mirror of https://gitlab.com/QEF/q-e.git
1985 lines
70 KiB
Plaintext
1985 lines
70 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:44:23
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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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 30 30 10 216 216 45
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Max 31 31 11 218 218 46
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Sum 121 121 43 869 869 181
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Phonon dispersions for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = 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 0.0000000 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, O_h (m-3m) point group:
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Atomic displacements:
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There are 1 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.17s CPU 0.21s WALL
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -2.5077E-37
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Pert. # 2: Fermi energy shift (Ry) = -2.3437E-24 3.6048E-37
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Pert. # 3: Fermi energy shift (Ry) = -1.3097E-24 3.1347E-38
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iter # 1 total cpu time : 0.3 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08
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Pert. # 1: Fermi energy shift (Ry) = -3.3087E-24 1.3469E-39
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Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 6.7346E-40
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Pert. # 3: Fermi energy shift (Ry) = 3.2398E-24 6.1224E-40
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iter # 2 total cpu time : 0.4 secs av.it.: 5.5
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thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09
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Pert. # 1: Fermi energy shift (Ry) = -1.3786E-24 -1.6224E-39
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Pert. # 2: Fermi energy shift (Ry) = 6.8932E-25 1.1020E-39
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Pert. # 3: Fermi energy shift (Ry) = 2.0680E-25 -4.2857E-40
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iter # 3 total cpu time : 0.5 secs av.it.: 5.3
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thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-13
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.173268 [THz] = 5.779601 [cm-1]
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freq ( 2) = 0.173268 [THz] = 5.779601 [cm-1]
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freq ( 3) = 0.173268 [THz] = 5.779601 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 5.8 [cm-1] --> T_1u G_15 G_4- I
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Calculation of q = -0.2500000 0.2500000 -0.2500000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 30 30 13 216 216 64
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Max 31 31 14 218 218 65
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Sum 121 121 55 869 869 259
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Title:
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Phonon dispersions for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = 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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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.12Mb
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Estimated total allocated dynamical RAM > 0.47Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/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 1.3 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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Phonon dispersions for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = 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 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 1.84s CPU 2.13s 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 : 2.2 secs av.it.: 4.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02
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iter # 2 total cpu time : 2.3 secs av.it.: 4.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01
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iter # 3 total cpu time : 2.4 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.162E-07
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iter # 4 total cpu time : 2.5 secs av.it.: 5.2
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thresh= 7.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-09
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iter # 5 total cpu time : 2.6 secs av.it.: 5.4
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thresh= 4.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-10
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iter # 6 total cpu time : 2.7 secs av.it.: 5.2
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thresh= 1.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-11
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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 : 2.9 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 : 3.1 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 : 3.3 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) = 3.512771 [THz] = 117.173427 [cm-1]
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freq ( 2) = 3.512771 [THz] = 117.173427 [cm-1]
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freq ( 3) = 6.338040 [THz] = 211.414258 [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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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 30 30 15 216 216 82
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Max 31 31 16 218 218 83
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Sum 121 121 61 869 869 331
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Title:
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Phonon dispersions for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = 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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./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 > 0.12Mb
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Estimated total allocated dynamical RAM > 0.47Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/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 = 13.8
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total cpu time spent up to now is 2.4 secs
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|
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
|
|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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 -0.5000000 0.5000000 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u L_2' To be done
|
|
|
|
Representation 2 2 modes -E_u L_3' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 3.59s CPU 4.29s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.4 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04
|
|
|
|
iter # 2 total cpu time : 4.4 secs av.it.: 5.5
|
|
thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04
|
|
|
|
iter # 3 total cpu time : 4.5 secs av.it.: 5.0
|
|
thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-09
|
|
|
|
iter # 4 total cpu time : 4.5 secs av.it.: 5.5
|
|
thresh= 7.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-10
|
|
|
|
iter # 5 total cpu time : 4.6 secs av.it.: 5.1
|
|
thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.672E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.7 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-08
|
|
|
|
iter # 2 total cpu time : 4.8 secs av.it.: 5.9
|
|
thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09
|
|
|
|
iter # 3 total cpu time : 4.9 secs av.it.: 5.5
|
|
thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.781E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 0.500000000 0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.438882 [THz] = 148.065163 [cm-1]
|
|
freq ( 2) = 4.438882 [THz] = 148.065163 [cm-1]
|
|
freq ( 3) = 9.422553 [THz] = 314.302524 [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'
|
|
|
|
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 30 30 13 216 216 64
|
|
Max 31 31 14 218 218 65
|
|
Sum 121 121 55 869 869 259
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = 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:
|
|
./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 > 0.12Mb
|
|
|
|
Estimated total allocated dynamical RAM > 0.47Mb
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.4
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 5.26s CPU 6.32s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.4 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
|
|
|
|
iter # 2 total cpu time : 6.5 secs av.it.: 4.5
|
|
thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
|
|
|
|
iter # 3 total cpu time : 6.6 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.925E-08
|
|
|
|
iter # 4 total cpu time : 6.6 secs av.it.: 5.5
|
|
thresh= 2.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.217E-09
|
|
|
|
iter # 5 total cpu time : 6.7 secs av.it.: 5.0
|
|
thresh= 4.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-10
|
|
|
|
iter # 6 total cpu time : 6.8 secs av.it.: 4.3
|
|
thresh= 1.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.106E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.0 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.929E-08
|
|
|
|
iter # 2 total cpu time : 7.2 secs av.it.: 6.1
|
|
thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09
|
|
|
|
iter # 3 total cpu time : 7.3 secs av.it.: 5.6
|
|
thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
|
|
|
|
iter # 4 total cpu time : 7.5 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) = 4.200435 [THz] = 140.111422 [cm-1]
|
|
freq ( 2) = 4.200435 [THz] = 140.111422 [cm-1]
|
|
freq ( 3) = 6.478556 [THz] = 216.101363 [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
|
|
|
|
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 30 30 15 216 216 84
|
|
Max 31 31 16 218 218 87
|
|
Sum 121 121 61 869 869 339
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = 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:
|
|
./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 > 0.12Mb
|
|
|
|
Estimated total allocated dynamical RAM > 0.47Mb
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/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 = 13.5
|
|
|
|
total cpu time spent up to now is 7.1 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
|
|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 9.55s CPU 11.32s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.6 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04
|
|
|
|
iter # 2 total cpu time : 11.8 secs av.it.: 5.4
|
|
thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04
|
|
|
|
iter # 3 total cpu time : 12.0 secs av.it.: 4.7
|
|
thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07
|
|
|
|
iter # 4 total cpu time : 12.3 secs av.it.: 5.7
|
|
thresh= 3.343E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09
|
|
|
|
iter # 5 total cpu time : 12.5 secs av.it.: 5.6
|
|
thresh= 5.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-10
|
|
|
|
iter # 6 total cpu time : 12.8 secs av.it.: 5.6
|
|
thresh= 1.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.1 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05
|
|
|
|
iter # 2 total cpu time : 13.3 secs av.it.: 5.7
|
|
thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05
|
|
|
|
iter # 3 total cpu time : 13.5 secs av.it.: 5.0
|
|
thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-07
|
|
|
|
iter # 4 total cpu time : 13.8 secs av.it.: 5.4
|
|
thresh= 6.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09
|
|
|
|
iter # 5 total cpu time : 14.0 secs av.it.: 5.7
|
|
thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.539E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 14.3 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-07
|
|
|
|
iter # 2 total cpu time : 14.5 secs av.it.: 5.4
|
|
thresh= 6.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08
|
|
|
|
iter # 3 total cpu time : 14.7 secs av.it.: 4.8
|
|
thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10
|
|
|
|
iter # 4 total cpu time : 15.0 secs av.it.: 4.9
|
|
thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-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) = 5.392336 [THz] = 179.868957 [cm-1]
|
|
freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1]
|
|
freq ( 3) = 8.791383 [THz] = 293.248982 [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'
|
|
|
|
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 30 30 15 217 217 76
|
|
Max 31 31 16 218 218 77
|
|
Sum 121 121 61 869 869 307
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = 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:
|
|
./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 > 0.12Mb
|
|
|
|
Estimated total allocated dynamical RAM > 0.47Mb
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/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 = 13.5
|
|
|
|
total cpu time spent up to now is 9.5 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
|
|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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 ( 217 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 14.37s CPU 17.20s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.4 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04
|
|
|
|
iter # 2 total cpu time : 17.5 secs av.it.: 4.9
|
|
thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03
|
|
|
|
iter # 3 total cpu time : 17.6 secs av.it.: 4.1
|
|
thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.208E-08
|
|
|
|
iter # 4 total cpu time : 17.8 secs av.it.: 5.9
|
|
thresh= 2.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09
|
|
|
|
iter # 5 total cpu time : 17.9 secs av.it.: 5.4
|
|
thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.1 secs av.it.: 3.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07
|
|
|
|
iter # 2 total cpu time : 18.2 secs av.it.: 5.2
|
|
thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08
|
|
|
|
iter # 3 total cpu time : 18.3 secs av.it.: 5.0
|
|
thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10
|
|
|
|
iter # 4 total cpu time : 18.4 secs av.it.: 5.2
|
|
thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.6 secs av.it.: 3.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06
|
|
|
|
iter # 2 total cpu time : 18.7 secs av.it.: 5.4
|
|
thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.310E-07
|
|
|
|
iter # 3 total cpu time : 18.9 secs av.it.: 5.3
|
|
thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09
|
|
|
|
iter # 4 total cpu time : 19.0 secs av.it.: 5.2
|
|
thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 0.000000000 0.500000000
|
|
3 -0.500000000 0.000000000 -0.500000000
|
|
4 0.500000000 0.000000000 -0.500000000
|
|
5 0.000000000 0.500000000 -0.500000000
|
|
6 -0.500000000 0.500000000 0.000000000
|
|
7 0.000000000 0.500000000 0.500000000
|
|
8 0.000000000 -0.500000000 -0.500000000
|
|
9 0.500000000 0.500000000 0.000000000
|
|
10 0.500000000 -0.500000000 0.000000000
|
|
11 -0.500000000 -0.500000000 0.000000000
|
|
12 0.000000000 -0.500000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.864075 [THz] = 162.248094 [cm-1]
|
|
freq ( 2) = 6.528731 [THz] = 217.775011 [cm-1]
|
|
freq ( 3) = 8.467305 [THz] = 282.438904 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 30 30 15 216 216 82
|
|
Max 31 31 16 218 218 83
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = 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:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.12Mb
|
|
|
|
Estimated total allocated dynamical RAM > 0.47Mb
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/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 10.4 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
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|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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|
|
|
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 )
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|
|
|
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 )
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|
|
|
|
|
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 )
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|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
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|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
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|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u X_4' M_4' To be done
|
|
|
|
Representation 2 2 modes -E_u X_5' M_5' To be done
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|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 16.47s CPU 19.83s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 19.9 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
|
|
|
|
iter # 2 total cpu time : 19.9 secs av.it.: 5.1
|
|
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
|
|
|
|
iter # 3 total cpu time : 20.0 secs av.it.: 4.9
|
|
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09
|
|
|
|
iter # 4 total cpu time : 20.0 secs av.it.: 5.1
|
|
thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.1 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07
|
|
|
|
iter # 2 total cpu time : 20.2 secs av.it.: 5.9
|
|
thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-09
|
|
|
|
iter # 3 total cpu time : 20.4 secs av.it.: 5.5
|
|
thresh= 6.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10
|
|
|
|
iter # 4 total cpu time : 20.5 secs av.it.: 5.4
|
|
thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 -1.000000000 0.000000000 0.000000000
|
|
3 0.000000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.062697 [THz] = 202.229809 [cm-1]
|
|
freq ( 2) = 6.062697 [THz] = 202.229809 [cm-1]
|
|
freq ( 3) = 9.881070 [THz] = 329.597010 [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'
|
|
|
|
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 30 30 15 216 216 82
|
|
Max 31 31 16 218 218 83
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = 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:
|
|
./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 > 0.12Mb
|
|
|
|
Estimated total allocated dynamical RAM > 0.47Mb
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.3
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
Phonon dispersions for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = 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 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -B_2 X_3 W_2 To be done
|
|
|
|
Representation 2 2 modes -E X_5 W_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 17.98s CPU 21.66s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 21.7 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.363E-06
|
|
|
|
iter # 2 total cpu time : 21.8 secs av.it.: 5.5
|
|
thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06
|
|
|
|
iter # 3 total cpu time : 21.9 secs av.it.: 5.4
|
|
thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09
|
|
|
|
iter # 4 total cpu time : 21.9 secs av.it.: 5.3
|
|
thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.815E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.1 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-06
|
|
|
|
iter # 2 total cpu time : 22.3 secs av.it.: 5.9
|
|
thresh= 2.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06
|
|
|
|
iter # 3 total cpu time : 22.4 secs av.it.: 5.8
|
|
thresh= 1.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-10
|
|
|
|
iter # 4 total cpu time : 22.6 secs av.it.: 5.8
|
|
thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.860E-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) = 6.453881 [THz] = 215.278296 [cm-1]
|
|
freq ( 2) = 7.605739 [THz] = 253.700152 [cm-1]
|
|
freq ( 3) = 7.605739 [THz] = 253.700152 [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
|
|
|
|
init_run : 0.03s CPU 0.05s WALL ( 7 calls)
|
|
electrons : 8.24s CPU 9.62s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 7 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.22s CPU 9.60s WALL ( 7 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.15s CPU 0.17s WALL ( 16173 calls)
|
|
cegterg : 7.61s CPU 8.95s WALL ( 1847 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.22s CPU 9.00s WALL ( 96516 calls)
|
|
g_psi : 0.02s CPU 0.04s WALL ( 23871 calls)
|
|
cdiaghg : 2.94s CPU 3.56s WALL ( 25637 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 7.05s CPU 8.82s WALL ( 96516 calls)
|
|
h_psi:calbec : 0.67s CPU 0.79s WALL ( 96516 calls)
|
|
vloc_psi : 5.99s CPU 7.47s WALL ( 96516 calls)
|
|
add_vuspsi : 0.17s CPU 0.24s WALL ( 96516 calls)
|
|
|
|
General routines
|
|
calbec : 0.88s CPU 1.18s WALL ( 185641 calls)
|
|
fft : 0.01s CPU 0.02s WALL ( 344 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 2839 calls)
|
|
fftw : 6.53s CPU 7.90s WALL ( 573102 calls)
|
|
davcio : 0.21s CPU 0.25s WALL ( 61636 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.49s CPU 3.44s WALL ( 576285 calls)
|
|
|
|
PHONON : 18.68s CPU 22.59s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.03s WALL ( 8 calls)
|
|
phq_init : 0.12s CPU 0.17s WALL ( 8 calls)
|
|
|
|
phq_init : 0.12s CPU 0.17s WALL ( 8 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 : 0.07s CPU 0.12s WALL ( 8 calls)
|
|
phqscf : 8.02s CPU 10.36s WALL ( 8 calls)
|
|
dynmatrix : 0.01s CPU 0.02s WALL ( 8 calls)
|
|
|
|
phqscf : 8.02s CPU 10.36s WALL ( 8 calls)
|
|
solve_linter : 7.86s CPU 10.16s WALL ( 17 calls)
|
|
drhodv : 0.13s CPU 0.15s WALL ( 17 calls)
|
|
|
|
dynmat0 : 0.07s CPU 0.12s WALL ( 8 calls)
|
|
dynmat_us : 0.06s CPU 0.11s WALL ( 8 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
dynmat_us : 0.06s CPU 0.11s WALL ( 8 calls)
|
|
|
|
phqscf : 8.02s CPU 10.36s WALL ( 8 calls)
|
|
solve_linter : 7.86s CPU 10.16s WALL ( 17 calls)
|
|
|
|
solve_linter : 7.86s CPU 10.16s WALL ( 17 calls)
|
|
dvqpsi_us : 0.54s CPU 0.68s WALL ( 2736 calls)
|
|
ortho : 0.16s CPU 0.20s WALL ( 12020 calls)
|
|
cgsolve : 5.32s CPU 7.07s WALL ( 12020 calls)
|
|
incdrhoscf : 0.57s CPU 0.71s WALL ( 12020 calls)
|
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vpsifft : 0.54s CPU 0.61s WALL ( 9284 calls)
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dv_of_drho : 0.01s CPU 0.03s WALL ( 98 calls)
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mix_pot : 0.01s CPU 0.01s WALL ( 74 calls)
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ef_shift : 0.00s CPU 0.00s WALL ( 4 calls)
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localdos : 0.00s CPU 0.00s WALL ( 1 calls)
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psymdvscf : 0.18s CPU 0.20s WALL ( 74 calls)
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dvqpsi_us : 0.54s CPU 0.68s WALL ( 2736 calls)
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dvqpsi_us_on : 0.04s CPU 0.07s WALL ( 2736 calls)
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cgsolve : 5.32s CPU 7.07s WALL ( 12020 calls)
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|
ch_psi : 4.62s CPU 6.18s WALL ( 69032 calls)
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ch_psi : 4.62s CPU 6.18s WALL ( 69032 calls)
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|
h_psi : 7.22s CPU 9.00s WALL ( 96516 calls)
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last : 0.74s CPU 1.02s WALL ( 69032 calls)
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h_psi : 7.22s CPU 9.00s WALL ( 96516 calls)
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add_vuspsi : 0.17s CPU 0.24s WALL ( 96516 calls)
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incdrhoscf : 0.57s CPU 0.71s WALL ( 12020 calls)
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General routines
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calbec : 0.88s CPU 1.18s WALL ( 185641 calls)
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fft : 0.01s CPU 0.02s WALL ( 344 calls)
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ffts : 0.03s CPU 0.04s WALL ( 2839 calls)
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fftw : 6.53s CPU 7.90s WALL ( 573102 calls)
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davcio : 0.21s CPU 0.25s WALL ( 61636 calls)
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write_rec : 0.12s CPU 0.14s WALL ( 91 calls)
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PHONON : 18.68s CPU 22.59s WALL
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This run was terminated on: 16:44:46 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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