mirror of https://gitlab.com/QEF/q-e.git
653 lines
25 KiB
Plaintext
653 lines
25 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:31:35
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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 0.316044 0.000000
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Fe2 2 0.316044 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) = 4.3000 U( 3) = 4.3000
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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 2.53 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) = 4.3000 U( 3) = 4.3000
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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)]= 6.1226789
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atom 3 spin 1
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eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
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eigenvectors
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1 0.6932696 0.0014063 -0.4232094 -0.4029284 -0.4218031
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2 0.4029284 -0.4878682 0.2427162 0.6932696 -0.2451520
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3 -0.4463907 -0.6214657 0.1323447 -0.3971919 -0.4891209
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4 -0.3971919 0.2059848 -0.6411975 0.4463907 -0.4352126
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.999 0.001 0.001 0.000 0.002
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0.001 1.001 0.001 0.002 -0.001
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0.001 0.001 1.001 -0.002 -0.001
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0.000 0.002 -0.002 0.999 0.000
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0.002 -0.001 -0.001 0.000 1.001
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atom 3 spin 2
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eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
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eigenvectors
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1 0.8851562 0.0033804 0.0604369 -0.4569047 0.0638173
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2 0.4569047 0.0717382 -0.0387966 0.8851562 0.0329415
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 -0.0666835 -0.1510205 0.7676275 0.0573585 0.6166070
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5 -0.0573585 0.7991881 -0.2688065 -0.0666835 0.5303817
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occupations
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.269 -0.006 -0.008 0.006
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-0.004 -0.006 0.269 0.008 0.006
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0.000 -0.008 0.008 0.156 0.000
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-0.009 0.006 0.006 0.000 0.269
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atom 4 Tr[ns(na)]= 6.1226789
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atom 4 spin 1
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eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
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eigenvectors
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1 -0.9060694 -0.0068203 -0.0585047 0.4138859 -0.0653251
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2 -0.4138859 -0.0714932 0.0416532 -0.9060694 -0.0298400
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 0.0702831 0.0985656 -0.7484575 -0.0528864 -0.6498919
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5 -0.0528864 0.8073374 -0.3183084 -0.0702831 0.4890290
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occupations
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.269 -0.006 -0.008 0.006
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-0.004 -0.006 0.269 0.008 0.006
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0.000 -0.008 0.008 0.156 0.000
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-0.009 0.006 0.006 0.000 0.269
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atom 4 spin 2
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eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
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eigenvectors
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1 0.6107624 0.0879611 -0.4595646 -0.5195607 -0.3716036
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2 0.5195607 -0.4798752 0.1637611 0.6107624 -0.3161141
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3 -0.4510422 -0.6189941 0.1247763 -0.3919017 -0.4942178
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4 -0.3919017 0.2132971 -0.6427132 0.4510422 -0.4294160
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5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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occupations
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0.999 0.001 0.001 0.000 0.002
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0.001 1.001 0.001 0.002 -0.001
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0.001 0.001 1.001 -0.002 -0.001
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0.000 0.002 -0.002 0.999 0.000
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0.002 -0.001 -0.001 0.000 1.001
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nsum = 12.2453578
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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 = -173.87146422 Ry
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Harris-Foulkes estimate = -174.94035763 Ry
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estimated scf accuracy < 2.40339611 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.54 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 = 8.58E-03, avg # of iterations = 2.2
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total cpu time spent up to now is 5.22 secs
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total energy = -174.40473744 Ry
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Harris-Foulkes estimate = -174.41164209 Ry
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estimated scf accuracy < 0.17789218 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.22 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 = 6.35E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 6.50 secs
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total energy = -174.44733058 Ry
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Harris-Foulkes estimate = -174.42204284 Ry
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estimated scf accuracy < 0.04586806 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.40 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 = 1.64E-04, avg # of iterations = 1.8
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total cpu time spent up to now is 7.76 secs
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total energy = -174.45275292 Ry
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Harris-Foulkes estimate = -174.45200666 Ry
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estimated scf accuracy < 0.00422680 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.31 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 = 1.51E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 9.10 secs
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total energy = -174.45424804 Ry
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Harris-Foulkes estimate = -174.45343861 Ry
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estimated scf accuracy < 0.00252776 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.32 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 = 9.03E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 10.34 secs
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total energy = -174.44861198 Ry
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Harris-Foulkes estimate = -174.45466713 Ry
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estimated scf accuracy < 0.00457152 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.31 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 = 9.03E-06, avg # of iterations = 1.2
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total cpu time spent up to now is 11.58 secs
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total energy = -174.45108353 Ry
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Harris-Foulkes estimate = -174.45358872 Ry
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estimated scf accuracy < 0.00220458 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.32 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 = 7.87E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 12.82 secs
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total energy = -174.45110896 Ry
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Harris-Foulkes estimate = -174.45363299 Ry
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estimated scf accuracy < 0.00142704 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.31 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 = 5.10E-06, avg # of iterations = 1.5
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total cpu time spent up to now is 14.07 secs
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total energy = -174.45319427 Ry
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Harris-Foulkes estimate = -174.45398204 Ry
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estimated scf accuracy < 0.00240700 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.33 Bohr mag/cell
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iteration # 10 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.10E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 15.31 secs
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total energy = -174.45332401 Ry
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Harris-Foulkes estimate = -174.45347729 Ry
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estimated scf accuracy < 0.00052580 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.32 Bohr mag/cell
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iteration # 11 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.88E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 16.54 secs
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total energy = -174.45338119 Ry
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Harris-Foulkes estimate = -174.45339228 Ry
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estimated scf accuracy < 0.00009004 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.31 Bohr mag/cell
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iteration # 12 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.22E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 17.79 secs
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total energy = -174.45338603 Ry
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Harris-Foulkes estimate = -174.45338591 Ry
|
|
estimated scf accuracy < 0.00006057 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.16E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.02 secs
|
|
|
|
total energy = -174.45334026 Ry
|
|
Harris-Foulkes estimate = -174.45338702 Ry
|
|
estimated scf accuracy < 0.00004695 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.25 secs
|
|
|
|
total energy = -174.45337312 Ry
|
|
Harris-Foulkes estimate = -174.45337781 Ry
|
|
estimated scf accuracy < 0.00001057 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.77E-08, avg # of iterations = 1.4
|
|
92 -2.000000 -2.000000 -2.000000 0.751262E-02 -0.643245E-18
|
|
93 2.000000 -2.000000 -2.000000 0.786459E-02 -0.438885E-18
|
|
94 -2.000000 2.000000 -2.000000 0.786459E-02 -0.468631E-18
|
|
95 -2.000000 -2.000000 2.000000 0.786459E-02 -0.509074E-18
|
|
96 2.000000 2.000000 -2.000000 0.786459E-02 -0.645968E-18
|
|
97 2.000000 -2.000000 2.000000 0.786459E-02 -0.503119E-18
|
|
98 -2.000000 2.000000 2.000000 0.786459E-02 -0.604801E-18
|
|
99 2.000000 2.000000 2.000000 0.751262E-02 -0.376063E-18
|
|
|
|
total cpu time spent up to now is 21.46 secs
|
|
|
|
End of self-consistent calculation
|
|
enter write_ns
|
|
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
|
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
|
atom 3 Tr[ns(na)]= 6.8579916
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937589 0.9937589 1.0015199 1.0015199 1.0027592
|
|
eigenvectors
|
|
1 0.6799859 0.0595559 -0.2249139 -0.6753835 -0.1653579
|
|
2 0.6753835 -0.2253235 0.0610848 0.6799859 -0.1642387
|
|
3 0.2558396 0.6512124 0.0501645 0.1265799 0.7013769
|
|
4 -0.1265799 0.4339026 -0.7809178 0.2558396 -0.3470152
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 0.000 0.002
|
|
0.001 1.002 0.001 0.002 -0.001
|
|
0.001 0.001 1.002 -0.002 -0.001
|
|
0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2723487 0.2723487 0.4374267 0.4374267 0.4451241
|
|
eigenvectors
|
|
1 -0.8117549 -0.2798960 -0.0158978 -0.4182888 -0.2957938
|
|
2 0.4182888 -0.1799552 0.3323746 -0.8117549 0.1524194
|
|
3 0.3533611 -0.0015453 -0.6449471 -0.2030379 -0.6464924
|
|
4 0.2030379 -0.7456129 0.3741447 0.3533611 -0.3714682
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.300 -0.025 -0.025 0.000 -0.050
|
|
-0.025 0.422 0.012 -0.043 -0.012
|
|
-0.025 0.012 0.422 0.043 -0.012
|
|
0.000 -0.043 0.043 0.300 0.000
|
|
-0.050 -0.012 -0.012 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8583589
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2723699 0.2723699 0.4375209 0.4375209 0.4452594
|
|
eigenvectors
|
|
1 -0.7115006 -0.3102156 0.0510170 -0.5724915 -0.2591986
|
|
2 0.5724915 -0.1201937 0.3287515 -0.7115006 0.2085578
|
|
3 -0.3031403 -0.1541140 0.7088611 0.2722615 0.5547471
|
|
4 0.2722615 -0.7295446 0.2313056 0.3031403 -0.4982389
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.300 -0.025 -0.025 0.000 -0.050
|
|
-0.025 0.422 0.012 -0.043 -0.012
|
|
-0.025 0.012 0.422 0.043 -0.012
|
|
0.000 -0.043 0.043 0.300 0.000
|
|
-0.050 -0.012 -0.012 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937597 0.9937597 1.0015197 1.0015197 1.0027590
|
|
eigenvectors
|
|
1 0.7563697 0.0319891 -0.2159553 -0.5885587 -0.1839662
|
|
2 0.5885587 -0.2308948 0.0877440 0.7563697 -0.1431508
|
|
3 0.2447007 0.6844309 -0.0137129 0.1470549 0.6707181
|
|
4 -0.1470549 0.3793221 -0.7823956 0.2447007 -0.4030735
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 0.000 0.002
|
|
0.001 1.002 0.001 0.002 -0.001
|
|
0.001 0.001 1.002 -0.002 -0.001
|
|
0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
nsum = 13.7163505
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7975 -7.5654 1.8228 3.7245 3.7245 5.5501 5.5501 6.5360
|
|
7.7487 7.7838 7.7838 8.4000 8.4000 11.1451 11.1451 11.3108
|
|
11.5447 13.3094 13.3094 19.8688
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0997 -7.4149 2.5437 3.4617 4.0291 4.0787 5.6304 5.6999
|
|
5.9729 6.3431 7.1845 8.6048 9.0764 10.5666 11.8902 11.9316
|
|
13.1103 13.1712 17.3131 17.6375
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9279 -7.5713 1.8790 3.9567 3.9892 4.1599 5.2659 5.9690
|
|
6.5844 6.6030 6.8419 8.6641 8.8358 10.7408 11.9109 11.9238
|
|
13.4121 13.5646 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2816 -8.2101 3.1792 3.8387 3.8387 4.9857 5.5913 5.5913
|
|
6.9047 6.9047 7.1507 9.3461 9.3461 11.0530 11.0833 11.0833
|
|
13.0458 13.0458 14.0475 14.3388
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7975 -7.5654 1.8226 3.7242 3.7242 5.5497 5.5497 6.5358
|
|
7.7487 7.7838 7.7838 8.3999 8.3999 11.1452 11.1452 11.3110
|
|
11.5447 13.3097 13.3097 19.8688
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0997 -7.4149 2.5435 3.4615 4.0289 4.0787 5.6304 5.6996
|
|
5.9725 6.3431 7.1842 8.6046 9.0762 10.5667 11.8904 11.9318
|
|
13.1106 13.1715 17.3130 17.6374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9279 -7.5713 1.8789 3.9565 3.9890 4.1599 5.2656 5.9685
|
|
6.5844 6.6030 6.8416 8.6640 8.8356 10.7409 11.9110 11.9240
|
|
13.4123 13.5648 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2817 -8.2101 3.1790 3.8383 3.8383 4.9857 5.5908 5.5908
|
|
6.9048 6.9048 7.1505 9.3460 9.3460 11.0533 11.0835 11.0835
|
|
13.0461 13.0461 14.0474 14.3389
|
|
|
|
the Fermi energy is 11.0754 ev
|
|
|
|
! total energy = -174.45337601 Ry
|
|
Harris-Foulkes estimate = -174.45337583 Ry
|
|
estimated scf accuracy < 0.00000045 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.61706164 Ry
|
|
hartree contribution = 27.81977817 Ry
|
|
xc contribution = -65.73866671 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.36096326 Ry
|
|
smearing contrib. (-TS) = -0.00321703 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
convergence has been achieved in 15 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 21.55s CPU time, 21.92s wall time
|
|
|
|
init_run : 2.44s CPU
|
|
electrons : 18.93s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.30s CPU
|
|
potinit : 0.08s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 9.52s CPU ( 15 calls, 0.635 s avg)
|
|
sum_band : 5.78s CPU ( 15 calls, 0.386 s avg)
|
|
v_of_rho : 0.67s CPU ( 16 calls, 0.042 s avg)
|
|
newd : 2.31s CPU ( 16 calls, 0.144 s avg)
|
|
mix_rho : 0.28s CPU ( 15 calls, 0.019 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.20s CPU ( 256 calls, 0.001 s avg)
|
|
cegterg : 9.07s CPU ( 120 calls, 0.076 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.20s CPU ( 309 calls, 0.027 s avg)
|
|
s_psi : 0.21s CPU ( 317 calls, 0.001 s avg)
|
|
g_psi : 0.07s CPU ( 181 calls, 0.000 s avg)
|
|
cdiaghg : 0.24s CPU ( 301 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.20s CPU ( 309 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.43s CPU ( 746 calls, 0.001 s avg)
|
|
cft3 : 0.73s CPU ( 232 calls, 0.003 s avg)
|
|
cft3s : 7.74s CPU ( 12708 calls, 0.001 s avg)
|
|
interpolate : 0.33s CPU ( 62 calls, 0.005 s avg)
|
|
davcio : 0.00s CPU ( 752 calls, 0.000 s avg)
|
|
|