mirror of https://gitlab.com/QEF/q-e.git
1211 lines
54 KiB
Plaintext
1211 lines
54 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22: 6:23
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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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-09
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mixing beta = 0.3000
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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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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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2 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 32 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
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k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
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k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
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k( 9) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0312500
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k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
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k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
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k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500
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k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
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k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 21) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 22) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
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k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.0312500
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k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 25) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500
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k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500
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k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
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k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500
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k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
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k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
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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 ( 318, 16)
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NL pseudopotentials 0.04 Mb ( 159, 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 0.31 Mb ( 318, 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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External magnetic field: -1.40219 -1.85888 -2.32843
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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 : 1.418059 1.881828 2.356304
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magnetization/charge: 0.212774 0.282360 0.353553
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polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
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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 2.30 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 13.2
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External magnetic field: 0.13054 0.17362 0.21703
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.446349
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magnetization : 0.234080 0.311730 0.390175
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magnetization/charge: 0.036312 0.048358 0.060526
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polar coord.: r, theta, phi [deg] : 0.551548 44.974833 53.096918
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==============================================================================
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total cpu time spent up to now is 8.44 secs
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total energy = -49.81674895 Ry
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Harris-Foulkes estimate = -91.11055465 Ry
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estimated scf accuracy < 2.17695927 Ry
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total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell
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absolute magnetization = 8.00 Bohr mag/cell
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Magnetic field = 0.1305423 0.1736192 0.2170284 Ry
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lambda = 0.50 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.4
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External magnetic field: -0.20587 -0.27363 -0.34207
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.429066
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magnetization : 0.514187 0.684241 0.855705
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magnetization/charge: 0.079979 0.106429 0.133099
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polar coord.: r, theta, phi [deg] : 1.210291 45.006716 53.076211
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==============================================================================
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total cpu time spent up to now is 12.44 secs
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total energy = -54.07028021 Ry
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Harris-Foulkes estimate = -56.28731883 Ry
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estimated scf accuracy < 0.19951596 Ry
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total magnetization = 1.60 2.13 2.66 Bohr mag/cell
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absolute magnetization = 3.77 Bohr mag/cell
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Magnetic field = -0.2058690 -0.2736330 -0.3420703 Ry
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lambda = 0.50 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 4.1
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External magnetic field: 0.07411 0.09862 0.12327
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.407000
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magnetization : 0.263993 0.351655 0.439873
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magnetization/charge: 0.041204 0.054886 0.068655
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polar coord.: r, theta, phi [deg] : 0.621966 44.990062 53.103844
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==============================================================================
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total cpu time spent up to now is 14.53 secs
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total energy = -53.83164339 Ry
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Harris-Foulkes estimate = -57.46861128 Ry
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estimated scf accuracy < 0.65842720 Ry
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total magnetization = -1.99 -2.64 -3.30 Bohr mag/cell
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absolute magnetization = 4.67 Bohr mag/cell
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Magnetic field = 0.0741108 0.0986160 0.1232698 Ry
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lambda = 0.50 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 1.3
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External magnetic field: -0.00102 -0.00138 -0.00173
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412641
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magnetization : 0.330000 0.439552 0.549713
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magnetization/charge: 0.051461 0.068545 0.085723
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polar coord.: r, theta, phi [deg] : 0.777361 44.996263 53.102069
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==============================================================================
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total cpu time spent up to now is 16.10 secs
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total energy = -55.42051529 Ry
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Harris-Foulkes estimate = -55.87740022 Ry
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estimated scf accuracy < 0.14324196 Ry
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total magnetization = 1.36 1.81 2.26 Bohr mag/cell
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absolute magnetization = 3.19 Bohr mag/cell
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Magnetic field = -0.0010198 -0.0013783 -0.0017348 Ry
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lambda = 0.50 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.79E-03, avg # of iterations = 1.0
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External magnetic field: 0.00034 0.00045 0.00056
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412082
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magnetization : 0.328666 0.437767 0.547475
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magnetization/charge: 0.051257 0.068272 0.085382
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polar coord.: r, theta, phi [deg] : 0.774203 44.996720 53.101553
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==============================================================================
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total cpu time spent up to now is 17.65 secs
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total energy = -55.54634486 Ry
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Harris-Foulkes estimate = -55.54542036 Ry
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estimated scf accuracy < 0.00333618 Ry
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total magnetization = 0.43 0.57 0.71 Bohr mag/cell
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absolute magnetization = 1.04 Bohr mag/cell
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Magnetic field = 0.0003447 0.0004541 0.0005575 Ry
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lambda = 0.50 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 3.8
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External magnetic field: -0.03583 -0.04594 -0.05732
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417670
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magnetization : 0.352350 0.467718 0.584810
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magnetization/charge: 0.054903 0.072880 0.091125
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polar coord.: r, theta, phi [deg] : 0.827595 45.038006 53.007885
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==============================================================================
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total cpu time spent up to now is 19.73 secs
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total energy = -55.52110362 Ry
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Harris-Foulkes estimate = -55.54682253 Ry
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estimated scf accuracy < 0.00492234 Ry
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total magnetization = 0.47 0.63 0.78 Bohr mag/cell
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absolute magnetization = 1.13 Bohr mag/cell
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Magnetic field = -0.0358261 -0.0459434 -0.0573162 Ry
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lambda = 0.50 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 1.4
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External magnetic field: -0.03715 -0.04878 -0.06095
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417933
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magnetization : 0.351596 0.467761 0.584936
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magnetization/charge: 0.054783 0.072883 0.091141
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polar coord.: r, theta, phi [deg] : 0.827388 45.011307 53.069342
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==============================================================================
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total cpu time spent up to now is 21.35 secs
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total energy = -55.65057387 Ry
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Harris-Foulkes estimate = -55.63889479 Ry
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estimated scf accuracy < 0.14664044 Ry
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total magnetization = -0.71 -0.90 -1.12 Bohr mag/cell
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absolute magnetization = 1.60 Bohr mag/cell
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Magnetic field = -0.0371524 -0.0487819 -0.0609472 Ry
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lambda = 0.50 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 1.0
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External magnetic field: -0.03804 -0.04887 -0.06097
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417942
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magnetization : 0.351871 0.467087 0.584013
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magnetization/charge: 0.054826 0.072778 0.090997
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polar coord.: r, theta, phi [deg] : 0.826471 45.038302 53.008135
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==============================================================================
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total cpu time spent up to now is 22.89 secs
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total energy = -55.65190907 Ry
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Harris-Foulkes estimate = -55.65078228 Ry
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estimated scf accuracy < 0.15628699 Ry
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total magnetization = -0.73 -0.95 -1.18 Bohr mag/cell
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absolute magnetization = 1.68 Bohr mag/cell
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Magnetic field = -0.0380440 -0.0488670 -0.0609687 Ry
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lambda = 0.50 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 2.0
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External magnetic field: -0.07864 -0.10242 -0.12788
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.426344
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magnetization : 0.341145 0.452673 0.565745
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magnetization/charge: 0.053085 0.070440 0.088035
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polar coord.: r, theta, phi [deg] : 0.800850 45.054748 52.997406
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==============================================================================
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total cpu time spent up to now is 24.60 secs
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total energy = -55.90852326 Ry
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Harris-Foulkes estimate = -55.65192294 Ry
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estimated scf accuracy < 0.15716276 Ry
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total magnetization = -0.75 -0.95 -1.18 Bohr mag/cell
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absolute magnetization = 1.69 Bohr mag/cell
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Magnetic field = -0.0786448 -0.1024195 -0.1278771 Ry
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lambda = 0.50 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 2.3
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External magnetic field: 0.02453 0.03189 0.03982
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.426740
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magnetization : 0.278948 0.372186 0.465431
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magnetization/charge: 0.043404 0.057912 0.072421
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polar coord.: r, theta, phi [deg] : 0.657997 44.980669 53.148988
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==============================================================================
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total cpu time spent up to now is 26.35 secs
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total energy = -55.02253476 Ry
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Harris-Foulkes estimate = -55.99093080 Ry
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estimated scf accuracy < 0.36420561 Ry
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total magnetization = -1.44 -1.87 -2.33 Bohr mag/cell
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absolute magnetization = 3.31 Bohr mag/cell
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Magnetic field = 0.0245271 0.0318913 0.0398167 Ry
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lambda = 0.50 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 1.3
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External magnetic field: 0.04272 0.05727 0.07152
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.438642
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magnetization : 0.211382 0.281156 0.351425
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magnetization/charge: 0.032830 0.043667 0.054581
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polar coord.: r, theta, phi [deg] : 0.497223 45.026774 53.063042
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==============================================================================
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total cpu time spent up to now is 27.94 secs
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total energy = -55.65085949 Ry
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Harris-Foulkes estimate = -55.59779383 Ry
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estimated scf accuracy < 0.05054448 Ry
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total magnetization = 0.86 1.12 1.40 Bohr mag/cell
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absolute magnetization = 1.99 Bohr mag/cell
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Magnetic field = 0.0427179 0.0572654 0.0715212 Ry
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lambda = 0.50 Ry
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iteration # 12 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.17E-05, avg # of iterations = 3.3
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External magnetic field: -0.00047 -0.00024 0.00024
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.425130
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magnetization : 0.269045 0.358104 0.447107
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magnetization/charge: 0.041874 0.055735 0.069587
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polar coord.: r, theta, phi [deg] : 0.632873 45.051426 53.082318
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==============================================================================
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total cpu time spent up to now is 29.90 secs
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total energy = -55.45864942 Ry
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Harris-Foulkes estimate = -55.66538409 Ry
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estimated scf accuracy < 0.12025819 Ry
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|
total magnetization = 1.17 1.56 1.95 Bohr mag/cell
|
|
absolute magnetization = 2.76 Bohr mag/cell
|
|
Magnetic field = -0.0004652 -0.0002425 0.0002431 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.5
|
|
External magnetic field: -0.00700 -0.00932 -0.01003
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.425597
|
|
magnetization : 0.275037 0.366446 0.456527
|
|
magnetization/charge: 0.042803 0.057029 0.071048
|
|
polar coord.: r, theta, phi [deg] : 0.646796 45.103474 53.109799
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 31.50 secs
|
|
|
|
total energy = -55.54298643 Ry
|
|
Harris-Foulkes estimate = -55.54463474 Ry
|
|
estimated scf accuracy < 0.00672093 Ry
|
|
|
|
total magnetization = 0.35 0.47 0.61 Bohr mag/cell
|
|
absolute magnetization = 0.85 Bohr mag/cell
|
|
Magnetic field = -0.0069975 -0.0093188 -0.0100312 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00774 -0.00924 -0.01175
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.426802
|
|
magnetization : 0.278519 0.370047 0.462782
|
|
magnetization/charge: 0.043337 0.057579 0.072008
|
|
polar coord.: r, theta, phi [deg] : 0.654733 45.022785 53.032740
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 33.05 secs
|
|
|
|
total energy = -55.54755257 Ry
|
|
Harris-Foulkes estimate = -55.54684284 Ry
|
|
estimated scf accuracy < 0.00751449 Ry
|
|
|
|
total magnetization = 0.11 0.15 0.25 Bohr mag/cell
|
|
absolute magnetization = 0.34 Bohr mag/cell
|
|
Magnetic field = -0.0077402 -0.0092430 -0.0117545 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00562 0.00806 0.01021
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.430481
|
|
magnetization : 0.233411 0.310505 0.387965
|
|
magnetization/charge: 0.036298 0.048286 0.060332
|
|
polar coord.: r, theta, phi [deg] : 0.549009 45.035829 53.067306
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 34.60 secs
|
|
|
|
total energy = -55.53381003 Ry
|
|
Harris-Foulkes estimate = -55.54760415 Ry
|
|
estimated scf accuracy < 0.00866357 Ry
|
|
|
|
total magnetization = 0.09 0.16 0.20 Bohr mag/cell
|
|
absolute magnetization = 0.30 Bohr mag/cell
|
|
Magnetic field = 0.0056244 0.0080605 0.0102116 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.3
|
|
External magnetic field: 0.00066 0.00098 0.00134
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.425277
|
|
magnetization : 0.281740 0.375198 0.468925
|
|
magnetization/charge: 0.043849 0.058394 0.072981
|
|
polar coord.: r, theta, phi [deg] : 0.663357 45.016925 53.096708
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 36.19 secs
|
|
|
|
total energy = -55.54486499 Ry
|
|
Harris-Foulkes estimate = -55.54584430 Ry
|
|
estimated scf accuracy < 0.01991622 Ry
|
|
|
|
total magnetization = 0.48 0.65 0.82 Bohr mag/cell
|
|
absolute magnetization = 1.15 Bohr mag/cell
|
|
Magnetic field = 0.0006597 0.0009842 0.0013383 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.1
|
|
External magnetic field: -0.00454 -0.00508 -0.00618
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.428577
|
|
magnetization : 0.296262 0.393604 0.491850
|
|
magnetization/charge: 0.046085 0.061227 0.076510
|
|
polar coord.: r, theta, phi [deg] : 0.696140 45.046040 53.031565
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 37.75 secs
|
|
|
|
total energy = -55.54433203 Ry
|
|
Harris-Foulkes estimate = -55.54596743 Ry
|
|
estimated scf accuracy < 0.00732685 Ry
|
|
|
|
total magnetization = 0.41 0.55 0.69 Bohr mag/cell
|
|
absolute magnetization = 0.97 Bohr mag/cell
|
|
Magnetic field = -0.0045384 -0.0050843 -0.0061810 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.01046 -0.01366 -0.01709
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.429602
|
|
magnetization : 0.327543 0.435706 0.544637
|
|
magnetization/charge: 0.050943 0.067766 0.084708
|
|
polar coord.: r, theta, phi [deg] : 0.770554 45.023893 53.065879
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 39.29 secs
|
|
|
|
total energy = -55.54664763 Ry
|
|
Harris-Foulkes estimate = -55.54579026 Ry
|
|
estimated scf accuracy < 0.00494010 Ry
|
|
|
|
total magnetization = 0.26 0.38 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.68 Bohr mag/cell
|
|
Magnetic field = -0.0104605 -0.0136624 -0.0170948 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00346 -0.00183 -0.00294
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.383006
|
|
magnetization : 0.365994 0.484991 0.606820
|
|
magnetization/charge: 0.057339 0.075982 0.095068
|
|
polar coord.: r, theta, phi [deg] : 0.858719 45.036432 52.960330
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 40.84 secs
|
|
|
|
total energy = -55.53076476 Ry
|
|
Harris-Foulkes estimate = -55.54902483 Ry
|
|
estimated scf accuracy < 0.01109092 Ry
|
|
|
|
total magnetization = 0.11 0.15 0.19 Bohr mag/cell
|
|
absolute magnetization = 0.37 Bohr mag/cell
|
|
Magnetic field = -0.0034627 -0.0018302 -0.0029351 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 2.3
|
|
External magnetic field: -0.01664 -0.02121 -0.02615
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.400376
|
|
magnetization : 0.349128 0.464187 0.579687
|
|
magnetization/charge: 0.054548 0.072525 0.090571
|
|
polar coord.: r, theta, phi [deg] : 0.820608 45.056289 53.052117
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 42.85 secs
|
|
|
|
total energy = -55.53187503 Ry
|
|
Harris-Foulkes estimate = -55.54710008 Ry
|
|
estimated scf accuracy < 0.00834268 Ry
|
|
|
|
total magnetization = 0.44 0.68 0.83 Bohr mag/cell
|
|
absolute magnetization = 1.24 Bohr mag/cell
|
|
Magnetic field = -0.0166376 -0.0212088 -0.0261497 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.3
|
|
External magnetic field: -0.00740 -0.00998 -0.01223
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.408486
|
|
magnetization : 0.312800 0.417104 0.521071
|
|
magnetization/charge: 0.048810 0.065086 0.081309
|
|
polar coord.: r, theta, phi [deg] : 0.737112 45.016079 53.132529
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 44.44 secs
|
|
|
|
total energy = -55.54093201 Ry
|
|
Harris-Foulkes estimate = -55.55309398 Ry
|
|
estimated scf accuracy < 0.02335809 Ry
|
|
|
|
total magnetization = -0.06 -0.04 -0.04 Bohr mag/cell
|
|
absolute magnetization = 0.24 Bohr mag/cell
|
|
Magnetic field = -0.0074031 -0.0099780 -0.0122325 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-05, avg # of iterations = 1.1
|
|
External magnetic field: -0.00401 -0.00532 -0.00681
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411331
|
|
magnetization : 0.309586 0.412755 0.516077
|
|
magnetization/charge: 0.048287 0.064379 0.080494
|
|
polar coord.: r, theta, phi [deg] : 0.729757 44.993267 53.128286
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 46.00 secs
|
|
|
|
total energy = -55.54377437 Ry
|
|
Harris-Foulkes estimate = -55.54562015 Ry
|
|
estimated scf accuracy < 0.00153252 Ry
|
|
|
|
total magnetization = 0.20 0.27 0.34 Bohr mag/cell
|
|
absolute magnetization = 0.55 Bohr mag/cell
|
|
Magnetic field = -0.0040099 -0.0053240 -0.0068122 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00336 -0.00452 -0.00570
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411126
|
|
magnetization : 0.309388 0.412523 0.515690
|
|
magnetization/charge: 0.048258 0.064345 0.080437
|
|
polar coord.: r, theta, phi [deg] : 0.729268 44.997816 53.130445
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 47.54 secs
|
|
|
|
total energy = -55.54481628 Ry
|
|
Harris-Foulkes estimate = -55.54478190 Ry
|
|
estimated scf accuracy < 0.00007098 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.53 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
Magnetic field = -0.0033555 -0.0045191 -0.0057049 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.87E-07, avg # of iterations = 1.3
|
|
External magnetic field: -0.00447 -0.00503 -0.00818
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411952
|
|
magnetization : 0.311327 0.414219 0.519548
|
|
magnetization/charge: 0.048554 0.064601 0.081028
|
|
polar coord.: r, theta, phi [deg] : 0.733779 44.924033 53.071521
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 49.12 secs
|
|
|
|
total energy = -55.54469401 Ry
|
|
Harris-Foulkes estimate = -55.54485527 Ry
|
|
estimated scf accuracy < 0.00022557 Ry
|
|
|
|
total magnetization = 0.34 0.45 0.56 Bohr mag/cell
|
|
absolute magnetization = 0.83 Bohr mag/cell
|
|
Magnetic field = -0.0044739 -0.0050331 -0.0081826 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.87E-07, avg # of iterations = 4.6
|
|
External magnetic field: -0.00429 -0.00570 -0.00703
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412282
|
|
magnetization : 0.310531 0.414056 0.517426
|
|
magnetization/charge: 0.048428 0.064572 0.080693
|
|
polar coord.: r, theta, phi [deg] : 0.731848 45.007587 53.131086
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 51.29 secs
|
|
|
|
total energy = -55.54474976 Ry
|
|
Harris-Foulkes estimate = -55.54480758 Ry
|
|
estimated scf accuracy < 0.00005278 Ry
|
|
|
|
total magnetization = 0.31 0.44 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0042877 -0.0057036 -0.0070305 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.60E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00413 -0.00550 -0.00679
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412143
|
|
magnetization : 0.310462 0.413949 0.517318
|
|
magnetization/charge: 0.048418 0.064557 0.080678
|
|
polar coord.: r, theta, phi [deg] : 0.731682 45.006616 53.130068
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 52.84 secs
|
|
|
|
total energy = -55.54478444 Ry
|
|
Harris-Foulkes estimate = -55.54478091 Ry
|
|
estimated scf accuracy < 0.00001450 Ry
|
|
|
|
total magnetization = 0.31 0.42 0.52 Bohr mag/cell
|
|
absolute magnetization = 0.78 Bohr mag/cell
|
|
Magnetic field = -0.0041311 -0.0054961 -0.0067858 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00414 -0.00587 -0.00732
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412100
|
|
magnetization : 0.311348 0.415451 0.519272
|
|
magnetization/charge: 0.048556 0.064792 0.080983
|
|
polar coord.: r, theta, phi [deg] : 0.734289 44.994316 53.151324
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 54.38 secs
|
|
|
|
total energy = -55.54477690 Ry
|
|
Harris-Foulkes estimate = -55.54478667 Ry
|
|
estimated scf accuracy < 0.00003309 Ry
|
|
|
|
total magnetization = 0.32 0.42 0.53 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
Magnetic field = -0.0041361 -0.0058652 -0.0073175 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00452 -0.00597 -0.00746
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412170
|
|
magnetization : 0.312053 0.415999 0.519973
|
|
magnetization/charge: 0.048666 0.064876 0.081092
|
|
polar coord.: r, theta, phi [deg] : 0.735394 45.003178 53.125361
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 55.93 secs
|
|
|
|
total energy = -55.54478004 Ry
|
|
Harris-Foulkes estimate = -55.54478270 Ry
|
|
estimated scf accuracy < 0.00000907 Ry
|
|
|
|
total magnetization = 0.32 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0045200 -0.0059729 -0.0074623 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00451 -0.00601 -0.00751
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412268
|
|
magnetization : 0.312410 0.416531 0.520639
|
|
magnetization/charge: 0.048721 0.064959 0.081194
|
|
polar coord.: r, theta, phi [deg] : 0.736317 45.001782 53.129074
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 57.48 secs
|
|
|
|
total energy = -55.54478311 Ry
|
|
Harris-Foulkes estimate = -55.54478272 Ry
|
|
estimated scf accuracy < 0.00000100 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045096 -0.0060149 -0.0075067 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00452 -0.00600 -0.00750
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412198
|
|
magnetization : 0.312223 0.416264 0.520319
|
|
magnetization/charge: 0.048692 0.064918 0.081145
|
|
polar coord.: r, theta, phi [deg] : 0.735861 45.001490 53.127890
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 59.02 secs
|
|
|
|
total energy = -55.54478304 Ry
|
|
Harris-Foulkes estimate = -55.54478318 Ry
|
|
estimated scf accuracy < 0.00000037 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045182 -0.0060021 -0.0075016 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00459 -0.00612 -0.00765
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412153
|
|
magnetization : 0.312459 0.416608 0.520752
|
|
magnetization/charge: 0.048729 0.064972 0.081213
|
|
polar coord.: r, theta, phi [deg] : 0.736462 45.000535 53.129835
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 60.57 secs
|
|
|
|
total energy = -55.54478466 Ry
|
|
Harris-Foulkes estimate = -55.54478306 Ry
|
|
estimated scf accuracy < 0.00000036 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045899 -0.0061202 -0.0076469 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.46E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00456 -0.00607 -0.00759
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412148
|
|
magnetization : 0.312348 0.416458 0.520568
|
|
magnetization/charge: 0.048712 0.064948 0.081185
|
|
polar coord.: r, theta, phi [deg] : 0.736200 45.000425 53.129710
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 62.11 secs
|
|
|
|
total energy = -55.54478408 Ry
|
|
Harris-Foulkes estimate = -55.54478518 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
total magnetization = 0.30 0.40 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045558 -0.0060720 -0.0075888 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 33 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00606 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412148
|
|
magnetization : 0.312326 0.416431 0.520535
|
|
magnetization/charge: 0.048708 0.064944 0.081179
|
|
polar coord.: r, theta, phi [deg] : 0.736151 45.000290 53.129841
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 63.66 secs
|
|
|
|
total energy = -55.54478399 Ry
|
|
Harris-Foulkes estimate = -55.54478417 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045481 -0.0060624 -0.0075772 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 34 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-11, avg # of iterations = 3.3
|
|
External magnetic field: -0.00457 -0.00615 -0.00771
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412149
|
|
magnetization : 0.312350 0.416518 0.520672
|
|
magnetization/charge: 0.048712 0.064958 0.081201
|
|
polar coord.: r, theta, phi [deg] : 0.736308 44.997418 53.133517
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 65.73 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0427 7.2419 12.7593 12.7593 13.0874 13.0874 13.1315 13.4839
|
|
13.7019 14.2562 14.6495 15.2721 36.1709 36.3036 38.6302 38.6303
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2501 9.4065 11.8379 11.8379 12.1232 12.1232 14.3918 14.3918
|
|
14.9863 14.9863 15.4335 15.7935 31.7726 31.7726 31.8290 31.8290
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3564 11.6390 11.6390 11.8380 12.0834 14.8005 14.8005
|
|
15.2401 15.2401 22.6997 22.6997 22.7909 22.7909 25.2068 25.2214
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6518
|
|
15.1121 15.2882 19.4974 19.6164 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4084 10.5100 10.6723 10.8528 14.5279 14.5279 14.8952 14.8952
|
|
15.1233 15.5461 20.2840 20.3239 27.6812 27.6812 27.7978 27.7978
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0427 7.2419 12.7593 12.7593 13.0874 13.0874 13.1315 13.4839
|
|
13.7019 14.2563 14.6495 15.2721 36.1709 36.3036 38.6299 38.6302
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0427 7.2419 12.7593 12.7593 13.0874 13.0874 13.1315 13.4839
|
|
13.7019 14.2562 14.6494 15.2722 36.1709 36.3036 38.5032 38.5033
|
|
|
|
k = 0.0000 0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9318 16.3130 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9318 16.3130 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9318 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9318 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0423 10.1071 12.0740 12.3671 12.4513 12.7150 14.0059 14.4647
|
|
15.2625 15.6866 15.9319 16.3129 26.5051 26.5554 33.9091 34.0434
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2501 9.4065 11.8379 11.8379 12.1232 12.1232 14.3918 14.3918
|
|
14.9863 14.9863 15.4335 15.7935 31.7726 31.7726 31.8290 31.8290
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2501 9.4065 11.8379 11.8379 12.1232 12.1232 14.3918 14.3918
|
|
14.9863 14.9863 15.4335 15.7935 31.7726 31.7726 31.8290 31.8290
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2501 9.4065 11.8379 11.8379 12.1232 12.1232 14.3918 14.3918
|
|
14.9863 14.9863 15.4335 15.7935 31.7726 31.7726 31.8290 31.8290
|
|
|
|
k = 0.2500-0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3564 11.6390 11.6390 11.8380 12.0834 14.8005 14.8005
|
|
15.2401 15.2401 22.6997 22.6997 22.7909 22.7909 25.2068 25.2214
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3564 11.6390 11.6390 11.8380 12.0834 14.8005 14.8005
|
|
15.2401 15.2401 22.6997 22.6997 22.7909 22.7909 25.2068 25.2214
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3564 11.6390 11.6390 11.8380 12.0834 14.8005 14.8005
|
|
15.2401 15.2401 22.6997 22.6997 22.7909 22.7909 25.2068 25.2214
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6518
|
|
15.1121 15.2882 19.4974 19.6165 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6518
|
|
15.1121 15.2882 19.4974 19.6164 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6518
|
|
15.1121 15.2882 19.4974 19.6164 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6519
|
|
15.1121 15.2882 19.4974 19.6164 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5872 10.7504 11.3659 11.6098 12.9467 13.0623 14.5328 14.6519
|
|
15.1121 15.2882 19.4974 19.6164 23.3527 23.4708 29.5319 29.5951
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4084 10.5100 10.6723 10.8528 14.5279 14.5279 14.8952 14.8952
|
|
15.1233 15.5461 20.2840 20.3239 27.6812 27.6812 27.7978 27.7978
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4084 10.5100 10.6723 10.8528 14.5279 14.5279 14.8952 14.8952
|
|
15.1233 15.5461 20.2840 20.3239 27.6812 27.6812 27.7978 27.7978
|
|
|
|
the Fermi energy is 14.8545 ev
|
|
|
|
! total energy = -55.54478569 Ry
|
|
Harris-Foulkes estimate = -55.54478399 Ry
|
|
estimated scf accuracy < 9.3E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97515163 Ry
|
|
hartree contribution = 6.03002144 Ry
|
|
xc contribution = -25.89294690 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01239980 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045720 -0.0061515 -0.0077149 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 34 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 1m 5.87s CPU time, 1m13.50s wall time
|
|
|
|
init_run : 2.02s CPU
|
|
electrons : 63.44s CPU
|
|
|
|
|
|
electrons : 63.44s CPU
|
|
c_bands : 47.39s CPU ( 34 calls, 1.394 s avg)
|
|
sum_band : 12.19s CPU ( 34 calls, 0.359 s avg)
|
|
v_of_rho : 1.05s CPU ( 35 calls, 0.030 s avg)
|
|
v_h : 0.05s CPU ( 35 calls, 0.001 s avg)
|
|
v_xc : 1.00s CPU ( 35 calls, 0.028 s avg)
|
|
newd : 1.63s CPU ( 35 calls, 0.046 s avg)
|
|
mix_rho : 0.08s CPU ( 34 calls, 0.002 s avg)
|
|
|
|
c_bands : 47.39s CPU ( 34 calls, 1.394 s avg)
|
|
init_us_2 : 0.48s CPU ( 2208 calls, 0.000 s avg)
|
|
cegterg : 45.76s CPU ( 1088 calls, 0.042 s avg)
|
|
|
|
sum_band : 12.19s CPU ( 34 calls, 0.359 s avg)
|
|
becsum : 0.21s CPU ( 1088 calls, 0.000 s avg)
|
|
addusdens : 2.78s CPU ( 34 calls, 0.082 s avg)
|
|
|
|
wfcrot : 0.44s CPU ( 32 calls, 0.014 s avg)
|
|
cegterg : 45.76s CPU ( 1088 calls, 0.042 s avg)
|
|
h_psi : 27.75s CPU ( 3424 calls, 0.008 s avg)
|
|
g_psi : 0.42s CPU ( 2304 calls, 0.000 s avg)
|
|
overlap : 3.13s CPU ( 2304 calls, 0.001 s avg)
|
|
diaghg : 7.51s CPU ( 3392 calls, 0.002 s avg)
|
|
update : 2.02s CPU ( 2304 calls, 0.001 s avg)
|
|
last : 1.43s CPU ( 1153 calls, 0.001 s avg)
|
|
|
|
h_psi : 27.75s CPU ( 3424 calls, 0.008 s avg)
|
|
init : 1.44s CPU ( 3424 calls, 0.000 s avg)
|
|
firstfft : 11.47s CPU ( 40412 calls, 0.000 s avg)
|
|
secondfft : 9.28s CPU ( 40412 calls, 0.000 s avg)
|
|
add_vuspsi : 1.89s CPU ( 3424 calls, 0.001 s avg)
|
|
s_psi : 1.84s CPU ( 3424 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 1.90s CPU ( 4512 calls, 0.000 s avg)
|
|
cft3 : 0.94s CPU ( 865 calls, 0.001 s avg)
|
|
cft3s : 20.62s CPU ( 196740 calls, 0.000 s avg)
|
|
interpolate : 0.40s CPU ( 276 calls, 0.001 s avg)
|
|
davcio : 0.04s CPU ( 3296 calls, 0.000 s avg)
|
|
|