mirror of https://gitlab.com/QEF/q-e.git
2221 lines
85 KiB
Plaintext
2221 lines
85 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15: 0: 1
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/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 = SLA PZ NOGX NOGC ( 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 21 434 434 90
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Max 61 61 22 435 435 91
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Sum 121 121 43 869 869 181
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7 / 8 q-points for this run, from 2 to 8:
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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 = -0.2500000 0.2500000 -0.2500000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_2/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_2/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 = SLA PZ NOGX NOGC ( 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 27 434 434 129
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Max 61 61 28 435 435 130
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Sum 121 121 55 869 869 259
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Restart in Phonon calculation
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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 = SLA PZ NOGX NOGC ( 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 ( 435 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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/home/pietro/espresso-svn/pseudo/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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PHONON : 0.54s CPU 0.56s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 5 total cpu time : 0.6 secs av.it.: 5.5
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thresh= 4.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09
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iter # 6 total cpu time : 0.7 secs av.it.: 4.0
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thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.216E-09
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iter # 7 total cpu time : 0.7 secs av.it.: 4.1
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thresh= 7.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.986E-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 : 0.9 secs av.it.: 3.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08
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iter # 2 total cpu time : 1.1 secs av.it.: 6.0
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thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09
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iter # 3 total cpu time : 1.2 secs av.it.: 5.7
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thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-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) = 3.512797 [THz] = 117.174310 [cm-1]
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freq ( 2) = 3.512797 [THz] = 117.174310 [cm-1]
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freq ( 3) = 6.337296 [THz] = 211.389428 [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)= 0.0023 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
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lambda( 1)= 0.0207 gamma= 0.46 GHz
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lambda( 2)= 0.0204 gamma= 0.45 GHz
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lambda( 3)= 0.2321 gamma= 16.75 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)= 0.0252 gamma= 0.63 GHz
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lambda( 2)= 0.0250 gamma= 0.62 GHz
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lambda( 3)= 0.2281 gamma= 18.57 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)= 0.0283 gamma= 0.75 GHz
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lambda( 2)= 0.0283 gamma= 0.75 GHz
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lambda( 3)= 0.2028 gamma= 17.49 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)= 0.0322 gamma= 0.88 GHz
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lambda( 2)= 0.0324 gamma= 0.89 GHz
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lambda( 3)= 0.1880 gamma= 16.80 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)= 0.0367 gamma= 1.04 GHz
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lambda( 2)= 0.0368 gamma= 1.04 GHz
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lambda( 3)= 0.1840 gamma= 16.91 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)= 0.0411 gamma= 1.19 GHz
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lambda( 2)= 0.0412 gamma= 1.19 GHz
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lambda( 3)= 0.1870 gamma= 17.61 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)= 0.0452 gamma= 1.34 GHz
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lambda( 2)= 0.0454 gamma= 1.34 GHz
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lambda( 3)= 0.1942 gamma= 18.68 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)= 0.0490 gamma= 1.47 GHz
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lambda( 2)= 0.0492 gamma= 1.48 GHz
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lambda( 3)= 0.2034 gamma= 19.92 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)= 0.0522 gamma= 1.59 GHz
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lambda( 2)= 0.0525 gamma= 1.60 GHz
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lambda( 3)= 0.2131 gamma= 21.17 GHz
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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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Calculation of q = 0.5000000 -0.5000000 0.5000000
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 30 434 434 165
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Max 61 61 31 435 435 166
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Sum 121 121 61 869 869 331
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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 = SLA PZ NOGX NOGC ( 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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/home/pietro/espresso-svn/pseudo/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= 130 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 > 0.22MB
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Estimated total allocated dynamical RAM > 0.43MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_3/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 = 13.7
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total cpu time spent up to now is 3.0 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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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 = SLA PZ NOGX NOGC ( 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 = ( 0.5000000 -0.5000000 0.5000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/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, D_3d (-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_2u L_2' To be done
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Representation 2 2 modes -E_u L_3' To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 3.14s CPU 3.28s 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 : 3.3 secs av.it.: 4.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04
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iter # 2 total cpu time : 3.4 secs av.it.: 5.5
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thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-04
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iter # 3 total cpu time : 3.4 secs av.it.: 5.0
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thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.327E-09
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iter # 4 total cpu time : 3.4 secs av.it.: 5.5
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thresh= 7.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-10
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iter # 5 total cpu time : 3.5 secs av.it.: 5.1
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thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.688E-14
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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 : 3.6 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.600E-08
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iter # 2 total cpu time : 3.7 secs av.it.: 5.8
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thresh= 1.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09
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iter # 3 total cpu time : 3.7 secs av.it.: 5.5
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thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-11
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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) = 4.438881 [THz] = 148.065127 [cm-1]
|
|
freq ( 2) = 4.438881 [THz] = 148.065127 [cm-1]
|
|
freq ( 3) = 9.422563 [THz] = 314.302862 [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)= 0.0285 gamma= 1.01 GHz
|
|
lambda( 2)= 0.0269 gamma= 0.95 GHz
|
|
lambda( 3)= 0.0402 gamma= 6.41 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0658 gamma= 2.63 GHz
|
|
lambda( 2)= 0.0625 gamma= 2.50 GHz
|
|
lambda( 3)= 0.1010 gamma= 18.18 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0771 gamma= 3.26 GHz
|
|
lambda( 2)= 0.0736 gamma= 3.12 GHz
|
|
lambda( 3)= 0.1271 gamma= 24.24 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0823 gamma= 3.61 GHz
|
|
lambda( 2)= 0.0793 gamma= 3.48 GHz
|
|
lambda( 3)= 0.1424 gamma= 28.13 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0855 gamma= 3.85 GHz
|
|
lambda( 2)= 0.0831 gamma= 3.75 GHz
|
|
lambda( 3)= 0.1514 gamma= 30.76 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0875 gamma= 4.04 GHz
|
|
lambda( 2)= 0.0857 gamma= 3.96 GHz
|
|
lambda( 3)= 0.1565 gamma= 32.58 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0891 gamma= 4.21 GHz
|
|
lambda( 2)= 0.0877 gamma= 4.14 GHz
|
|
lambda( 3)= 0.1599 gamma= 34.00 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= 4.34 GHz
|
|
lambda( 2)= 0.0893 gamma= 4.29 GHz
|
|
lambda( 3)= 0.1625 gamma= 35.18 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0912 gamma= 4.44 GHz
|
|
lambda( 2)= 0.0904 gamma= 4.40 GHz
|
|
lambda( 3)= 0.1646 gamma= 36.14 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
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 60 60 27 434 434 129
|
|
Max 61 61 28 435 435 130
|
|
Sum 121 121 55 869 869 259
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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:
|
|
/home/pietro/espresso-svn/pseudo/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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_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 3.9 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
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/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 : 5.40s CPU 5.63s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.7 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
|
|
|
|
iter # 2 total cpu time : 5.7 secs av.it.: 4.5
|
|
thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
|
|
|
|
iter # 3 total cpu time : 5.8 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.934E-08
|
|
|
|
iter # 4 total cpu time : 5.9 secs av.it.: 5.5
|
|
thresh= 2.436E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.197E-09
|
|
|
|
iter # 5 total cpu time : 5.9 secs av.it.: 5.0
|
|
thresh= 4.687E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-10
|
|
|
|
iter # 6 total cpu time : 6.0 secs av.it.: 4.3
|
|
thresh= 1.297E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.723E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.1 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.930E-08
|
|
|
|
iter # 2 total cpu time : 6.2 secs av.it.: 6.1
|
|
thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09
|
|
|
|
iter # 3 total cpu time : 6.3 secs av.it.: 5.6
|
|
thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
|
|
|
|
iter # 4 total cpu time : 6.4 secs av.it.: 5.4
|
|
thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-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) = 4.200462 [THz] = 140.112333 [cm-1]
|
|
freq ( 2) = 4.200462 [THz] = 140.112333 [cm-1]
|
|
freq ( 3) = 6.478925 [THz] = 216.113667 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 216.1 [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)= 0.0556 gamma= 1.76 GHz
|
|
lambda( 2)= 0.0619 gamma= 1.96 GHz
|
|
lambda( 3)= 0.0627 gamma= 4.73 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0971 gamma= 3.47 GHz
|
|
lambda( 2)= 0.1067 gamma= 3.82 GHz
|
|
lambda( 3)= 0.0921 gamma= 7.84 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.1055 gamma= 4.00 GHz
|
|
lambda( 2)= 0.1151 gamma= 4.36 GHz
|
|
lambda( 3)= 0.1139 gamma= 10.28 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.1095 gamma= 4.30 GHz
|
|
lambda( 2)= 0.1186 gamma= 4.65 GHz
|
|
lambda( 3)= 0.1454 gamma= 13.58 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.1157 gamma= 4.67 GHz
|
|
lambda( 2)= 0.1240 gamma= 5.00 GHz
|
|
lambda( 3)= 0.1762 gamma= 16.92 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.1236 gamma= 5.11 GHz
|
|
lambda( 2)= 0.1309 gamma= 5.41 GHz
|
|
lambda( 3)= 0.2007 gamma= 19.75 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.1318 gamma= 5.57 GHz
|
|
lambda( 2)= 0.1381 gamma= 5.84 GHz
|
|
lambda( 3)= 0.2194 gamma= 22.06 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.1393 gamma= 5.99 GHz
|
|
lambda( 2)= 0.1447 gamma= 6.22 GHz
|
|
lambda( 3)= 0.2337 gamma= 23.92 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.1455 gamma= 6.35 GHz
|
|
lambda( 2)= 0.1502 gamma= 6.55 GHz
|
|
lambda( 3)= 0.2447 gamma= 25.40 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
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 60 60 30 434 434 168
|
|
Max 61 61 31 435 435 171
|
|
Sum 121 121 61 869 869 339
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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:
|
|
/home/pietro/espresso-svn/pseudo/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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_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 = 13.6
|
|
|
|
total cpu time spent up to now is 6.2 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
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/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 : 9.65s CPU 10.15s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 10.3 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04
|
|
|
|
iter # 2 total cpu time : 10.5 secs av.it.: 5.4
|
|
thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04
|
|
|
|
iter # 3 total cpu time : 10.6 secs av.it.: 4.7
|
|
thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07
|
|
|
|
iter # 4 total cpu time : 10.8 secs av.it.: 5.7
|
|
thresh= 3.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09
|
|
|
|
iter # 5 total cpu time : 10.9 secs av.it.: 5.6
|
|
thresh= 5.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-10
|
|
|
|
iter # 6 total cpu time : 11.1 secs av.it.: 5.6
|
|
thresh= 1.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.4 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.261E-05
|
|
|
|
iter # 2 total cpu time : 11.6 secs av.it.: 5.7
|
|
thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-05
|
|
|
|
iter # 3 total cpu time : 11.7 secs av.it.: 5.0
|
|
thresh= 5.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-07
|
|
|
|
iter # 4 total cpu time : 11.9 secs av.it.: 5.4
|
|
thresh= 6.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.986E-09
|
|
|
|
iter # 5 total cpu time : 12.1 secs av.it.: 5.6
|
|
thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.535E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.4 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-07
|
|
|
|
iter # 2 total cpu time : 12.6 secs av.it.: 5.4
|
|
thresh= 6.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08
|
|
|
|
iter # 3 total cpu time : 12.7 secs av.it.: 4.8
|
|
thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.338E-10
|
|
|
|
iter # 4 total cpu time : 12.9 secs av.it.: 4.9
|
|
thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.370E-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) = 5.392356 [THz] = 179.869641 [cm-1]
|
|
freq ( 2) = 6.727219 [THz] = 224.395858 [cm-1]
|
|
freq ( 3) = 8.791303 [THz] = 293.246314 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 179.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 224.4 [cm-1] --> A'
|
|
freq ( 3 - 3) = 293.2 [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= 1.22 GHz
|
|
lambda( 3)= 0.0282 gamma= 2.79 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)= 0.1351 gamma= 10.99 GHz
|
|
lambda( 3)= 0.2006 gamma= 27.86 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)= 0.1337 gamma= 12.26 GHz
|
|
lambda( 3)= 0.2249 gamma= 35.25 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)= 0.1169 gamma= 11.37 GHz
|
|
lambda( 3)= 0.2246 gamma= 37.29 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)= 0.1042 gamma= 10.49 GHz
|
|
lambda( 3)= 0.2165 gamma= 37.22 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)= 0.0970 gamma= 10.04 GHz
|
|
lambda( 3)= 0.2089 gamma= 36.94 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0875 gamma= 5.97 GHz
|
|
lambda( 2)= 0.0938 gamma= 9.95 GHz
|
|
lambda( 3)= 0.2042 gamma= 37.01 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0888 gamma= 6.19 GHz
|
|
lambda( 2)= 0.0930 gamma= 10.08 GHz
|
|
lambda( 3)= 0.2023 gamma= 37.45 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0903 gamma= 6.40 GHz
|
|
lambda( 2)= 0.0935 gamma= 10.31 GHz
|
|
lambda( 3)= 0.2023 gamma= 38.12 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0916 gamma= 6.59 GHz
|
|
lambda( 2)= 0.0946 gamma= 10.58 GHz
|
|
lambda( 3)= 0.2033 gamma= 38.86 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
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 60 60 30 434 434 153
|
|
Max 61 61 31 435 435 154
|
|
Sum 121 121 61 869 869 307
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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:
|
|
/home/pietro/espresso-svn/pseudo/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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_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 = 13.6
|
|
|
|
total cpu time spent up to now is 7.9 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
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/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 : 14.48s CPU 15.47s 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 : 15.6 secs av.it.: 4.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04
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iter # 2 total cpu time : 15.7 secs av.it.: 4.9
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thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03
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iter # 3 total cpu time : 15.7 secs av.it.: 4.1
|
|
thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E-08
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iter # 4 total cpu time : 15.8 secs av.it.: 5.9
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thresh= 2.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-09
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iter # 5 total cpu time : 15.9 secs av.it.: 5.4
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thresh= 3.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.517E-11
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 16.1 secs av.it.: 3.2
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|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07
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iter # 2 total cpu time : 16.2 secs av.it.: 5.2
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thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08
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iter # 3 total cpu time : 16.3 secs av.it.: 5.0
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thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10
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iter # 4 total cpu time : 16.4 secs av.it.: 5.2
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thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 16.5 secs av.it.: 3.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06
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iter # 2 total cpu time : 16.6 secs av.it.: 5.4
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thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-07
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iter # 3 total cpu time : 16.7 secs av.it.: 5.4
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thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09
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iter # 4 total cpu time : 16.8 secs av.it.: 5.2
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thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-12
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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 = 12
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List of q in the star:
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1 0.500000000 0.000000000 0.500000000
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2 -0.500000000 0.000000000 0.500000000
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3 -0.500000000 0.000000000 -0.500000000
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4 0.500000000 0.000000000 -0.500000000
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5 0.000000000 0.500000000 -0.500000000
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6 -0.500000000 0.500000000 0.000000000
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7 0.000000000 0.500000000 0.500000000
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8 0.000000000 -0.500000000 -0.500000000
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9 0.500000000 0.500000000 0.000000000
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10 0.500000000 -0.500000000 0.000000000
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11 -0.500000000 -0.500000000 0.000000000
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12 0.000000000 -0.500000000 0.500000000
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Diagonalizing the dynamical matrix
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q = ( 0.500000000 0.000000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 4.864099 [THz] = 162.248887 [cm-1]
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freq ( 2) = 6.528754 [THz] = 217.775799 [cm-1]
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freq ( 3) = 8.467321 [THz] = 282.439414 [cm-1]
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**************************************************************************
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Mode symmetry, C_2v (mm2) point group:
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freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3
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freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4
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freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1
|
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electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
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DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0231 gamma= 0.70 GHz
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lambda( 2)= 0.0561 gamma= 3.06 GHz
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lambda( 3)= 1.3275 gamma= 121.72 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)= 0.0651 gamma= 2.77 GHz
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|
lambda( 2)= 0.0805 gamma= 6.17 GHz
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|
lambda( 3)= 0.8798 gamma= 113.35 GHz
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|
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)= 0.1117 gamma= 9.65 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)= 0.0428 gamma= 2.18 GHz
|
|
lambda( 2)= 0.1252 gamma= 11.46 GHz
|
|
lambda( 3)= 0.3882 gamma= 59.80 GHz
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|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0367 gamma= 1.93 GHz
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lambda( 2)= 0.1244 gamma= 11.80 GHz
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|
lambda( 3)= 0.3071 gamma= 48.99 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)= 0.0339 gamma= 1.84 GHz
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lambda( 2)= 0.1234 gamma= 12.04 GHz
|
|
lambda( 3)= 0.2649 gamma= 43.46 GHz
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|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
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|
lambda( 1)= 0.0331 gamma= 1.84 GHz
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lambda( 2)= 0.1245 gamma= 12.44 GHz
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|
lambda( 3)= 0.2427 gamma= 40.79 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)= 0.0331 gamma= 1.88 GHz
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lambda( 2)= 0.1265 gamma= 12.92 GHz
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lambda( 3)= 0.2302 gamma= 39.53 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)= 0.0335 gamma= 1.93 GHz
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lambda( 2)= 0.1287 gamma= 13.37 GHz
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|
lambda( 3)= 0.2225 gamma= 38.88 GHz
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Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
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lambda( 1)= 0.0341 gamma= 1.99 GHz
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lambda( 2)= 0.1304 gamma= 13.74 GHz
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lambda( 3)= 0.2170 gamma= 38.47 GHz
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Number of q in the star = 12
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|
List of q in the star:
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1 0.500000000 0.000000000 0.500000000
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2 -0.500000000 0.000000000 0.500000000
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3 -0.500000000 0.000000000 -0.500000000
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4 0.500000000 0.000000000 -0.500000000
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5 0.000000000 0.500000000 -0.500000000
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6 -0.500000000 0.500000000 0.000000000
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7 0.000000000 0.500000000 0.500000000
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8 0.000000000 -0.500000000 -0.500000000
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9 0.500000000 0.500000000 0.000000000
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10 0.500000000 -0.500000000 0.000000000
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11 -0.500000000 -0.500000000 0.000000000
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12 0.000000000 -0.500000000 0.500000000
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Calculation of q = 0.0000000 -1.0000000 0.0000000
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 30 434 434 165
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Max 61 61 31 435 435 166
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Sum 121 121 61 869 869 331
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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 = SLA PZ NOGX NOGC ( 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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/home/pietro/espresso-svn/pseudo/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= 118 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 > 0.22MB
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Estimated total allocated dynamical RAM > 0.43MB
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|
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The potential is recalculated from file :
|
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/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_7/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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|
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ethr = 3.33E-10, avg # of iterations = 13.4
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total cpu time spent up to now is 8.6 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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|
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the Fermi energy is 8.1776 ev
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|
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Writing output data file aluminum.save
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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
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
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number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 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 -1.0000000 0.0000000 )
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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
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|
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number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
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|
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PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/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:
|
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l(1) = 0
|
|
l(2) = 1
|
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|
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Mode symmetry, D_4h(4/mmm) point group:
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Atomic displacements:
|
|
There are 2 irreducible representations
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|
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Representation 1 1 modes -A_2u X_4' M_4' To be done
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|
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Representation 2 2 modes -E_u X_5' M_5' To be done
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|
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Alpha used in Ewald sum = 0.7000
|
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PHONON : 17.22s CPU 18.40s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
|
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|
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iter # 1 total cpu time : 18.4 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
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iter # 2 total cpu time : 18.5 secs av.it.: 5.1
|
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thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
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iter # 3 total cpu time : 18.5 secs av.it.: 4.9
|
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thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.558E-09
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iter # 4 total cpu time : 18.5 secs av.it.: 5.1
|
|
thresh= 6.751E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-11
|
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End of self-consistent calculation
|
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|
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Convergence has been achieved
|
|
|
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|
|
Representation # 2 modes # 2 3
|
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|
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Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.6 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07
|
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|
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iter # 2 total cpu time : 18.7 secs av.it.: 5.9
|
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thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.927E-09
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|
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iter # 3 total cpu time : 18.8 secs av.it.: 5.5
|
|
thresh= 6.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10
|
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|
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iter # 4 total cpu time : 18.8 secs av.it.: 5.4
|
|
thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-14
|
|
|
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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) = 6.062715 [THz] = 202.230389 [cm-1]
|
|
freq ( 2) = 6.062715 [THz] = 202.230389 [cm-1]
|
|
freq ( 3) = 9.881046 [THz] = 329.596229 [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= 12.23 GHz
|
|
lambda( 2)= 0.1831 gamma= 12.09 GHz
|
|
lambda( 3)= 0.0907 gamma= 15.92 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.1786 gamma= 13.31 GHz
|
|
lambda( 2)= 0.1672 gamma= 12.46 GHz
|
|
lambda( 3)= 0.1871 gamma= 37.04 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.1605 gamma= 12.67 GHz
|
|
lambda( 2)= 0.1437 gamma= 11.35 GHz
|
|
lambda( 3)= 0.2020 gamma= 42.36 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.1484 gamma= 12.13 GHz
|
|
lambda( 2)= 0.1310 gamma= 10.72 GHz
|
|
lambda( 3)= 0.1859 gamma= 40.38 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.1393 gamma= 11.72 GHz
|
|
lambda( 2)= 0.1232 gamma= 10.36 GHz
|
|
lambda( 3)= 0.1668 gamma= 37.27 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.1320 gamma= 11.38 GHz
|
|
lambda( 2)= 0.1175 gamma= 10.13 GHz
|
|
lambda( 3)= 0.1538 gamma= 35.21 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.1264 gamma= 11.12 GHz
|
|
lambda( 2)= 0.1134 gamma= 9.98 GHz
|
|
lambda( 3)= 0.1471 gamma= 34.40 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.1222 gamma= 10.95 GHz
|
|
lambda( 2)= 0.1104 gamma= 9.90 GHz
|
|
lambda( 3)= 0.1445 gamma= 34.39 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.1192 gamma= 10.84 GHz
|
|
lambda( 2)= 0.1085 gamma= 9.86 GHz
|
|
lambda( 3)= 0.1439 gamma= 34.75 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
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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:
|
|
/home/pietro/espresso-svn/pseudo/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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_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 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
|
|
|
|
|
|
|
|
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 = SLA PZ NOGX NOGC ( 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 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/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 : 19.29s CPU 20.62s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.7 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.362E-06
|
|
|
|
iter # 2 total cpu time : 20.7 secs av.it.: 5.5
|
|
thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06
|
|
|
|
iter # 3 total cpu time : 20.8 secs av.it.: 5.4
|
|
thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09
|
|
|
|
iter # 4 total cpu time : 20.8 secs av.it.: 5.3
|
|
thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.830E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 21.0 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-06
|
|
|
|
iter # 2 total cpu time : 21.1 secs av.it.: 5.9
|
|
thresh= 2.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06
|
|
|
|
iter # 3 total cpu time : 21.2 secs av.it.: 5.8
|
|
thresh= 1.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.252E-10
|
|
|
|
iter # 4 total cpu time : 21.3 secs av.it.: 5.8
|
|
thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.907E-13
|
|
|
|
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) = 6.453909 [THz] = 215.279236 [cm-1]
|
|
freq ( 2) = 7.605780 [THz] = 253.701524 [cm-1]
|
|
freq ( 3) = 7.605780 [THz] = 253.701524 [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) = 253.7 [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)= 0.0333 gamma= 2.50 GHz
|
|
lambda( 2)= 0.0634 gamma= 6.59 GHz
|
|
lambda( 3)= 0.0634 gamma= 6.59 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0690 gamma= 5.83 GHz
|
|
lambda( 2)= 0.1080 gamma= 12.67 GHz
|
|
lambda( 3)= 0.1079 gamma= 12.65 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0745 gamma= 6.66 GHz
|
|
lambda( 2)= 0.1148 gamma= 14.26 GHz
|
|
lambda( 3)= 0.1140 gamma= 14.17 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0723 gamma= 6.70 GHz
|
|
lambda( 2)= 0.1166 gamma= 15.01 GHz
|
|
lambda( 3)= 0.1153 gamma= 14.84 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0702 gamma= 6.69 GHz
|
|
lambda( 2)= 0.1210 gamma= 16.02 GHz
|
|
lambda( 3)= 0.1194 gamma= 15.80 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0695 gamma= 6.79 GHz
|
|
lambda( 2)= 0.1282 gamma= 17.39 GHz
|
|
lambda( 3)= 0.1265 gamma= 17.16 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0704 gamma= 7.02 GHz
|
|
lambda( 2)= 0.1373 gamma= 19.03 GHz
|
|
lambda( 3)= 0.1356 gamma= 18.79 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0723 gamma= 7.34 GHz
|
|
lambda( 2)= 0.1469 gamma= 20.71 GHz
|
|
lambda( 3)= 0.1452 gamma= 20.47 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0747 gamma= 7.70 GHz
|
|
lambda( 2)= 0.1555 gamma= 22.25 GHz
|
|
lambda( 3)= 0.1538 gamma= 22.01 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 : 0.02s CPU 0.04s WALL ( 6 calls)
|
|
electrons : 5.28s CPU 5.64s WALL ( 6 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.27s CPU 5.63s WALL ( 6 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.17s CPU 0.20s WALL ( 17468 calls)
|
|
cegterg : 4.87s CPU 5.22s WALL ( 1597 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.28s CPU 6.01s WALL ( 89175 calls)
|
|
g_psi : 0.04s CPU 0.03s WALL ( 20603 calls)
|
|
cdiaghg : 1.65s CPU 1.84s WALL ( 22129 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 5.22s CPU 5.91s WALL ( 89175 calls)
|
|
h_psi:calbec : 0.24s CPU 0.31s WALL ( 89175 calls)
|
|
vloc_psi : 4.69s CPU 5.28s WALL ( 89175 calls)
|
|
add_vuspsi : 0.13s CPU 0.15s WALL ( 89175 calls)
|
|
|
|
General routines
|
|
calbec : 0.36s CPU 0.44s WALL ( 173330 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 288 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 2577 calls)
|
|
fftw : 5.32s CPU 5.92s WALL ( 555142 calls)
|
|
davcio : 0.20s CPU 0.22s WALL ( 65520 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.44s CPU 1.69s WALL ( 558007 calls)
|
|
|
|
PHONON : 20.87s CPU 22.29s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.01s WALL ( 7 calls)
|
|
phq_init : 0.10s CPU 0.09s WALL ( 7 calls)
|
|
|
|
phq_init : 0.10s CPU 0.09s WALL ( 7 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
init_us_1 : 0.01s CPU 0.02s WALL ( 8 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.06s CPU 0.05s WALL ( 6 calls)
|
|
phqscf : 6.60s CPU 7.65s WALL ( 7 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
|
|
phqscf : 6.60s CPU 7.65s WALL ( 7 calls)
|
|
solve_linter : 6.49s CPU 7.53s WALL ( 16 calls)
|
|
drhodv : 0.08s CPU 0.10s WALL ( 16 calls)
|
|
|
|
dynmat0 : 0.06s CPU 0.05s WALL ( 6 calls)
|
|
dynmat_us : 0.05s CPU 0.04s WALL ( 6 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
|
|
dynmat_us : 0.05s CPU 0.04s WALL ( 6 calls)
|
|
|
|
phqscf : 6.60s CPU 7.65s WALL ( 7 calls)
|
|
solve_linter : 6.49s CPU 7.53s WALL ( 16 calls)
|
|
|
|
solve_linter : 6.49s CPU 7.53s WALL ( 16 calls)
|
|
dvqpsi_us : 0.46s CPU 0.49s WALL ( 2529 calls)
|
|
ortho : 0.08s CPU 0.09s WALL ( 11399 calls)
|
|
cgsolve : 3.50s CPU 4.19s WALL ( 11399 calls)
|
|
incdrhoscf : 0.48s CPU 0.55s WALL ( 11399 calls)
|
|
vpsifft : 0.36s CPU 0.45s WALL ( 8870 calls)
|
|
dv_of_drho : 0.01s CPU 0.01s WALL ( 86 calls)
|
|
mix_pot : 0.01s CPU 0.01s WALL ( 68 calls)
|
|
psymdvscf : 0.07s CPU 0.08s WALL ( 68 calls)
|
|
|
|
dvqpsi_us : 0.46s CPU 0.49s WALL ( 2529 calls)
|
|
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 2529 calls)
|
|
|
|
cgsolve : 3.50s CPU 4.19s WALL ( 11399 calls)
|
|
ch_psi : 3.23s CPU 3.89s WALL ( 65449 calls)
|
|
|
|
ch_psi : 3.23s CPU 3.89s WALL ( 65449 calls)
|
|
h_psi : 5.28s CPU 6.01s WALL ( 89175 calls)
|
|
last : 0.37s CPU 0.41s WALL ( 65449 calls)
|
|
|
|
h_psi : 5.28s CPU 6.01s WALL ( 89175 calls)
|
|
add_vuspsi : 0.13s CPU 0.15s WALL ( 89175 calls)
|
|
|
|
incdrhoscf : 0.48s CPU 0.55s WALL ( 11399 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.36s CPU 0.44s WALL ( 173330 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 288 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 2577 calls)
|
|
fftw : 5.32s CPU 5.92s WALL ( 555142 calls)
|
|
davcio : 0.20s CPU 0.22s WALL ( 65520 calls)
|
|
write_rec : 0.06s CPU 0.07s WALL ( 84 calls)
|
|
|
|
|
|
PHONON : 20.87s CPU 22.29s WALL
|
|
|
|
|
|
This run was terminated on: 15: 0:23 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|