mirror of https://gitlab.com/QEF/q-e.git
893 lines
40 KiB
Plaintext
893 lines
40 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:35:19
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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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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Generating pointlists ...
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new r_m : 0.3572
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bravais-lattice index = 3
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lattice parameter (a_0) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.2000
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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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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 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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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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4 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 70 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0135135
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0135135
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0135135
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0135135
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0135135
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0135135
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0135135
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0405405
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0135135
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0135135
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0135135
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k( 12) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0135135
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k( 13) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0135135
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k( 14) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0135135
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k( 15) = ( 0.1875000 0.0625000 -0.0625000), wk = 0.0135135
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k( 16) = ( -0.0625000 0.1875000 0.0625000), wk = 0.0135135
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k( 17) = ( -0.0625000 -0.1875000 -0.0625000), wk = 0.0135135
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k( 18) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0135135
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k( 19) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0135135
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k( 20) = ( 0.3125000 0.0625000 -0.0625000), wk = 0.0135135
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k( 21) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0135135
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k( 22) = ( -0.0625000 -0.3125000 -0.0625000), wk = 0.0135135
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k( 23) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0135135
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k( 24) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0135135
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k( 25) = ( 0.4375000 0.0625000 -0.0625000), wk = 0.0135135
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k( 26) = ( -0.0625000 0.4375000 0.0625000), wk = 0.0135135
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k( 27) = ( -0.0625000 -0.4375000 -0.0625000), wk = 0.0135135
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k( 28) = ( 0.0625000 0.0625000 -0.5625000), wk = 0.0135135
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k( 29) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0135135
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k( 30) = ( 0.5625000 0.0625000 -0.0625000), wk = 0.0135135
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k( 31) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0135135
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k( 32) = ( -0.0625000 -0.5625000 -0.0625000), wk = 0.0135135
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k( 33) = ( 0.0625000 0.0625000 -0.6875000), wk = 0.0135135
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k( 34) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0135135
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k( 35) = ( 0.6875000 0.0625000 -0.0625000), wk = 0.0135135
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k( 36) = ( -0.0625000 0.6875000 0.0625000), wk = 0.0135135
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k( 37) = ( -0.0625000 -0.6875000 -0.0625000), wk = 0.0135135
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k( 38) = ( 0.0625000 0.0625000 -0.8125000), wk = 0.0135135
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k( 39) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0135135
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k( 40) = ( 0.8125000 0.0625000 -0.0625000), wk = 0.0135135
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k( 41) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0135135
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k( 42) = ( -0.0625000 -0.8125000 -0.0625000), wk = 0.0135135
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k( 43) = ( 0.0625000 0.0625000 -0.9375000), wk = 0.0405405
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k( 44) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0135135
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k( 45) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 46) = ( 0.1875000 -0.1875000 0.0625000), wk = 0.0135135
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k( 47) = ( 0.1875000 0.1875000 -0.0625000), wk = 0.0135135
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k( 48) = ( -0.0625000 0.1875000 0.1875000), wk = 0.0135135
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k( 49) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0135135
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k( 50) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0135135
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k( 51) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0135135
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k( 52) = ( 0.3125000 0.1875000 -0.0625000), wk = 0.0135135
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k( 53) = ( -0.0625000 0.3125000 0.1875000), wk = 0.0135135
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k( 54) = ( -0.0625000 -0.3125000 -0.1875000), wk = 0.0135135
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k( 55) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0135135
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k( 56) = ( 0.1875000 -0.3125000 -0.0625000), wk = 0.0135135
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k( 57) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0135135
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k( 58) = ( 0.3125000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 59) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0135135
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k( 60) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0135135
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k( 61) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0135135
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k( 62) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0135135
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k( 63) = ( 0.4375000 0.1875000 -0.0625000), wk = 0.0135135
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k( 64) = ( -0.0625000 0.4375000 0.1875000), wk = 0.0135135
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k( 65) = ( -0.0625000 -0.4375000 -0.1875000), wk = 0.0135135
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k( 66) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0135135
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k( 67) = ( 0.1875000 -0.4375000 -0.0625000), wk = 0.0135135
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k( 68) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0135135
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k( 69) = ( 0.4375000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 70) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0135135
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G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
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NL pseudopotentials 0.04 Mb ( 156, 18)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3367)
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G-vector shells 0.00 Mb ( 64)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.30 Mb ( 312, 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 ( 18, 2, 16)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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constraint energy (Ryd) = 8.02202247
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 3.319637 0.000000 0.290431
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magnetization/charge: 0.498097 0.000000 0.043578
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polar coord.: r, theta, phi [deg] : 3.332318 85.000000 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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Starting wfc are 12 atomic + 4 random wfc
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total cpu time spent up to now is 0.90 secs
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per-process dynamical memory: 9.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.4
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constraint energy (Ryd) = 6.78548616
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.568754
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magnetization : 3.093081 0.000000 0.270612
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magnetization/charge: 0.470878 0.000000 0.041197
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polar coord.: r, theta, phi [deg] : 3.104897 84.999951 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 2.68 secs
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total energy = -55.70589717 Ry
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Harris-Foulkes estimate = -55.76528052 Ry
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estimated scf accuracy < 0.24768119 Ry
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total magnetization = 2.35 0.00 0.21 Bohr mag/cell
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absolute magnetization = 2.36 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 3.10E-03, avg # of iterations = 1.0
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constraint energy (Ryd) = 4.85666317
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.433700
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magnetization : 2.693495 0.000000 0.235650
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magnetization/charge: 0.418654 0.000000 0.036627
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polar coord.: r, theta, phi [deg] : 2.703784 85.000014 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 3.75 secs
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total energy = -55.68123633 Ry
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Harris-Foulkes estimate = -55.71643791 Ry
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estimated scf accuracy < 0.08260566 Ry
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total magnetization = 2.36 0.00 0.21 Bohr mag/cell
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absolute magnetization = 2.37 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.03E-03, avg # of iterations = 2.1
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constraint energy (Ryd) = 3.67711779
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.423122
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magnetization : 2.408381 0.000000 0.210711
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magnetization/charge: 0.374955 0.000000 0.032805
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polar coord.: r, theta, phi [deg] : 2.417581 84.999892 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 4.99 secs
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total energy = -55.69771277 Ry
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Harris-Foulkes estimate = -55.69837985 Ry
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estimated scf accuracy < 0.00391033 Ry
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total magnetization = 2.32 0.00 0.20 Bohr mag/cell
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absolute magnetization = 2.33 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 4.89E-05, avg # of iterations = 3.3
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constraint energy (Ryd) = 2.12026596
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.374334
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magnetization : 1.948669 0.000000 0.170498
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magnetization/charge: 0.305705 0.000000 0.026748
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polar coord.: r, theta, phi [deg] : 1.956113 84.999652 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 6.55 secs
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total energy = -55.69208638 Ry
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Harris-Foulkes estimate = -55.69901161 Ry
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estimated scf accuracy < 0.00267815 Ry
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total magnetization = 2.14 0.00 0.19 Bohr mag/cell
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absolute magnetization = 2.15 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 3.35E-05, avg # of iterations = 2.2
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constraint energy (Ryd) = 1.60507184
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.404330
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magnetization : 1.760190 0.000000 0.154009
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magnetization/charge: 0.274844 0.000000 0.024048
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polar coord.: r, theta, phi [deg] : 1.766914 84.999595 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 7.86 secs
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total energy = -55.69104534 Ry
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Harris-Foulkes estimate = -55.69395753 Ry
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estimated scf accuracy < 0.00164749 Ry
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total magnetization = 1.93 0.00 0.17 Bohr mag/cell
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absolute magnetization = 1.94 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 2.06E-05, avg # of iterations = 2.0
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constraint energy (Ryd) = 1.33846190
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.405728
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magnetization : 1.650613 0.000000 0.144422
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magnetization/charge: 0.257678 0.000000 0.022546
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polar coord.: r, theta, phi [deg] : 1.656919 84.999572 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 9.10 secs
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total energy = -55.69055241 Ry
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Harris-Foulkes estimate = -55.69189654 Ry
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estimated scf accuracy < 0.00021596 Ry
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total magnetization = 1.77 0.00 0.15 Bohr mag/cell
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absolute magnetization = 1.78 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 2.70E-06, avg # of iterations = 3.0
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constraint energy (Ryd) = 1.30472548
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.405565
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magnetization : 1.635995 0.000000 0.143144
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magnetization/charge: 0.255402 0.000000 0.022347
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polar coord.: r, theta, phi [deg] : 1.642246 84.999559 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 10.50 secs
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total energy = -55.69060113 Ry
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Harris-Foulkes estimate = -55.69076532 Ry
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estimated scf accuracy < 0.00007448 Ry
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total magnetization = 1.69 0.00 0.15 Bohr mag/cell
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absolute magnetization = 1.70 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 9.31E-07, avg # of iterations = 1.0
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constraint energy (Ryd) = 1.80164424
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.403151
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magnetization : 1.835242 0.000000 0.160571
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magnetization/charge: 0.286616 0.000000 0.025077
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polar coord.: r, theta, phi [deg] : 1.842253 84.999734 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 11.58 secs
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total energy = -55.69247279 Ry
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Harris-Foulkes estimate = -55.69060457 Ry
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estimated scf accuracy < 0.00006081 Ry
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total magnetization = 1.68 0.00 0.15 Bohr mag/cell
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absolute magnetization = 1.69 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 7.60E-07, avg # of iterations = 2.3
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constraint energy (Ryd) = 1.20745657
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.403688
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|
magnetization : 1.592759 0.000000 0.139356
|
|
magnetization/charge: 0.248725 0.000000 0.021762
|
|
polar coord.: r, theta, phi [deg] : 1.598843 84.999732 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 12.97 secs
|
|
|
|
total energy = -55.68942023 Ry
|
|
Harris-Foulkes estimate = -55.69290431 Ry
|
|
estimated scf accuracy < 0.00023638 Ry
|
|
|
|
total magnetization = 1.82 0.00 0.16 Bohr mag/cell
|
|
absolute magnetization = 1.83 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-07, avg # of iterations = 2.5
|
|
constraint energy (Ryd) = 1.25334469
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403376
|
|
magnetization : 1.613365 0.000000 0.141159
|
|
magnetization/charge: 0.251955 0.000000 0.022044
|
|
polar coord.: r, theta, phi [deg] : 1.619529 84.999734 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 14.43 secs
|
|
|
|
total energy = -55.69035001 Ry
|
|
Harris-Foulkes estimate = -55.69011365 Ry
|
|
estimated scf accuracy < 0.00000417 Ry
|
|
|
|
total magnetization = 1.64 0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.21E-08, avg # of iterations = 2.1
|
|
constraint energy (Ryd) = 1.23918045
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403171
|
|
magnetization : 1.607045 0.000000 0.140608
|
|
magnetization/charge: 0.250976 0.000000 0.021959
|
|
polar coord.: r, theta, phi [deg] : 1.613185 84.999662 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 15.67 secs
|
|
|
|
total energy = -55.69028379 Ry
|
|
Harris-Foulkes estimate = -55.69035527 Ry
|
|
estimated scf accuracy < 0.00000124 Ry
|
|
|
|
total magnetization = 1.66 0.00 0.15 Bohr mag/cell
|
|
absolute magnetization = 1.67 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-08, avg # of iterations = 2.0
|
|
constraint energy (Ryd) = 1.23839211
|
|
80 -2.000000 -2.000000 -2.000000 -0.214255E-02 0.862137E-19
|
|
81 2.000000 -2.000000 -2.000000 -0.214246E-02 0.252559E-19
|
|
82 -2.000000 2.000000 -2.000000 -0.214255E-02 -0.461012E-19
|
|
83 -2.000000 -2.000000 2.000000 -0.214246E-02 0.116828E-18
|
|
84 2.000000 2.000000 -2.000000 -0.214246E-02 0.121231E-18
|
|
85 2.000000 -2.000000 2.000000 -0.214255E-02 0.311584E-19
|
|
86 -2.000000 2.000000 2.000000 -0.214246E-02 -0.751663E-19
|
|
87 2.000000 2.000000 2.000000 -0.214255E-02 -0.233400E-18
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403178
|
|
magnetization : 1.606692 0.000000 0.140581
|
|
magnetization/charge: 0.250921 0.000000 0.021955
|
|
polar coord.: r, theta, phi [deg] : 1.612831 84.999500 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.84 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
|
|
|
|
5.9518 6.1966 12.2402 12.2402 12.4702 13.4388 13.4388 13.6842
|
|
13.8552 13.8552 15.3247 15.3248 38.9728 38.9729 39.2151 39.2151
|
|
|
|
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4814 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1911 13.3330 13.3466
|
|
14.2572 14.4215 14.4398 15.7436 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0611 13.5350 13.6886
|
|
14.0517 14.7921 14.9709 16.1757 32.0179 32.5944 33.0373 33.4989
|
|
|
|
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3161 12.7373 13.1198 13.9110 14.1890
|
|
14.3264 15.5077 16.1726 17.2466 29.9419 30.4402 30.5376 30.9204
|
|
|
|
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5412 13.2753 13.7319 14.4742 14.6497
|
|
14.9657 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9025 10.9488 13.9962 14.4598 14.9641 15.2496
|
|
15.7592 16.3360 21.8273 22.3659 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.6124 9.6124 10.6321 10.6322 14.6551 15.0038 15.0038 15.9831
|
|
16.3765 16.3766 24.7326 24.7326 25.0935 25.0936 25.1266 25.4518
|
|
|
|
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0987 13.0336 13.2472 13.2538 13.6576
|
|
13.9204 14.4963 15.0907 15.3974 34.2319 34.6939 36.9595 37.2914
|
|
|
|
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0610 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.0625 0.0625-0.0625 ( 141 PWs) bands (ev):
|
|
|
|
5.9518 6.1966 12.2401 12.2402 12.4703 13.4387 13.4388 13.6842
|
|
13.8552 13.8552 15.3247 15.3248 38.9729 38.9729 39.2151 39.2151
|
|
|
|
k = 0.0625 0.0625-0.1875 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4814 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4814 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k = 0.1875 0.0625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4814 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k =-0.0625 0.1875 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4813 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k =-0.0625-0.1875-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6182 6.8678 12.1393 12.2134 12.7704 13.3224 13.3992 13.5604
|
|
13.9969 13.9981 14.9896 15.4813 36.4905 36.8581 38.1015 38.4408
|
|
|
|
k = 0.0625 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1912 13.3330 13.3466
|
|
14.2572 14.4215 14.4398 15.7436 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1911 13.3330 13.3466
|
|
14.2572 14.4215 14.4398 15.7437 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k = 0.3125 0.0625-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1912 13.3330 13.3466
|
|
14.2572 14.4215 14.4398 15.7437 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k =-0.0625 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1912 13.3330 13.3466
|
|
14.2572 14.4216 14.4398 15.7436 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k =-0.0625-0.3125-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8225 8.0972 12.1689 12.1738 13.0684 13.1912 13.3330 13.3466
|
|
14.2572 14.4216 14.4398 15.7436 34.1134 34.5963 35.7767 36.1995
|
|
|
|
k = 0.0625 0.0625-0.4375 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0611 13.5350 13.6886
|
|
14.0517 14.7921 14.9709 16.1757 32.0179 32.5944 33.0372 33.4989
|
|
|
|
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0611 13.5350 13.6886
|
|
14.0517 14.7921 14.9709 16.1757 32.0179 32.5944 33.0373 33.4989
|
|
|
|
k = 0.4375 0.0625-0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0611 13.5350 13.6886
|
|
14.0517 14.7921 14.9709 16.1757 32.0179 32.5944 33.0373 33.4989
|
|
|
|
k =-0.0625 0.4375 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0612 13.5350 13.6886
|
|
14.0517 14.7921 14.9710 16.1756 32.0179 32.5944 33.0373 33.4989
|
|
|
|
k =-0.0625-0.4375-0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2175 9.5961 11.8731 12.3816 12.8108 13.0612 13.5350 13.6886
|
|
14.0517 14.7921 14.9710 16.1756 32.0179 32.5944 33.0372 33.4989
|
|
|
|
k = 0.0625 0.0625-0.5625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3162 12.7373 13.1198 13.9110 14.1890
|
|
14.3263 15.5077 16.1726 17.2466 29.9419 30.4402 30.5377 30.9204
|
|
|
|
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3161 12.7373 13.1198 13.9110 14.1890
|
|
14.3264 15.5077 16.1726 17.2466 29.9419 30.4402 30.5376 30.9204
|
|
|
|
k = 0.5625 0.0625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3161 12.7373 13.1198 13.9110 14.1890
|
|
14.3264 15.5077 16.1726 17.2467 29.9419 30.4402 30.5376 30.9204
|
|
|
|
k =-0.0625 0.5625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3162 12.7373 13.1198 13.9110 14.1890
|
|
14.3263 15.5078 16.1725 17.2466 29.9419 30.4402 30.5377 30.9204
|
|
|
|
k =-0.0625-0.5625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1572 10.7913 11.1695 12.3162 12.7373 13.1198 13.9110 14.1890
|
|
14.3263 15.5078 16.1725 17.2466 29.9419 30.4402 30.5377 30.9204
|
|
|
|
k = 0.0625 0.0625-0.6875 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5412 13.2753 13.7319 14.4742 14.6497
|
|
14.9657 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5412 13.2753 13.7319 14.4742 14.6497
|
|
14.9657 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k = 0.6875 0.0625-0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5412 13.2753 13.7319 14.4742 14.6497
|
|
14.9657 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k =-0.0625 0.6875 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5413 13.2753 13.7318 14.4742 14.6498
|
|
14.9656 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k =-0.0625-0.6875-0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2578 10.4543 11.1456 11.5413 13.2753 13.7319 14.4742 14.6497
|
|
14.9656 15.9973 18.6642 19.4151 27.7951 28.0898 28.3336 28.5472
|
|
|
|
k = 0.0625 0.0625-0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9025 10.9488 13.9962 14.4598 14.9641 15.2495
|
|
15.7592 16.3360 21.8273 22.3659 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9026 10.9488 13.9963 14.4598 14.9641 15.2496
|
|
15.7593 16.3360 21.8273 22.3660 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k = 0.8125 0.0625-0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9026 10.9488 13.9962 14.4598 14.9641 15.2495
|
|
15.7593 16.3360 21.8273 22.3660 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k =-0.0625 0.8125 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9025 10.9489 13.9962 14.4598 14.9641 15.2495
|
|
15.7592 16.3360 21.8273 22.3659 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k =-0.0625-0.8125-0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9063 9.9086 10.9025 10.9489 13.9962 14.4598 14.9641 15.2495
|
|
15.7592 16.3360 21.8273 22.3659 25.8990 26.1780 26.3459 26.5732
|
|
|
|
k = 0.0625 0.0625-0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.6124 9.6124 10.6321 10.6322 14.6551 15.0038 15.0038 15.9831
|
|
16.3765 16.3766 24.7326 24.7327 25.0935 25.0935 25.1266 25.4518
|
|
|
|
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0988 13.0336 13.2472 13.2538 13.6576
|
|
13.9205 14.4963 15.0906 15.3974 34.2319 34.6939 36.9595 37.2915
|
|
|
|
k =-0.1875-0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0987 13.0336 13.2472 13.2538 13.6576
|
|
13.9205 14.4963 15.0907 15.3974 34.2319 34.6939 36.9595 37.2915
|
|
|
|
k = 0.1875-0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0987 13.0336 13.2472 13.2538 13.6576
|
|
13.9204 14.4963 15.0907 15.3974 34.2319 34.6939 36.9596 37.2915
|
|
|
|
k = 0.1875 0.1875-0.0625 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0987 13.0336 13.2472 13.2538 13.6576
|
|
13.9204 14.4963 15.0907 15.3974 34.2319 34.6939 36.9595 37.2914
|
|
|
|
k =-0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2348 7.4954 11.8712 12.0987 13.0336 13.2472 13.2537 13.6576
|
|
13.9204 14.4963 15.0907 15.3974 34.2319 34.6939 36.9595 37.2915
|
|
|
|
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k =-0.1875-0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.3125 0.1875-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k =-0.0625 0.3125 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6226 31.4689 32.0103 35.1683 35.5451
|
|
|
|
k =-0.0625-0.3125-0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4589 13.8059
|
|
14.1438 14.8463 15.0847 15.6226 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4589 13.8059
|
|
14.1438 14.8463 15.0847 15.6226 31.4689 32.0103 35.1683 35.5451
|
|
|
|
k = 0.1875-0.3125-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6226 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.3125-0.0625-0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k =-0.0625-0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3009 8.6120 11.7200 12.0339 12.8622 13.1295 13.4588 13.8059
|
|
14.1438 14.8463 15.0847 15.6227 31.4689 32.0103 35.1683 35.5452
|
|
|
|
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k =-0.1875-0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0610 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.4375 0.1875-0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0610 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k =-0.0625 0.4375 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1866 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k =-0.0625-0.4375-0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1866 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7930 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1866 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.1875-0.4375-0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1866 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0610 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k = 0.4375-0.0625-0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7929 13.0611 13.3308 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
k =-0.0625-0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4222 9.8933 11.6824 11.9886 12.7930 13.0610 13.3309 14.2448
|
|
14.6387 14.8716 15.5991 16.1867 28.9407 29.5430 32.8946 33.3449
|
|
|
|
the Fermi energy is 14.3641 ev
|
|
|
|
! total energy = -55.69028379 Ry
|
|
Harris-Foulkes estimate = -55.69028429 Ry
|
|
estimated scf accuracy < 0.00000054 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.87078424 Ry
|
|
hartree contribution = 6.00817142 Ry
|
|
xc contribution = -25.92721507 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00258769 Ry
|
|
|
|
total magnetization = 1.66 0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 17.01s CPU time, 17.41s wall time
|
|
|
|
init_run : 0.84s CPU
|
|
electrons : 15.94s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.35s CPU
|
|
potinit : 0.01s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 12.45s CPU ( 12 calls, 1.037 s avg)
|
|
sum_band : 3.08s CPU ( 12 calls, 0.256 s avg)
|
|
v_of_rho : 0.08s CPU ( 13 calls, 0.006 s avg)
|
|
newd : 0.20s CPU ( 13 calls, 0.015 s avg)
|
|
mix_rho : 0.04s CPU ( 12 calls, 0.004 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU ( 1750 calls, 0.000 s avg)
|
|
cegterg : 11.98s CPU ( 840 calls, 0.014 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.73s CPU ( 2869 calls, 0.003 s avg)
|
|
s_psi : 0.25s CPU ( 2869 calls, 0.000 s avg)
|
|
g_psi : 0.24s CPU ( 1959 calls, 0.000 s avg)
|
|
cdiaghg : 1.77s CPU ( 2799 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.25s CPU ( 2869 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.28s CPU ( 3709 calls, 0.000 s avg)
|
|
cft3 : 0.12s CPU ( 359 calls, 0.000 s avg)
|
|
cft3s : 7.61s CPU ( 159640 calls, 0.000 s avg)
|
|
interpolate : 0.04s CPU ( 100 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 2590 calls, 0.000 s avg)
|
|
|