mirror of https://gitlab.com/QEF/q-e.git
320 lines
13 KiB
Plaintext
320 lines
13 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 6: 0
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading data from directory:
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/home/sponce/program/espresso/test-suite/..//tempdir/silicon.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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 253 253 85 2733 2733 531
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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) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 18.0000 Ry
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charge density cut-off = 72.0000 Ry
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convergence threshold = 1.0E-14
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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)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )
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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 = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 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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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2g G_25' G_5+ To be done
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Representation 2 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 : 0.40s CPU 0.18s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 1.8 secs av.it.: 5.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.876E-07
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iter # 2 total cpu time : 2.6 secs av.it.: 9.3
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thresh= 9.421E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.365E-08
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iter # 3 total cpu time : 3.5 secs av.it.: 9.2
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thresh= 1.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.539E-10
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iter # 4 total cpu time : 4.2 secs av.it.: 9.3
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thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-12
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iter # 5 total cpu time : 4.9 secs av.it.: 9.0
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thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 13.806375297 -0.000000000 0.000000000 )
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( -0.000000000 13.806375297 0.000000000 )
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( 0.000000000 0.000000000 13.806375297 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.07568 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07568 -0.00000 )
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Ez ( 0.00000 0.00000 -0.07568 )
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atom 2 Si
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Ex ( -0.07568 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07568 0.00000 )
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Ez ( 0.00000 0.00000 -0.07568 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 5.6 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.896E-07
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iter # 2 total cpu time : 6.3 secs av.it.: 9.7
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thresh= 4.355E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.292E-09
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iter # 3 total cpu time : 7.2 secs av.it.: 9.6
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thresh= 5.737E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.331E-11
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iter # 4 total cpu time : 8.2 secs av.it.: 8.8
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thresh= 5.772E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-14
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iter # 5 total cpu time : 9.1 secs av.it.: 9.5
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thresh= 1.789E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 9.6 secs av.it.: 4.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07
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iter # 2 total cpu time : 10.4 secs av.it.: 9.4
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thresh= 3.650E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.760E-09
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iter # 3 total cpu time : 11.3 secs av.it.: 9.4
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thresh= 6.899E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.397E-11
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iter # 4 total cpu time : 12.0 secs av.it.: 9.3
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thresh= 6.631E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.834E-14
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iter # 5 total cpu time : 13.0 secs av.it.: 9.5
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thresh= 3.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-15
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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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Dielectric constant in cartesian axis
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( 13.806375297 -0.000000000 0.000000000 )
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( -0.000000000 13.806375297 0.000000000 )
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( 0.000000000 0.000000000 13.806375297 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.07568 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07568 -0.00000 )
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Ez ( 0.00000 0.00000 -0.07568 )
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atom 2 Si
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Ex ( -0.07568 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07568 0.00000 )
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Ez ( 0.00000 0.00000 -0.07568 )
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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) = 0.098526 [THz] = 3.286472 [cm-1]
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freq ( 2) = 0.098526 [THz] = 3.286472 [cm-1]
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freq ( 3) = 0.098526 [THz] = 3.286472 [cm-1]
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freq ( 4) = 15.294129 [THz] = 510.157229 [cm-1]
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freq ( 5) = 15.294129 [THz] = 510.157229 [cm-1]
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freq ( 6) = 15.294129 [THz] = 510.157229 [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) = 3.3 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R
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PHONON : 31.79s CPU 13.03s WALL
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INITIALIZATION:
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phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.11s CPU 0.04s WALL ( 1 calls)
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phq_init : 0.11s CPU 0.04s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_1 : 0.02s CPU 0.01s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 11.60s CPU 4.76s WALL ( 1 calls)
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dielec : 0.01s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.40s CPU 0.15s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.06s CPU 0.02s WALL ( 1 calls)
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phqscf : 19.36s CPU 7.93s WALL ( 1 calls)
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dynmatrix : 0.01s CPU 0.00s WALL ( 1 calls)
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phqscf : 19.36s CPU 7.93s WALL ( 1 calls)
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solve_linter : 19.31s CPU 7.92s WALL ( 2 calls)
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drhodv : 0.04s CPU 0.01s WALL ( 2 calls)
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dynmat0 : 0.06s CPU 0.02s WALL ( 1 calls)
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dynmat_us : 0.04s CPU 0.01s WALL ( 1 calls)
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d2ionq : 0.02s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.04s CPU 0.01s WALL ( 1 calls)
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phqscf : 19.36s CPU 7.93s WALL ( 1 calls)
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solve_linter : 19.31s CPU 7.92s WALL ( 2 calls)
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solve_linter : 19.31s CPU 7.92s WALL ( 2 calls)
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dvqpsi_us : 0.82s CPU 0.30s WALL ( 120 calls)
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ortho : 0.02s CPU 0.01s WALL ( 480 calls)
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cgsolve : 25.04s CPU 10.38s WALL ( 480 calls)
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incdrhoscf : 2.10s CPU 0.80s WALL ( 450 calls)
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vpsifft : 1.12s CPU 0.42s WALL ( 240 calls)
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dv_of_drho : 0.14s CPU 0.06s WALL ( 45 calls)
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mix_pot : 0.03s CPU 0.02s WALL ( 15 calls)
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psymdvscf : 1.05s CPU 0.41s WALL ( 10 calls)
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dvqpsi_us : 0.82s CPU 0.30s WALL ( 120 calls)
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dvqpsi_us_on : 0.11s CPU 0.04s WALL ( 120 calls)
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cgsolve : 25.04s CPU 10.38s WALL ( 480 calls)
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ch_psi : 21.40s CPU 8.46s WALL ( 5023 calls)
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ch_psi : 21.40s CPU 8.46s WALL ( 5023 calls)
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h_psi : 20.50s CPU 8.09s WALL ( 5023 calls)
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last : 0.61s CPU 0.25s WALL ( 5023 calls)
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h_psi : 20.50s CPU 8.09s WALL ( 5023 calls)
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add_vuspsi : 0.18s CPU 0.08s WALL ( 5023 calls)
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incdrhoscf : 2.10s CPU 0.80s WALL ( 450 calls)
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General routines
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calbec : 0.38s CPU 0.16s WALL ( 10416 calls)
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fft : 0.10s CPU 0.05s WALL ( 139 calls)
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ffts : 0.12s CPU 0.04s WALL ( 132 calls)
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fftw : 22.75s CPU 8.87s WALL ( 43902 calls)
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davcio : 0.06s CPU 0.03s WALL ( 1878 calls)
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write_rec : 0.05s CPU 0.02s WALL ( 17 calls)
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PHONON : 31.79s CPU 13.03s WALL
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This run was terminated on: 15: 6:13 11Jan2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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