 27
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Bloch2wane: 4 / 27
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Bloch2wane: 5 / 27
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Bloch2wane: 6 / 27
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Bloch2wane: 7 / 27
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Bloch2wane: 8 / 27
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Bloch2wane: 9 / 27
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Bloch2wane: 10 / 27
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Bloch2wane: 11 / 27
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Bloch2wane: 12 / 27
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Bloch2wane: 13 / 27
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Bloch2wane: 14 / 27
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Bloch2wane: 15 / 27
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Bloch2wane: 16 / 27
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Bloch2wane: 17 / 27
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Bloch2wane: 18 / 27
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Bloch2wane: 19 / 27
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Bloch2wane: 20 / 27
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Bloch2wane: 21 / 27
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Bloch2wane: 22 / 27
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Bloch2wane: 23 / 27
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Bloch2wane: 24 / 27
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Bloch2wane: 25 / 27
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Bloch2wane: 26 / 27
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Bloch2wane: 27 / 27
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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 = 79Mb
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VmPeak = 3774Mb
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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: 14
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Fermi energy coarse grid = 8.175337 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 7.664475 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 = -4.862 eV
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ibndmax = 5 ebndmax = 15.672 eV
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Number of ep-matrix elements per pool : 1575 ~= 12.30 Kb (@ 8 bytes/ DP)
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Number selected, total 100 100
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Number selected, total 200 200
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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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Finish mapping k+sign*q onto the fine irreducibe k-mesh and writing .ikmap file
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Nr irreducible k-points within the Fermi shell = 28 out of 28
|
|
|
|
Progression iq (fine) = 100/ 216
|
|
Progression iq (fine) = 200/ 216
|
|
Fermi level (eV) = 0.766447471676302D+01
|
|
DOS(states/spin/eV/Unit Cell) = 0.913085686510508D+00
|
|
Electron smearing (eV) = 0.100000000000000D+00
|
|
Fermi window (eV) = 0.200000000000000D+02
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|
|
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Finish writing .ephmat files
|
|
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|
===================================================================
|
|
Memory usage: VmHWM = 80Mb
|
|
VmPeak = 3774Mb
|
|
===================================================================
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|
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Finish writing dos file MgB2.dos
|
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Finish writing phdos files MgB2.phdos and MgB2.phdos_proj
|
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===================================================================
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|
Solve isotropic Eliashberg equations
|
|
===================================================================
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|
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|
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Finish reading freq file
|
|
|
|
Fermi level (eV) = 7.6644747168E+00
|
|
DOS(states/spin/eV/Unit Cell) = 9.1308568651E-01
|
|
Electron smearing (eV) = 1.0000000000E-01
|
|
Fermi window (eV) = 2.0000000000E+01
|
|
Nr irreducible k-points within the Fermi shell = 28 out of 28
|
|
|
|
5 bands within the Fermi window
|
|
|
|
|
|
Finish reading egnv file
|
|
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|
|
|
Max nr of q-points = 216
|
|
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|
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Finish reading ikmap files
|
|
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|
|
Start reading .ephmat files
|
|
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|
|
|
Finish reading .ephmat files
|
|
|
|
a2f file is not found to estimate initial gap: calculating a2f files
|
|
|
|
|
|
Finish reading a2f file
|
|
|
|
Electron-phonon coupling strength = 0.8714948
|
|
|
|
Estimated Allen-Dynes Tc = 26.408172 K for muc = 0.16000
|
|
|
|
Estimated w_log in Allen-Dynes Tc = 61.470420 meV
|
|
|
|
Estimated BCS superconducting gap = 4.005197 meV
|
|
|
|
Estimated Tc from machine learning model = 31.501506 K
|
|
|
|
|
|
temp( 1) = 15.00000 K
|
|
|
|
Solve isotropic Eliashberg equations on imaginary-axis
|
|
|
|
Total number of frequency points nsiw( 1) = 62
|
|
Cutoff frequency wscut = 0.5076
|
|
broyden mixing factor = 0.70000
|
|
|
|
Actual number of frequency points ( 1) = 62 for uniform sampling
|
|
iter ethr znormi deltai [meV]
|
|
1 2.532350E+00 1.842480E+00 4.449274E+00
|
|
2 7.635638E-02 1.841933E+00 4.682357E+00
|
|
3 4.520498E-02 1.840713E+00 4.928187E+00
|
|
4 3.432849E-02 1.839565E+00 5.113295E+00
|
|
5 7.512143E-02 1.837111E+00 5.503235E+00
|
|
6 1.990215E-03 1.837078E+00 5.509828E+00
|
|
Convergence was reached in nsiter = 6
|
|
|
|
Temp (itemp = 1) = 15.000 K Free energy = -0.009118 meV
|
|
|
|
iaxis_imag : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis
|
|
Cutoff frequency wscut = 0.5000
|
|
|
|
pade Re[znorm] Re[delta] [meV]
|
|
56 1.838868E+00 5.526479E+00
|
|
Convergence was reached for N = 56 Pade approximants
|
|
|
|
raxis_pade : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
Analytic continuation of isotropic Eliashberg equations from imaginary-axis to real-axis
|
|
|
|
Total number of frequency points nsw = 2000
|
|
Cutoff frequency wscut = 0.5000
|
|
|
|
iter ethr Re[znorm] Re[delta] [meV]
|
|
1 1.206333E-01 1.838845E+00 5.530421E+00
|
|
2 1.939298E-02 1.838845E+00 5.530422E+00
|
|
3 1.114492E-02 1.838845E+00 5.530422E+00
|
|
4 3.768328E-03 1.838845E+00 5.530422E+00
|
|
Convergence was reached in nsiter = 4
|
|
|
|
raxis_acon : 0.52s CPU 0.53s WALL ( 1 calls)
|
|
|
|
itemp = 1 total cpu time : 0.5 secs
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 9.63s CPU 9.92s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 1.00s CPU 1.41s WALL ( 1 calls)
|
|
ep-interp : 0.37s CPU 0.77s 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 ( 27 calls)
|
|
ep: step 2 : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
DynW2B : 0.02s CPU 0.02s WALL ( 432 calls)
|
|
HamW2B : 0.04s CPU 0.05s WALL ( 3045 calls)
|
|
ephW2Bp : 0.05s CPU 0.06s WALL ( 216 calls)
|
|
ephW2B : 0.03s CPU 0.04s WALL ( 1512 calls)
|
|
|
|
ELIASHBERG : 34.52s CPU 34.53s WALL ( 1 calls)
|
|
|
|
Total program execution
|
|
EPW : 46.68s CPU 47.44s 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 [eliashberg] input, please consider also citing
|
|
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|