mirror of https://gitlab.com/QEF/q-e.git
615 lines
27 KiB
Plaintext
615 lines
27 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:27:44
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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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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Waiting for input...
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Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
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This is a supercell, fractional translation are disabled
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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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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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Initial potential from superposition of free atoms
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starting charge 31.99557, renormalised to 32.00000
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Starting wfc are random
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total cpu time spent up to now is 1.46 secs
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per-process dynamical memory: 12.4 Mb
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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-02, avg # of iterations = 7.6
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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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ethr = 7.64E-04, avg # of iterations = 1.6
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total cpu time spent up to now is 16.07 secs
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total energy = -62.94681397 Ry
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Harris-Foulkes estimate = -62.99688781 Ry
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estimated scf accuracy < 0.24611989 Ry
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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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ethr = 7.69E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 19.44 secs
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total energy = -62.94551395 Ry
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Harris-Foulkes estimate = -62.95297288 Ry
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estimated scf accuracy < 0.04560140 Ry
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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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ethr = 1.43E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 23.21 secs
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total energy = -62.94963409 Ry
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Harris-Foulkes estimate = -62.94982715 Ry
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estimated scf accuracy < 0.00085261 Ry
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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 = 2.66E-06, avg # of iterations = 4.0
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total cpu time spent up to now is 29.67 secs
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total energy = -62.95043192 Ry
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Harris-Foulkes estimate = -62.95047428 Ry
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estimated scf accuracy < 0.00010665 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 3.33E-07, avg # of iterations = 2.1
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total cpu time spent up to now is 34.02 secs
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total energy = -62.95044691 Ry
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Harris-Foulkes estimate = -62.95044676 Ry
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estimated scf accuracy < 0.00000158 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 4.94E-09, avg # of iterations = 3.6
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total cpu time spent up to now is 40.10 secs
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total energy = -62.95044806 Ry
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Harris-Foulkes estimate = -62.95044799 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 7 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 3.82E-10, avg # of iterations = 2.2
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total cpu time spent up to now is 44.15 secs
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total energy = -62.95044808 Ry
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Harris-Foulkes estimate = -62.95044808 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 8 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 8.48E-11, avg # of iterations = 1.8
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172 -2.000000 -2.000000 -2.000000 0.144126E-02 0.259923E-09
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173 -2.000000 -2.000000 2.000000 0.131825E-02 -0.374764E-10
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174 -2.000000 2.000000 -2.000000 0.131812E-02 0.326933E-10
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175 -2.000000 2.000000 2.000000 0.131812E-02 0.101276E-08
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176 2.000000 -2.000000 -2.000000 0.131812E-02 -0.101276E-08
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177 2.000000 -2.000000 2.000000 0.131812E-02 -0.326933E-10
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178 2.000000 2.000000 -2.000000 0.131825E-02 0.374764E-10
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179 2.000000 2.000000 2.000000 0.144126E-02 -0.259923E-09
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total cpu time spent up to now is 47.72 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
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-5.5829 -1.4242 -1.4242 -1.4240 -1.2842 -1.2840 -1.2840 3.5438
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3.5438 3.5440 3.6152 3.6152 3.6152 6.2762 6.5936 6.5936
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k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
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-5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964
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3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319
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k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
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-5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449
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2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4540 5.5538
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k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
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-4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395
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2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939
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k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
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-4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395
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2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939
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k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
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-5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449
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2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4540 5.5538
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k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
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-5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964
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3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319
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k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
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-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
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2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
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k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
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-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
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2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
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k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
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-4.7345 -3.3588 -3.0022 -2.0370 -0.5111 0.6343 1.0676 1.9513
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2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
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k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
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-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
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2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
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k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
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-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
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2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
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k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
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-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
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2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
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k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
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-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
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2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
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k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
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-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
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2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
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k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
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-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
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2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
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k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
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-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
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2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
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k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
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-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
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2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
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k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
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-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
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2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
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k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
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-4.7345 -3.3588 -3.0022 -2.0370 -0.5111 0.6343 1.0676 1.9513
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2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
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k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
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-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
|
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
|
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
|
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513
|
|
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
|
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
|
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
|
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
|
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569
|
|
2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010
|
|
2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654
|
|
3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272
|
|
3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9126 -3.3506 -2.9814 -2.9814 -0.3403 -0.3403 -0.0485 0.6869
|
|
3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045
|
|
3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165
|
|
2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830
|
|
2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
|
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
|
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
|
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
|
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
|
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
|
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
|
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
|
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
|
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
|
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
|
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513
|
|
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
|
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830
|
|
2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
|
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
|
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
|
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
|
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
|
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
|
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569
|
|
2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165
|
|
2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045
|
|
3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9126 -3.3506 -2.9814 -2.9814 -0.3403 -0.3403 -0.0485 0.6869
|
|
3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272
|
|
3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654
|
|
3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010
|
|
2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905
|
|
|
|
! total energy = -62.95044808 Ry
|
|
Harris-Foulkes estimate = -62.95044808 Ry
|
|
estimated scf accuracy < 5.3E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 19.82842516 Ry
|
|
hartree contribution = 4.30437144 Ry
|
|
xc contribution = -19.35670779 Ry
|
|
ewald contribution = -67.72653689 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 47.91s CPU time, 48.44s wall time
|
|
|
|
init_run : 1.43s CPU
|
|
electrons : 46.26s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 1.31s CPU
|
|
potinit : 0.03s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 41.31s CPU ( 9 calls, 4.590 s avg)
|
|
sum_band : 4.72s CPU ( 9 calls, 0.524 s avg)
|
|
v_of_rho : 0.20s CPU ( 9 calls, 0.022 s avg)
|
|
mix_rho : 0.03s CPU ( 9 calls, 0.003 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.84s CPU ( 1197 calls, 0.001 s avg)
|
|
cegterg : 39.99s CPU ( 567 calls, 0.071 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 30.76s CPU ( 2267 calls, 0.014 s avg)
|
|
g_psi : 1.16s CPU ( 1637 calls, 0.001 s avg)
|
|
cdiaghg : 1.97s CPU ( 2141 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 2.04s CPU ( 2267 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 2.12s CPU ( 2267 calls, 0.001 s avg)
|
|
cft3 : 0.06s CPU ( 91 calls, 0.001 s avg)
|
|
cft3s : 27.31s CPU ( 66038 calls, 0.000 s avg)
|
|
davcio : 0.01s CPU ( 1764 calls, 0.000 s avg)
|
|
|