mirror of https://gitlab.com/QEF/q-e.git
1164 lines
52 KiB
Plaintext
1164 lines
52 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:35:37
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Generating pointlists ...
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new r_m : 0.3572
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bravais-lattice index = 3
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lattice parameter (a_0) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-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) = ( 0.7500000 -0.2500000 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 0.71 secs
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per-process dynamical memory: 9.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 13.8
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External magnetic field: 0.13056 0.17370 0.21696
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.446359
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magnetization : 0.234110 0.311683 0.390180
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magnetization/charge: 0.036317 0.048350 0.060527
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polar coord.: r, theta, phi [deg] : 0.551538 44.972956 53.089266
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==============================================================================
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total cpu time spent up to now is 2.54 secs
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total energy = -49.81719842 Ry
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Harris-Foulkes estimate = -91.11127859 Ry
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estimated scf accuracy < 2.17499733 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 = 0.1305631 0.1736956 0.2169555 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: -0.20589 -0.27371 -0.34184
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.429165
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magnetization : 0.514219 0.684341 0.855520
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magnetization/charge: 0.079982 0.106443 0.133069
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polar coord.: r, theta, phi [deg] : 1.210230 45.016233 53.078564
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==============================================================================
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total cpu time spent up to now is 3.74 secs
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total energy = -54.06914925 Ry
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Harris-Foulkes estimate = -56.28645457 Ry
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estimated scf accuracy < 0.19951793 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 = -0.2058912 -0.2737109 -0.3418413 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 = 4.6
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External magnetic field: 0.07343 0.09771 0.12206
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.407114
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magnetization : 0.264599 0.352501 0.440964
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magnetization/charge: 0.041298 0.055017 0.068824
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polar coord.: r, theta, phi [deg] : 0.623473 44.986775 53.106828
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==============================================================================
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total cpu time spent up to now is 4.48 secs
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total energy = -53.83961407 Ry
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Harris-Foulkes estimate = -57.46785425 Ry
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estimated scf accuracy < 0.65781043 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 = 0.0734254 0.0977135 0.1220605 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 = 1.1
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External magnetic field: -0.00170 -0.00227 -0.00286
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412627
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magnetization : 0.330583 0.440363 0.550686
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magnetization/charge: 0.051552 0.068671 0.085875
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polar coord.: r, theta, phi [deg] : 0.778756 44.997596 53.104226
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==============================================================================
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total cpu time spent up to now is 5.01 secs
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total energy = -55.41631842 Ry
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Harris-Foulkes estimate = -55.87270614 Ry
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estimated scf accuracy < 0.14273868 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 = -0.0017029 -0.0022734 -0.0028561 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 = 1.78E-03, avg # of iterations = 1.0
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External magnetic field: 0.00018 0.00025 0.00030
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.411859
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magnetization : 0.328654 0.437792 0.547462
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magnetization/charge: 0.051257 0.068278 0.085383
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polar coord.: r, theta, phi [deg] : 0.774203 44.998111 53.104084
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==============================================================================
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total cpu time spent up to now is 5.54 secs
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total energy = -55.54600526 Ry
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Harris-Foulkes estimate = -55.54495957 Ry
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estimated scf accuracy < 0.00269714 Ry
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total magnetization = 0.41 0.54 0.68 Bohr mag/cell
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absolute magnetization = 0.99 Bohr mag/cell
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Magnetic field = 0.0001828 0.0002494 0.0003005 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 = 3.37E-05, avg # of iterations = 4.4
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External magnetic field: -0.03679 -0.04793 -0.05955
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417589
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magnetization : 0.353383 0.469731 0.587068
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magnetization/charge: 0.055065 0.073194 0.091478
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polar coord.: r, theta, phi [deg] : 0.830768 45.036438 53.045463
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==============================================================================
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total cpu time spent up to now is 6.30 secs
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total energy = -55.52131512 Ry
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Harris-Foulkes estimate = -55.54670384 Ry
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estimated scf accuracy < 0.00468207 Ry
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total magnetization = 0.47 0.62 0.77 Bohr mag/cell
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absolute magnetization = 1.12 Bohr mag/cell
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Magnetic field = -0.0367887 -0.0479304 -0.0595532 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 = 3.37E-05, avg # of iterations = 1.6
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External magnetic field: -0.03764 -0.04948 -0.06163
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417726
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magnetization : 0.352726 0.469270 0.586622
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magnetization/charge: 0.054961 0.073121 0.091407
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polar coord.: r, theta, phi [deg] : 0.829913 45.020994 53.069705
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==============================================================================
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total cpu time spent up to now is 6.85 secs
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total energy = -55.65322494 Ry
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Harris-Foulkes estimate = -55.64638115 Ry
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estimated scf accuracy < 0.15316408 Ry
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total magnetization = -0.72 -0.93 -1.16 Bohr mag/cell
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absolute magnetization = 1.65 Bohr mag/cell
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Magnetic field = -0.0376400 -0.0494799 -0.0616256 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 = 3.37E-05, avg # of iterations = 1.5
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External magnetic field: -0.03952 -0.04999 -0.06161
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417781
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magnetization : 0.353514 0.468445 0.584973
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magnetization/charge: 0.055084 0.072992 0.091149
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polar coord.: r, theta, phi [deg] : 0.828617 45.092595 52.959759
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==============================================================================
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total cpu time spent up to now is 7.41 secs
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total energy = -55.65613461 Ry
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Harris-Foulkes estimate = -55.65329192 Ry
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estimated scf accuracy < 0.15844683 Ry
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total magnetization = -0.73 -0.96 -1.19 Bohr mag/cell
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absolute magnetization = 1.70 Bohr mag/cell
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Magnetic field = -0.0395191 -0.0499928 -0.0616137 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 = 3.37E-05, avg # of iterations = 2.0
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External magnetic field: -0.07154 -0.09400 -0.11704
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.424346
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magnetization : 0.332309 0.441753 0.552006
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magnetization/charge: 0.051727 0.068762 0.085924
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polar coord.: r, theta, phi [deg] : 0.781208 45.040569 53.047634
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==============================================================================
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total cpu time spent up to now is 7.99 secs
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total energy = -55.86918235 Ry
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Harris-Foulkes estimate = -55.65618287 Ry
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estimated scf accuracy < 0.16055203 Ry
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total magnetization = -0.78 -0.96 -1.18 Bohr mag/cell
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absolute magnetization = 1.71 Bohr mag/cell
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Magnetic field = -0.0715409 -0.0940001 -0.1170410 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 = 3.37E-05, avg # of iterations = 1.7
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External magnetic field: -0.00267 -0.00356 -0.00447
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.416069
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magnetization : 0.309664 0.412615 0.516018
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magnetization/charge: 0.048264 0.064310 0.080426
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polar coord.: r, theta, phi [deg] : 0.729669 44.992898 53.112121
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==============================================================================
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total cpu time spent up to now is 8.55 secs
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total energy = -55.27821099 Ry
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Harris-Foulkes estimate = -55.92610569 Ry
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estimated scf accuracy < 0.34895371 Ry
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total magnetization = -1.39 -1.82 -2.26 Bohr mag/cell
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absolute magnetization = 3.22 Bohr mag/cell
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Magnetic field = -0.0026686 -0.0035650 -0.0044662 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 = 3.37E-05, avg # of iterations = 1.2
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External magnetic field: 0.02313 0.03101 0.03870
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.420424
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magnetization : 0.234181 0.312007 0.390228
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magnetization/charge: 0.036474 0.048596 0.060779
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polar coord.: r, theta, phi [deg] : 0.551785 44.991664 53.109498
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==============================================================================
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total cpu time spent up to now is 9.09 secs
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total energy = -55.55076121 Ry
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Harris-Foulkes estimate = -55.54455976 Ry
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estimated scf accuracy < 0.00238256 Ry
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total magnetization = 0.34 0.45 0.57 Bohr mag/cell
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absolute magnetization = 0.83 Bohr mag/cell
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Magnetic field = 0.0231299 0.0310069 0.0387022 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 = 2.98E-05, avg # of iterations = 1.4
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External magnetic field: 0.02685 0.03558 0.04472
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.421618
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magnetization : 0.238092 0.317519 0.396847
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magnetization/charge: 0.037077 0.049445 0.061799
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polar coord.: r, theta, phi [deg] : 0.561244 45.001701 53.135540
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==============================================================================
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|
|
total cpu time spent up to now is 9.64 secs
|
|
|
|
total energy = -55.59907053 Ry
|
|
Harris-Foulkes estimate = -55.58730238 Ry
|
|
estimated scf accuracy < 0.05335082 Ry
|
|
|
|
total magnetization = 0.82 1.09 1.36 Bohr mag/cell
|
|
absolute magnetization = 1.93 Bohr mag/cell
|
|
Magnetic field = 0.0268471 0.0355772 0.0447198 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00483 -0.01315 -0.00769
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.398695
|
|
magnetization : 0.299340 0.405420 0.498605
|
|
magnetization/charge: 0.046781 0.063360 0.077923
|
|
polar coord.: r, theta, phi [deg] : 0.708926 45.305640 53.559880
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.17 secs
|
|
|
|
total energy = -55.50151599 Ry
|
|
Harris-Foulkes estimate = -55.59960381 Ry
|
|
estimated scf accuracy < 0.06121387 Ry
|
|
|
|
total magnetization = 0.87 1.16 1.45 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
Magnetic field = -0.0048328 -0.0131529 -0.0076870 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 4.5
|
|
External magnetic field: -0.01355 -0.00193 -0.02473
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.388987
|
|
magnetization : 0.327511 0.421315 0.548138
|
|
magnetization/charge: 0.051262 0.065944 0.085794
|
|
polar coord.: r, theta, phi [deg] : 0.765000 44.232079 52.140169
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.93 secs
|
|
|
|
total energy = -55.54402033 Ry
|
|
Harris-Foulkes estimate = -55.54629532 Ry
|
|
estimated scf accuracy < 0.00348322 Ry
|
|
|
|
total magnetization = 0.28 0.12 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.62 Bohr mag/cell
|
|
Magnetic field = -0.0135492 -0.0019297 -0.0247304 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 3.5
|
|
External magnetic field: -0.00845 -0.01090 -0.01381
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402992
|
|
magnetization : 0.308075 0.410611 0.513295
|
|
magnetization/charge: 0.048114 0.064128 0.080165
|
|
polar coord.: r, theta, phi [deg] : 0.725936 45.002169 53.119680
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 11.58 secs
|
|
|
|
total energy = -55.54203379 Ry
|
|
Harris-Foulkes estimate = -55.55253375 Ry
|
|
estimated scf accuracy < 0.02036943 Ry
|
|
|
|
total magnetization = 0.01 0.62 -0.06 Bohr mag/cell
|
|
absolute magnetization = 0.71 Bohr mag/cell
|
|
Magnetic field = -0.0084466 -0.0108952 -0.0138117 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 3.9
|
|
External magnetic field: 0.00089 0.00115 0.00147
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.407166
|
|
magnetization : 0.295224 0.393804 0.492153
|
|
magnetization/charge: 0.046077 0.061463 0.076813
|
|
polar coord.: r, theta, phi [deg] : 0.696028 45.001448 53.142113
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 12.30 secs
|
|
|
|
total energy = -55.53935259 Ry
|
|
Harris-Foulkes estimate = -55.54667236 Ry
|
|
estimated scf accuracy < 0.00334795 Ry
|
|
|
|
total magnetization = 0.15 0.22 0.26 Bohr mag/cell
|
|
absolute magnetization = 0.44 Bohr mag/cell
|
|
Magnetic field = 0.0008882 0.0011456 0.0014738 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00110 -0.00206 -0.00389
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.405905
|
|
magnetization : 0.297714 0.400363 0.501687
|
|
magnetization/charge: 0.046475 0.062499 0.078316
|
|
polar coord.: r, theta, phi [deg] : 0.707541 44.841702 53.365122
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 12.83 secs
|
|
|
|
total energy = -55.54493687 Ry
|
|
Harris-Foulkes estimate = -55.54664927 Ry
|
|
estimated scf accuracy < 0.00457259 Ry
|
|
|
|
total magnetization = 0.46 0.61 0.76 Bohr mag/cell
|
|
absolute magnetization = 1.09 Bohr mag/cell
|
|
Magnetic field = 0.0011015 -0.0020617 -0.0038891 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00570 0.00759 0.00958
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409892
|
|
magnetization : 0.292112 0.389338 0.486564
|
|
magnetization/charge: 0.045572 0.060740 0.075908
|
|
polar coord.: r, theta, phi [deg] : 0.688229 45.010210 53.119868
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 13.36 secs
|
|
|
|
total energy = -55.54826950 Ry
|
|
Harris-Foulkes estimate = -55.54547870 Ry
|
|
estimated scf accuracy < 0.00206182 Ry
|
|
|
|
total magnetization = 0.48 0.51 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.94 Bohr mag/cell
|
|
Magnetic field = 0.0057047 0.0075894 0.0095836 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00585 0.00740 0.00994
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411506
|
|
magnetization : 0.290732 0.387886 0.484242
|
|
magnetization/charge: 0.045345 0.060498 0.075527
|
|
polar coord.: r, theta, phi [deg] : 0.685179 45.029953 53.147365
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 13.89 secs
|
|
|
|
total energy = -55.55235643 Ry
|
|
Harris-Foulkes estimate = -55.55229078 Ry
|
|
estimated scf accuracy < 0.01362199 Ry
|
|
|
|
total magnetization = 0.58 0.78 0.97 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = 0.0058542 0.0074038 0.0099360 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00400 -0.00517 -0.00646
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409331
|
|
magnetization : 0.311212 0.414588 0.518105
|
|
magnetization/charge: 0.048556 0.064685 0.080836
|
|
polar coord.: r, theta, phi [deg] : 0.732918 45.016153 53.106129
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 14.42 secs
|
|
|
|
total energy = -55.53888285 Ry
|
|
Harris-Foulkes estimate = -55.55236444 Ry
|
|
estimated scf accuracy < 0.01371218 Ry
|
|
|
|
total magnetization = 0.59 0.77 0.98 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = -0.0040004 -0.0051703 -0.0064621 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00296 -0.00379 -0.00470
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409511
|
|
magnetization : 0.308289 0.410728 0.513276
|
|
magnetization/charge: 0.048099 0.064081 0.080080
|
|
polar coord.: r, theta, phi [deg] : 0.726080 45.015607 53.108390
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 14.94 secs
|
|
|
|
total energy = -55.54492456 Ry
|
|
Harris-Foulkes estimate = -55.54483132 Ry
|
|
estimated scf accuracy < 0.00019802 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.54 Bohr mag/cell
|
|
absolute magnetization = 0.80 Bohr mag/cell
|
|
Magnetic field = -0.0029578 -0.0037878 -0.0047029 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00293 -0.00371 -0.00470
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409629
|
|
magnetization : 0.309368 0.412143 0.515129
|
|
magnetization/charge: 0.048266 0.064301 0.080368
|
|
polar coord.: r, theta, phi [deg] : 0.728648 45.011463 53.106846
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 15.47 secs
|
|
|
|
total energy = -55.54500429 Ry
|
|
Harris-Foulkes estimate = -55.54500780 Ry
|
|
estimated scf accuracy < 0.00058526 Ry
|
|
|
|
total magnetization = 0.35 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.87 Bohr mag/cell
|
|
Magnetic field = -0.0029318 -0.0037088 -0.0047036 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00563 -0.00754 -0.00921
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411389
|
|
magnetization : 0.314560 0.419368 0.523848
|
|
magnetization/charge: 0.049063 0.065410 0.081706
|
|
polar coord.: r, theta, phi [deg] : 0.741104 45.020939 53.127127
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.00 secs
|
|
|
|
total energy = -55.54429276 Ry
|
|
Harris-Foulkes estimate = -55.54500651 Ry
|
|
estimated scf accuracy < 0.00052473 Ry
|
|
|
|
total magnetization = 0.36 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.88 Bohr mag/cell
|
|
Magnetic field = -0.0056338 -0.0075436 -0.0092127 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00648 -0.00850 -0.01072
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412476
|
|
magnetization : 0.316423 0.421769 0.527155
|
|
magnetization/charge: 0.049345 0.065773 0.082208
|
|
polar coord.: r, theta, phi [deg] : 0.745590 45.006166 53.121767
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.53 secs
|
|
|
|
total energy = -55.54506609 Ry
|
|
Harris-Foulkes estimate = -55.54489801 Ry
|
|
estimated scf accuracy < 0.00019848 Ry
|
|
|
|
total magnetization = 0.27 0.36 0.46 Bohr mag/cell
|
|
absolute magnetization = 0.69 Bohr mag/cell
|
|
Magnetic field = -0.0064846 -0.0085038 -0.0107234 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00476 -0.00674 -0.00778
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412103
|
|
magnetization : 0.312688 0.417276 0.520892
|
|
magnetization/charge: 0.048765 0.065076 0.081236
|
|
polar coord.: r, theta, phi [deg] : 0.737036 45.029757 53.153733
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 17.06 secs
|
|
|
|
total energy = -55.54458672 Ry
|
|
Harris-Foulkes estimate = -55.54512293 Ry
|
|
estimated scf accuracy < 0.00062425 Ry
|
|
|
|
total magnetization = 0.24 0.33 0.41 Bohr mag/cell
|
|
absolute magnetization = 0.64 Bohr mag/cell
|
|
Magnetic field = -0.0047560 -0.0067378 -0.0077843 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00429 -0.00595 -0.00748
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412276
|
|
magnetization : 0.312248 0.416552 0.520673
|
|
magnetization/charge: 0.048695 0.064962 0.081199
|
|
polar coord.: r, theta, phi [deg] : 0.736284 44.995472 53.144656
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 17.59 secs
|
|
|
|
total energy = -55.54476850 Ry
|
|
Harris-Foulkes estimate = -55.54479901 Ry
|
|
estimated scf accuracy < 0.00001941 Ry
|
|
|
|
total magnetization = 0.30 0.38 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.74 Bohr mag/cell
|
|
Magnetic field = -0.0042889 -0.0059543 -0.0074776 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00456 -0.00602 -0.00746
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412277
|
|
magnetization : 0.312510 0.416625 0.520660
|
|
magnetization/charge: 0.048736 0.064973 0.081197
|
|
polar coord.: r, theta, phi [deg] : 0.736428 45.008030 53.126524
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 18.12 secs
|
|
|
|
total energy = -55.54478185 Ry
|
|
Harris-Foulkes estimate = -55.54478302 Ry
|
|
estimated scf accuracy < 0.00000362 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0045557 -0.0060230 -0.0074566 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.52E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00504 -0.00673 -0.00840
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412419
|
|
magnetization : 0.313450 0.417967 0.522413
|
|
magnetization/charge: 0.048882 0.065181 0.081469
|
|
polar coord.: r, theta, phi [deg] : 0.738825 45.001708 53.132352
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 18.65 secs
|
|
|
|
total energy = -55.54479329 Ry
|
|
Harris-Foulkes estimate = -55.54478317 Ry
|
|
estimated scf accuracy < 0.00000105 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0050370 -0.0067348 -0.0083994 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-08, avg # of iterations = 1.1
|
|
External magnetic field: -0.00450 -0.00600 -0.00750
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412180
|
|
magnetization : 0.312242 0.416335 0.520412
|
|
magnetization/charge: 0.048695 0.064929 0.081160
|
|
polar coord.: r, theta, phi [deg] : 0.735975 45.000040 53.130942
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 19.18 secs
|
|
|
|
total energy = -55.54475926 Ry
|
|
Harris-Foulkes estimate = -55.54481715 Ry
|
|
estimated scf accuracy < 0.00004233 Ry
|
|
|
|
total magnetization = 0.29 0.38 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.73 Bohr mag/cell
|
|
Magnetic field = -0.0044952 -0.0059989 -0.0074956 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-08, avg # of iterations = 1.2
|
|
External magnetic field: -0.00454 -0.00606 -0.00757
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412160
|
|
magnetization : 0.312303 0.416412 0.520505
|
|
magnetization/charge: 0.048705 0.064941 0.081175
|
|
polar coord.: r, theta, phi [deg] : 0.736109 45.000351 53.130648
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 19.71 secs
|
|
|
|
total energy = -55.54478368 Ry
|
|
Harris-Foulkes estimate = -55.54478295 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045394 -0.0060571 -0.0075659 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.92E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00607 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412137
|
|
magnetization : 0.312332 0.416446 0.520550
|
|
magnetization/charge: 0.048709 0.064946 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736173 45.000319 53.130302
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 20.25 secs
|
|
|
|
total energy = -55.54478407 Ry
|
|
Harris-Foulkes estimate = -55.54478384 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045503 -0.0060687 -0.0075822 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.7
|
|
External magnetic field: -0.00452 -0.00597 -0.00758
|
|
80 -2.000000 -2.000000 -2.000000 -0.260498E-02 -0.755235E-19
|
|
81 2.000000 -2.000000 -2.000000 -0.260499E-02 0.156109E-18
|
|
82 -2.000000 2.000000 -2.000000 -0.260498E-02 0.251803E-18
|
|
83 -2.000000 -2.000000 2.000000 -0.260498E-02 -0.992597E-19
|
|
84 2.000000 2.000000 -2.000000 -0.260498E-02 0.400570E-18
|
|
85 2.000000 -2.000000 2.000000 -0.260498E-02 -0.657233E-18
|
|
86 -2.000000 2.000000 2.000000 -0.260499E-02 0.100515E-18
|
|
87 2.000000 2.000000 2.000000 -0.260498E-02 -0.213568E-19
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412140
|
|
magnetization : 0.312301 0.416347 0.520551
|
|
magnetization/charge: 0.048705 0.064931 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736105 44.994873 53.126530
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 20.96 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
|
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5017 38.5020
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9863 14.9863 15.4337 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 14.8007
|
|
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 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
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 14.8952
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6496 15.2721 36.1708 36.3037 38.5016 38.5017
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
|
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5016 38.5016
|
|
|
|
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1123
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1124
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 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 14.8007 14.8007
|
|
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 14.8007 14.8007
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8007
|
|
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 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8952 14.8952
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 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 14.8952
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
|
|
|
the Fermi energy is 14.8546 ev
|
|
|
|
! total energy = -55.54478332 Ry
|
|
Harris-Foulkes estimate = -55.54478408 Ry
|
|
estimated scf accuracy < 8.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97517963 Ry
|
|
hartree contribution = 6.02996769 Ry
|
|
xc contribution = -25.89291722 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01240136 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045179 -0.0059661 -0.0075830 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 32 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 21.08s CPU time, 21.34s wall time
|
|
|
|
init_run : 0.65s CPU
|
|
electrons : 20.25s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.16s CPU
|
|
potinit : 0.01s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 14.82s CPU ( 32 calls, 0.463 s avg)
|
|
sum_band : 4.33s CPU ( 32 calls, 0.135 s avg)
|
|
v_of_rho : 0.18s CPU ( 33 calls, 0.005 s avg)
|
|
newd : 0.50s CPU ( 33 calls, 0.015 s avg)
|
|
mix_rho : 0.14s CPU ( 32 calls, 0.004 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.14s CPU ( 2080 calls, 0.000 s avg)
|
|
cegterg : 14.22s CPU ( 1024 calls, 0.014 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 10.09s CPU ( 3376 calls, 0.003 s avg)
|
|
s_psi : 0.26s CPU ( 3376 calls, 0.000 s avg)
|
|
g_psi : 0.26s CPU ( 2320 calls, 0.000 s avg)
|
|
cdiaghg : 2.16s CPU ( 3344 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.35s CPU ( 3376 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.32s CPU ( 4400 calls, 0.000 s avg)
|
|
cft3 : 0.30s CPU ( 939 calls, 0.000 s avg)
|
|
cft3s : 8.94s CPU ( 186972 calls, 0.000 s avg)
|
|
interpolate : 0.12s CPU ( 260 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 3104 calls, 0.000 s avg)
|
|
|