mirror of https://gitlab.com/QEF/q-e.git
575 lines
22 KiB
Plaintext
575 lines
22 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:31:57
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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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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bravais-lattice index = 0
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lattice parameter (a_0) = 8.1900 a.u.
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unit-cell volume = 274.6766 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 28.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-06
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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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celldm(1)= 8.190000 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 1.000000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 1.000000 0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -0.500000 -0.500000 1.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( 1.500000 -0.500000 -0.500000 )
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PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 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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PseudoPot. # 3 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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O1 6.00 1.00000 O ( 1.00)
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Fe1 8.00 1.00000 Fe( 1.00)
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Fe2 8.00 1.00000 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O1 0.000
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Fe1 0.500
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Fe2 -0.500
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LDA+U calculation, Hubbard_lmax = 2
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atomic species L Hubbard U Hubbard alpha
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Fe1 2 0.000000 0.000000
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Fe2 2 0.000000 0.000000
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12 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 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
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3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
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4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
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number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50)
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G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 36, 36, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20)
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Atomic wavefunctions 0.24 Mb ( 780, 20)
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NL pseudopotentials 0.62 Mb ( 780, 52)
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Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
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Each G-vector array 0.13 Mb ( 17255)
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G-vector shells 0.00 Mb ( 342)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.95 Mb ( 780, 80)
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Each subspace H/S matrix 0.10 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20)
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Arrays for rho mixing 15.26 Mb ( 125000, 8)
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Check: negative/imaginary core charge= -0.000003 0.000000
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Initial potential from superposition of free atoms
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starting charge 27.99905, renormalised to 28.00000
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Parameters of the lda+U calculation:
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Number of iteration with fixed ns = 0
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Starting ns and Hubbard U :
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enter write_ns
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U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.0000000
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atom 3 spin 1
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 3 spin 2
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 Tr[ns(na)]= 6.0000000
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atom 4 spin 1
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 spin 2
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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nsum = 12.0000000
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exit write_ns
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 20 atomic wfcs
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total cpu time spent up to now is 2.54 secs
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per-process dynamical memory: 30.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.2
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enter write_ns
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U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.4251862
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atom 3 spin 1
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eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
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eigenvectors
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1 0.7160232 0.0476509 -0.2262324 -0.6340093 -0.1785815
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2 0.6340093 -0.2337194 0.0755928 0.7160232 -0.1581266
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3 0.2667253 0.6323360 0.0806215 0.1191665 0.7129575
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4 -0.1191665 0.4581731 -0.7767055 0.2667253 -0.3185325
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.988 0.001 0.001 0.000 0.002
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0.001 0.997 0.001 0.002 -0.001
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0.001 0.001 0.997 -0.002 -0.001
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0.000 0.002 -0.002 0.988 0.000
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0.002 -0.001 -0.001 0.000 0.997
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atom 3 spin 2
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eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
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eigenvectors
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1 -0.9116041 -0.0061719 -0.0472838 0.4047798 -0.0534557
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2 -0.4047798 -0.0581620 0.0344260 -0.9116041 -0.0237359
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3 -0.0669611 0.1300899 0.6311891 0.0254473 0.7612789
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4 0.0254473 -0.8039418 0.5146320 0.0669611 -0.2893098
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.201 -0.004 -0.004 0.000 -0.008
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-0.004 0.353 0.020 -0.007 -0.020
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-0.004 0.020 0.353 0.007 -0.020
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0.000 -0.007 0.007 0.201 0.000
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-0.008 -0.020 -0.020 0.000 0.353
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atom 4 Tr[ns(na)]= 6.4251862
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atom 4 spin 1
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eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
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eigenvectors
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1 -0.7487471 0.0115117 -0.0554176 0.6589737 -0.0439059
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2 -0.6589737 -0.0573444 0.0187028 -0.7487471 -0.0386417
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3 -0.0687950 0.1944920 0.5876365 0.0199651 0.7821284
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4 0.0199651 -0.7908341 0.5638521 0.0687950 -0.2269821
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.201 -0.004 -0.004 0.000 -0.008
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-0.004 0.353 0.020 -0.007 -0.020
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-0.004 0.020 0.353 0.007 -0.020
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0.000 -0.007 0.007 0.201 0.000
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-0.008 -0.020 -0.020 0.000 0.353
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atom 4 spin 2
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eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
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eigenvectors
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1 0.7390774 0.0389373 -0.2232686 -0.6069774 -0.1843313
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2 -0.6069774 0.2353279 -0.0839433 -0.7390774 0.1513846
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3 0.2582431 0.6613050 0.0289796 0.1365779 0.6902846
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4 -0.1365779 0.4152674 -0.7803406 0.2582431 -0.3650733
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.988 0.001 0.001 0.000 0.002
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0.001 0.997 0.001 0.002 -0.001
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0.001 0.001 0.997 -0.002 -0.001
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0.000 0.002 -0.002 0.988 0.000
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0.002 -0.001 -0.001 0.000 0.997
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nsum = 12.8503725
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exit write_ns
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total cpu time spent up to now is 3.89 secs
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total energy = -174.41116749 Ry
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Harris-Foulkes estimate = -175.24062365 Ry
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estimated scf accuracy < 1.83907829 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.80 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.57E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 5.21 secs
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total energy = -174.80132266 Ry
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Harris-Foulkes estimate = -174.82982858 Ry
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estimated scf accuracy < 0.10915999 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.81 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.90E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 6.53 secs
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total energy = -174.82215071 Ry
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Harris-Foulkes estimate = -174.81940173 Ry
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estimated scf accuracy < 0.01925761 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.04 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.88E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 7.80 secs
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total energy = -174.82396919 Ry
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Harris-Foulkes estimate = -174.82416263 Ry
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estimated scf accuracy < 0.00166244 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.05 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.94E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 9.25 secs
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total energy = -174.82455754 Ry
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Harris-Foulkes estimate = -174.82440517 Ry
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estimated scf accuracy < 0.00042492 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.08 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.52E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 10.58 secs
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total energy = -174.82463767 Ry
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Harris-Foulkes estimate = -174.82463510 Ry
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estimated scf accuracy < 0.00003442 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.08 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.23E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 12.10 secs
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total energy = -174.82465009 Ry
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Harris-Foulkes estimate = -174.82465934 Ry
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estimated scf accuracy < 0.00003428 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.09 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.22E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 13.48 secs
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total energy = -174.82465720 Ry
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Harris-Foulkes estimate = -174.82465702 Ry
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estimated scf accuracy < 0.00000105 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.09 Bohr mag/cell
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iteration # 9 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.76E-09, avg # of iterations = 3.8
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92 -2.000000 -2.000000 -2.000000 0.758415E-02 -0.313870E-18
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93 2.000000 -2.000000 -2.000000 0.781405E-02 -0.438698E-18
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94 -2.000000 2.000000 -2.000000 0.781405E-02 -0.473527E-18
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95 -2.000000 -2.000000 2.000000 0.781405E-02 -0.188786E-18
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96 2.000000 2.000000 -2.000000 0.781405E-02 -0.458337E-18
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97 2.000000 -2.000000 2.000000 0.781405E-02 -0.418968E-18
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98 -2.000000 2.000000 2.000000 0.781405E-02 -0.718643E-18
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99 2.000000 2.000000 2.000000 0.758415E-02 -0.552166E-18
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total cpu time spent up to now is 14.93 secs
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End of self-consistent calculation
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enter write_ns
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U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.9390168
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atom 3 spin 1
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eigenvalues: 0.9856390 0.9856390 0.9995005 0.9995005 0.9999704
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eigenvectors
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1 -0.6407243 -0.0391554 0.1144972 0.7544225 0.0753418
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2 -0.7544225 0.1096036 -0.0208922 -0.6407243 0.0887114
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3 -0.1399087 -0.5305933 -0.2626176 -0.0272892 -0.7932109
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4 -0.0272892 0.6095829 -0.7642987 0.1399087 -0.1547159
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
|
|
0.986 0.001 0.001 0.000 0.002
|
|
0.001 0.999 0.000 0.001 0.000
|
|
0.001 0.000 0.999 -0.001 0.000
|
|
0.000 0.001 -0.001 0.986 0.000
|
|
0.002 0.000 0.000 0.000 0.999
|
|
atom 3 spin 2
|
|
eigenvalues: 0.3300340 0.3300340 0.4304691 0.4391151 0.4391151
|
|
eigenvectors
|
|
1 -0.8440906 -0.2443434 -0.0264451 -0.3921500 -0.2707885
|
|
2 0.3921500 -0.1716079 0.2974115 -0.8440906 0.1258037
|
|
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
4 0.2994823 0.0664993 -0.6888552 -0.2098566 -0.6223559
|
|
5 -0.2098566 0.7570281 -0.3209240 -0.2994823 0.4361041
|
|
occupations
|
|
0.345 -0.015 -0.015 0.000 -0.030
|
|
-0.015 0.427 0.002 -0.026 -0.002
|
|
-0.015 0.002 0.427 0.026 -0.002
|
|
0.000 -0.026 0.026 0.345 0.000
|
|
-0.030 -0.002 -0.002 0.000 0.427
|
|
atom 4 Tr[ns(na)]= 6.9389177
|
|
atom 4 spin 1
|
|
eigenvalues: 0.3300296 0.3300296 0.4304519 0.4390792 0.4390792
|
|
eigenvectors
|
|
1 -0.4003047 -0.2976921 0.1692533 -0.8402335 -0.1284388
|
|
2 -0.8402335 -0.0235643 -0.2460268 0.4003047 -0.2695911
|
|
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
4 0.2829048 0.1231874 -0.7110063 -0.2317945 -0.5878189
|
|
5 0.2317945 -0.7498771 0.2682552 0.2829048 -0.4816219
|
|
occupations
|
|
0.345 -0.015 -0.015 0.000 -0.030
|
|
-0.015 0.426 0.002 -0.026 -0.002
|
|
-0.015 0.002 0.426 0.026 -0.002
|
|
0.000 -0.026 0.026 0.345 0.000
|
|
-0.030 -0.002 -0.002 0.000 0.426
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9856384 0.9856384 0.9995006 0.9995006 0.9999703
|
|
eigenvectors
|
|
1 0.7736560 0.0173821 -0.1083529 -0.6173639 -0.0909708
|
|
2 -0.6173639 0.1150796 -0.0424865 -0.7736560 0.0725931
|
|
3 0.1334518 0.6242442 0.1323780 0.0500878 0.7566222
|
|
4 -0.0500878 0.5132645 -0.7972436 0.1334518 -0.2839791
|
|
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
occupations
|
|
0.986 0.001 0.001 0.000 0.002
|
|
0.001 0.999 0.000 0.001 0.000
|
|
0.001 0.000 0.999 -0.001 0.000
|
|
0.000 0.001 -0.001 0.986 0.000
|
|
0.002 0.000 0.000 0.000 0.999
|
|
nsum = 13.8779346
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999
|
|
7.7780 7.7780 8.0649 8.9386 8.9386 11.0567 11.0567 11.2577
|
|
11.5025 12.8933 12.8933 15.3690
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3836 6.0705
|
|
7.7222 8.2472 8.6477 9.6396 9.8407 10.4291 11.7001 11.8247
|
|
12.6014 12.6283 17.2954 17.6038
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
|
|
7.1583 8.2356 8.5573 9.3831 9.6067 10.7263 11.7104 11.8184
|
|
13.0243 13.0945 15.3293 16.7013
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.4145 -8.3805 4.4377 4.8298 5.5354 5.5354 6.5044 6.5044
|
|
7.8486 7.8486 8.2986 9.9326 9.9326 10.9601 10.9723 10.9723
|
|
12.4960 12.4960 13.9941 14.2632
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999
|
|
7.7781 7.7781 8.0650 8.9386 8.9386 11.0567 11.0567 11.2577
|
|
11.5025 12.8933 12.8933 15.3690
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705
|
|
7.7223 8.2473 8.6477 9.6396 9.8408 10.4290 11.7001 11.8246
|
|
12.6014 12.6283 17.2954 17.6038
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
|
|
7.1584 8.2356 8.5574 9.3832 9.6067 10.7263 11.7103 11.8183
|
|
13.0243 13.0945 15.3293 16.7013
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044
|
|
7.8487 7.8487 8.2987 9.9327 9.9327 10.9600 10.9723 10.9723
|
|
12.4959 12.4959 13.9941 14.2632
|
|
|
|
the Fermi energy is 10.9768 ev
|
|
|
|
! total energy = -174.82465792 Ry
|
|
Harris-Foulkes estimate = -174.82465763 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.56214765 Ry
|
|
hartree contribution = 27.86075171 Ry
|
|
xc contribution = -65.73507811 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
smearing contrib. (-TS) = -0.00318382 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.09 Bohr mag/cell
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 15.03s CPU time, 15.30s wall time
|
|
|
|
init_run : 2.45s CPU
|
|
electrons : 12.40s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.30s CPU
|
|
potinit : 0.09s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 6.78s CPU ( 9 calls, 0.753 s avg)
|
|
sum_band : 3.46s CPU ( 9 calls, 0.385 s avg)
|
|
v_of_rho : 0.42s CPU ( 10 calls, 0.042 s avg)
|
|
newd : 1.44s CPU ( 10 calls, 0.144 s avg)
|
|
mix_rho : 0.15s CPU ( 9 calls, 0.017 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU ( 160 calls, 0.001 s avg)
|
|
cegterg : 6.51s CPU ( 72 calls, 0.090 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.81s CPU ( 276 calls, 0.021 s avg)
|
|
s_psi : 0.14s CPU ( 284 calls, 0.000 s avg)
|
|
g_psi : 0.06s CPU ( 196 calls, 0.000 s avg)
|
|
cdiaghg : 0.28s CPU ( 268 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.15s CPU ( 276 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.30s CPU ( 632 calls, 0.000 s avg)
|
|
cft3 : 0.45s CPU ( 142 calls, 0.003 s avg)
|
|
cft3s : 5.30s CPU ( 8670 calls, 0.001 s avg)
|
|
interpolate : 0.20s CPU ( 38 calls, 0.005 s avg)
|
|
davcio : 0.00s CPU ( 464 calls, 0.000 s avg)
|
|
|