2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 3: 3
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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2008-02-07 05:31:08 +08:00
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Current dimensions of program pwscf are:
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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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2008-11-22 00:23:55 +08:00
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Fractionary translation: -0.5000 -0.5000 0.0000is a symmetry operation:
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This is a supercell, fractionary translation are disabled:
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Fractionary translation: -0.5000 0.0000 -0.5000is a symmetry operation:
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This is a supercell, fractionary translation are disabled:
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Fractionary translation: 0.0000 -0.5000 -0.5000is a symmetry operation:
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This is a supercell, fractionary translation are disabled:
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2008-02-07 05:31:08 +08:00
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bravais-lattice index = 1
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lattice parameter (a_0) = 10.1800 a.u.
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unit-cell volume = 1054.9778 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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2008-11-22 00:23:55 +08:00
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2008-02-07 05:31:08 +08:00
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Using Berry phase electric field
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Direction : 3
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Intensity (a.u.) : 0.0010000000
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Strings composed by: 7 k-points
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Number of iterative cycles: 3
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2008-11-22 00:23:55 +08:00
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2008-02-07 05:31:08 +08:00
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celldm(1)= 10.180000 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 a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file Si.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 883 points, 3 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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No symmetry!
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
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2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
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3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
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4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
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5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
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6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
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7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
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8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
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number of k points= 63
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
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k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
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k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
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k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
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k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
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k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
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k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
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k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
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k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
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k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
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k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
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k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
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k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
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k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
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k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
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k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
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k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
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k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
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k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
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k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
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k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
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k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
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k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
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k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
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k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
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k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
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k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
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k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
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k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
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k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
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k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
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k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
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k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
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k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
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k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
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k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
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k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
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k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
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k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
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k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
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k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
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k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
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k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
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k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
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k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
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k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
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k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
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k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
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k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
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k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
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k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
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k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
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k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
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k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
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k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
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k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
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k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
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k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
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k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
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k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
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k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
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k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
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k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
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G cutoff = 210.0031 ( 12893 G-vectors) FFT grid: ( 30, 30, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.39 Mb ( 1602, 16)
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NL pseudopotentials 0.98 Mb ( 1602, 40)
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Each V/rho on FFT grid 0.41 Mb ( 27000)
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Each G-vector array 0.10 Mb ( 12893)
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G-vector shells 0.00 Mb ( 178)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.56 Mb ( 1602, 64)
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Each subspace H/S matrix 0.06 Mb ( 64, 64)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 40, 16)
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Arrays for rho mixing 3.30 Mb ( 27000, 8)
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The initial density is read from file :
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2008-11-22 00:23:55 +08:00
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/home/giannozz/espresso/tmp/pwscf.save/charge-density.dat
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2008-02-07 05:31:08 +08:00
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Starting wfc from file
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.15 secs
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per-process dynamical memory: 8.2 Mb
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2008-02-07 05:31:08 +08:00
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 2.5
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.82E-07, avg # of iterations = 1.4
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.82E-07, avg # of iterations = 1.0
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.82E-07, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.328218648305674,7.003181524313860E-002)
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1.00000000000000
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Electronic Dipole per cell (a.u.) 0.963342906622680
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Ionic Dipole per cell (a.u.) 115.173552519665
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 35.87 secs
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total energy = -63.06608492 Ry
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Harris-Foulkes estimate = -62.94997673 Ry
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estimated scf accuracy < 0.00009390 Ry
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2008-02-07 05:31:08 +08:00
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iteration # 2 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.93E-07, avg # of iterations = 1.4
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.93E-07, avg # of iterations = 1.0
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 2.93E-07, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.328453799248597,6.860623596054226E-002)
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1.00000000000000
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Electronic Dipole per cell (a.u.) 0.943631707138028
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Ionic Dipole per cell (a.u.) 115.173552519665
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 53.88 secs
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total energy = -63.06608310 Ry
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Harris-Foulkes estimate = -62.94996751 Ry
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estimated scf accuracy < 0.00001164 Ry
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2008-02-07 05:31:08 +08:00
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iteration # 3 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 3.64E-08, avg # of iterations = 1.3
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 3.64E-08, avg # of iterations = 1.0
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2008-02-07 05:31:08 +08:00
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Davidson diagonalization with overlap
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2008-11-22 00:23:55 +08:00
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ethr = 3.64E-08, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.328604828559443,6.778708874271799E-002)
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1.00000000000000
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Electronic Dipole per cell (a.u.) 0.932258313375136
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Ionic Dipole per cell (a.u.) 115.173552519665
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 71.90 secs
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2008-02-07 05:31:08 +08:00
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2008-11-22 00:23:55 +08:00
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total energy = -63.06608446 Ry
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Harris-Foulkes estimate = -62.94997871 Ry
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estimated scf accuracy < 0.00000085 Ry
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2008-02-07 05:31:08 +08:00
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iteration # 4 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.67E-09, avg # of iterations = 1.3
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Davidson diagonalization with overlap
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ethr = 2.67E-09, avg # of iterations = 1.0
|
|
|
|
|
Davidson diagonalization with overlap
|
|
|
|
|
ethr = 2.67E-09, avg # of iterations = 1.0
|
2008-11-22 00:23:55 +08:00
|
|
|
|
|
|
|
|
Expectation value of exp(iGx): (0.328610989125582,6.771391447126518E-002)
|
|
|
|
|
1.00000000000000
|
|
|
|
|
Electronic Dipole per cell (a.u.) 0.931262477603847
|
|
|
|
|
Ionic Dipole per cell (a.u.) 115.173552519665
|
2008-02-07 05:31:08 +08:00
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
total cpu time spent up to now is 89.84 secs
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
End of self-consistent calculation
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.5832 -1.4245 -1.4245 -1.4243 -1.2845 -1.2843 -1.2843 3.5437
|
|
|
|
|
3.5449 3.5449 3.6149 3.6162 3.6162 6.2777 6.5951 6.5964
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
|
2008-02-07 05:31:08 +08:00
|
|
|
3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
|
|
|
|
|
2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
|
|
|
|
|
2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
|
|
|
|
|
2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
|
|
|
|
|
2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
|
2008-02-07 05:31:08 +08:00
|
|
|
3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
|
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
|
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
|
|
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
|
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
|
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
2008-02-07 05:31:08 +08:00
|
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
|
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
|
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
|
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
2008-02-07 05:31:08 +08:00
|
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
|
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
|
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
|
|
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
|
|
|
|
|
|
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
|
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
|
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
|
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
|
|
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
|
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
|
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
2008-02-07 05:31:08 +08:00
|
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
|
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
2008-11-22 00:23:55 +08:00
|
|
|
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
|
|
|
|
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
2008-11-22 00:23:55 +08:00
|
|
|
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
|
|
|
|
3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
|
|
|
|
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
|
|
|
|
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
2008-02-07 05:31:08 +08:00
|
|
|
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
|
|
|
|
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
|
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
|
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
|
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
|
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
|
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
|
|
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
|
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
|
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
|
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
2008-02-07 05:31:08 +08:00
|
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
|
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
|
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
|
|
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
|
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
|
|
|
|
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
|
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
|
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
|
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
|
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
|
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
|
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
2008-11-22 00:23:55 +08:00
|
|
|
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
2008-02-07 05:31:08 +08:00
|
|
|
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
|
|
|
|
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
|
|
|
|
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
|
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
|
|
|
|
3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
2008-11-22 00:23:55 +08:00
|
|
|
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
|
|
|
|
|
|
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
|
|
|
|
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
! total energy = -63.06608608 Ry
|
|
|
|
|
Harris-Foulkes estimate = -62.94998126 Ry
|
|
|
|
|
estimated scf accuracy < 3.5E-09 Ry
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
one-electron contribution = 19.82915905 Ry
|
|
|
|
|
hartree contribution = 4.30389001 Ry
|
2008-02-07 05:31:08 +08:00
|
|
|
xc contribution = -19.35649344 Ry
|
|
|
|
|
ewald contribution = -67.72653689 Ry
|
|
|
|
|
|
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
2008-11-22 00:23:55 +08:00
|
|
|
|
|
|
|
|
PWSCF : 1m30.03s CPU time, 1m54.39s wall time
|
2008-02-07 05:31:08 +08:00
|
|
|
|
2008-11-22 00:23:55 +08:00
|
|
|
init_run : 0.12s CPU
|
|
|
|
|
electrons : 89.69s CPU
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
Called by init_run:
|
|
|
|
|
wfcinit : 0.00s CPU
|
2008-11-22 00:23:55 +08:00
|
|
|
potinit : 0.02s CPU
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
Called by electrons:
|
2008-11-22 00:23:55 +08:00
|
|
|
c_bands : 53.86s CPU ( 15 calls, 3.591 s avg)
|
|
|
|
|
sum_band : 2.68s CPU ( 5 calls, 0.537 s avg)
|
|
|
|
|
v_of_rho : 0.11s CPU ( 5 calls, 0.022 s avg)
|
|
|
|
|
mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
Called by c_bands:
|
2008-11-22 00:23:55 +08:00
|
|
|
init_us_2 : 0.92s CPU ( 1260 calls, 0.001 s avg)
|
|
|
|
|
cegterg : 51.45s CPU ( 945 calls, 0.054 s avg)
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
Called by *egterg:
|
2008-11-22 00:23:55 +08:00
|
|
|
h_psi : 43.37s CPU ( 2075 calls, 0.021 s avg)
|
|
|
|
|
g_psi : 1.00s CPU ( 1130 calls, 0.001 s avg)
|
|
|
|
|
cdiaghg : 0.92s CPU ( 1697 calls, 0.001 s avg)
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
Called by h_psi:
|
2008-11-22 00:23:55 +08:00
|
|
|
add_vuspsi : 2.27s CPU ( 2075 calls, 0.001 s avg)
|
2008-02-07 05:31:08 +08:00
|
|
|
|
|
|
|
|
General routines
|
2008-11-22 00:23:55 +08:00
|
|
|
calbec : 2.23s CPU ( 2075 calls, 0.001 s avg)
|
|
|
|
|
cft3 : 0.03s CPU ( 50 calls, 0.001 s avg)
|
|
|
|
|
cft3s : 27.71s CPU ( 66452 calls, 0.000 s avg)
|
|
|
|
|
davcio : 0.06s CPU ( 9324 calls, 0.000 s avg)
|
|
|
|
|
|
