2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:30: 2
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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2007-08-03 23:47:44 +08:00
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Current dimensions of program pwscf are:
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2007-12-04 00:29:30 +08:00
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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2007-08-03 23:47:44 +08:00
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gamma-point specific algorithms are used
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bravais-lattice index = 14
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 2801.4282 (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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number of electrons = 2.00
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number of Kohn-Sham states= 1
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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celldm(4)= 0.100000 celldm(5)= 0.200000 celldm(6)= 0.300000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.450000 1.430909 0.000000 )
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a(3) = ( 0.400000 0.083863 1.957796 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 -0.314485 -0.190840 )
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b(2) = ( 0.000000 0.698857 -0.029936 )
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b(3) = ( 0.000000 0.000000 0.510778 )
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PseudoPot. # 1 for H read from file H.vbc.UPF
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Pseudo is Norm-conserving, Zval = 1.0
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2007-12-04 00:29:30 +08:00
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Generated by new atomic code, or converted to UPF format
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2007-08-03 23:47:44 +08:00
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Using radial grid of 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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2 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 253.3030 ( 23673 G-vectors) FFT grid: ( 32, 48, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.05 Mb ( 2953, 1)
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NL pseudopotentials 0.00 Mb ( 2953, 0)
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Each V/rho on FFT grid 1.50 Mb ( 98304)
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Each G-vector array 0.18 Mb ( 23673)
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G-vector shells 0.10 Mb ( 13384)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.09 Mb ( 2953, 4)
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Each subspace H/S matrix 0.00 Mb ( 4, 4)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
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Arrays for rho mixing 12.00 Mb ( 98304, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.003955
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 0.395E-02 0.000E+00
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Starting wfc are 2 atomic wfcs
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 0.42 secs
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2007-08-03 23:47:44 +08:00
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.114E-02 0.000E+00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 0.59 secs
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2007-08-03 23:47:44 +08:00
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total energy = -2.22060065 Ry
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Harris-Foulkes estimate = -2.29036772 Ry
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estimated scf accuracy < 0.13245994 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.62E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.245E-03 0.000E+00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 0.73 secs
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2007-08-03 23:47:44 +08:00
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total energy = -2.23170190 Ry
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Harris-Foulkes estimate = -2.23212318 Ry
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estimated scf accuracy < 0.00094397 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.72E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.403E-04 0.000E+00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 0.90 secs
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2007-08-03 23:47:44 +08:00
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total energy = -2.23203758 Ry
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Harris-Foulkes estimate = -2.23203877 Ry
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estimated scf accuracy < 0.00001378 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.89E-07, avg # of iterations = 1.0
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 1.01 secs
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2007-08-03 23:47:44 +08:00
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2953 PWs) bands (ev):
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-10.3150
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! total energy = -2.23203907 Ry
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Harris-Foulkes estimate = -2.23203880 Ry
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estimated scf accuracy < 0.00000041 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.65125012 Ry
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hartree contribution = 1.92423152 Ry
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xc contribution = -1.31189841 Ry
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ewald contribution = 0.80687794 Ry
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2007-08-14 18:18:06 +08:00
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convergence has been achieved in 4 iterations
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2007-08-03 23:47:44 +08:00
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Writing output data file pwscf.save
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2007-12-04 00:29:30 +08:00
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PWSCF : 1.05s CPU time, 1.16s wall time
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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init_run : 0.41s CPU
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electrons : 0.59s CPU
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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electrons : 0.59s CPU
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c_bands : 0.13s CPU ( 4 calls, 0.033 s avg)
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sum_band : 0.13s CPU ( 4 calls, 0.032 s avg)
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v_of_rho : 0.25s CPU ( 5 calls, 0.049 s avg)
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v_h : 0.06s CPU ( 5 calls, 0.011 s avg)
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v_xc : 0.19s CPU ( 5 calls, 0.038 s avg)
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mix_rho : 0.05s CPU ( 4 calls, 0.013 s avg)
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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c_bands : 0.13s CPU ( 4 calls, 0.033 s avg)
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cegterg : 0.13s CPU ( 4 calls, 0.033 s avg)
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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sum_band : 0.13s CPU ( 4 calls, 0.032 s avg)
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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wfcrot : 0.01s CPU
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cegterg : 0.13s CPU ( 4 calls, 0.033 s avg)
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h_psi : 0.14s CPU ( 11 calls, 0.013 s avg)
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2007-08-03 23:47:44 +08:00
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g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
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diaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
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update : 0.00s CPU ( 6 calls, 0.000 s avg)
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last : 0.00s CPU ( 4 calls, 0.000 s avg)
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2007-12-04 00:29:30 +08:00
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h_psi : 0.14s CPU ( 11 calls, 0.013 s avg)
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2007-08-03 23:47:44 +08:00
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init : 0.00s CPU ( 11 calls, 0.000 s avg)
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General routines
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2007-12-04 00:29:30 +08:00
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cft3 : 0.13s CPU ( 15 calls, 0.009 s avg)
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cft3s : 0.14s CPU ( 26 calls, 0.006 s avg)
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2007-09-06 17:59:46 +08:00
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davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
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2007-08-03 23:47:44 +08:00
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