mirror of https://gitlab.com/QEF/q-e.git
1262 lines
56 KiB
Plaintext
1262 lines
56 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:44:30
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Ultrasoft (Vanderbilt) Pseudopotentials and 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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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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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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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 2.34 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 8.64 secs
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total energy = -49.81674891 Ry
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Harris-Foulkes estimate = -91.11055462 Ry
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estimated scf accuracy < 2.17487313 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 12.94 secs
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total energy = -54.07028022 Ry
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Harris-Foulkes estimate = -56.28731884 Ry
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estimated scf accuracy < 0.19924396 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] : 0.621967 44.990062 53.103843
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==============================================================================
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total cpu time spent up to now is 15.19 secs
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total energy = -53.83164345 Ry
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Harris-Foulkes estimate = -57.46861129 Ry
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estimated scf accuracy < 0.65753650 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 16.91 secs
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total energy = -55.42051533 Ry
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Harris-Foulkes estimate = -55.87740018 Ry
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estimated scf accuracy < 0.14289995 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 0.437766 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 18.60 secs
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total energy = -55.54634487 Ry
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Harris-Foulkes estimate = -55.54542036 Ry
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estimated scf accuracy < 0.00332877 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 0.0004542 0.0005576 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 = 4.16E-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 : 0.352351 0.467719 0.584810
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magnetization/charge: 0.054903 0.072880 0.091125
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polar coord.: r, theta, phi [deg] : 0.827596 45.038010 53.007880
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==============================================================================
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total cpu time spent up to now is 20.85 secs
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total energy = -55.52110343 Ry
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Harris-Foulkes estimate = -55.54682254 Ry
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estimated scf accuracy < 0.00491640 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 = -0.0358262 -0.0459435 -0.0573165 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 = 4.16E-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 : 0.351597 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 45.011311 53.069338
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==============================================================================
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total cpu time spent up to now is 22.61 secs
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total energy = -55.65057481 Ry
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Harris-Foulkes estimate = -55.63889551 Ry
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estimated scf accuracy < 0.14641828 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 = -0.0371525 -0.0487822 -0.0609475 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 = 4.16E-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 : 0.351872 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] : 0.826472 45.038305 53.008134
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==============================================================================
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total cpu time spent up to now is 24.30 secs
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total energy = -55.65190999 Ry
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Harris-Foulkes estimate = -55.65078322 Ry
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estimated scf accuracy < 0.15616861 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 = -0.0380442 -0.0488672 -0.0609689 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 = 4.16E-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 : 0.341146 0.452674 0.565746
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magnetization/charge: 0.053086 0.070440 0.088036
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polar coord.: r, theta, phi [deg] : 0.800852 45.054756 52.997421
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==============================================================================
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total cpu time spent up to now is 26.15 secs
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total energy = -55.90852079 Ry
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Harris-Foulkes estimate = -55.65192386 Ry
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estimated scf accuracy < 0.15710443 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 = -0.0786442 -0.1024190 -0.1278764 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 = 4.16E-05, avg # of iterations = 2.3
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External magnetic field: 0.02451 0.03188 0.03980
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.426735
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magnetization : 0.278965 0.372208 0.465459
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magnetization/charge: 0.043407 0.057916 0.072425
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polar coord.: r, theta, phi [deg] : 0.658037 44.980679 53.148969
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==============================================================================
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total cpu time spent up to now is 28.06 secs
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total energy = -55.02263953 Ry
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Harris-Foulkes estimate = -55.99092605 Ry
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estimated scf accuracy < 0.36403127 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 = 0.0245148 0.0318754 0.0397969 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 = 4.16E-05, avg # of iterations = 1.3
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External magnetic field: 0.04275 0.05731 0.07157
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.438654
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magnetization : 0.211325 0.281081 0.351331
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magnetization/charge: 0.032821 0.043655 0.054566
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polar coord.: r, theta, phi [deg] : 0.497089 45.026791 53.063077
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==============================================================================
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total cpu time spent up to now is 29.79 secs
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total energy = -55.65094857 Ry
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Harris-Foulkes estimate = -55.59775628 Ry
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estimated scf accuracy < 0.05011591 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 = 0.0427505 0.0573083 0.0715749 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 = 4.16E-05, avg # of iterations = 3.3
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External magnetic field: -0.00049 -0.00027 0.00021
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.425137
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magnetization : 0.269068 0.358134 0.447145
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magnetization/charge: 0.041877 0.055740 0.069593
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polar coord.: r, theta, phi [deg] : 0.632927 45.051407 53.082287
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==============================================================================
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total cpu time spent up to now is 31.90 secs
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total energy = -55.45840129 Ry
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Harris-Foulkes estimate = -55.66554286 Ry
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estimated scf accuracy < 0.12011401 Ry
|
|
|
|
total magnetization = 1.17 1.56 1.95 Bohr mag/cell
|
|
absolute magnetization = 2.76 Bohr mag/cell
|
|
Magnetic field = -0.0004860 -0.0002696 0.0002085 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.5
|
|
External magnetic field: -0.00699 -0.00931 -0.01002
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.425605
|
|
magnetization : 0.275034 0.366439 0.456525
|
|
magnetization/charge: 0.042803 0.057028 0.071048
|
|
polar coord.: r, theta, phi [deg] : 0.646789 45.103160 53.109594
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 33.65 secs
|
|
|
|
total energy = -55.54301198 Ry
|
|
Harris-Foulkes estimate = -55.54462934 Ry
|
|
estimated scf accuracy < 0.00669506 Ry
|
|
|
|
total magnetization = 0.34 0.47 0.61 Bohr mag/cell
|
|
absolute magnetization = 0.85 Bohr mag/cell
|
|
Magnetic field = -0.0069901 -0.0093061 -0.0100221 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00773 -0.00923 -0.01174
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.426810
|
|
magnetization : 0.278499 0.370022 0.462748
|
|
magnetization/charge: 0.043334 0.057575 0.072003
|
|
polar coord.: r, theta, phi [deg] : 0.654686 45.022861 53.032882
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 35.35 secs
|
|
|
|
total energy = -55.54754352 Ry
|
|
Harris-Foulkes estimate = -55.54683631 Ry
|
|
estimated scf accuracy < 0.00750390 Ry
|
|
|
|
total magnetization = 0.11 0.15 0.25 Bohr mag/cell
|
|
absolute magnetization = 0.34 Bohr mag/cell
|
|
Magnetic field = -0.0077301 -0.0092316 -0.0117383 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00557 0.00799 0.01013
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.430457
|
|
magnetization : 0.233508 0.310635 0.388127
|
|
magnetization/charge: 0.036313 0.048307 0.060358
|
|
polar coord.: r, theta, phi [deg] : 0.549238 45.035876 53.067415
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 37.04 secs
|
|
|
|
total energy = -55.53387708 Ry
|
|
Harris-Foulkes estimate = -55.54759472 Ry
|
|
estimated scf accuracy < 0.00865006 Ry
|
|
|
|
total magnetization = 0.09 0.16 0.20 Bohr mag/cell
|
|
absolute magnetization = 0.30 Bohr mag/cell
|
|
Magnetic field = 0.0055745 0.0079933 0.0101287 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.3
|
|
External magnetic field: 0.00066 0.00099 0.00134
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.425295
|
|
magnetization : 0.281700 0.375144 0.468858
|
|
magnetization/charge: 0.043842 0.058385 0.072971
|
|
polar coord.: r, theta, phi [deg] : 0.663262 45.016931 53.096673
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 38.78 secs
|
|
|
|
total energy = -55.54488508 Ry
|
|
Harris-Foulkes estimate = -55.54579706 Ry
|
|
estimated scf accuracy < 0.01977086 Ry
|
|
|
|
total magnetization = 0.48 0.65 0.82 Bohr mag/cell
|
|
absolute magnetization = 1.15 Bohr mag/cell
|
|
Magnetic field = 0.0006603 0.0009854 0.0013394 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.1
|
|
External magnetic field: -0.00453 -0.00508 -0.00618
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.428610
|
|
magnetization : 0.296227 0.393559 0.491794
|
|
magnetization/charge: 0.046080 0.061220 0.076501
|
|
polar coord.: r, theta, phi [deg] : 0.696061 45.046003 53.031621
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 40.48 secs
|
|
|
|
total energy = -55.54433678 Ry
|
|
Harris-Foulkes estimate = -55.54596658 Ry
|
|
estimated scf accuracy < 0.00732953 Ry
|
|
|
|
total magnetization = 0.41 0.55 0.69 Bohr mag/cell
|
|
absolute magnetization = 0.97 Bohr mag/cell
|
|
Magnetic field = -0.0045342 -0.0050806 -0.0061769 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.01047 -0.01367 -0.01711
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.429660
|
|
magnetization : 0.327576 0.435743 0.544684
|
|
magnetization/charge: 0.050948 0.067771 0.084714
|
|
polar coord.: r, theta, phi [deg] : 0.770622 45.024016 53.065430
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 42.18 secs
|
|
|
|
total energy = -55.54665588 Ry
|
|
Harris-Foulkes estimate = -55.54579356 Ry
|
|
estimated scf accuracy < 0.00495685 Ry
|
|
|
|
total magnetization = 0.26 0.38 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.68 Bohr mag/cell
|
|
Magnetic field = -0.0104711 -0.0136716 -0.0171074 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00335 -0.00167 -0.00274
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.383052
|
|
magnetization : 0.365683 0.484570 0.606295
|
|
magnetization/charge: 0.057290 0.075915 0.094985
|
|
polar coord.: r, theta, phi [deg] : 0.857978 45.036509 52.959785
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 43.87 secs
|
|
|
|
total energy = -55.53067283 Ry
|
|
Harris-Foulkes estimate = -55.54904086 Ry
|
|
estimated scf accuracy < 0.01113301 Ry
|
|
|
|
total magnetization = 0.11 0.15 0.19 Bohr mag/cell
|
|
absolute magnetization = 0.37 Bohr mag/cell
|
|
Magnetic field = -0.0033528 -0.0016745 -0.0027418 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 2.3
|
|
External magnetic field: -0.01671 -0.02129 -0.02625
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.400300
|
|
magnetization : 0.349369 0.464495 0.580069
|
|
magnetization/charge: 0.054586 0.072574 0.090632
|
|
polar coord.: r, theta, phi [deg] : 0.821154 45.056700 53.051453
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 46.07 secs
|
|
|
|
total energy = -55.53160363 Ry
|
|
Harris-Foulkes estimate = -55.54721903 Ry
|
|
estimated scf accuracy < 0.00839720 Ry
|
|
|
|
total magnetization = 0.44 0.69 0.84 Bohr mag/cell
|
|
absolute magnetization = 1.24 Bohr mag/cell
|
|
Magnetic field = -0.0167063 -0.0212899 -0.0262475 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.3
|
|
External magnetic field: -0.00741 -0.00998 -0.01223
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.408460
|
|
magnetization : 0.312833 0.417138 0.521109
|
|
magnetization/charge: 0.048816 0.065092 0.081316
|
|
polar coord.: r, theta, phi [deg] : 0.737172 45.016513 53.131921
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 47.82 secs
|
|
|
|
total energy = -55.54086673 Ry
|
|
Harris-Foulkes estimate = -55.55318085 Ry
|
|
estimated scf accuracy < 0.02359256 Ry
|
|
|
|
total magnetization = -0.06 -0.05 -0.05 Bohr mag/cell
|
|
absolute magnetization = 0.25 Bohr mag/cell
|
|
Magnetic field = -0.0074122 -0.0099829 -0.0122350 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-05, avg # of iterations = 1.1
|
|
External magnetic field: -0.00403 -0.00535 -0.00685
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411332
|
|
magnetization : 0.309604 0.412779 0.516107
|
|
magnetization/charge: 0.048290 0.064383 0.080499
|
|
polar coord.: r, theta, phi [deg] : 0.729800 44.993273 53.128307
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 49.54 secs
|
|
|
|
total energy = -55.54378451 Ry
|
|
Harris-Foulkes estimate = -55.54562080 Ry
|
|
estimated scf accuracy < 0.00153717 Ry
|
|
|
|
total magnetization = 0.20 0.27 0.34 Bohr mag/cell
|
|
absolute magnetization = 0.55 Bohr mag/cell
|
|
Magnetic field = -0.0040306 -0.0053519 -0.0068467 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: -0.00335 -0.00450 -0.00570
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411124
|
|
magnetization : 0.309371 0.412488 0.515662
|
|
magnetization/charge: 0.048255 0.064339 0.080432
|
|
polar coord.: r, theta, phi [deg] : 0.729221 44.997234 53.129674
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 51.25 secs
|
|
|
|
total energy = -55.54481430 Ry
|
|
Harris-Foulkes estimate = -55.54478095 Ry
|
|
estimated scf accuracy < 0.00006604 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.53 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
Magnetic field = -0.0033497 -0.0044990 -0.0056961 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.25E-07, avg # of iterations = 1.4
|
|
External magnetic field: -0.00458 -0.00530 -0.00826
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412050
|
|
magnetization : 0.311563 0.414657 0.519854
|
|
magnetization/charge: 0.048590 0.064668 0.081074
|
|
polar coord.: r, theta, phi [deg] : 0.734343 44.934359 53.079763
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 53.00 secs
|
|
|
|
total energy = -55.54467599 Ry
|
|
Harris-Foulkes estimate = -55.54485660 Ry
|
|
estimated scf accuracy < 0.00022726 Ry
|
|
|
|
total magnetization = 0.34 0.45 0.56 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
Magnetic field = -0.0045844 -0.0053046 -0.0082647 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.25E-07, avg # of iterations = 4.0
|
|
External magnetic field: -0.00430 -0.00574 -0.00705
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412277
|
|
magnetization : 0.310571 0.414127 0.517488
|
|
magnetization/charge: 0.048434 0.064583 0.080703
|
|
polar coord.: r, theta, phi [deg] : 0.731949 45.008634 53.132208
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 55.20 secs
|
|
|
|
total energy = -55.54475160 Ry
|
|
Harris-Foulkes estimate = -55.54480412 Ry
|
|
estimated scf accuracy < 0.00003879 Ry
|
|
|
|
total magnetization = 0.30 0.43 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0043031 -0.0057442 -0.0070484 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.85E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00416 -0.00555 -0.00684
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412154
|
|
magnetization : 0.310574 0.414116 0.517514
|
|
magnetization/charge: 0.048435 0.064583 0.080708
|
|
polar coord.: r, theta, phi [deg] : 0.731962 45.006821 53.131241
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 56.92 secs
|
|
|
|
total energy = -55.54478359 Ry
|
|
Harris-Foulkes estimate = -55.54478070 Ry
|
|
estimated scf accuracy < 0.00001272 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.52 Bohr mag/cell
|
|
absolute magnetization = 0.78 Bohr mag/cell
|
|
Magnetic field = -0.0041563 -0.0055495 -0.0068360 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00396 -0.00574 -0.00714
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412080
|
|
magnetization : 0.310809 0.414832 0.518481
|
|
magnetization/charge: 0.048472 0.064695 0.080860
|
|
polar coord.: r, theta, phi [deg] : 0.733151 44.992813 53.158011
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 58.63 secs
|
|
|
|
total energy = -55.54478178 Ry
|
|
Harris-Foulkes estimate = -55.54478550 Ry
|
|
estimated scf accuracy < 0.00002846 Ry
|
|
|
|
total magnetization = 0.32 0.42 0.53 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
Magnetic field = -0.0039633 -0.0057379 -0.0071398 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00450 -0.00594 -0.00743
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412176
|
|
magnetization : 0.311934 0.415834 0.519778
|
|
magnetization/charge: 0.048647 0.064851 0.081061
|
|
polar coord.: r, theta, phi [deg] : 0.735112 45.002776 53.124962
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 60.35 secs
|
|
|
|
total energy = -55.54477644 Ry
|
|
Harris-Foulkes estimate = -55.54478449 Ry
|
|
estimated scf accuracy < 0.00001996 Ry
|
|
|
|
total magnetization = 0.32 0.41 0.52 Bohr mag/cell
|
|
absolute magnetization = 0.78 Bohr mag/cell
|
|
Magnetic field = -0.0045003 -0.0059416 -0.0074345 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00444 -0.00593 -0.00738
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412311
|
|
magnetization : 0.312272 0.416363 0.520406
|
|
magnetization/charge: 0.048699 0.064932 0.081157
|
|
polar coord.: r, theta, phi [deg] : 0.735999 45.002633 53.130133
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 62.05 secs
|
|
|
|
total energy = -55.54478209 Ry
|
|
Harris-Foulkes estimate = -55.54478237 Ry
|
|
estimated scf accuracy < 0.00000153 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0044355 -0.0059346 -0.0073834 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00450 -0.00598 -0.00747
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412222
|
|
magnetization : 0.312194 0.416222 0.520265
|
|
magnetization/charge: 0.048687 0.064911 0.081136
|
|
polar coord.: r, theta, phi [deg] : 0.735786 45.001583 53.127640
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 63.76 secs
|
|
|
|
total energy = -55.54478245 Ry
|
|
Harris-Foulkes estimate = -55.54478241 Ry
|
|
estimated scf accuracy < 0.00000230 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0045012 -0.0059786 -0.0074739 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00463 -0.00618 -0.00771
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412163
|
|
magnetization : 0.312593 0.416787 0.520968
|
|
magnetization/charge: 0.048750 0.064999 0.081247
|
|
polar coord.: r, theta, phi [deg] : 0.736772 45.000926 53.129853
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 65.46 secs
|
|
|
|
total energy = -55.54478509 Ry
|
|
Harris-Foulkes estimate = -55.54478276 Ry
|
|
estimated scf accuracy < 0.00000068 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0046313 -0.0061776 -0.0077113 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.53E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00457 -0.00609 -0.00760
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412152
|
|
magnetization : 0.312391 0.416512 0.520633
|
|
magnetization/charge: 0.048719 0.064957 0.081195
|
|
polar coord.: r, theta, phi [deg] : 0.736294 45.000649 53.129471
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 67.17 secs
|
|
|
|
total energy = -55.54478412 Ry
|
|
Harris-Foulkes estimate = -55.54478658 Ry
|
|
estimated scf accuracy < 0.00000109 Ry
|
|
|
|
total magnetization = 0.30 0.40 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045674 -0.0060858 -0.0076043 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 33 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.53E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00606 -0.00757
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412147
|
|
magnetization : 0.312327 0.416429 0.520532
|
|
magnetization/charge: 0.048709 0.064944 0.081179
|
|
polar coord.: r, theta, phi [deg] : 0.736149 45.000403 53.129664
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 68.86 secs
|
|
|
|
total energy = -55.54478390 Ry
|
|
Harris-Foulkes estimate = -55.54478444 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045462 -0.0060588 -0.0075728 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 34 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.72E-10, avg # of iterations = 1.3
|
|
External magnetic field: -0.00455 -0.00607 -0.00759
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412143
|
|
magnetization : 0.312344 0.416454 0.520569
|
|
magnetization/charge: 0.048711 0.064948 0.081185
|
|
polar coord.: r, theta, phi [deg] : 0.736196 45.000063 53.129777
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 70.60 secs
|
|
|
|
total energy = -55.54478411 Ry
|
|
Harris-Foulkes estimate = -55.54478393 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045524 -0.0060667 -0.0075868 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 35 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.49E-11, avg # of iterations = 3.3
|
|
External magnetic field: -0.00455 -0.00607 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412146
|
|
magnetization : 0.312331 0.416440 0.520549
|
|
magnetization/charge: 0.048709 0.064946 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736169 45.000099 53.130085
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 72.80 secs
|
|
|
|
total energy = -55.54478405 Ry
|
|
Harris-Foulkes estimate = -55.54478411 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045496 -0.0060659 -0.0075817 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 36 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-11, avg # of iterations = 1.5
|
|
External magnetic field: -0.00453 -0.00605 -0.00759
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412146
|
|
magnetization : 0.312313 0.416425 0.520552
|
|
magnetization/charge: 0.048706 0.064943 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736154 44.998678 53.130610
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 74.56 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.6303 38.6303
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8379 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.6300 38.6303
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.6303 38.6304
|
|
|
|
k = 0.0000 0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9092 34.1125
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8379 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8379 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8379 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k = 0.2500-0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
the Fermi energy is 14.8545 ev
|
|
|
|
! total energy = -55.54478391 Ry
|
|
Harris-Foulkes estimate = -55.54478405 Ry
|
|
estimated scf accuracy < 2.9E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97515847 Ry
|
|
hartree contribution = 6.03000639 Ry
|
|
xc contribution = -25.89293571 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01240098 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045317 -0.0060505 -0.0075850 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 36 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 1m14.71s CPU time, 1m21.39s wall time
|
|
|
|
init_run : 2.06s CPU
|
|
electrons : 72.22s CPU
|
|
|
|
|
|
electrons : 72.22s CPU
|
|
c_bands : 54.88s CPU ( 36 calls, 1.524 s avg)
|
|
sum_band : 13.28s CPU ( 36 calls, 0.369 s avg)
|
|
v_of_rho : 1.13s CPU ( 37 calls, 0.030 s avg)
|
|
v_h : 0.05s CPU ( 37 calls, 0.001 s avg)
|
|
v_xc : 1.07s CPU ( 37 calls, 0.029 s avg)
|
|
newd : 1.66s CPU ( 37 calls, 0.045 s avg)
|
|
mix_rho : 0.44s CPU ( 36 calls, 0.012 s avg)
|
|
|
|
c_bands : 54.88s CPU ( 36 calls, 1.524 s avg)
|
|
init_us_2 : 0.52s CPU ( 2336 calls, 0.000 s avg)
|
|
cegterg : 53.15s CPU ( 1152 calls, 0.046 s avg)
|
|
|
|
sum_band : 13.28s CPU ( 36 calls, 0.369 s avg)
|
|
becsum : 0.22s CPU ( 1152 calls, 0.000 s avg)
|
|
addusdens : 2.95s CPU ( 36 calls, 0.082 s avg)
|
|
|
|
wfcrot : 0.50s CPU ( 32 calls, 0.016 s avg)
|
|
cegterg : 53.15s CPU ( 1152 calls, 0.046 s avg)
|
|
h_psi : 33.21s CPU ( 3561 calls, 0.009 s avg)
|
|
g_psi : 0.43s CPU ( 2377 calls, 0.000 s avg)
|
|
overlap : 4.11s CPU ( 2377 calls, 0.002 s avg)
|
|
diaghg : 7.56s CPU ( 3529 calls, 0.002 s avg)
|
|
update : 2.01s CPU ( 2377 calls, 0.001 s avg)
|
|
last : 1.76s CPU ( 1217 calls, 0.001 s avg)
|
|
|
|
h_psi : 33.21s CPU ( 3561 calls, 0.009 s avg)
|
|
init : 1.98s CPU ( 3561 calls, 0.001 s avg)
|
|
firstfft : 12.44s CPU ( 42400 calls, 0.000 s avg)
|
|
secondfft : 9.76s CPU ( 42400 calls, 0.000 s avg)
|
|
add_vuspsi : 2.00s CPU ( 3561 calls, 0.001 s avg)
|
|
s_psi : 2.01s CPU ( 3561 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 2.70s CPU ( 4713 calls, 0.001 s avg)
|
|
cft3 : 1.15s CPU ( 1055 calls, 0.001 s avg)
|
|
cft3s : 21.68s CPU ( 206756 calls, 0.000 s avg)
|
|
interpolate : 0.42s CPU ( 292 calls, 0.001 s avg)
|
|
davcio : 0.04s CPU ( 3488 calls, 0.000 s avg)
|
|
|