mirror of https://gitlab.com/QEF/q-e.git
652 lines
25 KiB
Plaintext
652 lines
25 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 5:46
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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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WARNING: Pseudopotential # 1 file : O.pz-rrkjus.UPF
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WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.954051
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WARNING: WFC HAS BEEN NOW RENORMALIZED
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WARNING: Pseudopotential # 2 file : Fe.pz-nd-rrkjus.UPF
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WARNING: WFC # 1(4S) IS NOT CORRECTLY NORMALIZED: norm= 0.986614
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WARNING: WFC HAS BEEN NOW RENORMALIZED
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WARNING: Pseudopotential # 3 file : Fe.pz-nd-rrkjus.UPF
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WARNING: WFC # 1(4S) IS NOT CORRECTLY NORMALIZED: norm= 0.986614
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WARNING: WFC HAS BEEN NOW 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 2.52 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 0.6237187 0.0757855 -0.4552720 -0.5039336 -0.3794865
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2 0.5039336 -0.4819480 0.1753419 0.6237187 -0.3066062
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3 -0.4036990 -0.6391865 0.1968439 -0.4405146 -0.4423427
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4 0.4405146 -0.1417388 0.6244212 -0.4036990 0.4826824
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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 -0.7734792 0.0113088 -0.0670745 0.6276888 -0.0557657
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2 -0.6276888 -0.0709218 0.0256672 -0.7734792 -0.0452546
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.0826316 0.1406407 0.6234352 0.0301447 0.7640759
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5 -0.0301447 0.8010799 -0.5223384 -0.0826316 0.2787415
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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 0.3265496 -0.0469874 0.0705307 -0.9410784 0.0235433
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2 -0.9410784 -0.0543137 -0.0135355 -0.3265496 -0.0678491
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 0.0807374 -0.0937850 -0.6527752 -0.0349022 -0.7465602
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5 -0.0349022 0.8079067 -0.4851736 -0.0807374 0.3227332
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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 0.6652699 0.0334882 -0.4382556 -0.4476493 -0.4047674
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2 0.4476493 -0.4867195 0.2143581 0.6652699 -0.2723614
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3 -0.4459218 -0.6217082 0.1331011 -0.3977182 -0.4886071
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4 -0.3977182 0.2052515 -0.6410409 0.4459218 -0.4357894
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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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Modify starting ns matrices according to input values
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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)]= 6.8658921
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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 0.7055864 -0.0139220 -0.4153749 -0.3809486 -0.4292969
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2 0.3809486 -0.4876715 0.2558926 0.7055864 -0.2317789
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3 -0.3831569 -0.6449935 0.2251593 -0.4584941 -0.4198342
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4 0.4584941 -0.1123956 0.6147785 -0.3831569 0.5023829
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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 0.2765381 0.2765381 1.0000000
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eigenvectors
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1 0.6014531 -0.0278974 0.0712605 -0.7940513 0.0433631
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2 -0.7940513 -0.0661780 0.0089291 -0.6014531 -0.0572489
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3 0.0811916 -0.1044548 -0.6463058 -0.0338321 -0.7507605
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4 0.0338321 -0.8065966 0.4937588 0.0811916 -0.3128378
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.517 0.241 -0.008 -0.241
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-0.004 0.241 0.517 0.008 -0.241
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0.000 -0.008 0.008 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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atom 4 Tr[ns(na)]= 6.8658921
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atom 4 spin 1
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eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
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eigenvectors
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1 0.3953317 -0.0428370 0.0713393 -0.9143173 0.0285023
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2 0.9143173 0.0576436 0.0082761 0.3953317 0.0659197
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3 0.0796093 -0.0685364 -0.6675927 -0.0374039 -0.7361291
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4 0.0374039 -0.8104392 0.4645739 0.0796093 -0.3458653
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.517 0.241 -0.008 -0.241
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-0.004 0.241 0.517 0.008 -0.241
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0.000 -0.008 0.008 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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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 0.7119696 -0.0222224 -0.4109583 -0.3688811 -0.4331807
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2 0.3688811 -0.4873638 0.2629271 0.7119696 -0.2244368
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3 -0.4149167 -0.6353218 0.1806877 -0.4299653 -0.4546341
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4 0.4299653 -0.1581631 0.6292863 -0.4149167 0.4711233
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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 = 13.7317842
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exit write_ns
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total cpu time spent up to now is 3.85 secs
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total energy = -173.97410127 Ry
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Harris-Foulkes estimate = -174.94035763 Ry
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estimated scf accuracy < 2.60464524 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 = 9.30E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 5.14 secs
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total energy = -174.45336982 Ry
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Harris-Foulkes estimate = -174.46234756 Ry
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estimated scf accuracy < 0.25991444 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.21 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 = 9.28E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 6.35 secs
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total energy = -174.51122921 Ry
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Harris-Foulkes estimate = -174.47289444 Ry
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estimated scf accuracy < 0.10737176 Ry
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|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.36 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.83E-04, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 7.57 secs
|
|
|
|
total energy = -174.53386789 Ry
|
|
Harris-Foulkes estimate = -174.52520132 Ry
|
|
estimated scf accuracy < 0.01388344 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.96E-05, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 8.84 secs
|
|
|
|
total energy = -174.53663640 Ry
|
|
Harris-Foulkes estimate = -174.53571104 Ry
|
|
estimated scf accuracy < 0.00220323 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.87E-06, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 10.09 secs
|
|
|
|
total energy = -174.53723792 Ry
|
|
Harris-Foulkes estimate = -174.53688482 Ry
|
|
estimated scf accuracy < 0.00057462 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-06, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 11.35 secs
|
|
|
|
total energy = -174.53737226 Ry
|
|
Harris-Foulkes estimate = -174.53737575 Ry
|
|
estimated scf accuracy < 0.00004425 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 12.81 secs
|
|
|
|
total energy = -174.53740980 Ry
|
|
Harris-Foulkes estimate = -174.53739184 Ry
|
|
estimated scf accuracy < 0.00002335 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.34E-08, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 14.02 secs
|
|
|
|
total energy = -174.53741463 Ry
|
|
Harris-Foulkes estimate = -174.53741301 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.01E-09, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 15.44 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)]= 6.7659840
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
|
eigenvectors
|
|
1 0.7340786 0.0412613 -0.2303758 -0.6087600 -0.1891145
|
|
2 0.6087600 -0.2421928 0.0853631 0.7340786 -0.1568297
|
|
3 0.2797479 0.6103167 0.1136079 0.1108191 0.7239247
|
|
4 0.1108191 -0.4835497 0.7703246 -0.2797479 0.2867750
|
|
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|
eigenvectors
|
|
1 0.0760620 0.0542162 -0.7296777 -0.0509640 -0.6754615
|
|
2 0.0509640 -0.8112575 0.3586761 0.0760620 -0.4525814
|
|
3 0.8557435 -0.0009863 0.0652284 -0.5092350 0.0642421
|
|
4 0.5092350 0.0747498 -0.0365207 0.8557435 0.0382291
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7659840
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|
eigenvectors
|
|
1 -0.0639169 -0.2203534 0.7879613 0.0655545 0.5676078
|
|
2 -0.0655545 0.7826382 -0.2004874 -0.0639169 0.5821508
|
|
3 0.9595704 0.0187141 0.0533225 -0.2661613 0.0720365
|
|
4 0.2661613 0.0723760 -0.0523949 0.9595704 0.0199812
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
|
eigenvectors
|
|
1 -0.8218472 -0.0020682 0.2137938 0.4837637 0.2117256
|
|
2 -0.4837637 0.2456737 -0.1210457 -0.8218472 0.1246280
|
|
3 0.2559125 0.6858119 -0.0235680 0.1582675 0.6622438
|
|
4 -0.1582675 0.3687396 -0.7783003 0.2559125 -0.4095607
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
nsum = 13.5319680
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
|
|
12.5866 13.4549 13.4549 20.0155
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
|
|
13.3329 13.6656 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
|
|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
|
|
13.1778 13.1778 14.1101 14.3870
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
|
|
12.5866 13.4549 13.4549 20.0155
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
|
|
13.3329 13.6656 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
|
|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
|
|
13.1778 13.1778 14.1101 14.3870
|
|
|
|
the Fermi energy is 10.6805 ev
|
|
|
|
! total energy = -174.53741681 Ry
|
|
Harris-Foulkes estimate = -174.53741512 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.53991839 Ry
|
|
hartree contribution = 28.09152366 Ry
|
|
xc contribution = -65.85571880 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.19615530 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 15.54s CPU time, 15.81s wall time
|
|
|
|
init_run : 2.44s CPU
|
|
electrons : 12.92s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.28s CPU
|
|
potinit : 0.09s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 6.58s CPU ( 10 calls, 0.658 s avg)
|
|
sum_band : 3.92s CPU ( 10 calls, 0.392 s avg)
|
|
v_of_rho : 0.47s CPU ( 11 calls, 0.043 s avg)
|
|
newd : 1.60s CPU ( 11 calls, 0.146 s avg)
|
|
mix_rho : 0.17s CPU ( 10 calls, 0.017 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU ( 176 calls, 0.001 s avg)
|
|
cegterg : 6.27s CPU ( 80 calls, 0.078 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.61s CPU ( 274 calls, 0.020 s avg)
|
|
s_psi : 0.15s CPU ( 282 calls, 0.001 s avg)
|
|
g_psi : 0.06s CPU ( 186 calls, 0.000 s avg)
|
|
cdiaghg : 0.25s CPU ( 266 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.15s CPU ( 274 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.26s CPU ( 362 calls, 0.001 s avg)
|
|
cft3 : 0.50s CPU ( 157 calls, 0.003 s avg)
|
|
cft3s : 5.59s CPU ( 9122 calls, 0.001 s avg)
|
|
interpolate : 0.23s CPU ( 42 calls, 0.005 s avg)
|
|
davcio : 0.00s CPU ( 512 calls, 0.000 s avg)
|
|
|