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.4.1CVS starts ...
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Today is 21Nov2008 at 17: 5:10
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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 2.54 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) = 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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total cpu time spent up to now is 3.87 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 5.18 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 6.43 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 7.67 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 8.98 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 10.19 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 11.41 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 12.62 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 13.85 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 15.07 secs
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total energy = -174.45332479 Ry
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Harris-Foulkes estimate = -174.45347729 Ry
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estimated scf accuracy < 0.00052581 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 16.28 secs
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total energy = -174.45337878 Ry
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Harris-Foulkes estimate = -174.45339253 Ry
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estimated scf accuracy < 0.00009238 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.30E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 17.48 secs
|
|
|
|
total energy = -174.45338491 Ry
|
|
Harris-Foulkes estimate = -174.45338545 Ry
|
|
estimated scf accuracy < 0.00009531 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 = 3.30E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.70 secs
|
|
|
|
total energy = -174.45333900 Ry
|
|
Harris-Foulkes estimate = -174.45338717 Ry
|
|
estimated scf accuracy < 0.00004731 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 = 1.69E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.90 secs
|
|
|
|
total energy = -174.45337261 Ry
|
|
Harris-Foulkes estimate = -174.45337811 Ry
|
|
estimated scf accuracy < 0.00001168 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 = 4.17E-08, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 21.07 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)]= 6.8579729
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937591 0.9937591 1.0015191 1.0015191 1.0027585
|
|
eigenvectors
|
|
1 0.8466169 -0.0083416 -0.1975327 -0.4491845 -0.2058744
|
|
2 -0.4491845 0.2329072 -0.1236777 -0.8466169 0.1092295
|
|
3 0.2497398 0.6704872 0.0141827 0.1382138 0.6846698
|
|
4 -0.1382138 0.4034827 -0.7824003 0.2497398 -0.3789176
|
|
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: 0.2723470 0.2723470 0.4373580 0.4373580 0.4452481
|
|
eigenvectors
|
|
1 0.9045682 0.2042901 0.1253622 0.1250417 0.3296524
|
|
2 -0.1250417 0.2627028 -0.3082719 0.9045682 -0.0455690
|
|
3 -0.3325334 -0.0692098 0.6775256 0.2356743 0.6083159
|
|
4 -0.2356743 0.7423809 -0.3112531 -0.3325334 0.4311279
|
|
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)]= 6.8583302
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2723631 0.2723631 0.4374356 0.4374356 0.4454157
|
|
eigenvectors
|
|
1 -0.8741247 -0.2426412 -0.0758713 -0.2642433 -0.3185125
|
|
2 -0.2642433 0.2276976 -0.3239822 0.8741247 -0.0962847
|
|
3 0.3471011 0.0208325 -0.6558880 -0.2135468 -0.6350555
|
|
4 0.2135468 -0.7453266 0.3546218 0.3471011 -0.3907048
|
|
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 1.0015195 1.0015195 1.0027587
|
|
eigenvectors
|
|
1 0.7511479 0.0340249 -0.2167214 -0.5952084 -0.1826965
|
|
2 0.5952084 -0.2306040 0.0858356 0.7511479 -0.1447684
|
|
3 0.2470859 0.6781018 -0.0008474 0.1430121 0.6772543
|
|
4 -0.1430121 0.3905237 -0.7825152 0.2470859 -0.3919915
|
|
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 = 13.7163031
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7975 -7.5654 1.8227 3.7245 3.7245 5.5501 5.5501 6.5360
|
|
7.7487 7.7838 7.7838 8.4000 8.4000 11.1452 11.1452 11.3106
|
|
11.5446 13.3095 13.3095 19.8688
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0997 -7.4150 2.5436 3.4617 4.0291 4.0787 5.6303 5.7000
|
|
5.9729 6.3431 7.1845 8.6048 9.0763 10.5666 11.8903 11.9315
|
|
13.1103 13.1712 17.3131 17.6374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9280 -7.5714 1.8790 3.9567 3.9892 4.1598 5.2660 5.9690
|
|
6.5843 6.6029 6.8419 8.6641 8.8357 10.7408 11.9110 11.9238
|
|
13.4121 13.5646 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2817 -8.2102 3.1792 3.8386 3.8386 4.9856 5.5913 5.5913
|
|
6.9047 6.9047 7.1507 9.3460 9.3460 11.0529 11.0835 11.0835
|
|
13.0458 13.0458 14.0474 14.3388
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7976 -7.5654 1.8226 3.7242 3.7242 5.5498 5.5498 6.5358
|
|
7.7487 7.7838 7.7838 8.3999 8.3999 11.1453 11.1453 11.3109
|
|
11.5446 13.3097 13.3097 19.8688
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0997 -7.4150 2.5435 3.4616 4.0289 4.0787 5.6303 5.6997
|
|
5.9725 6.3431 7.1843 8.6046 9.0762 10.5668 11.8905 11.9318
|
|
13.1106 13.1715 17.3130 17.6374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9280 -7.5714 1.8789 3.9566 3.9890 4.1598 5.2657 5.9686
|
|
6.5843 6.6029 6.8417 8.6640 8.8356 10.7409 11.9111 11.9240
|
|
13.4123 13.5648 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2817 -8.2102 3.1790 3.8384 3.8384 4.9856 5.5909 5.5909
|
|
6.9047 6.9047 7.1506 9.3459 9.3459 11.0532 11.0836 11.0836
|
|
13.0460 13.0460 14.0473 14.3389
|
|
|
|
the Fermi energy is 11.0755 ev
|
|
|
|
! total energy = -174.45337593 Ry
|
|
Harris-Foulkes estimate = -174.45337579 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.61697355 Ry
|
|
hartree contribution = 27.81989936 Ry
|
|
xc contribution = -65.73869834 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.36096121 Ry
|
|
smearing contrib. (-TS) = -0.00321636 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 : 21.17s CPU time, 21.55s wall time
|
|
|
|
init_run : 2.45s CPU
|
|
electrons : 18.53s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.29s CPU
|
|
potinit : 0.09s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 8.98s CPU ( 15 calls, 0.599 s avg)
|
|
sum_band : 5.90s CPU ( 15 calls, 0.393 s avg)
|
|
v_of_rho : 0.68s CPU ( 16 calls, 0.043 s avg)
|
|
newd : 2.34s CPU ( 16 calls, 0.146 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 : 8.52s CPU ( 120 calls, 0.071 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.67s CPU ( 308 calls, 0.025 s avg)
|
|
s_psi : 0.22s CPU ( 316 calls, 0.001 s avg)
|
|
g_psi : 0.07s CPU ( 180 calls, 0.000 s avg)
|
|
cdiaghg : 0.23s CPU ( 300 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.22s CPU ( 308 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.31s CPU ( 436 calls, 0.001 s avg)
|
|
cft3 : 0.74s CPU ( 232 calls, 0.003 s avg)
|
|
cft3s : 7.77s CPU ( 12706 calls, 0.001 s avg)
|
|
interpolate : 0.34s CPU ( 62 calls, 0.006 s avg)
|
|
davcio : 0.00s CPU ( 752 calls, 0.000 s avg)
|
|
|