mirror of https://gitlab.com/QEF/q-e.git
2469 lines
92 KiB
Plaintext
2469 lines
92 KiB
Plaintext
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Program PHONON v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:16
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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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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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Reading data from directory:
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./aluminum.save/
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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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 121 121 43 869 869 181
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Electron-phonon coefficients for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 7.50000 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 alat)
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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/alat)
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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 (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, O_h (m-3m) point group:
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Atomic displacements:
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There are 1 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.43s CPU 0.33s WALL
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = 1.1029E-24 3.7616E-37
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Pert. # 2: Fermi energy shift (Ry) = -8.2718E-24 4.9371E-37
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Pert. # 3: Fermi energy shift (Ry) = 3.3087E-24 -1.2539E-37
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iter # 1 total cpu time : 0.4 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-08
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Pert. # 1: Fermi energy shift (Ry) = -1.1029E-24 6.1224E-41
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Pert. # 2: Fermi energy shift (Ry) = -7.5825E-25 -9.7958E-40
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Pert. # 3: Fermi energy shift (Ry) = -5.7903E-24 1.2245E-40
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iter # 2 total cpu time : 0.5 secs av.it.: 5.5
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thresh= 1.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-09
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Pert. # 1: Fermi energy shift (Ry) = 4.4116E-24 -9.1835E-40
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Pert. # 2: Fermi energy shift (Ry) = -2.0680E-24 -7.3468E-40
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Pert. # 3: Fermi energy shift (Ry) = -1.1029E-24 -4.8979E-40
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iter # 3 total cpu time : 0.6 secs av.it.: 5.2
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thresh= 3.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-13
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End of self-consistent calculation
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Convergence has been achieved
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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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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.171018 [THz] = 5.704534 [cm-1]
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freq ( 2) = 0.171018 [THz] = 5.704534 [cm-1]
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freq ( 3) = 0.171018 [THz] = 5.704534 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I
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electron-phonon interaction ...
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Gaussian Broadening: 0.005 Ry, ngauss= 0
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DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
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lambda( 1)= 0.0000 gamma= 0.00 GHz
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lambda( 2)= 0.0000 gamma= 0.00 GHz
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lambda( 3)= 0.0000 gamma= 0.00 GHz
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Gaussian Broadening: 0.010 Ry, ngauss= 0
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DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
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lambda( 1)= 0.0000 gamma= 0.00 GHz
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lambda( 2)= 0.0000 gamma= 0.00 GHz
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lambda( 3)= 0.0000 gamma= 0.00 GHz
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Gaussian Broadening: 0.015 Ry, ngauss= 0
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DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
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lambda( 1)= 0.0000 gamma= 0.00 GHz
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lambda( 2)= 0.0000 gamma= 0.00 GHz
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lambda( 3)= 0.0000 gamma= 0.00 GHz
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Gaussian Broadening: 0.020 Ry, ngauss= 0
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DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
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lambda( 1)= 0.0000 gamma= 0.03 GHz
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lambda( 2)= 0.0000 gamma= 0.03 GHz
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lambda( 3)= 0.0000 gamma= 0.02 GHz
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Gaussian Broadening: 0.025 Ry, ngauss= 0
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DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
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lambda( 1)= 0.0000 gamma= 0.09 GHz
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lambda( 2)= 0.0000 gamma= 0.09 GHz
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lambda( 3)= 0.0000 gamma= 0.09 GHz
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Gaussian Broadening: 0.030 Ry, ngauss= 0
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DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
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lambda( 1)= 0.0000 gamma= 0.18 GHz
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lambda( 2)= 0.0000 gamma= 0.18 GHz
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lambda( 3)= 0.0000 gamma= 0.17 GHz
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Gaussian Broadening: 0.035 Ry, ngauss= 0
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DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
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lambda( 1)= 0.0000 gamma= 0.27 GHz
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lambda( 2)= 0.0000 gamma= 0.27 GHz
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lambda( 3)= 0.0000 gamma= 0.25 GHz
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Gaussian Broadening: 0.040 Ry, ngauss= 0
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DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
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lambda( 1)= 0.0000 gamma= 0.37 GHz
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lambda( 2)= 0.0000 gamma= 0.38 GHz
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lambda( 3)= 0.0000 gamma= 0.36 GHz
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Gaussian Broadening: 0.045 Ry, ngauss= 0
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DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
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lambda( 1)= 0.0000 gamma= 0.49 GHz
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lambda( 2)= 0.0000 gamma= 0.50 GHz
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lambda( 3)= 0.0000 gamma= 0.49 GHz
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Gaussian Broadening: 0.050 Ry, ngauss= 0
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DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
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lambda( 1)= 0.0000 gamma= 0.63 GHz
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lambda( 2)= 0.0000 gamma= 0.64 GHz
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lambda( 3)= 0.0000 gamma= 0.62 GHz
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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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Calculation of q = -0.2500000 0.2500000 -0.2500000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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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 121 121 55 869 869 259
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Title:
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Electron-phonon coefficients for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.53 MB
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The potential is recalculated from file :
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./_ph0/aluminum.q_2/aluminum.save/charge-density.dat
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Starting wfc are 4 atomic + 2 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-10, avg # of iterations = 13.6
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total cpu time spent up to now is 1.5 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.1776 ev
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Writing output data file aluminum.save
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Electron-phonon coefficients for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 7.50000 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 alat)
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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/alat)
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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 (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( -0.2500000 0.2500000 -0.2500000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 5.86s CPU 3.10s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 3.2 secs av.it.: 4.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-02
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iter # 2 total cpu time : 3.4 secs av.it.: 4.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E+00
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iter # 3 total cpu time : 3.5 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.887E-07
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iter # 4 total cpu time : 3.6 secs av.it.: 5.2
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thresh= 7.673E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-09
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iter # 5 total cpu time : 3.7 secs av.it.: 5.5
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thresh= 5.171E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-09
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iter # 6 total cpu time : 3.8 secs av.it.: 4.3
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thresh= 5.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.926E-09
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iter # 7 total cpu time : 4.0 secs av.it.: 4.1
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thresh= 9.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.725E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 4.3 secs av.it.: 3.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.728E-08
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iter # 2 total cpu time : 4.6 secs av.it.: 5.9
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thresh= 1.931E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.490E-09
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iter # 3 total cpu time : 4.8 secs av.it.: 5.6
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thresh= 5.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.156E-11
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 8
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List of q in the star:
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1 -0.250000000 0.250000000 -0.250000000
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2 0.250000000 -0.250000000 -0.250000000
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3 0.250000000 -0.250000000 0.250000000
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4 0.250000000 0.250000000 0.250000000
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5 -0.250000000 -0.250000000 -0.250000000
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6 -0.250000000 -0.250000000 0.250000000
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7 -0.250000000 0.250000000 0.250000000
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8 0.250000000 0.250000000 -0.250000000
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Diagonalizing the dynamical matrix
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q = ( -0.250000000 0.250000000 -0.250000000 )
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**************************************************************************
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freq ( 1) = 3.513043 [THz] = 117.182502 [cm-1]
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freq ( 2) = 3.513043 [THz] = 117.182502 [cm-1]
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freq ( 3) = 6.337227 [THz] = 211.387134 [cm-1]
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**************************************************************************
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Mode symmetry, C_3v (3m) point group:
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freq ( 1 - 2) = 117.2 [cm-1] --> E L_3
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freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1
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electron-phonon interaction ...
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Gaussian Broadening: 0.005 Ry, ngauss= 0
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DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
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lambda( 1)= 0.0022 gamma= 0.04 GHz
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lambda( 2)= 0.0023 gamma= 0.04 GHz
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lambda( 3)= 0.0285 gamma= 1.47 GHz
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Gaussian Broadening: 0.010 Ry, ngauss= 0
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DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0202 gamma= 0.45 GHz
|
|
lambda( 2)= 0.0209 gamma= 0.46 GHz
|
|
lambda( 3)= 0.2322 gamma= 16.75 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0248 gamma= 0.62 GHz
|
|
lambda( 2)= 0.0253 gamma= 0.63 GHz
|
|
lambda( 3)= 0.2281 gamma= 18.57 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0284 gamma= 0.75 GHz
|
|
lambda( 2)= 0.0282 gamma= 0.75 GHz
|
|
lambda( 3)= 0.2029 gamma= 17.50 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0326 gamma= 0.89 GHz
|
|
lambda( 2)= 0.0321 gamma= 0.88 GHz
|
|
lambda( 3)= 0.1883 gamma= 16.82 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0371 gamma= 1.05 GHz
|
|
lambda( 2)= 0.0366 gamma= 1.03 GHz
|
|
lambda( 3)= 0.1845 gamma= 16.96 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0416 gamma= 1.20 GHz
|
|
lambda( 2)= 0.0410 gamma= 1.19 GHz
|
|
lambda( 3)= 0.1880 gamma= 17.71 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0459 gamma= 1.36 GHz
|
|
lambda( 2)= 0.0452 gamma= 1.34 GHz
|
|
lambda( 3)= 0.1957 gamma= 18.82 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0498 gamma= 1.50 GHz
|
|
lambda( 2)= 0.0489 gamma= 1.47 GHz
|
|
lambda( 3)= 0.2053 gamma= 20.10 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0532 gamma= 1.62 GHz
|
|
lambda( 2)= 0.0522 gamma= 1.59 GHz
|
|
lambda( 3)= 0.2154 gamma= 21.39 GHz
|
|
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.250000000 0.250000000 -0.250000000
|
|
2 0.250000000 -0.250000000 -0.250000000
|
|
3 0.250000000 -0.250000000 0.250000000
|
|
4 0.250000000 0.250000000 0.250000000
|
|
5 -0.250000000 -0.250000000 -0.250000000
|
|
6 -0.250000000 -0.250000000 0.250000000
|
|
7 -0.250000000 0.250000000 0.250000000
|
|
8 0.250000000 0.250000000 -0.250000000
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_3/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.8
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u L_2' To be done
|
|
|
|
Representation 2 2 modes -E_u L_3' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 12.79s CPU 6.67s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.8 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.724E-04
|
|
|
|
iter # 2 total cpu time : 6.8 secs av.it.: 5.5
|
|
thresh= 1.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.200E-04
|
|
|
|
iter # 3 total cpu time : 6.9 secs av.it.: 4.9
|
|
thresh= 1.789E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.198E-09
|
|
|
|
iter # 4 total cpu time : 7.0 secs av.it.: 5.5
|
|
thresh= 8.484E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.353E-10
|
|
|
|
iter # 5 total cpu time : 7.0 secs av.it.: 5.1
|
|
thresh= 1.831E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.721E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.2 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.097E-08
|
|
|
|
iter # 2 total cpu time : 7.4 secs av.it.: 5.9
|
|
thresh= 2.024E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-09
|
|
|
|
iter # 3 total cpu time : 7.5 secs av.it.: 5.6
|
|
thresh= 6.001E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.024E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 0.500000000 0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.438888 [THz] = 148.065371 [cm-1]
|
|
freq ( 2) = 4.438888 [THz] = 148.065371 [cm-1]
|
|
freq ( 3) = 9.422660 [THz] = 314.306120 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3'
|
|
freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2'
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0000 gamma= 0.00 GHz
|
|
lambda( 2)= 0.0000 gamma= 0.00 GHz
|
|
lambda( 3)= 0.0000 gamma= 0.00 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0279 gamma= 0.99 GHz
|
|
lambda( 2)= 0.0276 gamma= 0.98 GHz
|
|
lambda( 3)= 0.0399 gamma= 6.36 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0644 gamma= 2.57 GHz
|
|
lambda( 2)= 0.0639 gamma= 2.55 GHz
|
|
lambda( 3)= 0.1003 gamma= 18.06 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0757 gamma= 3.20 GHz
|
|
lambda( 2)= 0.0752 gamma= 3.18 GHz
|
|
lambda( 3)= 0.1262 gamma= 24.07 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0811 gamma= 3.56 GHz
|
|
lambda( 2)= 0.0807 gamma= 3.54 GHz
|
|
lambda( 3)= 0.1413 gamma= 27.90 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0846 gamma= 3.81 GHz
|
|
lambda( 2)= 0.0843 gamma= 3.80 GHz
|
|
lambda( 3)= 0.1501 gamma= 30.49 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0869 gamma= 4.01 GHz
|
|
lambda( 2)= 0.0867 gamma= 4.01 GHz
|
|
lambda( 3)= 0.1550 gamma= 32.27 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0887 gamma= 4.18 GHz
|
|
lambda( 2)= 0.0886 gamma= 4.18 GHz
|
|
lambda( 3)= 0.1583 gamma= 33.66 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0901 gamma= 4.33 GHz
|
|
lambda( 2)= 0.0900 gamma= 4.33 GHz
|
|
lambda( 3)= 0.1608 gamma= 34.81 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0910 gamma= 4.43 GHz
|
|
lambda( 2)= 0.0910 gamma= 4.43 GHz
|
|
lambda( 3)= 0.1628 gamma= 35.75 GHz
|
|
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 0.500000000 0.500000000 -0.500000000
|
|
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 55 869 869 259
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_4/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.3
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.5000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 18.73s CPU 9.71s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.8 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.527E-03
|
|
|
|
iter # 2 total cpu time : 9.9 secs av.it.: 4.5
|
|
thresh= 9.761E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.274E-01
|
|
|
|
iter # 3 total cpu time : 10.0 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-08
|
|
|
|
iter # 4 total cpu time : 10.1 secs av.it.: 5.5
|
|
thresh= 2.533E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-09
|
|
|
|
iter # 5 total cpu time : 10.2 secs av.it.: 4.8
|
|
thresh= 5.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-10
|
|
|
|
iter # 6 total cpu time : 10.3 secs av.it.: 4.2
|
|
thresh= 1.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 10.6 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-07
|
|
|
|
iter # 2 total cpu time : 10.8 secs av.it.: 6.0
|
|
thresh= 3.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-09
|
|
|
|
iter # 3 total cpu time : 11.0 secs av.it.: 5.5
|
|
thresh= 5.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-10
|
|
|
|
iter # 4 total cpu time : 11.2 secs av.it.: 5.3
|
|
thresh= 1.412E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.006E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.500000000 0.000000000
|
|
2 0.000000000 -0.500000000 0.000000000
|
|
3 0.500000000 0.000000000 0.000000000
|
|
4 0.000000000 0.000000000 0.500000000
|
|
5 0.000000000 0.000000000 -0.500000000
|
|
6 -0.500000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.500000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.200472 [THz] = 140.112673 [cm-1]
|
|
freq ( 2) = 4.200472 [THz] = 140.112673 [cm-1]
|
|
freq ( 3) = 6.475063 [THz] = 215.984866 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 216.0 [cm-1] --> A_1 G_1 D_1
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0003 gamma= 0.01 GHz
|
|
lambda( 2)= 0.0004 gamma= 0.01 GHz
|
|
lambda( 3)= 0.0021 gamma= 0.11 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0565 gamma= 1.79 GHz
|
|
lambda( 2)= 0.0619 gamma= 1.96 GHz
|
|
lambda( 3)= 0.0611 gamma= 4.60 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0984 gamma= 3.52 GHz
|
|
lambda( 2)= 0.1067 gamma= 3.82 GHz
|
|
lambda( 3)= 0.0897 gamma= 7.62 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.1069 gamma= 4.05 GHz
|
|
lambda( 2)= 0.1151 gamma= 4.36 GHz
|
|
lambda( 3)= 0.1116 gamma= 10.05 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.1111 gamma= 4.36 GHz
|
|
lambda( 2)= 0.1187 gamma= 4.66 GHz
|
|
lambda( 3)= 0.1428 gamma= 13.32 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.1174 gamma= 4.74 GHz
|
|
lambda( 2)= 0.1243 gamma= 5.02 GHz
|
|
lambda( 3)= 0.1730 gamma= 16.60 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.1255 gamma= 5.19 GHz
|
|
lambda( 2)= 0.1315 gamma= 5.44 GHz
|
|
lambda( 3)= 0.1968 gamma= 19.34 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.1339 gamma= 5.66 GHz
|
|
lambda( 2)= 0.1390 gamma= 5.88 GHz
|
|
lambda( 3)= 0.2147 gamma= 21.55 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.1416 gamma= 6.09 GHz
|
|
lambda( 2)= 0.1459 gamma= 6.28 GHz
|
|
lambda( 3)= 0.2282 gamma= 23.33 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.1481 gamma= 6.46 GHz
|
|
lambda( 2)= 0.1516 gamma= 6.61 GHz
|
|
lambda( 3)= 0.2386 gamma= 24.74 GHz
|
|
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.500000000 0.000000000
|
|
2 0.000000000 -0.500000000 0.000000000
|
|
3 0.500000000 0.000000000 0.000000000
|
|
4 0.000000000 0.000000000 0.500000000
|
|
5 0.000000000 0.000000000 -0.500000000
|
|
6 -0.500000000 0.000000000 0.000000000
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.7500000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 869 869 339
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_5/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.4
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.7500000 -0.2500000 0.7500000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 30.89s CPU 15.93s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 16.3 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.844E-04
|
|
|
|
iter # 2 total cpu time : 16.6 secs av.it.: 5.4
|
|
thresh= 1.358E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-04
|
|
|
|
iter # 3 total cpu time : 16.9 secs av.it.: 4.7
|
|
thresh= 1.629E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-07
|
|
|
|
iter # 4 total cpu time : 17.2 secs av.it.: 5.4
|
|
thresh= 5.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.355E-09
|
|
|
|
iter # 5 total cpu time : 17.5 secs av.it.: 5.5
|
|
thresh= 4.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.969E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.0 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.044E-05
|
|
|
|
iter # 2 total cpu time : 18.4 secs av.it.: 5.6
|
|
thresh= 5.517E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.895E-05
|
|
|
|
iter # 3 total cpu time : 18.6 secs av.it.: 4.9
|
|
thresh= 6.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-07
|
|
|
|
iter # 4 total cpu time : 19.0 secs av.it.: 5.5
|
|
thresh= 4.284E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E-09
|
|
|
|
iter # 5 total cpu time : 19.3 secs av.it.: 5.5
|
|
thresh= 5.372E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-10
|
|
|
|
iter # 6 total cpu time : 19.6 secs av.it.: 5.5
|
|
thresh= 1.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.086E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.1 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.546E-07
|
|
|
|
iter # 2 total cpu time : 20.4 secs av.it.: 5.4
|
|
thresh= 7.447E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-08
|
|
|
|
iter # 3 total cpu time : 20.7 secs av.it.: 4.8
|
|
thresh= 1.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-09
|
|
|
|
iter # 4 total cpu time : 21.0 secs av.it.: 4.9
|
|
thresh= 3.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.419E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.750000000 -0.250000000 0.750000000
|
|
2 0.750000000 -0.250000000 -0.750000000
|
|
3 -0.750000000 -0.250000000 -0.750000000
|
|
4 -0.750000000 -0.250000000 0.750000000
|
|
5 -0.750000000 0.250000000 -0.750000000
|
|
6 -0.250000000 0.750000000 -0.750000000
|
|
7 -0.750000000 0.750000000 -0.250000000
|
|
8 0.750000000 0.250000000 0.750000000
|
|
9 -0.750000000 0.250000000 0.750000000
|
|
10 0.750000000 0.250000000 -0.750000000
|
|
11 -0.750000000 0.750000000 0.250000000
|
|
12 -0.250000000 0.750000000 0.750000000
|
|
13 0.250000000 0.750000000 -0.750000000
|
|
14 -0.250000000 -0.750000000 -0.750000000
|
|
15 0.750000000 0.750000000 -0.250000000
|
|
16 0.750000000 -0.750000000 0.250000000
|
|
17 -0.750000000 -0.750000000 -0.250000000
|
|
18 0.250000000 -0.750000000 0.750000000
|
|
19 -0.750000000 -0.750000000 0.250000000
|
|
20 0.250000000 0.750000000 0.750000000
|
|
21 -0.250000000 -0.750000000 0.750000000
|
|
22 0.750000000 0.750000000 0.250000000
|
|
23 0.250000000 -0.750000000 -0.750000000
|
|
24 0.750000000 -0.750000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.392366 [THz] = 179.869960 [cm-1]
|
|
freq ( 2) = 6.718298 [THz] = 224.098301 [cm-1]
|
|
freq ( 3) = 8.795522 [THz] = 293.387033 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 179.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 224.1 [cm-1] --> A'
|
|
freq ( 3 - 3) = 293.4 [cm-1] --> A'
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0085 gamma= 0.32 GHz
|
|
lambda( 2)= 0.0210 gamma= 1.21 GHz
|
|
lambda( 3)= 0.0283 gamma= 2.80 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0619 gamma= 3.23 GHz
|
|
lambda( 2)= 0.1348 gamma= 10.93 GHz
|
|
lambda( 3)= 0.2010 gamma= 27.94 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0789 gamma= 4.65 GHz
|
|
lambda( 2)= 0.1335 gamma= 12.22 GHz
|
|
lambda( 3)= 0.2252 gamma= 35.33 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0855 gamma= 5.34 GHz
|
|
lambda( 2)= 0.1171 gamma= 11.35 GHz
|
|
lambda( 3)= 0.2246 gamma= 37.33 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0864 gamma= 5.59 GHz
|
|
lambda( 2)= 0.1046 gamma= 10.50 GHz
|
|
lambda( 3)= 0.2162 gamma= 37.21 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0867 gamma= 5.77 GHz
|
|
lambda( 2)= 0.0976 gamma= 10.08 GHz
|
|
lambda( 3)= 0.2084 gamma= 36.88 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0876 gamma= 5.97 GHz
|
|
lambda( 2)= 0.0945 gamma= 10.00 GHz
|
|
lambda( 3)= 0.2035 gamma= 36.92 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0889 gamma= 6.19 GHz
|
|
lambda( 2)= 0.0938 gamma= 10.14 GHz
|
|
lambda( 3)= 0.2015 gamma= 37.33 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0904 gamma= 6.41 GHz
|
|
lambda( 2)= 0.0943 gamma= 10.38 GHz
|
|
lambda( 3)= 0.2014 gamma= 37.98 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0918 gamma= 6.60 GHz
|
|
lambda( 2)= 0.0955 gamma= 10.66 GHz
|
|
lambda( 3)= 0.2023 gamma= 38.70 GHz
|
|
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.750000000 -0.250000000 0.750000000
|
|
2 0.750000000 -0.250000000 -0.750000000
|
|
3 -0.750000000 -0.250000000 -0.750000000
|
|
4 -0.750000000 -0.250000000 0.750000000
|
|
5 -0.750000000 0.250000000 -0.750000000
|
|
6 -0.250000000 0.750000000 -0.750000000
|
|
7 -0.750000000 0.750000000 -0.250000000
|
|
8 0.750000000 0.250000000 0.750000000
|
|
9 -0.750000000 0.250000000 0.750000000
|
|
10 0.750000000 0.250000000 -0.750000000
|
|
11 -0.750000000 0.750000000 0.250000000
|
|
12 -0.250000000 0.750000000 0.750000000
|
|
13 0.250000000 0.750000000 -0.750000000
|
|
14 -0.250000000 -0.750000000 -0.750000000
|
|
15 0.750000000 0.750000000 -0.250000000
|
|
16 0.750000000 -0.750000000 0.250000000
|
|
17 -0.750000000 -0.750000000 -0.250000000
|
|
18 0.250000000 -0.750000000 0.750000000
|
|
19 -0.750000000 -0.750000000 0.250000000
|
|
20 0.250000000 0.750000000 0.750000000
|
|
21 -0.250000000 -0.750000000 0.750000000
|
|
22 0.750000000 0.750000000 0.250000000
|
|
23 0.250000000 -0.750000000 -0.750000000
|
|
24 0.750000000 -0.750000000 -0.250000000
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 869 869 307
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_6/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.4
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 46.83s CPU 24.16s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 24.4 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.628E-04
|
|
|
|
iter # 2 total cpu time : 24.5 secs av.it.: 4.9
|
|
thresh= 2.574E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.330E-03
|
|
|
|
iter # 3 total cpu time : 24.7 secs av.it.: 4.1
|
|
thresh= 4.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-08
|
|
|
|
iter # 4 total cpu time : 24.9 secs av.it.: 5.9
|
|
thresh= 2.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-09
|
|
|
|
iter # 5 total cpu time : 25.0 secs av.it.: 5.4
|
|
thresh= 4.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.393E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.3 secs av.it.: 3.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.030E-07
|
|
|
|
iter # 2 total cpu time : 25.5 secs av.it.: 5.2
|
|
thresh= 4.505E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.463E-08
|
|
|
|
iter # 3 total cpu time : 25.7 secs av.it.: 5.0
|
|
thresh= 1.210E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.195E-10
|
|
|
|
iter # 4 total cpu time : 25.8 secs av.it.: 5.1
|
|
thresh= 1.482E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 26.2 secs av.it.: 3.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.702E-06
|
|
|
|
iter # 2 total cpu time : 26.3 secs av.it.: 5.4
|
|
thresh= 2.388E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.765E-07
|
|
|
|
iter # 3 total cpu time : 26.5 secs av.it.: 5.3
|
|
thresh= 6.136E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-09
|
|
|
|
iter # 4 total cpu time : 26.7 secs av.it.: 5.2
|
|
thresh= 5.494E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.990E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 0.000000000 0.500000000
|
|
3 -0.500000000 0.000000000 -0.500000000
|
|
4 0.500000000 0.000000000 -0.500000000
|
|
5 0.000000000 0.500000000 -0.500000000
|
|
6 -0.500000000 0.500000000 0.000000000
|
|
7 0.000000000 0.500000000 0.500000000
|
|
8 0.000000000 -0.500000000 -0.500000000
|
|
9 0.500000000 0.500000000 0.000000000
|
|
10 0.500000000 -0.500000000 0.000000000
|
|
11 -0.500000000 -0.500000000 0.000000000
|
|
12 0.000000000 -0.500000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.864115 [THz] = 162.249424 [cm-1]
|
|
freq ( 2) = 6.528765 [THz] = 217.776144 [cm-1]
|
|
freq ( 3) = 8.467440 [THz] = 282.443402 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0231 gamma= 0.70 GHz
|
|
lambda( 2)= 0.0561 gamma= 3.06 GHz
|
|
lambda( 3)= 1.3275 gamma= 121.72 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0651 gamma= 2.77 GHz
|
|
lambda( 2)= 0.0805 gamma= 6.17 GHz
|
|
lambda( 3)= 0.8798 gamma= 113.35 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0534 gamma= 2.56 GHz
|
|
lambda( 2)= 0.1119 gamma= 9.67 GHz
|
|
lambda( 3)= 0.5477 gamma= 79.62 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0426 gamma= 2.17 GHz
|
|
lambda( 2)= 0.1258 gamma= 11.52 GHz
|
|
lambda( 3)= 0.3882 gamma= 59.80 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0364 gamma= 1.92 GHz
|
|
lambda( 2)= 0.1254 gamma= 11.90 GHz
|
|
lambda( 3)= 0.3071 gamma= 48.99 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0336 gamma= 1.82 GHz
|
|
lambda( 2)= 0.1248 gamma= 12.17 GHz
|
|
lambda( 3)= 0.2649 gamma= 43.46 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0326 gamma= 1.81 GHz
|
|
lambda( 2)= 0.1264 gamma= 12.63 GHz
|
|
lambda( 3)= 0.2426 gamma= 40.79 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0325 gamma= 1.84 GHz
|
|
lambda( 2)= 0.1291 gamma= 13.18 GHz
|
|
lambda( 3)= 0.2302 gamma= 39.52 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0328 gamma= 1.89 GHz
|
|
lambda( 2)= 0.1319 gamma= 13.71 GHz
|
|
lambda( 3)= 0.2224 gamma= 38.88 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0332 gamma= 1.94 GHz
|
|
lambda( 2)= 0.1343 gamma= 14.15 GHz
|
|
lambda( 3)= 0.2170 gamma= 38.47 GHz
|
|
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 0.000000000 0.500000000
|
|
3 -0.500000000 0.000000000 -0.500000000
|
|
4 0.500000000 0.000000000 -0.500000000
|
|
5 0.000000000 0.500000000 -0.500000000
|
|
6 -0.500000000 0.500000000 0.000000000
|
|
7 0.000000000 0.500000000 0.500000000
|
|
8 0.000000000 -0.500000000 -0.500000000
|
|
9 0.500000000 0.500000000 0.000000000
|
|
10 0.500000000 -0.500000000 0.000000000
|
|
11 -0.500000000 -0.500000000 0.000000000
|
|
12 0.000000000 -0.500000000 0.500000000
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_7/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.2
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u X_4' M_4' To be done
|
|
|
|
Representation 2 2 modes -E_u X_5' M_5' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 55.11s CPU 28.42s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 28.5 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.930E-05
|
|
|
|
iter # 2 total cpu time : 28.6 secs av.it.: 5.1
|
|
thresh= 8.325E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-05
|
|
|
|
iter # 3 total cpu time : 28.6 secs av.it.: 4.9
|
|
thresh= 5.166E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.188E-09
|
|
|
|
iter # 4 total cpu time : 28.7 secs av.it.: 5.0
|
|
thresh= 7.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 28.9 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.161E-07
|
|
|
|
iter # 2 total cpu time : 29.0 secs av.it.: 5.8
|
|
thresh= 5.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.468E-09
|
|
|
|
iter # 3 total cpu time : 29.1 secs av.it.: 5.5
|
|
thresh= 6.684E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.210E-10
|
|
|
|
iter # 4 total cpu time : 29.3 secs av.it.: 5.3
|
|
thresh= 2.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 -1.000000000 0.000000000 0.000000000
|
|
3 0.000000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.062725 [THz] = 202.230748 [cm-1]
|
|
freq ( 2) = 6.062725 [THz] = 202.230748 [cm-1]
|
|
freq ( 3) = 9.881161 [THz] = 329.600047 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5'
|
|
freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4'
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0244 gamma= 1.15 GHz
|
|
lambda( 2)= 0.0244 gamma= 1.15 GHz
|
|
lambda( 3)= 0.0002 gamma= 0.02 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.1851 gamma= 12.22 GHz
|
|
lambda( 2)= 0.1831 gamma= 12.09 GHz
|
|
lambda( 3)= 0.0906 gamma= 15.89 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.1789 gamma= 13.33 GHz
|
|
lambda( 2)= 0.1669 gamma= 12.44 GHz
|
|
lambda( 3)= 0.1862 gamma= 36.87 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.1616 gamma= 12.76 GHz
|
|
lambda( 2)= 0.1426 gamma= 11.26 GHz
|
|
lambda( 3)= 0.2007 gamma= 42.10 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.1504 gamma= 12.30 GHz
|
|
lambda( 2)= 0.1290 gamma= 10.55 GHz
|
|
lambda( 3)= 0.1846 gamma= 40.10 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.1419 gamma= 11.93 GHz
|
|
lambda( 2)= 0.1206 gamma= 10.15 GHz
|
|
lambda( 3)= 0.1656 gamma= 36.98 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.1349 gamma= 11.62 GHz
|
|
lambda( 2)= 0.1147 gamma= 9.88 GHz
|
|
lambda( 3)= 0.1526 gamma= 34.92 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.1295 gamma= 11.40 GHz
|
|
lambda( 2)= 0.1103 gamma= 9.71 GHz
|
|
lambda( 3)= 0.1458 gamma= 34.09 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.1255 gamma= 11.24 GHz
|
|
lambda( 2)= 0.1071 gamma= 9.60 GHz
|
|
lambda( 3)= 0.1431 gamma= 34.05 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.1227 gamma= 11.15 GHz
|
|
lambda( 2)= 0.1051 gamma= 9.55 GHz
|
|
lambda( 3)= 0.1424 gamma= 34.39 GHz
|
|
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 -1.000000000 0.000000000 0.000000000
|
|
3 0.000000000 0.000000000 -1.000000000
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
Title:
|
|
Electron-phonon coefficients for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.53 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_8/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.3
|
|
|
|
total cpu time spent up to now is 11.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Electron-phonon coefficients for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.5000000 -1.0000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -B_2 X_3 W_2 To be done
|
|
|
|
Representation 2 2 modes -E X_5 W_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 1m 0.73s CPU 0m31.30s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 31.4 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.515E-06
|
|
|
|
iter # 2 total cpu time : 31.5 secs av.it.: 5.5
|
|
thresh= 3.085E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-06
|
|
|
|
iter # 3 total cpu time : 31.6 secs av.it.: 5.3
|
|
thresh= 1.211E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09
|
|
|
|
iter # 4 total cpu time : 31.7 secs av.it.: 5.3
|
|
thresh= 6.239E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.889E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 32.0 secs av.it.: 3.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.498E-06
|
|
|
|
iter # 2 total cpu time : 32.2 secs av.it.: 5.7
|
|
thresh= 2.345E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-06
|
|
|
|
iter # 3 total cpu time : 32.4 secs av.it.: 5.5
|
|
thresh= 1.080E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-09
|
|
|
|
iter # 4 total cpu time : 32.6 secs av.it.: 5.5
|
|
thresh= 3.251E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.587E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 -0.500000000 -1.000000000 0.000000000
|
|
2 0.000000000 1.000000000 0.500000000
|
|
3 0.000000000 -1.000000000 -0.500000000
|
|
4 0.500000000 1.000000000 0.000000000
|
|
5 -1.000000000 -0.500000000 0.000000000
|
|
6 0.000000000 -0.500000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.500000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.453902 [THz] = 215.278993 [cm-1]
|
|
freq ( 2) = 7.608407 [THz] = 253.789141 [cm-1]
|
|
freq ( 3) = 7.608407 [THz] = 253.789141 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2
|
|
freq ( 2 - 3) = 253.8 [cm-1] --> E X_5 W_3
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0002 gamma= 0.01 GHz
|
|
lambda( 2)= 0.0004 gamma= 0.03 GHz
|
|
lambda( 3)= 0.0004 gamma= 0.03 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0336 gamma= 2.51 GHz
|
|
lambda( 2)= 0.0634 gamma= 6.60 GHz
|
|
lambda( 3)= 0.0634 gamma= 6.60 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0693 gamma= 5.85 GHz
|
|
lambda( 2)= 0.1079 gamma= 12.66 GHz
|
|
lambda( 3)= 0.1080 gamma= 12.68 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0748 gamma= 6.69 GHz
|
|
lambda( 2)= 0.1141 gamma= 14.19 GHz
|
|
lambda( 3)= 0.1147 gamma= 14.27 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0727 gamma= 6.73 GHz
|
|
lambda( 2)= 0.1154 gamma= 14.86 GHz
|
|
lambda( 3)= 0.1166 gamma= 15.01 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0706 gamma= 6.73 GHz
|
|
lambda( 2)= 0.1195 gamma= 15.83 GHz
|
|
lambda( 3)= 0.1210 gamma= 16.02 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0700 gamma= 6.84 GHz
|
|
lambda( 2)= 0.1267 gamma= 17.20 GHz
|
|
lambda( 3)= 0.1282 gamma= 17.40 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0710 gamma= 7.09 GHz
|
|
lambda( 2)= 0.1359 gamma= 18.84 GHz
|
|
lambda( 3)= 0.1374 gamma= 19.04 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0731 gamma= 7.42 GHz
|
|
lambda( 2)= 0.1455 gamma= 20.53 GHz
|
|
lambda( 3)= 0.1469 gamma= 20.73 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0756 gamma= 7.78 GHz
|
|
lambda( 2)= 0.1542 gamma= 22.07 GHz
|
|
lambda( 3)= 0.1556 gamma= 22.28 GHz
|
|
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 -0.500000000 -1.000000000 0.000000000
|
|
2 0.000000000 1.000000000 0.500000000
|
|
3 0.000000000 -1.000000000 -0.500000000
|
|
4 0.500000000 1.000000000 0.000000000
|
|
5 -1.000000000 -0.500000000 0.000000000
|
|
6 0.000000000 -0.500000000 -1.000000000
|
|
|
|
init_run : 0.12s CPU 0.06s WALL ( 7 calls)
|
|
electrons : 20.58s CPU 10.52s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
potinit : 0.01s CPU 0.00s WALL ( 7 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 20.55s CPU 10.51s WALL ( 7 calls)
|
|
v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.55s CPU 0.32s WALL ( 18540 calls)
|
|
cegterg : 18.84s CPU 9.62s WALL ( 1845 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 29.62s CPU 15.25s WALL ( 96059 calls)
|
|
g_psi : 0.15s CPU 0.09s WALL ( 23735 calls)
|
|
cdiaghg : 3.64s CPU 1.96s WALL ( 25501 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 29.32s CPU 15.12s WALL ( 96059 calls)
|
|
h_psi:calbec : 0.44s CPU 0.27s WALL ( 96059 calls)
|
|
vloc_psi : 28.18s CPU 14.48s WALL ( 96059 calls)
|
|
add_vuspsi : 0.34s CPU 0.20s WALL ( 96059 calls)
|
|
|
|
General routines
|
|
calbec : 0.59s CPU 0.32s WALL ( 184865 calls)
|
|
fft : 0.02s CPU 0.01s WALL ( 355 calls)
|
|
ffts : 0.21s CPU 0.11s WALL ( 2839 calls)
|
|
fftw : 33.48s CPU 17.27s WALL ( 604860 calls)
|
|
davcio : 0.53s CPU 0.24s WALL ( 69502 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.40s CPU 1.29s WALL ( 608054 calls)
|
|
|
|
PHONON : 1m 5.04s CPU 0m33.49s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.02s WALL ( 8 calls)
|
|
phq_init : 0.22s CPU 0.12s WALL ( 8 calls)
|
|
|
|
phq_init : 0.22s CPU 0.12s WALL ( 8 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
init_us_1 : 0.04s CPU 0.02s WALL ( 8 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.12s CPU 0.06s WALL ( 8 calls)
|
|
phqscf : 28.63s CPU 14.92s WALL ( 8 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
phqscf : 28.63s CPU 14.92s WALL ( 8 calls)
|
|
solve_linter : 28.40s CPU 14.80s WALL ( 17 calls)
|
|
drhodv : 0.19s CPU 0.10s WALL ( 17 calls)
|
|
|
|
dynmat0 : 0.12s CPU 0.06s WALL ( 8 calls)
|
|
dynmat_us : 0.11s CPU 0.06s WALL ( 8 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
dynmat_us : 0.11s CPU 0.06s WALL ( 8 calls)
|
|
|
|
phqscf : 28.63s CPU 14.92s WALL ( 8 calls)
|
|
solve_linter : 28.40s CPU 14.80s WALL ( 17 calls)
|
|
|
|
solve_linter : 28.40s CPU 14.80s WALL ( 17 calls)
|
|
dvqpsi_us : 2.38s CPU 1.23s WALL ( 2736 calls)
|
|
ortho : 0.21s CPU 0.09s WALL ( 12140 calls)
|
|
cgsolve : 16.16s CPU 8.46s WALL ( 12140 calls)
|
|
incdrhoscf : 2.90s CPU 1.53s WALL ( 12140 calls)
|
|
vpsifft : 2.18s CPU 1.14s WALL ( 9404 calls)
|
|
dv_of_drho : 0.02s CPU 0.01s WALL ( 99 calls)
|
|
mix_pot : 0.02s CPU 0.01s WALL ( 75 calls)
|
|
ef_shift : 0.01s CPU 0.00s WALL ( 4 calls)
|
|
localdos : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
psymdvscf : 0.21s CPU 0.11s WALL ( 75 calls)
|
|
|
|
dvqpsi_us : 2.38s CPU 1.23s WALL ( 2736 calls)
|
|
dvqpsi_us_on : 0.07s CPU 0.04s WALL ( 2736 calls)
|
|
|
|
cgsolve : 16.16s CPU 8.46s WALL ( 12140 calls)
|
|
ch_psi : 15.88s CPU 8.31s WALL ( 68713 calls)
|
|
|
|
ch_psi : 15.88s CPU 8.31s WALL ( 68713 calls)
|
|
h_psi : 29.62s CPU 15.25s WALL ( 96059 calls)
|
|
last : 0.75s CPU 0.37s WALL ( 68713 calls)
|
|
|
|
h_psi : 29.62s CPU 15.25s WALL ( 96059 calls)
|
|
add_vuspsi : 0.34s CPU 0.20s WALL ( 96059 calls)
|
|
|
|
incdrhoscf : 2.90s CPU 1.53s WALL ( 12140 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.59s CPU 0.32s WALL ( 184865 calls)
|
|
fft : 0.02s CPU 0.01s WALL ( 355 calls)
|
|
ffts : 0.21s CPU 0.11s WALL ( 2839 calls)
|
|
fftw : 33.48s CPU 17.27s WALL ( 604860 calls)
|
|
davcio : 0.53s CPU 0.24s WALL ( 69502 calls)
|
|
write_rec : 0.15s CPU 0.07s WALL ( 92 calls)
|
|
|
|
|
|
PHONON : 1m 5.04s CPU 0m33.49s WALL
|
|
|
|
|
|
This run was terminated on: 10:50:50 25Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|