mirror of https://gitlab.com/QEF/q-e.git
318 lines
11 KiB
Plaintext
318 lines
11 KiB
Plaintext
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Program PHONON v.4.1a starts ...
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Today is 10Jul2009 at 17: 9:51
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Parallel version (MPI)
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Number of processors in use: 1
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Ultrasoft (Vanderbilt) Pseudopotentials
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Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 24 301 3383 24 301 3383 91 561
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.3500 a.u.
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unit-cell volume = 277.1795 (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 = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBX PBC (1434)
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Non magnetic calculation with spin-orbit
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celldm(1)= 10.35000 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 a_0)
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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/a_0)
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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 (a_0 units)
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1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0855 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 = 217.0756 ( 3383 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
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PseudoPot. # 1 for Si read from file Si.rel-pbe-rrkj.UPF
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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 1141 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 1
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Electric field:
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Dielectric constant
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Born effective charges
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Representation 2 3 modes -T_2g G_25' G_5+ To be done
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PHONON : 0.64s CPU time, 0.66s wall time
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Alpha used in Ewald sum = 0.8000
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Electric Fields Calculation
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iter # 1 total cpu time : 3.2 secs av.it.: 5.8
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thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-07
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iter # 2 total cpu time : 4.6 secs av.it.: 10.8
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thresh= 0.173E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-08
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iter # 3 total cpu time : 5.9 secs av.it.: 10.5
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thresh= 0.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-09
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iter # 4 total cpu time : 7.2 secs av.it.: 10.3
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thresh= 0.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.865E-12
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iter # 5 total cpu time : 8.6 secs av.it.: 10.3
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thresh= 0.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-14
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iter # 6 total cpu time : 9.9 secs av.it.: 9.8
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thresh= 0.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.900E-16
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iter # 7 total cpu time : 11.2 secs av.it.: 10.3
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thresh= 0.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-18
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 23.239731235 0.000000000 0.000000000 )
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( 0.000000000 23.239731235 0.000000000 )
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( 0.000000000 0.000000000 23.239731235 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -1.07989 0.00000 0.00000 )
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Ey ( 0.00000 -1.07989 0.00000 )
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Ez ( 0.00000 0.00000 -1.07989 )
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atom 2 Si
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Ex ( -1.07989 0.00000 0.00000 )
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Ey ( 0.00000 -1.07989 0.00000 )
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Ez ( 0.00000 0.00000 -1.07989 )
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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 : 12.2 secs av.it.: 4.7
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thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-08
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iter # 2 total cpu time : 13.5 secs av.it.: 10.5
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thresh= 0.700E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.234E-09
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iter # 3 total cpu time : 14.8 secs av.it.: 10.3
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thresh= 0.153E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-10
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iter # 4 total cpu time : 16.1 secs av.it.: 9.7
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thresh= 0.335E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.514E-14
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iter # 5 total cpu time : 17.5 secs av.it.: 10.5
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thresh= 0.717E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.785E-16
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iter # 6 total cpu time : 18.8 secs av.it.: 10.3
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thresh= 0.886E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-17
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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 : 19.6 secs av.it.: 4.7
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thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.687E-08
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iter # 2 total cpu time : 21.0 secs av.it.: 10.7
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thresh= 0.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-09
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iter # 3 total cpu time : 22.3 secs av.it.: 10.5
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thresh= 0.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.980E-11
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iter # 4 total cpu time : 23.6 secs av.it.: 9.7
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thresh= 0.313E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-14
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iter # 5 total cpu time : 25.0 secs av.it.: 10.5
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thresh= 0.539E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-15
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iter # 6 total cpu time : 26.3 secs av.it.: 10.3
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thresh= 0.107E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-17
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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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( 23.23973 0.00000 0.00000 )
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( 0.00000 23.23973 0.00000 )
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( 0.00000 0.00000 23.23973 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -1.07989 0.00000 0.00000 )
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Ey ( 0.00000 -1.07989 0.00000 )
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Ez ( 0.00000 0.00000 -1.07989 )
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atom 2 Si
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Ex ( -1.07989 0.00000 0.00000 )
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Ey ( 0.00000 -1.07989 0.00000 )
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Ez ( 0.00000 0.00000 -1.07989 )
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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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omega( 1) = 0.307521 [THz] = 10.257862 [cm-1]
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omega( 2) = 0.307521 [THz] = 10.257862 [cm-1]
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omega( 3) = 0.307521 [THz] = 10.257862 [cm-1]
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omega( 4) = 15.082831 [THz] = 503.112430 [cm-1]
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omega( 5) = 15.082831 [THz] = 503.112430 [cm-1]
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omega( 6) = 15.082831 [THz] = 503.112430 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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omega( 1 - 3) = 10.3 [cm-1] --> T_1u G_15 G_4- I
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omega( 4 - 6) = 503.1 [cm-1] --> T_2g G_25' G_5+ R
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**************************************************************************
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PWSCF : 25.83s CPU
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Called by init_run:
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Called by electrons:
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v_of_rho : 0.02s CPU
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Called by c_bands:
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init_us_2 : 0.01s CPU ( 48 calls, 0.000 s avg)
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Called by *egterg:
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Called by h_psi:
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add_vuspsi : 0.19s CPU ( 1345 calls, 0.000 s avg)
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General routines
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calbec : 0.38s CPU ( 2764 calls, 0.000 s avg)
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cft3s : 19.32s CPU ( 47784 calls, 0.000 s avg)
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davcio : 0.01s CPU ( 566 calls, 0.000 s avg)
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Parallel routines
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PHONON : 26.33s CPU time, 29.40s wall time
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INITIALIZATION:
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phq_setup : 0.06s CPU
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phq_init : 0.07s CPU
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phq_init : 0.07s CPU
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init_vloc : 0.00s CPU
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init_us_1 : 0.09s CPU
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 10.53s CPU
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dielec : 0.00s CPU
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zstar_eu : 0.21s CPU
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DYNAMICAL MATRIX:
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dynmat0 : 0.01s CPU
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phqscf : 14.93s CPU
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dynmatrix : 0.00s CPU
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phqscf : 14.93s CPU
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solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg)
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drhodv : 0.02s CPU ( 2 calls, 0.010 s avg)
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dynmat0 : 0.01s CPU
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dynmat_us : 0.01s CPU
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d2ionq : 0.00s CPU
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dynmat_us : 0.01s CPU
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phqscf : 14.93s CPU
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solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg)
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solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg)
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dvqpsi_us : 0.40s CPU ( 24 calls, 0.017 s avg)
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ortho : 0.04s CPU ( 120 calls, 0.000 s avg)
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cgsolve : 19.30s CPU ( 120 calls, 0.161 s avg)
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incdrhoscf : 1.56s CPU ( 114 calls, 0.014 s avg)
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vpsifft : 0.91s CPU ( 60 calls, 0.015 s avg)
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dv_of_drho : 0.77s CPU ( 57 calls, 0.014 s avg)
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mix_pot : 0.36s CPU ( 19 calls, 0.019 s avg)
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psymdvscf : 0.95s CPU ( 12 calls, 0.079 s avg)
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dvqpsi_us : 0.40s CPU ( 24 calls, 0.017 s avg)
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dvqpsi_us_on : 0.02s CPU ( 24 calls, 0.001 s avg)
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cgsolve : 19.30s CPU ( 120 calls, 0.161 s avg)
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ch_psi : 19.11s CPU ( 1345 calls, 0.014 s avg)
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ch_psi : 19.11s CPU ( 1345 calls, 0.014 s avg)
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h_psiq : 18.45s CPU ( 1345 calls, 0.014 s avg)
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last : 0.63s CPU ( 1345 calls, 0.000 s avg)
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h_psiq : 18.45s CPU ( 1345 calls, 0.014 s avg)
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firstfft : 7.86s CPU ( 9904 calls, 0.001 s avg)
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secondfft : 8.65s CPU ( 9904 calls, 0.001 s avg)
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add_vuspsi : 0.19s CPU ( 1345 calls, 0.000 s avg)
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incdrhoscf : 1.56s CPU ( 114 calls, 0.014 s avg)
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General routines
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calbec : 0.38s CPU ( 2764 calls, 0.000 s avg)
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cft3s : 19.32s CPU ( 47784 calls, 0.000 s avg)
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davcio : 0.01s CPU ( 566 calls, 0.000 s avg)
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write_rec : 0.10s CPU ( 21 calls, 0.005 s avg)
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