mirror of https://gitlab.com/QEF/q-e.git
2403 lines
84 KiB
Plaintext
2403 lines
84 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:30
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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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path-images division: nimage = 2
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R & G space division: proc/nbgrp/npool/nimage = 2
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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/al.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 21 434 434 90
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Max 61 61 22 435 435 91
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Sum 121 121 43 869 869 181
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Image parallelization. There are 2 images and 37 representations
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The estimated total work is 480 self-consistent (scf) runs
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I am image number 0 and my work is about 244 scf runs. I calculate:
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q point number 1, representations:
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0 1
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q point number 2, representations:
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0 1 2
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q point number 3, representations:
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0 1 2
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q point number 4, representations:
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0 1 2
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q point number 5, representations:
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0 1 2
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q point number 6, representations:
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0 1 2 3
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q point number 7, representations:
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0 1 2
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q point number 8, representations:
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0 1 2 3
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q point number 9, representations:
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0 1 2
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q point number 10, representations:
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0 1
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Calculation of q = 0.0000000 0.0000000 0.0000000
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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 ( 435 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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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, 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 : 0.30s CPU 0.32s 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) = -8.2718E-24 1.2539E-37
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Pert. # 2: Fermi energy shift (Ry) = 5.2388E-24 1.0971E-37
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Pert. # 3: Fermi energy shift (Ry) = 2.6194E-24 -4.3885E-37
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iter # 1 total cpu time : 0.4 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08
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Pert. # 1: Fermi energy shift (Ry) = -1.6544E-24 3.6734E-40
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Pert. # 2: Fermi energy shift (Ry) = 4.6874E-24 -9.1835E-40
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Pert. # 3: Fermi energy shift (Ry) = -4.1359E-24 6.1224E-40
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iter # 2 total cpu time : 0.5 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) = -3.3087E-24 5.8162E-40
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Pert. # 2: Fermi energy shift (Ry) = 4.1359E-24 3.6734E-40
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Pert. # 3: Fermi energy shift (Ry) = -6.3417E-24 5.5101E-40
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iter # 3 total cpu time : 0.6 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) = 0.171792 [THz] = 5.730349 [cm-1]
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freq ( 2) = 0.171792 [THz] = 5.730349 [cm-1]
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freq ( 3) = 0.171792 [THz] = 5.730349 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I
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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 60 60 27 434 434 129
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Max 61 61 28 435 435 130
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Sum 121 121 55 869 869 259
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 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 > 0.22MB
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Estimated total allocated dynamical RAM > 0.43MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/al.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 1.2 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 al.save
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.2500000 0.0000000 0.0000000 )
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8 Sym.Ops. (no q -> -q+G )
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G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_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 : 1.99s CPU 2.11s 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 : 2.3 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 : 2.4 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= 3.224E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.618E-09
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iter # 5 total cpu time : 2.5 secs av.it.: 6.0
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thresh= 4.022E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.313E-10
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iter # 6 total cpu time : 2.6 secs av.it.: 4.7
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thresh= 2.704E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.981E-08
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iter # 7 total cpu time : 2.7 secs av.it.: 2.2
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thresh= 1.995E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-11
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 2.8 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 : 3.0 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 : 3.2 secs av.it.: 5.6
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thresh= 5.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.518E-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) = 2.295395 [THz] = 76.566129 [cm-1]
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freq ( 2) = 2.295395 [THz] = 76.566129 [cm-1]
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freq ( 3) = 4.004705 [THz] = 133.582571 [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) = 133.6 [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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 27 434 434 129
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Max 61 61 28 435 435 130
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Sum 121 121 55 869 869 259
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.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 2.7 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 al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 0.0000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 4.34s CPU 4.72s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.8 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
|
|
|
|
iter # 2 total cpu time : 4.9 secs av.it.: 4.5
|
|
thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
|
|
|
|
iter # 3 total cpu time : 5.0 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.885E-08
|
|
|
|
iter # 4 total cpu time : 5.1 secs av.it.: 5.5
|
|
thresh= 2.426E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.249E-09
|
|
|
|
iter # 5 total cpu time : 5.1 secs av.it.: 4.9
|
|
thresh= 4.743E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-10
|
|
|
|
iter # 6 total cpu time : 5.2 secs av.it.: 4.3
|
|
thresh= 1.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.222E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.4 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.924E-08
|
|
|
|
iter # 2 total cpu time : 5.6 secs av.it.: 6.0
|
|
thresh= 2.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-09
|
|
|
|
iter # 3 total cpu time : 5.8 secs av.it.: 5.5
|
|
thresh= 5.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-10
|
|
|
|
iter # 4 total cpu time : 5.9 secs av.it.: 5.3
|
|
thresh= 1.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-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) = 4.200425 [THz] = 140.111088 [cm-1]
|
|
freq ( 2) = 4.200425 [THz] = 140.111088 [cm-1]
|
|
freq ( 3) = 6.478473 [THz] = 216.098606 [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 60 60 27 434 434 141
|
|
Max 61 61 28 435 435 142
|
|
Sum 121 121 55 869 869 283
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.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 4.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.7500000 0.0000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 6.80s CPU 7.45s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.5 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-04
|
|
|
|
iter # 2 total cpu time : 7.6 secs av.it.: 4.9
|
|
thresh= 2.029E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-03
|
|
|
|
iter # 3 total cpu time : 7.7 secs av.it.: 4.2
|
|
thresh= 3.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-08
|
|
|
|
iter # 4 total cpu time : 7.8 secs av.it.: 5.6
|
|
thresh= 1.947E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-09
|
|
|
|
iter # 5 total cpu time : 7.9 secs av.it.: 5.1
|
|
thresh= 3.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.800E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 8.1 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-07
|
|
|
|
iter # 2 total cpu time : 8.3 secs av.it.: 6.0
|
|
thresh= 4.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09
|
|
|
|
iter # 3 total cpu time : 8.4 secs av.it.: 5.4
|
|
thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.160E-10
|
|
|
|
iter # 4 total cpu time : 8.6 secs av.it.: 5.4
|
|
thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-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) = 5.476312 [THz] = 182.670089 [cm-1]
|
|
freq ( 2) = 5.476312 [THz] = 182.670089 [cm-1]
|
|
freq ( 3) = 8.602178 [THz] = 286.937782 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.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 5.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_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 : 8.68s CPU 9.53s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.6 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
|
|
|
|
iter # 2 total cpu time : 9.6 secs av.it.: 5.1
|
|
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
|
|
|
|
iter # 3 total cpu time : 9.7 secs av.it.: 4.9
|
|
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09
|
|
|
|
iter # 4 total cpu time : 9.7 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 : 9.9 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-07
|
|
|
|
iter # 2 total cpu time : 10.0 secs av.it.: 5.9
|
|
thresh= 5.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.915E-09
|
|
|
|
iter # 3 total cpu time : 10.1 secs av.it.: 5.6
|
|
thresh= 6.257E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-10
|
|
|
|
iter # 4 total cpu time : 10.2 secs av.it.: 5.3
|
|
thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-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) = 6.062755 [THz] = 202.231743 [cm-1]
|
|
freq ( 2) = 6.062755 [THz] = 202.231743 [cm-1]
|
|
freq ( 3) = 9.881079 [THz] = 329.597334 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.2
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.2500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 11.75s CPU 12.82s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.0 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06
|
|
|
|
iter # 2 total cpu time : 13.2 secs av.it.: 5.6
|
|
thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.620E-07
|
|
|
|
iter # 3 total cpu time : 13.3 secs av.it.: 5.4
|
|
thresh= 9.284E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-08
|
|
|
|
iter # 4 total cpu time : 13.5 secs av.it.: 5.4
|
|
thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10
|
|
|
|
iter # 5 total cpu time : 13.6 secs av.it.: 5.3
|
|
thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.8 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05
|
|
|
|
iter # 2 total cpu time : 14.0 secs av.it.: 5.2
|
|
thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05
|
|
|
|
iter # 3 total cpu time : 14.2 secs av.it.: 5.0
|
|
thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-09
|
|
|
|
iter # 4 total cpu time : 14.3 secs av.it.: 5.2
|
|
thresh= 6.731E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 14.5 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06
|
|
|
|
iter # 2 total cpu time : 14.7 secs av.it.: 5.3
|
|
thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07
|
|
|
|
iter # 3 total cpu time : 14.8 secs av.it.: 5.2
|
|
thresh= 4.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09
|
|
|
|
iter # 4 total cpu time : 15.0 secs av.it.: 5.2
|
|
thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.269E-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) = 6.481377 [THz] = 216.195467 [cm-1]
|
|
freq ( 2) = 6.670031 [THz] = 222.488274 [cm-1]
|
|
freq ( 3) = 8.841775 [THz] = 294.929884 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.3
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.5000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -B_2 X_3 W_2 To be done
|
|
|
|
Representation 2 2 modes -E X_5 W_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 15.08s CPU 16.49s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 16.6 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.362E-06
|
|
|
|
iter # 2 total cpu time : 16.7 secs av.it.: 5.5
|
|
thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06
|
|
|
|
iter # 3 total cpu time : 16.8 secs av.it.: 5.4
|
|
thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09
|
|
|
|
iter # 4 total cpu time : 16.9 secs av.it.: 5.3
|
|
thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.830E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.0 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.832E-06
|
|
|
|
iter # 2 total cpu time : 17.2 secs av.it.: 6.0
|
|
thresh= 2.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-06
|
|
|
|
iter # 3 total cpu time : 17.4 secs av.it.: 5.8
|
|
thresh= 1.013E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.296E-10
|
|
|
|
iter # 4 total cpu time : 17.6 secs av.it.: 5.7
|
|
thresh= 3.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-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) = 6.453909 [THz] = 215.279215 [cm-1]
|
|
freq ( 2) = 7.608237 [THz] = 253.783484 [cm-1]
|
|
freq ( 3) = 7.608237 [THz] = 253.783484 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.2
|
|
|
|
total cpu time spent up to now is 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 al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.7500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 18.69s CPU 20.35s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.5 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06
|
|
|
|
iter # 2 total cpu time : 20.7 secs av.it.: 5.6
|
|
thresh= 2.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.622E-07
|
|
|
|
iter # 3 total cpu time : 20.8 secs av.it.: 5.4
|
|
thresh= 9.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-08
|
|
|
|
iter # 4 total cpu time : 21.0 secs av.it.: 5.4
|
|
thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10
|
|
|
|
iter # 5 total cpu time : 21.2 secs av.it.: 5.3
|
|
thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 21.3 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06
|
|
|
|
iter # 2 total cpu time : 21.5 secs av.it.: 5.3
|
|
thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07
|
|
|
|
iter # 3 total cpu time : 21.7 secs av.it.: 5.2
|
|
thresh= 4.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09
|
|
|
|
iter # 4 total cpu time : 21.8 secs av.it.: 5.2
|
|
thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.0 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05
|
|
|
|
iter # 2 total cpu time : 22.2 secs av.it.: 5.2
|
|
thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05
|
|
|
|
iter # 3 total cpu time : 22.3 secs av.it.: 5.0
|
|
thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-09
|
|
|
|
iter # 4 total cpu time : 22.5 secs av.it.: 5.2
|
|
thresh= 6.730E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.989E-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) = 6.481362 [THz] = 216.194975 [cm-1]
|
|
freq ( 2) = 6.670012 [THz] = 222.487636 [cm-1]
|
|
freq ( 3) = 8.841733 [THz] = 294.928453 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 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 > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.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 = 13.1
|
|
|
|
total cpu time spent up to now is 12.9 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 al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 1.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 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:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_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 : 21.56s CPU 23.54s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 23.6 secs av.it.: 3.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
|
|
|
|
iter # 2 total cpu time : 23.7 secs av.it.: 5.1
|
|
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
|
|
|
|
iter # 3 total cpu time : 23.7 secs av.it.: 4.9
|
|
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09
|
|
|
|
iter # 4 total cpu time : 23.8 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 : 23.9 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-07
|
|
|
|
iter # 2 total cpu time : 24.1 secs av.it.: 5.9
|
|
thresh= 5.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.908E-09
|
|
|
|
iter # 3 total cpu time : 24.2 secs av.it.: 5.6
|
|
thresh= 6.251E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.692E-10
|
|
|
|
iter # 4 total cpu time : 24.3 secs av.it.: 5.4
|
|
thresh= 1.921E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.671E-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) = 6.062728 [THz] = 202.230827 [cm-1]
|
|
freq ( 2) = 6.062728 [THz] = 202.230827 [cm-1]
|
|
freq ( 3) = 9.881073 [THz] = 329.597120 [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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.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 15.3 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 al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.7500000 0.7500000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 Not done in this run
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 Not done in this run
|
|
|
|
Compute atoms: 1,
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 24.80s CPU 27.01s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 27.2 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-05
|
|
|
|
iter # 2 total cpu time : 27.3 secs av.it.: 5.5
|
|
thresh= 4.576E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-06
|
|
|
|
iter # 3 total cpu time : 27.5 secs av.it.: 5.3
|
|
thresh= 2.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-09
|
|
|
|
iter # 4 total cpu time : 27.6 secs av.it.: 5.7
|
|
thresh= 7.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.542E-10
|
|
|
|
iter # 5 total cpu time : 27.8 secs av.it.: 5.5
|
|
thresh= 2.746E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Not diagonalizing because representation 2 is not done
|
|
|
|
init_run : 0.08s CPU 0.09s WALL ( 9 calls)
|
|
electrons : 11.57s CPU 12.29s WALL ( 9 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 9 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 11.55s CPU 12.27s WALL ( 9 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.30s CPU 0.28s WALL ( 15973 calls)
|
|
cegterg : 10.75s CPU 11.40s WALL ( 2081 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 10.32s CPU 11.71s WALL ( 98185 calls)
|
|
g_psi : 0.07s CPU 0.07s WALL ( 26566 calls)
|
|
cdiaghg : 3.53s CPU 3.81s WALL ( 28560 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 10.12s CPU 11.51s WALL ( 98185 calls)
|
|
h_psi:calbec : 0.59s CPU 0.65s WALL ( 98185 calls)
|
|
vloc_psi : 9.02s CPU 10.24s WALL ( 98185 calls)
|
|
add_vuspsi : 0.29s CPU 0.33s WALL ( 98185 calls)
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 0.92s WALL ( 187018 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 406 calls)
|
|
ffts : 0.05s CPU 0.06s WALL ( 2862 calls)
|
|
fftw : 9.22s CPU 10.51s WALL ( 595044 calls)
|
|
davcio : 0.27s CPU 0.29s WALL ( 60425 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.50s CPU 2.81s WALL ( 598312 calls)
|
|
|
|
PHONON : 25.44s CPU 27.81s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.03s WALL ( 10 calls)
|
|
phq_init : 0.16s CPU 0.20s WALL ( 10 calls)
|
|
|
|
phq_init : 0.16s CPU 0.20s WALL ( 10 calls)
|
|
init_vloc : 0.01s CPU 0.00s WALL ( 10 calls)
|
|
init_us_1 : 0.02s CPU 0.03s WALL ( 10 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.10s CPU 0.11s WALL ( 10 calls)
|
|
phqscf : 9.82s CPU 11.37s WALL ( 10 calls)
|
|
dynmatrix : 0.02s CPU 0.02s WALL ( 10 calls)
|
|
|
|
phqscf : 9.82s CPU 11.37s WALL ( 10 calls)
|
|
solve_linter : 9.61s CPU 11.14s WALL ( 20 calls)
|
|
drhodv : 0.17s CPU 0.18s WALL ( 20 calls)
|
|
|
|
dynmat0 : 0.10s CPU 0.11s WALL ( 10 calls)
|
|
dynmat_us : 0.09s CPU 0.10s WALL ( 10 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
dynmat_us : 0.09s CPU 0.10s WALL ( 10 calls)
|
|
|
|
phqscf : 9.82s CPU 11.37s WALL ( 10 calls)
|
|
solve_linter : 9.61s CPU 11.14s WALL ( 20 calls)
|
|
|
|
solve_linter : 9.61s CPU 11.14s WALL ( 20 calls)
|
|
dvqpsi_us : 0.85s CPU 0.89s WALL ( 2750 calls)
|
|
ortho : 0.13s CPU 0.16s WALL ( 11805 calls)
|
|
cgsolve : 6.32s CPU 7.39s WALL ( 11805 calls)
|
|
incdrhoscf : 0.82s CPU 0.95s WALL ( 11805 calls)
|
|
vpsifft : 0.58s CPU 0.77s WALL ( 9055 calls)
|
|
dv_of_drho : 0.01s CPU 0.01s WALL ( 116 calls)
|
|
mix_pot : 0.04s CPU 0.02s WALL ( 87 calls)
|
|
ef_shift : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
localdos : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
psymdvscf : 0.25s CPU 0.25s WALL ( 87 calls)
|
|
|
|
dvqpsi_us : 0.85s CPU 0.89s WALL ( 2750 calls)
|
|
dvqpsi_us_on : 0.08s CPU 0.08s WALL ( 2750 calls)
|
|
|
|
cgsolve : 6.32s CPU 7.39s WALL ( 11805 calls)
|
|
ch_psi : 5.81s CPU 6.80s WALL ( 67544 calls)
|
|
|
|
ch_psi : 5.81s CPU 6.80s WALL ( 67544 calls)
|
|
h_psi : 10.32s CPU 11.71s WALL ( 98185 calls)
|
|
last : 0.67s CPU 0.77s WALL ( 67544 calls)
|
|
|
|
h_psi : 10.32s CPU 11.71s WALL ( 98185 calls)
|
|
add_vuspsi : 0.29s CPU 0.33s WALL ( 98185 calls)
|
|
|
|
incdrhoscf : 0.82s CPU 0.95s WALL ( 11805 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 0.92s WALL ( 187018 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 406 calls)
|
|
ffts : 0.05s CPU 0.06s WALL ( 2862 calls)
|
|
fftw : 9.22s CPU 10.51s WALL ( 595044 calls)
|
|
davcio : 0.27s CPU 0.29s WALL ( 60425 calls)
|
|
write_rec : 0.14s CPU 0.17s WALL ( 107 calls)
|
|
|
|
|
|
PHONON : 25.44s CPU 27.81s WALL
|
|
|
|
|
|
This run was terminated on: 14:36:58 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|