mirror of https://gitlab.com/QEF/q-e.git
4301 lines
150 KiB
Plaintext
4301 lines
150 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:44:46
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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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Dynamical matrices for q-points given in input
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( 17q-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 0.000000000 0.000000000
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3 0.500000000 0.000000000 0.000000000
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4 0.750000000 0.000000000 0.000000000
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5 1.000000000 0.000000000 0.000000000
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6 1.000000000 0.250000000 0.000000000
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7 1.000000000 0.500000000 0.000000000
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8 1.000000000 0.750000000 0.000000000
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9 1.000000000 1.000000000 0.000000000
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10 0.750000000 0.750000000 0.000000000
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11 0.500000000 0.500000000 0.000000000
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12 0.250000000 0.250000000 0.000000000
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13 0.000000000 0.000000000 0.000000000
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14 0.125000000 0.125000000 0.125000000
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15 0.250000000 0.250000000 0.250000000
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16 0.375000000 0.375000000 0.375000000
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17 0.500000000 0.500000000 0.500000000
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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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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 : 0.22s CPU 0.25s 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 1.2539E-37
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Pert. # 2: Fermi energy shift (Ry) = -5.3767E-24 1.0971E-37
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Pert. # 3: Fermi energy shift (Ry) = 3.1019E-24 -4.3885E-37
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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) = 2.2058E-24 1.2245E-40
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Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 -1.2857E-39
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Pert. # 3: Fermi energy shift (Ry) = -4.8942E-24 -2.4489E-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) = 1.9301E-24 5.8162E-40
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Pert. # 2: Fermi energy shift (Ry) = 1.9301E-24 3.6734E-40
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Pert. # 3: Fermi energy shift (Ry) = 1.7922E-24 5.5101E-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 0.0000000 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 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= 200 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 = 13.3
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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 0.0000000 0.0000000 )
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8 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= 200 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_4v (4mm) 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 G_1 D_1 To be done
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Representation 2 2 modes -E G_5 D_5 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 1.61s CPU 2.06s 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.: 4.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.161E-01
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iter # 2 total cpu time : 2.2 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.508E+02
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iter # 3 total cpu time : 2.3 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-03
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iter # 4 total cpu time : 2.4 secs av.it.: 2.3
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thresh= 3.225E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-09
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iter # 5 total cpu time : 2.5 secs av.it.: 6.0
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thresh= 4.006E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.573E-10
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iter # 6 total cpu time : 2.5 secs av.it.: 4.6
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thresh= 2.564E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.938E-09
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iter # 7 total cpu time : 2.6 secs av.it.: 1.9
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thresh= 6.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-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 : 2.8 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.756E-08
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iter # 2 total cpu time : 2.9 secs av.it.: 5.8
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thresh= 1.938E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.112E-09
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iter # 3 total cpu time : 3.1 secs av.it.: 5.6
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thresh= 5.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.517E-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 = 6
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List of q in the star:
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1 0.250000000 0.000000000 0.000000000
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2 0.000000000 0.000000000 -0.250000000
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3 -0.250000000 0.000000000 0.000000000
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4 0.000000000 -0.250000000 0.000000000
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5 0.000000000 0.250000000 0.000000000
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6 0.000000000 0.000000000 0.250000000
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Diagonalizing the dynamical matrix
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q = ( 0.250000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 2.295340 [THz] = 76.564292 [cm-1]
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freq ( 2) = 2.295340 [THz] = 76.564292 [cm-1]
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freq ( 3) = 4.003114 [THz] = 133.529518 [cm-1]
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**************************************************************************
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Mode symmetry, C_4v (4mm) point group:
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freq ( 1 - 2) = 76.6 [cm-1] --> E G_5 D_5
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freq ( 3 - 3) = 133.5 [cm-1] --> A_1 G_1 D_1
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Calculation of q = 0.5000000 0.0000000 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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|
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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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|
|
|
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Title:
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Phonon dispersions for Al
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|
|
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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= 200 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
|
|
|
|
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 2.6 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 0.0000000 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= 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 : 3.52s CPU 4.48s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.6 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
|
|
|
|
iter # 2 total cpu time : 4.6 secs av.it.: 4.5
|
|
thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
|
|
|
|
iter # 3 total cpu time : 4.7 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.921E-08
|
|
|
|
iter # 4 total cpu time : 4.8 secs av.it.: 5.5
|
|
thresh= 2.433E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-09
|
|
|
|
iter # 5 total cpu time : 4.9 secs av.it.: 5.0
|
|
thresh= 4.725E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-10
|
|
|
|
iter # 6 total cpu time : 4.9 secs av.it.: 4.3
|
|
thresh= 1.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.299E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.1 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.925E-08
|
|
|
|
iter # 2 total cpu time : 5.3 secs av.it.: 6.0
|
|
thresh= 2.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-09
|
|
|
|
iter # 3 total cpu time : 5.4 secs av.it.: 5.5
|
|
thresh= 5.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-10
|
|
|
|
iter # 4 total cpu time : 5.6 secs av.it.: 5.3
|
|
thresh= 1.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.000000000
|
|
2 0.000000000 0.000000000 -0.500000000
|
|
3 -0.500000000 0.000000000 0.000000000
|
|
4 0.000000000 -0.500000000 0.000000000
|
|
5 0.000000000 0.500000000 0.000000000
|
|
6 0.000000000 0.000000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.200405 [THz] = 140.110420 [cm-1]
|
|
freq ( 2) = 4.200405 [THz] = 140.110420 [cm-1]
|
|
freq ( 3) = 6.477521 [THz] = 216.066843 [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 0.0000000 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 13 216 216 70
|
|
Max 31 31 14 218 218 71
|
|
Sum 121 121 55 869 869 283
|
|
|
|
|
|
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 4.0 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 0.0000000 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= 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 : 5.50s CPU 6.98s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.1 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-04
|
|
|
|
iter # 2 total cpu time : 7.1 secs av.it.: 4.9
|
|
thresh= 2.029E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-03
|
|
|
|
iter # 3 total cpu time : 7.2 secs av.it.: 4.2
|
|
thresh= 3.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.795E-08
|
|
|
|
iter # 4 total cpu time : 7.3 secs av.it.: 5.6
|
|
thresh= 1.948E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-09
|
|
|
|
iter # 5 total cpu time : 7.4 secs av.it.: 5.1
|
|
thresh= 3.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.803E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.6 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-07
|
|
|
|
iter # 2 total cpu time : 7.8 secs av.it.: 6.0
|
|
thresh= 4.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09
|
|
|
|
iter # 3 total cpu time : 8.0 secs av.it.: 5.4
|
|
thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.160E-10
|
|
|
|
iter # 4 total cpu time : 8.1 secs av.it.: 5.4
|
|
thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.750000000 0.000000000 0.000000000
|
|
2 0.000000000 0.000000000 -0.750000000
|
|
3 -0.750000000 0.000000000 0.000000000
|
|
4 0.000000000 -0.750000000 0.000000000
|
|
5 0.000000000 0.750000000 0.000000000
|
|
6 0.000000000 0.000000000 0.750000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.476292 [THz] = 182.669434 [cm-1]
|
|
freq ( 2) = 5.476292 [THz] = 182.669434 [cm-1]
|
|
freq ( 3) = 8.602188 [THz] = 286.938116 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 182.7 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 286.9 [cm-1] --> A_1 G_1 D_1
|
|
|
|
Calculation of q = 1.0000000 0.0000000 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 4.9 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
|
|
|
|
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 = ( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u X_4' M_4' To be done
|
|
|
|
Representation 2 2 modes -E_u X_5' M_5' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 7.14s CPU 9.02s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.1 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
|
|
|
|
iter # 2 total cpu time : 9.1 secs av.it.: 5.1
|
|
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
|
|
|
|
iter # 3 total cpu time : 9.2 secs av.it.: 4.9
|
|
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.558E-09
|
|
|
|
iter # 4 total cpu time : 9.2 secs av.it.: 5.1
|
|
thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.4 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-07
|
|
|
|
iter # 2 total cpu time : 9.5 secs av.it.: 5.9
|
|
thresh= 5.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.915E-09
|
|
|
|
iter # 3 total cpu time : 9.6 secs av.it.: 5.6
|
|
thresh= 6.257E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.696E-10
|
|
|
|
iter # 4 total cpu time : 9.7 secs av.it.: 5.4
|
|
thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.624E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 1.000000000 0.000000000 0.000000000
|
|
2 0.000000000 1.000000000 0.000000000
|
|
3 0.000000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.062737 [THz] = 202.231147 [cm-1]
|
|
freq ( 2) = 6.062737 [THz] = 202.231147 [cm-1]
|
|
freq ( 3) = 9.881054 [THz] = 329.596486 [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 = 1.0000000 0.2500000 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= 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 = 13.3
|
|
|
|
total cpu time spent up to now is 7.0 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 = ( 1.0000000 0.2500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 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 : 9.57s CPU 12.02s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.2 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06
|
|
|
|
iter # 2 total cpu time : 12.3 secs av.it.: 5.6
|
|
thresh= 2.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.624E-07
|
|
|
|
iter # 3 total cpu time : 12.5 secs av.it.: 5.4
|
|
thresh= 9.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-08
|
|
|
|
iter # 4 total cpu time : 12.6 secs av.it.: 5.4
|
|
thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10
|
|
|
|
iter # 5 total cpu time : 12.7 secs av.it.: 5.3
|
|
thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.983E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.9 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05
|
|
|
|
iter # 2 total cpu time : 13.0 secs av.it.: 5.2
|
|
thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05
|
|
|
|
iter # 3 total cpu time : 13.2 secs av.it.: 5.0
|
|
thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-09
|
|
|
|
iter # 4 total cpu time : 13.3 secs av.it.: 5.2
|
|
thresh= 6.732E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.5 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06
|
|
|
|
iter # 2 total cpu time : 13.6 secs av.it.: 5.3
|
|
thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07
|
|
|
|
iter # 3 total cpu time : 13.8 secs av.it.: 5.2
|
|
thresh= 4.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09
|
|
|
|
iter # 4 total cpu time : 13.9 secs av.it.: 5.1
|
|
thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.267E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 1.000000000 0.250000000 0.000000000
|
|
2 1.000000000 -0.250000000 0.000000000
|
|
3 1.000000000 0.000000000 0.250000000
|
|
4 1.000000000 0.000000000 -0.250000000
|
|
5 0.250000000 1.000000000 0.000000000
|
|
6 -0.250000000 0.000000000 -1.000000000
|
|
7 0.250000000 0.000000000 -1.000000000
|
|
8 0.000000000 -1.000000000 -0.250000000
|
|
9 0.000000000 -1.000000000 0.250000000
|
|
10 0.000000000 -0.250000000 1.000000000
|
|
11 0.000000000 0.250000000 1.000000000
|
|
12 -0.250000000 -1.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 0.250000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.481361 [THz] = 216.194946 [cm-1]
|
|
freq ( 2) = 6.670018 [THz] = 222.487860 [cm-1]
|
|
freq ( 3) = 8.841809 [THz] = 294.930986 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 2 - 2) = 222.5 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 294.9 [cm-1] --> B_1 D_3 S_3
|
|
|
|
Calculation of q = 1.0000000 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 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 = 13.4
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
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 = ( 1.0000000 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= 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 : 12.00s CPU 15.13s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.2 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.362E-06
|
|
|
|
iter # 2 total cpu time : 15.3 secs av.it.: 5.5
|
|
thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06
|
|
|
|
iter # 3 total cpu time : 15.4 secs av.it.: 5.4
|
|
thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.422E-09
|
|
|
|
iter # 4 total cpu time : 15.4 secs av.it.: 5.3
|
|
thresh= 5.850E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.893E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.6 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.832E-06
|
|
|
|
iter # 2 total cpu time : 15.8 secs av.it.: 6.0
|
|
thresh= 2.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-06
|
|
|
|
iter # 3 total cpu time : 16.0 secs av.it.: 5.7
|
|
thresh= 1.013E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-10
|
|
|
|
iter # 4 total cpu time : 16.1 secs av.it.: 5.7
|
|
thresh= 3.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 1.000000000 0.500000000 0.000000000
|
|
2 -1.000000000 -0.500000000 0.000000000
|
|
3 -1.000000000 0.000000000 0.500000000
|
|
4 -1.000000000 0.000000000 -0.500000000
|
|
5 0.500000000 1.000000000 0.000000000
|
|
6 0.500000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 0.500000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.453937 [THz] = 215.280174 [cm-1]
|
|
freq ( 2) = 7.608321 [THz] = 253.786285 [cm-1]
|
|
freq ( 3) = 7.608321 [THz] = 253.786285 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2
|
|
freq ( 2 - 3) = 253.8 [cm-1] --> E X_5 W_3
|
|
|
|
Calculation of q = 1.0000000 0.7500000 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= 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 = 13.3
|
|
|
|
total cpu time spent up to now is 10.5 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 = ( 1.0000000 0.7500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 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 : 14.82s CPU 18.55s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.7 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06
|
|
|
|
iter # 2 total cpu time : 18.9 secs av.it.: 5.6
|
|
thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.616E-07
|
|
|
|
iter # 3 total cpu time : 19.0 secs av.it.: 5.4
|
|
thresh= 9.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-08
|
|
|
|
iter # 4 total cpu time : 19.2 secs av.it.: 5.4
|
|
thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.308E-10
|
|
|
|
iter # 5 total cpu time : 19.3 secs av.it.: 5.3
|
|
thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.030E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 19.5 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06
|
|
|
|
iter # 2 total cpu time : 19.6 secs av.it.: 5.3
|
|
thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07
|
|
|
|
iter # 3 total cpu time : 19.8 secs av.it.: 5.2
|
|
thresh= 4.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09
|
|
|
|
iter # 4 total cpu time : 19.9 secs av.it.: 5.2
|
|
thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.1 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05
|
|
|
|
iter # 2 total cpu time : 20.3 secs av.it.: 5.2
|
|
thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05
|
|
|
|
iter # 3 total cpu time : 20.4 secs av.it.: 5.0
|
|
thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-09
|
|
|
|
iter # 4 total cpu time : 20.6 secs av.it.: 5.2
|
|
thresh= 6.731E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 1.000000000 0.750000000 0.000000000
|
|
2 0.000000000 -0.750000000 1.000000000
|
|
3 -1.000000000 -0.750000000 0.000000000
|
|
4 -1.000000000 0.000000000 0.750000000
|
|
5 -1.000000000 0.000000000 -0.750000000
|
|
6 0.750000000 1.000000000 0.000000000
|
|
7 -0.750000000 0.000000000 -1.000000000
|
|
8 0.750000000 0.000000000 -1.000000000
|
|
9 0.000000000 -1.000000000 -0.750000000
|
|
10 0.000000000 -1.000000000 0.750000000
|
|
11 0.000000000 0.750000000 1.000000000
|
|
12 -0.750000000 -1.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 0.750000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.481356 [THz] = 216.194754 [cm-1]
|
|
freq ( 2) = 6.669994 [THz] = 222.487064 [cm-1]
|
|
freq ( 3) = 8.841737 [THz] = 294.928605 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 2 - 2) = 222.5 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 294.9 [cm-1] --> B_2 D_4 S_4
|
|
|
|
Calculation of q = 1.0000000 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 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 = ( 1.0000000 1.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
./Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u X_4' M_4' To be done
|
|
|
|
Representation 2 2 modes -E_u X_5' M_5' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 17.21s CPU 21.53s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 21.6 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
|
|
|
|
iter # 2 total cpu time : 21.6 secs av.it.: 5.1
|
|
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
|
|
|
|
iter # 3 total cpu time : 21.7 secs av.it.: 4.9
|
|
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09
|
|
|
|
iter # 4 total cpu time : 21.8 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 : 21.9 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.776E-07
|
|
|
|
iter # 2 total cpu time : 22.0 secs av.it.: 5.9
|
|
thresh= 5.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.909E-09
|
|
|
|
iter # 3 total cpu time : 22.1 secs av.it.: 5.6
|
|
thresh= 6.252E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-10
|
|
|
|
iter # 4 total cpu time : 22.3 secs av.it.: 5.4
|
|
thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.664E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 1.000000000 1.000000000 0.000000000
|
|
2 0.000000000 -1.000000000 -1.000000000
|
|
3 -1.000000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.062706 [THz] = 202.230114 [cm-1]
|
|
freq ( 2) = 6.062706 [THz] = 202.230114 [cm-1]
|
|
freq ( 3) = 9.881061 [THz] = 329.596719 [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 = 0.7500000 0.7500000 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= 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 13.9 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
|
|
|
|
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 0.7500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 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 : 19.86s CPU 24.73s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 24.9 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-05
|
|
|
|
iter # 2 total cpu time : 25.0 secs av.it.: 5.5
|
|
thresh= 4.576E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-06
|
|
|
|
iter # 3 total cpu time : 25.2 secs av.it.: 5.3
|
|
thresh= 2.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-09
|
|
|
|
iter # 4 total cpu time : 25.4 secs av.it.: 5.7
|
|
thresh= 7.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.547E-10
|
|
|
|
iter # 5 total cpu time : 25.5 secs av.it.: 5.5
|
|
thresh= 2.747E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.7 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-07
|
|
|
|
iter # 2 total cpu time : 25.8 secs av.it.: 5.4
|
|
thresh= 7.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-08
|
|
|
|
iter # 3 total cpu time : 26.0 secs av.it.: 4.7
|
|
thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-09
|
|
|
|
iter # 4 total cpu time : 26.1 secs av.it.: 4.9
|
|
thresh= 3.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.088E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 26.3 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.224E-05
|
|
|
|
iter # 2 total cpu time : 26.4 secs av.it.: 5.4
|
|
thresh= 5.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.716E-06
|
|
|
|
iter # 3 total cpu time : 26.6 secs av.it.: 5.1
|
|
thresh= 2.952E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.071E-09
|
|
|
|
iter # 4 total cpu time : 26.7 secs av.it.: 5.3
|
|
thresh= 6.381E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.750000000 0.750000000 0.000000000
|
|
2 -0.750000000 -0.750000000 0.000000000
|
|
3 -0.750000000 0.750000000 0.000000000
|
|
4 0.750000000 -0.750000000 0.000000000
|
|
5 0.000000000 -0.750000000 -0.750000000
|
|
6 -0.750000000 0.000000000 -0.750000000
|
|
7 0.750000000 0.000000000 -0.750000000
|
|
8 -0.750000000 0.000000000 0.750000000
|
|
9 0.750000000 0.000000000 0.750000000
|
|
10 0.000000000 -0.750000000 0.750000000
|
|
11 0.000000000 0.750000000 -0.750000000
|
|
12 0.000000000 0.750000000 0.750000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 0.750000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.871361 [THz] = 195.847507 [cm-1]
|
|
freq ( 2) = 7.858271 [THz] = 262.123697 [cm-1]
|
|
freq ( 3) = 8.953420 [THz] = 298.653933 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 195.8 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 262.1 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 3 - 3) = 298.7 [cm-1] --> B_2 D_4 S_4
|
|
|
|
Calculation of q = 0.5000000 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 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 = 13.6
|
|
|
|
total cpu time spent up to now is 16.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
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 0.0000000 )
|
|
|
|
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 : 23.46s CPU 29.20s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 29.4 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04
|
|
|
|
iter # 2 total cpu time : 29.5 secs av.it.: 4.9
|
|
thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03
|
|
|
|
iter # 3 total cpu time : 29.6 secs av.it.: 4.1
|
|
thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E-08
|
|
|
|
iter # 4 total cpu time : 29.8 secs av.it.: 5.9
|
|
thresh= 2.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-09
|
|
|
|
iter # 5 total cpu time : 29.9 secs av.it.: 5.4
|
|
thresh= 3.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 30.1 secs av.it.: 3.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.785E-07
|
|
|
|
iter # 2 total cpu time : 30.2 secs av.it.: 5.3
|
|
thresh= 4.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.287E-08
|
|
|
|
iter # 3 total cpu time : 30.4 secs av.it.: 5.0
|
|
thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10
|
|
|
|
iter # 4 total cpu time : 30.5 secs av.it.: 5.2
|
|
thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 30.7 secs av.it.: 3.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06
|
|
|
|
iter # 2 total cpu time : 30.8 secs av.it.: 5.4
|
|
thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-07
|
|
|
|
iter # 3 total cpu time : 31.0 secs av.it.: 5.3
|
|
thresh= 5.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09
|
|
|
|
iter # 4 total cpu time : 31.1 secs av.it.: 5.2
|
|
thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-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 0.500000000 0.000000000
|
|
2 -0.500000000 -0.500000000 0.000000000
|
|
3 -0.500000000 0.500000000 0.000000000
|
|
4 0.500000000 -0.500000000 0.000000000
|
|
5 0.000000000 -0.500000000 -0.500000000
|
|
6 -0.500000000 0.000000000 -0.500000000
|
|
7 0.500000000 0.000000000 -0.500000000
|
|
8 -0.500000000 0.000000000 0.500000000
|
|
9 0.500000000 0.000000000 0.500000000
|
|
10 0.000000000 -0.500000000 0.500000000
|
|
11 0.000000000 0.500000000 -0.500000000
|
|
12 0.000000000 0.500000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.500000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.864076 [THz] = 162.248119 [cm-1]
|
|
freq ( 2) = 6.528746 [THz] = 217.775537 [cm-1]
|
|
freq ( 3) = 8.467287 [THz] = 282.438288 [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 = 0.2500000 0.2500000 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= 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 18.6 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 = ( 0.2500000 0.2500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 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 : 27.02s CPU 33.55s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 33.7 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.456E-02
|
|
|
|
iter # 2 total cpu time : 33.9 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.610E+00
|
|
|
|
iter # 3 total cpu time : 34.0 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.327E-06
|
|
|
|
iter # 4 total cpu time : 34.1 secs av.it.: 4.1
|
|
thresh= 2.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.709E-09
|
|
|
|
iter # 5 total cpu time : 34.3 secs av.it.: 5.1
|
|
thresh= 5.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.675E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 34.4 secs av.it.: 3.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-07
|
|
|
|
iter # 2 total cpu time : 34.6 secs av.it.: 4.9
|
|
thresh= 3.355E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-08
|
|
|
|
iter # 3 total cpu time : 34.7 secs av.it.: 4.6
|
|
thresh= 1.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 34.9 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.245E-07
|
|
|
|
iter # 2 total cpu time : 35.0 secs av.it.: 5.5
|
|
thresh= 5.696E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.208E-08
|
|
|
|
iter # 3 total cpu time : 35.1 secs av.it.: 4.8
|
|
thresh= 1.099E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.403E-10
|
|
|
|
iter # 4 total cpu time : 35.3 secs av.it.: 4.8
|
|
thresh= 2.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.250000000 0.250000000 0.000000000
|
|
2 -0.250000000 -0.250000000 0.000000000
|
|
3 -0.250000000 0.250000000 0.000000000
|
|
4 0.250000000 -0.250000000 0.000000000
|
|
5 0.000000000 -0.250000000 -0.250000000
|
|
6 -0.250000000 0.000000000 -0.250000000
|
|
7 0.250000000 0.000000000 -0.250000000
|
|
8 -0.250000000 0.000000000 0.250000000
|
|
9 0.250000000 0.000000000 0.250000000
|
|
10 0.000000000 -0.250000000 0.250000000
|
|
11 0.000000000 0.250000000 -0.250000000
|
|
12 0.000000000 0.250000000 0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.250000000 0.250000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.022788 [THz] = 100.829351 [cm-1]
|
|
freq ( 2) = 3.330044 [THz] = 111.078304 [cm-1]
|
|
freq ( 3) = 5.522415 [THz] = 184.207921 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 100.8 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 111.1 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 184.2 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 0.0000000 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 10 216 216 45
|
|
Max 31 31 11 218 218 46
|
|
Sum 121 121 43 869 869 181
|
|
|
|
|
|
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= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
|
|
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
|
|
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
|
|
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
|
|
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
|
|
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
|
|
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
|
|
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
|
|
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
|
|
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
|
|
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
|
|
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
|
|
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
|
|
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
|
|
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
|
|
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
|
|
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
|
|
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
|
|
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
|
|
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
|
|
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
|
|
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
|
|
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
|
|
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
|
|
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
|
|
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
|
|
|
|
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 = 13.6
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-3.1905 21.1791 21.1791 21.1791 22.5559 22.5559
|
|
|
|
k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev):
|
|
|
|
-2.7432 16.7424 20.1788 20.1788 23.2673 24.1714
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev):
|
|
|
|
-1.4192 11.7921 19.3971 19.3971 22.9597 23.3426
|
|
|
|
k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev):
|
|
|
|
0.7472 7.4148 19.3063 19.3063 21.3010 21.3010
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
3.5959 3.8201 19.8996 19.8996 19.9675 19.9675
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev):
|
|
|
|
-2.5963 18.3809 18.3809 18.5807 21.4898 23.2598
|
|
|
|
k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev):
|
|
|
|
-1.5646 13.6745 17.3092 18.8466 20.1249 22.7024
|
|
|
|
k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev):
|
|
|
|
0.3184 9.1428 16.9626 17.6720 18.7359 24.8907
|
|
|
|
k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev):
|
|
|
|
3.0030 5.2356 16.0319 17.3393 19.1716 23.3119
|
|
|
|
k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev):
|
|
|
|
2.0232 6.4566 15.1468 18.4483 20.3702 22.4444
|
|
|
|
k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev):
|
|
|
|
-0.4008 10.5631 15.0570 20.2786 22.2917 22.3016
|
|
|
|
k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev):
|
|
|
|
-2.0061 14.8067 16.1745 22.3349 22.5311 23.9983
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev):
|
|
|
|
-0.8352 15.7883 15.9791 15.9791 16.6948 19.6305
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev):
|
|
|
|
0.7484 11.5552 13.9819 15.3797 16.8431 20.9945
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev):
|
|
|
|
3.1397 7.5222 12.0332 15.5077 17.2170 24.6967
|
|
|
|
k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev):
|
|
|
|
4.1106 6.2837 10.9030 16.3666 18.2368 26.3744
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev):
|
|
|
|
1.4600 9.5229 11.1704 17.9584 19.9899 25.7819
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev):
|
|
|
|
2.0191 10.9279 14.0595 14.5356 14.5356 18.2072
|
|
|
|
k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev):
|
|
|
|
4.0824 8.6644 10.5465 14.4188 15.7415 20.0602
|
|
|
|
k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev):
|
|
|
|
6.3730 6.8679 7.9529 15.0260 16.6758 24.2856
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
5.3322 6.6439 13.4761 14.0562 14.0562 17.6954
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev):
|
|
|
|
-0.2570 12.1642 13.7101 17.2559 20.6545 22.4777
|
|
|
|
k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev):
|
|
|
|
1.8823 8.4268 12.9754 15.1041 21.3116 23.4584
|
|
|
|
k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev):
|
|
|
|
4.6528 4.9627 13.3015 13.9658 21.8092 22.3648
|
|
|
|
k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev):
|
|
|
|
2.5825 10.5748 11.2912 12.4298 19.1119 21.2514
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev):
|
|
|
|
5.1677 7.3413 9.7861 12.0722 20.3586 24.5659
|
|
|
|
k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev):
|
|
|
|
4.2439 7.9410 9.5098 13.1695 21.6037 24.9640
|
|
|
|
k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev):
|
|
|
|
5.8512 7.2029 10.0444 11.7573 18.5864 20.8033
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
7.4162 7.4162 8.3730 9.6362 24.4638 24.4638
|
|
|
|
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 0.0000000 0.0000000 )
|
|
|
|
49 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 29 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, O_h (m-3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 1 irreducible representations
|
|
|
|
Representation 1 3 modes -T_1u G_15 G_4- To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 28.56s CPU 35.61s WALL
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = -1.3442E-24 8.1501E-37
|
|
Pert. # 2: Fermi energy shift (Ry) = 4.4806E-25 -1.2539E-36
|
|
Pert. # 3: Fermi energy shift (Ry) = 2.7831E-24 -1.8808E-37
|
|
|
|
iter # 1 total cpu time : 35.7 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-08
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = 1.9301E-24 -2.4489E-40
|
|
Pert. # 2: Fermi energy shift (Ry) = 3.9980E-24 -9.7958E-40
|
|
Pert. # 3: Fermi energy shift (Ry) = -2.1024E-24 -3.6734E-40
|
|
|
|
iter # 2 total cpu time : 35.8 secs av.it.: 5.6
|
|
thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = -2.5505E-24 -7.3468E-40
|
|
Pert. # 2: Fermi energy shift (Ry) = -2.8951E-24 0.0000E+00
|
|
Pert. # 3: Fermi energy shift (Ry) = 7.9271E-25 -1.2245E-39
|
|
|
|
iter # 3 total cpu time : 35.9 secs av.it.: 5.3
|
|
thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.554E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 0.172187 [THz] = 5.743551 [cm-1]
|
|
freq ( 2) = 0.172187 [THz] = 5.743551 [cm-1]
|
|
freq ( 3) = 0.172187 [THz] = 5.743551 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I
|
|
|
|
Calculation of q = 0.1250000 0.1250000 0.1250000
|
|
|
|
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= 240 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 = 13.8
|
|
|
|
total cpu time spent up to now is 20.8 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 = ( 0.1250000 0.1250000 0.1250000 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 240 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_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 30.34s CPU 37.74s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 37.9 secs av.it.: 4.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E+00
|
|
|
|
iter # 2 total cpu time : 38.0 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E+03
|
|
|
|
iter # 3 total cpu time : 38.1 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.908E-03
|
|
|
|
iter # 4 total cpu time : 38.1 secs av.it.: 1.9
|
|
thresh= 9.954E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.005E-08
|
|
|
|
iter # 5 total cpu time : 38.3 secs av.it.: 5.8
|
|
thresh= 2.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-06
|
|
|
|
iter # 6 total cpu time : 38.3 secs av.it.: 1.8
|
|
thresh= 1.296E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.152E-08
|
|
|
|
iter # 7 total cpu time : 38.4 secs av.it.: 3.8
|
|
thresh= 2.038E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-09
|
|
|
|
iter # 8 total cpu time : 38.5 secs av.it.: 3.2
|
|
thresh= 4.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.790E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 38.7 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-08
|
|
|
|
iter # 2 total cpu time : 38.9 secs av.it.: 5.9
|
|
thresh= 1.722E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-09
|
|
|
|
iter # 3 total cpu time : 39.1 secs av.it.: 5.7
|
|
thresh= 5.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 0.125000000 0.125000000 0.125000000
|
|
2 -0.125000000 0.125000000 -0.125000000
|
|
3 0.125000000 -0.125000000 -0.125000000
|
|
4 0.125000000 -0.125000000 0.125000000
|
|
5 -0.125000000 0.125000000 0.125000000
|
|
6 -0.125000000 -0.125000000 -0.125000000
|
|
7 -0.125000000 -0.125000000 0.125000000
|
|
8 0.125000000 0.125000000 -0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.125000000 0.125000000 0.125000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.899650 [THz] = 63.365514 [cm-1]
|
|
freq ( 2) = 1.899650 [THz] = 63.365514 [cm-1]
|
|
freq ( 3) = 3.437348 [THz] = 114.657580 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 63.4 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 114.7 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.2500000 0.2500000 0.2500000
|
|
|
|
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= 240 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 = 13.8
|
|
|
|
total cpu time spent up to now is 22.6 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 = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 240 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_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 33.01s CPU 40.95s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 41.1 secs av.it.: 4.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02
|
|
|
|
iter # 2 total cpu time : 41.2 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01
|
|
|
|
iter # 3 total cpu time : 41.3 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.175E-07
|
|
|
|
iter # 4 total cpu time : 41.4 secs av.it.: 5.2
|
|
thresh= 7.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-09
|
|
|
|
iter # 5 total cpu time : 41.5 secs av.it.: 5.5
|
|
thresh= 4.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.852E-09
|
|
|
|
iter # 6 total cpu time : 41.6 secs av.it.: 3.9
|
|
thresh= 6.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.639E-09
|
|
|
|
iter # 7 total cpu time : 41.6 secs av.it.: 4.1
|
|
thresh= 7.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.924E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 41.9 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-08
|
|
|
|
iter # 2 total cpu time : 42.1 secs av.it.: 6.0
|
|
thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09
|
|
|
|
iter # 3 total cpu time : 42.4 secs av.it.: 5.7
|
|
thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 0.250000000 0.250000000 0.250000000
|
|
2 -0.250000000 0.250000000 -0.250000000
|
|
3 0.250000000 -0.250000000 -0.250000000
|
|
4 0.250000000 -0.250000000 0.250000000
|
|
5 -0.250000000 0.250000000 0.250000000
|
|
6 -0.250000000 -0.250000000 -0.250000000
|
|
7 -0.250000000 -0.250000000 0.250000000
|
|
8 0.250000000 0.250000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.250000000 0.250000000 0.250000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.512898 [THz] = 117.177649 [cm-1]
|
|
freq ( 2) = 3.512898 [THz] = 117.177649 [cm-1]
|
|
freq ( 3) = 6.337256 [THz] = 211.388107 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 117.2 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.3750000 0.3750000 0.3750000
|
|
|
|
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 70
|
|
Max 31 31 14 218 218 71
|
|
Sum 121 121 55 869 869 283
|
|
|
|
|
|
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= 240 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 = 13.7
|
|
|
|
total cpu time spent up to now is 24.8 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 = ( 0.3750000 0.3750000 0.3750000 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 240 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_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 35.71s CPU 44.59s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 44.7 secs av.it.: 4.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-03
|
|
|
|
iter # 2 total cpu time : 44.8 secs av.it.: 5.2
|
|
thresh= 3.660E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.044E-03
|
|
|
|
iter # 3 total cpu time : 44.9 secs av.it.: 4.0
|
|
thresh= 9.510E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.139E-06
|
|
|
|
iter # 4 total cpu time : 45.0 secs av.it.: 5.6
|
|
thresh= 1.067E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.577E-09
|
|
|
|
iter # 5 total cpu time : 45.1 secs av.it.: 5.4
|
|
thresh= 9.261E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-10
|
|
|
|
iter # 6 total cpu time : 45.2 secs av.it.: 5.4
|
|
thresh= 1.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-10
|
|
|
|
iter # 7 total cpu time : 45.3 secs av.it.: 4.2
|
|
thresh= 1.070E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 45.5 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-08
|
|
|
|
iter # 2 total cpu time : 45.8 secs av.it.: 6.0
|
|
thresh= 1.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09
|
|
|
|
iter # 3 total cpu time : 46.0 secs av.it.: 5.7
|
|
thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 0.375000000 0.375000000 0.375000000
|
|
2 -0.375000000 0.375000000 -0.375000000
|
|
3 0.375000000 -0.375000000 -0.375000000
|
|
4 0.375000000 -0.375000000 0.375000000
|
|
5 -0.375000000 0.375000000 0.375000000
|
|
6 -0.375000000 -0.375000000 -0.375000000
|
|
7 -0.375000000 -0.375000000 0.375000000
|
|
8 0.375000000 0.375000000 -0.375000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.375000000 0.375000000 0.375000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.374772 [THz] = 145.926672 [cm-1]
|
|
freq ( 2) = 4.374772 [THz] = 145.926672 [cm-1]
|
|
freq ( 3) = 8.491881 [THz] = 283.258654 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 145.9 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 283.3 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.5000000 0.5000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
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= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.12Mb
|
|
|
|
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 = 13.7
|
|
|
|
total cpu time spent up to now is 25.9 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
|
|
|
|
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 ( 217 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 : 37.66s CPU 47.05s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 47.1 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04
|
|
|
|
iter # 2 total cpu time : 47.2 secs av.it.: 5.5
|
|
thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-04
|
|
|
|
iter # 3 total cpu time : 47.2 secs av.it.: 5.0
|
|
thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-09
|
|
|
|
iter # 4 total cpu time : 47.3 secs av.it.: 5.5
|
|
thresh= 7.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.939E-10
|
|
|
|
iter # 5 total cpu time : 47.4 secs av.it.: 5.1
|
|
thresh= 1.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.712E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 47.5 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.602E-08
|
|
|
|
iter # 2 total cpu time : 47.6 secs av.it.: 5.9
|
|
thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-09
|
|
|
|
iter # 3 total cpu time : 47.8 secs av.it.: 5.7
|
|
thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-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) = 4.438902 [THz] = 148.065820 [cm-1]
|
|
freq ( 2) = 4.438902 [THz] = 148.065820 [cm-1]
|
|
freq ( 3) = 9.422550 [THz] = 314.302429 [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'
|
|
|
|
init_run : 0.08s CPU 0.13s WALL ( 16 calls)
|
|
electrons : 17.41s CPU 21.33s WALL ( 16 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
potinit : 0.01s CPU 0.03s WALL ( 16 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 17.38s CPU 21.29s WALL ( 16 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.23s CPU 0.35s WALL ( 31031 calls)
|
|
cegterg : 16.26s CPU 19.81s WALL ( 3694 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 14.61s CPU 18.84s WALL ( 183475 calls)
|
|
g_psi : 0.04s CPU 0.09s WALL ( 47583 calls)
|
|
cdiaghg : 6.56s CPU 7.87s WALL ( 51112 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 14.32s CPU 18.48s WALL ( 183475 calls)
|
|
h_psi:calbec : 1.20s CPU 1.76s WALL ( 183475 calls)
|
|
vloc_psi : 12.22s CPU 15.60s WALL ( 183475 calls)
|
|
add_vuspsi : 0.40s CPU 0.50s WALL ( 183475 calls)
|
|
|
|
General routines
|
|
calbec : 1.80s CPU 2.57s WALL ( 351978 calls)
|
|
fft : 0.04s CPU 0.04s WALL ( 731 calls)
|
|
ffts : 0.09s CPU 0.11s WALL ( 5639 calls)
|
|
fftw : 12.81s CPU 16.54s WALL ( 1104740 calls)
|
|
davcio : 0.40s CPU 0.50s WALL ( 117832 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 5.40s CPU 7.68s WALL ( 1111110 calls)
|
|
|
|
PHONON : 38.21s CPU 47.77s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.06s CPU 0.06s WALL ( 17 calls)
|
|
phq_init : 0.24s CPU 0.30s WALL ( 17 calls)
|
|
|
|
phq_init : 0.24s CPU 0.30s WALL ( 17 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
init_us_1 : 0.03s CPU 0.03s WALL ( 17 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.15s CPU 0.19s WALL ( 17 calls)
|
|
phqscf : 15.56s CPU 20.94s WALL ( 17 calls)
|
|
dynmatrix : 0.03s CPU 0.05s WALL ( 17 calls)
|
|
|
|
phqscf : 15.56s CPU 20.94s WALL ( 17 calls)
|
|
solve_linter : 15.21s CPU 20.48s WALL ( 37 calls)
|
|
drhodv : 0.28s CPU 0.36s WALL ( 37 calls)
|
|
|
|
dynmat0 : 0.15s CPU 0.19s WALL ( 17 calls)
|
|
dynmat_us : 0.14s CPU 0.16s WALL ( 17 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
|
|
dynmat_us : 0.14s CPU 0.16s WALL ( 17 calls)
|
|
|
|
phqscf : 15.56s CPU 20.94s WALL ( 17 calls)
|
|
solve_linter : 15.21s CPU 20.48s WALL ( 37 calls)
|
|
|
|
solve_linter : 15.21s CPU 20.48s WALL ( 37 calls)
|
|
dvqpsi_us : 1.08s CPU 1.40s WALL ( 5424 calls)
|
|
ortho : 0.28s CPU 0.41s WALL ( 22993 calls)
|
|
cgsolve : 10.40s CPU 14.16s WALL ( 22993 calls)
|
|
incdrhoscf : 1.08s CPU 1.49s WALL ( 22993 calls)
|
|
vpsifft : 0.84s CPU 1.19s WALL ( 17569 calls)
|
|
dv_of_drho : 0.04s CPU 0.04s WALL ( 209 calls)
|
|
mix_pot : 0.01s CPU 0.03s WALL ( 162 calls)
|
|
ef_shift : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
localdos : 0.01s CPU 0.00s WALL ( 2 calls)
|
|
psymdvscf : 0.42s CPU 0.44s WALL ( 162 calls)
|
|
|
|
dvqpsi_us : 1.08s CPU 1.40s WALL ( 5424 calls)
|
|
dvqpsi_us_on : 0.12s CPU 0.14s WALL ( 5424 calls)
|
|
|
|
cgsolve : 10.40s CPU 14.16s WALL ( 22993 calls)
|
|
ch_psi : 9.22s CPU 12.47s WALL ( 128669 calls)
|
|
|
|
ch_psi : 9.22s CPU 12.47s WALL ( 128669 calls)
|
|
h_psi : 14.61s CPU 18.84s WALL ( 183475 calls)
|
|
last : 1.35s CPU 2.11s WALL ( 128669 calls)
|
|
|
|
h_psi : 14.61s CPU 18.84s WALL ( 183475 calls)
|
|
add_vuspsi : 0.40s CPU 0.50s WALL ( 183475 calls)
|
|
|
|
incdrhoscf : 1.08s CPU 1.49s WALL ( 22993 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 1.80s CPU 2.57s WALL ( 351978 calls)
|
|
fft : 0.04s CPU 0.04s WALL ( 731 calls)
|
|
ffts : 0.09s CPU 0.11s WALL ( 5639 calls)
|
|
fftw : 12.81s CPU 16.54s WALL ( 1104740 calls)
|
|
davcio : 0.40s CPU 0.50s WALL ( 117832 calls)
|
|
write_rec : 0.22s CPU 0.33s WALL ( 199 calls)
|
|
|
|
|
|
PHONON : 38.21s CPU 47.77s WALL
|
|
|
|
|
|
This run was terminated on: 16:45:34 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|