mirror of https://gitlab.com/QEF/q-e.git
1466 lines
58 KiB
Plaintext
1466 lines
58 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 1Nov2007 at 15:33:17
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 4 npk = 40000 lmax = 3 ndmx = 3500
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HUBBARD L FOR TYPE Fe IS 2
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HUBBARD L FOR TYPE Fe IS 2
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MAXIMUM HUBBARD L IS 2
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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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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 9.33 secs
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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 = 3.3
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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 0.1639318 0.3637141 -0.4634544 -0.7849206 -0.0997403
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2 0.7849206 -0.3251606 -0.1524053 0.1639318 -0.4775659
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3 0.2665838 -0.3613877 0.6534900 -0.5347514 0.2921023
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4 -0.5347514 -0.5459379 -0.0400020 -0.2665838 -0.5859399
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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 0.9854944 0.0445876 0.0264638 0.1451349 0.0710514
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2 -0.1451349 0.0563004 -0.0667642 0.9854944 -0.0104638
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.0217983 -0.5816115 0.7831752 0.0852146 0.2015637
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5 0.0852146 -0.5685393 -0.2194207 0.0217983 -0.7879600
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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 0.9855711 0.0445578 0.0264991 0.1446127 0.0710569
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2 -0.1446127 0.0563240 -0.0667502 0.9855711 -0.0104262
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.0206208 -0.5893980 0.7800743 0.0855071 0.1906763
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5 0.0855071 -0.5604631 -0.2302020 0.0206208 -0.7906652
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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 -0.3116222 -0.2944975 0.4840965 0.7388272 0.1895990
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2 -0.7388272 0.3889583 0.0605632 -0.3116222 0.4495215
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3 -0.2505965 0.3774304 -0.6520150 0.5424273 -0.2745846
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4 -0.5424273 -0.5349725 -0.0593780 -0.2505965 -0.5943506
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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 14.30 secs
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total energy = -173.87440081 Ry
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Harris-Foulkes estimate = -176.58378743 Ry
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estimated scf accuracy < 2.40343423 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 = 2.3
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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)]= 6.9138776
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atom 3 spin 1
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eigenvalues: 0.9930388 0.9930388 1.0013931 1.0013931 1.0026209
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eigenvectors
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1 0.6981410 -0.2175447 0.0525403 0.6597624 -0.1650043
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2 -0.6597624 -0.0649311 0.2208648 0.6981410 0.1559336
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3 0.1042783 -0.4825788 0.7767163 -0.2577569 0.2941375
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4 -0.2577569 -0.6182578 -0.1087966 -0.1042783 -0.7270544
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.994 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 0.994 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: 0.3123231 0.3123231 0.4063953 0.4456757 0.4456757
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eigenvectors
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1 0.7945544 0.2827326 0.0006807 0.4565327 0.2834132
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2 -0.4565327 0.1640217 -0.3268644 0.7945544 -0.1628427
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 0.0664517 0.5768843 -0.7010834 -0.3947726 -0.1241991
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5 -0.3947726 0.4764770 0.2613580 -0.0664517 0.7378350
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occupations
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0.334 -0.020 -0.020 -0.000 -0.040
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-0.020 0.418 -0.006 -0.035 0.006
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-0.020 -0.006 0.418 0.035 0.006
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-0.000 -0.035 0.035 0.334 0.000
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-0.040 0.006 0.006 0.000 0.418
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atom 4 Tr[ns(na)]= 6.9138776
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atom 4 spin 1
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eigenvalues: 0.3123231 0.3123231 0.4063953 0.4456757 0.4456757
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eigenvectors
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1 -0.2373369 0.2310862 -0.3157430 0.8851045 -0.0846568
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2 0.8851045 0.2311709 0.0845411 0.2373369 0.3157120
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3 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503
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4 0.0560214 0.5892449 -0.6939497 -0.3963872 -0.1047047
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5 -0.3963872 0.4611033 0.2797494 -0.0560214 0.7408527
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occupations
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0.334 -0.020 -0.020 -0.000 -0.040
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-0.020 0.418 -0.006 -0.035 0.006
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-0.020 -0.006 0.418 0.035 0.006
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-0.000 -0.035 0.035 0.334 0.000
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-0.040 0.006 0.006 0.000 0.418
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atom 4 spin 2
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eigenvalues: 0.9930388 0.9930388 1.0013931 1.0013931 1.0026209
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eigenvectors
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1 0.9394375 -0.1520277 -0.0700066 0.2003610 -0.2220343
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2 0.2003610 0.1686099 -0.2159648 -0.9394375 -0.0473549
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3 0.0535943 -0.5908994 0.7420727 -0.2728374 0.1511733
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4 0.2728374 0.5157158 0.2538760 0.0535943 0.7695918
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.994 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 0.994 0.000
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0.002 -0.001 -0.001 0.000 1.001
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nsum = 13.8277553
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exit write_ns
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total cpu time spent up to now is 19.13 secs
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total energy = -174.43468613 Ry
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Harris-Foulkes estimate = -176.06057425 Ry
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estimated scf accuracy < 0.17790698 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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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)]= 6.8006612
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atom 3 spin 1
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eigenvalues: 0.9937849 0.9937849 1.0016893 1.0016893 1.0028980
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eigenvectors
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1 -0.6469031 0.2334741 -0.0716230 -0.7040459 0.1618511
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2 0.7040459 0.0520932 -0.2282411 -0.6469031 -0.1761479
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3 0.0966505 -0.5094636 0.7669986 -0.2765763 0.2575350
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4 0.2765763 0.5915147 0.1454510 0.0966505 0.7369658
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.994 0.001 0.001 -0.000 0.002
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0.001 1.002 0.001 0.002 -0.001
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0.001 0.001 1.002 -0.002 -0.001
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-0.000 0.002 -0.002 0.994 0.000
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0.002 -0.001 -0.001 0.000 1.002
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atom 3 spin 2
|
|
eigenvalues: 0.2785358 0.2785358 0.4109898 0.4193768 0.4193768
|
|
eigenvectors
|
|
1 -0.8054625 -0.2336728 0.0073739 -0.4953399 -0.2262989
|
|
2 0.4953399 -0.1263964 0.2655648 -0.8054625 0.1391684
|
|
3 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503
|
|
4 0.0748256 0.5619340 -0.7394846 -0.3166539 -0.1775506
|
|
5 -0.3166539 0.5294505 0.2219239 -0.0748256 0.7513744
|
|
occupations
|
|
0.293 -0.018 -0.018 -0.000 -0.035
|
|
-0.018 0.407 0.002 -0.031 -0.002
|
|
-0.018 0.002 0.407 0.031 -0.002
|
|
-0.000 -0.031 0.031 0.293 0.000
|
|
-0.035 -0.002 -0.002 0.000 0.407
|
|
atom 4 Tr[ns(na)]= 6.8006612
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2785358 0.2785358 0.4109898 0.4193768 0.4193768
|
|
eigenvectors
|
|
1 0.9455774 0.1318963 0.1337687 -0.0038476 0.2656650
|
|
2 0.0038476 0.2306131 -0.2295321 0.9455774 0.0010810
|
|
3 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503
|
|
4 -0.0664788 -0.5756528 0.7333975 0.3185108 0.1577447
|
|
5 0.3185108 -0.5145012 -0.2412793 0.0664788 -0.7557805
|
|
occupations
|
|
0.293 -0.018 -0.018 -0.000 -0.035
|
|
-0.018 0.407 0.002 -0.031 -0.002
|
|
-0.018 0.002 0.407 0.031 -0.002
|
|
-0.000 -0.031 0.031 0.293 0.000
|
|
-0.035 -0.002 -0.002 0.000 0.407
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937849 0.9937849 1.0016893 1.0016893 1.0028980
|
|
eigenvectors
|
|
1 -0.6722152 0.2314131 -0.0632290 -0.6799198 0.1681840
|
|
2 0.6799198 0.0605958 -0.2307075 -0.6722152 -0.1701117
|
|
3 0.0864737 -0.5307499 0.7611678 -0.2799252 0.2304179
|
|
4 0.2799252 0.5724922 0.1733968 0.0864737 0.7458890
|
|
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 = 13.6013224
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 23.76 secs
|
|
|
|
total energy = -174.44760925 Ry
|
|
Harris-Foulkes estimate = -176.10238990 Ry
|
|
estimated scf accuracy < 0.04587583 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.40 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-04, avg # of iterations = 1.8
|
|
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)]= 6.8603675
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9936104 0.9936104 1.0013475 1.0013475 1.0026028
|
|
eigenvectors
|
|
1 0.5429175 -0.2340976 0.1009787 0.7890004 -0.1331189
|
|
2 -0.7890004 -0.0185561 0.2120125 0.5429175 0.1934564
|
|
3 0.0903157 -0.5201904 0.7657551 -0.2730606 0.2455648
|
|
4 0.2730606 0.5838858 0.1585552 0.0903157 0.7424410
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2808766 0.2808766 0.3985079 0.4537939 0.4537939
|
|
eigenvectors
|
|
1 0.0110420 0.2441032 -0.2408121 0.9393031 0.0032911
|
|
2 0.9393031 0.1371328 0.1428332 -0.0110420 0.2799660
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 0.0691902 0.5731926 -0.7279508 -0.3358577 -0.1547582
|
|
5 -0.3358577 0.5096323 0.2415832 -0.0691902 0.7512155
|
|
occupations
|
|
0.301 -0.023 -0.023 -0.000 -0.045
|
|
-0.023 0.422 -0.012 -0.039 0.012
|
|
-0.023 -0.012 0.422 0.039 0.012
|
|
-0.000 -0.039 0.039 0.301 0.000
|
|
-0.045 0.012 0.012 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8603675
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2808766 0.2808766 0.3985079 0.4537939 0.4537939
|
|
eigenvectors
|
|
1 0.9349527 0.1158528 0.1628165 -0.0909709 0.2786693
|
|
2 0.0909709 0.2548920 -0.2277775 0.9349527 0.0271145
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 0.0674413 0.5758373 -0.7266837 -0.3362133 -0.1508464
|
|
5 -0.3362133 0.5066422 0.2453686 -0.0674413 0.7520108
|
|
occupations
|
|
0.301 -0.023 -0.023 -0.000 -0.045
|
|
-0.023 0.422 -0.012 -0.039 0.012
|
|
-0.023 -0.012 0.422 0.039 0.012
|
|
-0.000 -0.039 0.039 0.301 0.000
|
|
-0.045 0.012 0.012 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9936104 0.9936104 1.0013475 1.0013475 1.0026028
|
|
eigenvectors
|
|
1 0.7972389 -0.2104380 0.0149616 0.5307459 -0.1954764
|
|
2 0.5307459 0.1042203 -0.2343548 -0.7972389 -0.1301345
|
|
3 0.0939261 -0.5124076 0.7677889 -0.2718398 0.2553813
|
|
4 -0.2718398 -0.5907276 -0.1483942 -0.0939261 -0.7391218
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7207351
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 28.32 secs
|
|
|
|
total energy = -174.45325027 Ry
|
|
Harris-Foulkes estimate = -176.22734567 Ry
|
|
estimated scf accuracy < 0.00423145 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-05, avg # of iterations = 2.3
|
|
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)]= 6.8555899
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9938034 0.9938034 1.0015004 1.0015004 1.0027991
|
|
eigenvectors
|
|
1 0.7675013 -0.2133494 0.0275605 0.5745840 -0.1857888
|
|
2 -0.5745840 -0.0913532 0.2304426 0.7675013 0.1390894
|
|
3 0.0683648 -0.5639003 0.7521786 -0.2759009 0.1882784
|
|
4 -0.2759009 -0.5429731 -0.2168654 -0.0683648 -0.7598385
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2771351 0.2771351 0.3718444 0.4680343 0.4680343
|
|
eigenvectors
|
|
1 0.9398361 0.1173521 0.1541975 -0.0736249 0.2715496
|
|
2 0.0736249 0.2458052 -0.2245325 0.9398361 0.0212727
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.0670956 -0.5755724 0.7303848 0.3267809 0.1548125
|
|
5 0.3267809 -0.5110689 -0.2429258 0.0670956 -0.7539947
|
|
occupations
|
|
0.298 -0.025 -0.025 -0.000 -0.049
|
|
-0.025 0.422 -0.025 -0.042 0.025
|
|
-0.025 -0.025 0.422 0.042 0.025
|
|
-0.000 -0.042 0.042 0.298 0.000
|
|
-0.049 0.025 0.025 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8555899
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2771351 0.2771351 0.3718444 0.4680343 0.4680343
|
|
eigenvectors
|
|
1 0.8819277 0.2107435 0.0440745 0.3330406 0.2548179
|
|
2 -0.3330406 0.1725656 -0.2687920 0.8819277 -0.0962264
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.0485315 -0.6035193 0.7154981 0.3300488 0.1119788
|
|
5 0.3300488 -0.4777440 -0.2837911 0.0485315 -0.7615351
|
|
occupations
|
|
0.298 -0.025 -0.025 -0.000 -0.049
|
|
-0.025 0.422 -0.025 -0.042 0.025
|
|
-0.025 -0.025 0.422 0.042 0.025
|
|
-0.000 -0.042 0.042 0.298 0.000
|
|
-0.049 0.025 0.025 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9938034 0.9938034 1.0015004 1.0015004 1.0027991
|
|
eigenvectors
|
|
1 0.8978074 -0.0381492 -0.1791828 -0.3363731 -0.2173320
|
|
2 -0.3363731 0.2289279 -0.1475022 -0.8978074 0.0814258
|
|
3 0.0836637 -0.5327022 0.7631144 -0.2716531 0.2304121
|
|
4 0.2716531 0.5736128 0.1745273 0.0836637 0.7481401
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
nsum = 13.7111798
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 33.20 secs
|
|
|
|
total energy = -174.45486865 Ry
|
|
Harris-Foulkes estimate = -176.24506718 Ry
|
|
estimated scf accuracy < 0.00253035 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 = 9.04E-06, avg # of iterations = 1.0
|
|
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)]= 6.8612547
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937745 0.9937745 1.0015089 1.0015089 1.0028133
|
|
eigenvectors
|
|
1 -0.4703126 0.2288780 -0.1167297 -0.8367902 0.1121483
|
|
2 -0.8367902 0.0026450 0.1968916 0.4703126 0.1995367
|
|
3 0.0730873 -0.5531114 0.7574473 -0.2706408 0.2043359
|
|
4 0.2706408 0.5552858 0.2013656 0.0730873 0.7566514
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2777252 0.2777252 0.3323912 0.4900164 0.4900164
|
|
eigenvectors
|
|
1 0.9364938 0.1053168 0.1628485 -0.1159975 0.2681653
|
|
2 0.1159975 0.2488459 -0.2156300 0.9364938 0.0332159
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.0903702 -0.5367044 0.7470999 0.3183663 0.2103955
|
|
5 0.3183663 -0.5528102 -0.1883945 0.0903702 -0.7412047
|
|
occupations
|
|
0.301 -0.027 -0.027 -0.000 -0.054
|
|
-0.027 0.422 -0.045 -0.047 0.045
|
|
-0.027 -0.045 0.422 0.047 0.045
|
|
-0.000 -0.047 0.047 0.301 0.000
|
|
-0.054 0.045 0.045 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8612546
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2777252 0.2777252 0.3323912 0.4900164 0.4900164
|
|
eigenvectors
|
|
1 0.8307719 0.2299304 0.0079614 0.4475423 0.2378918
|
|
2 -0.4475423 0.1419434 -0.2700973 0.8307719 -0.1281539
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.0633256 -0.5812163 0.7286478 0.3248288 0.1474316
|
|
5 0.3248288 -0.5058047 -0.2504457 0.0633256 -0.7562504
|
|
occupations
|
|
0.301 -0.027 -0.027 -0.000 -0.054
|
|
-0.027 0.422 -0.045 -0.047 0.045
|
|
-0.027 -0.045 0.422 0.047 0.045
|
|
-0.000 -0.047 0.047 0.301 0.000
|
|
-0.054 0.045 0.045 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937745 0.9937745 1.0015089 1.0015089 1.0028133
|
|
eigenvectors
|
|
1 -0.4224940 -0.1276210 0.2283668 0.8619226 0.1007457
|
|
2 0.8619226 -0.1900132 -0.0155164 0.4224940 -0.2055296
|
|
3 -0.0513947 0.5954049 -0.7390930 0.2755844 -0.1436882
|
|
4 -0.2755844 -0.5096740 -0.2607988 -0.0513947 -0.7704727
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
nsum = 13.7225093
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 37.66 secs
|
|
|
|
total energy = -174.45719482 Ry
|
|
Harris-Foulkes estimate = -176.25114402 Ry
|
|
estimated scf accuracy < 0.00457361 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 = 9.04E-06, avg # of iterations = 1.3
|
|
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)]= 6.8546088
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9938372 0.9938372 1.0014826 1.0014826 1.0027868
|
|
eigenvectors
|
|
1 -0.9112072 0.0501807 0.1755781 0.2922135 0.2257588
|
|
2 0.2922135 -0.2317120 0.1593138 0.9112072 -0.0723982
|
|
3 0.0893387 -0.5236223 0.7640146 -0.2762814 0.2403923
|
|
4 0.2762814 0.5798946 0.1635229 0.0893387 0.7434175
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2766386 0.2766386 0.3980854 0.3980854 0.5117344
|
|
eigenvectors
|
|
1 -0.7498439 -0.3039876 0.0270825 -0.5176058 -0.2769052
|
|
2 -0.5176058 0.1442352 -0.3353786 0.7498439 -0.1911434
|
|
3 -0.0343425 -0.6110351 0.6730334 0.4106568 0.0619983
|
|
4 -0.4106568 0.4243708 0.3169865 -0.0343425 0.7413573
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.297 -0.019 -0.019 -0.000 -0.037
|
|
-0.019 0.422 0.045 -0.032 -0.045
|
|
-0.019 0.045 0.422 0.032 -0.045
|
|
-0.000 -0.032 0.032 0.297 0.000
|
|
-0.037 -0.045 -0.045 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8546084
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2766386 0.2766386 0.3980853 0.3980853 0.5117343
|
|
eigenvectors
|
|
1 0.8903120 0.2263412 0.1024368 0.1937161 0.3287779
|
|
2 -0.1937161 0.2489619 -0.3204982 0.8903120 -0.0715362
|
|
3 -0.0758593 -0.5647908 0.7017392 0.4050480 0.1369484
|
|
4 -0.4050480 0.4842165 0.2470149 -0.0758593 0.7312315
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.297 -0.019 -0.019 -0.000 -0.037
|
|
-0.019 0.422 0.045 -0.032 -0.045
|
|
-0.019 0.045 0.422 0.032 -0.045
|
|
-0.000 -0.032 0.032 0.297 0.000
|
|
-0.037 -0.045 -0.045 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9938372 0.9938372 1.0014826 1.0014826 1.0027868
|
|
eigenvectors
|
|
1 -0.6046704 0.2340402 -0.0842283 -0.7416609 0.1498119
|
|
2 0.7416609 0.0378647 -0.2216171 -0.6046704 -0.1837524
|
|
3 0.0992722 -0.5023074 0.7694288 -0.2728696 0.2671214
|
|
4 0.2728696 0.5984525 0.1357847 0.0992722 0.7342372
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7092172
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 42.16 secs
|
|
|
|
total energy = -174.45487315 Ry
|
|
Harris-Foulkes estimate = -176.25116307 Ry
|
|
estimated scf accuracy < 0.00220737 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 = 7.88E-06, avg # of iterations = 1.0
|
|
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)]= 6.8591816
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9938150 0.9938150 1.0015289 1.0015289 1.0028239
|
|
eigenvectors
|
|
1 -0.8554081 0.1935502 0.0125315 -0.4338071 0.2060817
|
|
2 0.4338071 0.1262164 -0.2307276 -0.8554081 -0.1045112
|
|
3 0.0844920 -0.5303646 0.7641721 -0.2700916 0.2338075
|
|
4 0.2700916 0.5761838 0.1712173 0.0844920 0.7474011
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2759808 0.2759808 0.3837370 0.4649857 0.4649857
|
|
eigenvectors
|
|
1 0.8076891 0.2492972 -0.0019305 0.4735980 0.2473667
|
|
2 -0.4735980 0.1417027 -0.2867491 0.8076891 -0.1450464
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 0.0465172 0.6056021 -0.7068592 -0.3481082 -0.1012570
|
|
5 -0.3481082 0.4665661 0.2911838 -0.0465172 0.7577499
|
|
occupations
|
|
0.299 -0.025 -0.025 -0.000 -0.051
|
|
-0.025 0.422 -0.019 -0.044 0.019
|
|
-0.025 -0.019 0.422 0.044 0.019
|
|
-0.000 -0.044 0.044 0.299 0.000
|
|
-0.051 0.019 0.019 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8591840
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2759808 0.2759808 0.3837373 0.4649866 0.4649866
|
|
eigenvectors
|
|
1 0.9334864 0.1621838 0.1237097 0.0725289 0.2858935
|
|
2 -0.0725289 0.2364845 -0.2586975 0.9334864 -0.0222130
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 0.0497078 0.6012977 -0.7095002 -0.3476663 -0.1082025
|
|
5 -0.3476663 0.4721009 0.2846887 -0.0497078 0.7567895
|
|
occupations
|
|
0.299 -0.025 -0.025 -0.000 -0.051
|
|
-0.025 0.422 -0.019 -0.044 0.019
|
|
-0.025 -0.019 0.422 0.044 0.019
|
|
-0.000 -0.044 0.044 0.299 0.000
|
|
-0.051 0.019 0.019 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9938150 0.9938150 1.0015289 1.0015289 1.0028239
|
|
eigenvectors
|
|
1 0.8419294 -0.1972705 -0.0055641 0.4594197 -0.2028346
|
|
2 0.4594197 0.1203190 -0.2310008 -0.8419294 -0.1106817
|
|
3 0.0806995 -0.5383855 0.7616981 -0.2712491 0.2233127
|
|
4 -0.2712491 -0.5686963 -0.1819074 -0.0806995 -0.7506036
|
|
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 0.001 -0.001
|
|
0.001 0.001 1.002 -0.001 -0.001
|
|
-0.000 0.001 -0.001 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
nsum = 13.7183655
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 46.72 secs
|
|
|
|
total energy = -174.45451890 Ry
|
|
Harris-Foulkes estimate = -176.25505190 Ry
|
|
estimated scf accuracy < 0.00142760 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-06, avg # of iterations = 1.5
|
|
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)]= 6.8506452
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9938137 0.9938137 1.0014955 1.0014955 1.0027555
|
|
eigenvectors
|
|
1 0.7635716 0.0291602 -0.2181517 -0.5768883 -0.1889916
|
|
2 -0.5768883 0.2350643 -0.0922787 -0.7635716 0.1427856
|
|
3 0.1035521 -0.4926609 0.7715778 -0.2709895 0.2789169
|
|
4 0.2709895 0.6065034 0.1234051 0.1035521 0.7299085
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2712120 0.2712120 0.3971514 0.3971514 0.5205446
|
|
eigenvectors
|
|
1 -0.2962048 -0.3560310 0.2362694 -0.8457769 -0.1197616
|
|
2 -0.8457769 -0.0672658 -0.2746990 0.2962048 -0.3419648
|
|
3 -0.0304549 -0.6070683 0.6572841 0.4427151 0.0502158
|
|
4 -0.4427151 0.4084753 0.3214989 -0.0304549 0.7299742
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.296 -0.020 -0.020 -0.000 -0.041
|
|
-0.020 0.422 0.049 -0.035 -0.049
|
|
-0.020 0.049 0.422 0.035 -0.049
|
|
-0.000 -0.035 0.035 0.296 0.000
|
|
-0.041 -0.049 -0.049 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8505828
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2712090 0.2712090 0.3971290 0.3971290 0.5205331
|
|
eigenvectors
|
|
1 0.8961278 0.1811790 0.1811790 -0.0000000 0.3623579
|
|
2 -0.0000000 -0.3138112 0.3138112 -0.8961278 0.0000000
|
|
3 -0.0243632 -0.6126188 0.6527863 0.4431268 0.0401675
|
|
4 -0.4431268 0.4000771 0.3305049 -0.0243632 0.7305819
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.296 -0.020 -0.020 -0.000 -0.041
|
|
-0.020 0.422 0.049 -0.035 -0.049
|
|
-0.020 0.049 0.422 0.035 -0.049
|
|
-0.000 -0.035 0.035 0.296 0.000
|
|
-0.041 -0.049 -0.049 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9938136 0.9938136 1.0014955 1.0014955 1.0027556
|
|
eigenvectors
|
|
1 -0.9347932 0.1596140 0.0717516 -0.2049554 0.2313656
|
|
2 0.2049554 0.1750048 -0.2257322 -0.9347932 -0.0507274
|
|
3 0.1131712 -0.4706651 0.7754976 -0.2671091 0.3048325
|
|
4 -0.2671091 -0.6237289 -0.0957434 -0.1131712 -0.7194724
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7012280
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 51.26 secs
|
|
|
|
total energy = -174.45535751 Ry
|
|
Harris-Foulkes estimate = -176.26210135 Ry
|
|
estimated scf accuracy < 0.00240882 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-06, avg # of iterations = 1.0
|
|
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)]= 6.8549517
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937906 0.9937906 1.0015060 1.0015060 1.0027469
|
|
eigenvectors
|
|
1 0.7294048 -0.2211085 0.0423662 0.6207543 -0.1787422
|
|
2 -0.6207543 -0.0787367 0.2308539 0.7294048 0.1521172
|
|
3 0.0836666 -0.5341327 0.7617485 -0.2750137 0.2276158
|
|
4 0.2750137 0.5712097 0.1769676 0.0836666 0.7481773
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2725100 0.2725100 0.4186807 0.4186807 0.4792302
|
|
eigenvectors
|
|
1 -0.9069473 -0.1470378 -0.1913529 0.0685733 -0.3383907
|
|
2 0.0685733 0.3058476 -0.2802623 0.9069473 0.0255854
|
|
3 -0.0730699 -0.5678418 0.6984021 0.4091517 0.1305603
|
|
4 -0.4091517 0.4786017 0.2524646 -0.0730699 0.7310662
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.298 -0.023 -0.023 -0.000 -0.045
|
|
-0.023 0.422 0.029 -0.039 -0.029
|
|
-0.023 0.029 0.422 0.039 -0.029
|
|
-0.000 -0.039 0.039 0.298 0.000
|
|
-0.045 -0.029 -0.029 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8551820
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2725194 0.2725194 0.4187659 0.4187659 0.4792711
|
|
eigenvectors
|
|
1 -0.9027958 -0.1325501 -0.2041946 0.1108947 -0.3367448
|
|
2 0.1108947 0.3123115 -0.2709475 0.9027958 0.0413640
|
|
3 -0.0691575 -0.5723979 0.6960031 0.4097307 0.1236053
|
|
4 -0.4097307 0.4732011 0.2591105 -0.0691575 0.7323117
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.298 -0.023 -0.023 -0.000 -0.045
|
|
-0.023 0.422 0.029 -0.039 -0.029
|
|
-0.023 0.029 0.422 0.039 -0.029
|
|
-0.000 -0.039 0.039 0.298 0.000
|
|
-0.045 -0.029 -0.029 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937909 0.9937909 1.0015059 1.0015059 1.0027468
|
|
eigenvectors
|
|
1 -0.7022107 -0.0521951 0.2242864 0.6513493 0.1720913
|
|
2 -0.6513493 0.2288488 -0.0692221 -0.7022107 0.1596267
|
|
3 0.1107920 -0.4742476 0.7756355 -0.2652721 0.3013879
|
|
4 -0.2652721 -0.6218197 -0.0998006 -0.1107920 -0.7216204
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7101337
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 55.76 secs
|
|
|
|
total energy = -174.45375593 Ry
|
|
Harris-Foulkes estimate = -176.26106619 Ry
|
|
estimated scf accuracy < 0.00052610 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-06, avg # of iterations = 1.0
|
|
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)]= 6.8618020
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937628 0.9937628 1.0014994 1.0014994 1.0027356
|
|
eigenvectors
|
|
1 0.5325079 -0.2335744 0.1034630 0.7963949 -0.1301113
|
|
2 0.7963949 0.0153854 -0.2099740 -0.5325079 -0.1945886
|
|
3 0.0761577 -0.5491886 0.7569828 -0.2763884 0.2077942
|
|
4 0.2763884 0.5570142 0.1971042 0.0761577 0.7541184
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2729410 0.2729410 0.4301904 0.4301904 0.4622792
|
|
eigenvectors
|
|
1 -0.8185911 -0.0226441 -0.2784351 0.4015236 -0.3010791
|
|
2 -0.4015236 -0.3345827 0.1869017 -0.8185911 -0.1476810
|
|
3 -0.0691765 -0.5728099 0.6981972 0.4048482 0.1253873
|
|
4 -0.4048482 0.4754967 0.2583196 -0.0691765 0.7338163
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.299 -0.024 -0.024 -0.000 -0.048
|
|
-0.024 0.423 0.020 -0.042 -0.020
|
|
-0.024 0.020 0.423 0.042 -0.020
|
|
-0.000 -0.042 0.042 0.299 0.000
|
|
-0.048 -0.020 -0.020 0.000 0.423
|
|
atom 4 Tr[ns(na)]= 6.8546005
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2726616 0.2726616 0.4275401 0.4275401 0.4609495
|
|
eigenvectors
|
|
1 -0.0000000 -0.2923904 0.2923904 -0.9105030 0.0000000
|
|
2 0.9105030 0.1688117 0.1688117 -0.0000000 0.3376233
|
|
3 0.0000000 -0.6438229 0.6438229 0.4135024 0.0000000
|
|
4 -0.4135024 0.3717113 0.3717113 0.0000000 0.7434226
|
|
5 -0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
occupations
|
|
0.299 -0.024 -0.024 -0.000 -0.048
|
|
-0.024 0.421 0.020 -0.041 -0.020
|
|
-0.024 0.020 0.421 0.041 -0.020
|
|
-0.000 -0.041 0.041 0.299 0.000
|
|
-0.048 -0.020 -0.020 0.000 0.421
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937526 0.9937526 1.0015031 1.0015031 1.0027361
|
|
eigenvectors
|
|
1 0.9269240 -0.1642554 -0.0617263 0.2428047 -0.2259817
|
|
2 0.2428047 0.1661083 -0.2253035 -0.9269240 -0.0591952
|
|
3 0.0701693 -0.5609154 0.7527940 -0.2773697 0.1918786
|
|
4 0.2773697 0.5454070 0.2130635 0.0701693 0.7584705
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7164025
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 60.27 secs
|
|
|
|
total energy = -174.45345758 Ry
|
|
Harris-Foulkes estimate = -176.26057153 Ry
|
|
estimated scf accuracy < 0.00012438 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-07, avg # of iterations = 1.0
|
|
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)]= 6.8542141
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937472 0.9937472 1.0015058 1.0015058 1.0027439
|
|
eigenvectors
|
|
1 -0.8799329 0.0270673 0.1871024 0.3796175 0.2141697
|
|
2 -0.3796175 0.2316745 -0.1392782 -0.8799329 0.0923963
|
|
3 0.1152367 -0.4622406 0.7778798 -0.2613984 0.3156392
|
|
4 0.2613984 0.6313435 0.0846403 0.1152367 0.7159838
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2726633 0.2726633 0.4311001 0.4311001 0.4534374
|
|
eigenvectors
|
|
1 -0.8587173 -0.0604652 -0.2556195 0.3061006 -0.3160847
|
|
2 -0.3061006 -0.3300736 0.2174012 -0.8587173 -0.1126724
|
|
3 0.0713579 0.5702179 -0.6994581 -0.4047406 -0.1292402
|
|
4 0.4047406 -0.4784492 -0.2545986 0.0713579 -0.7330478
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.299 -0.024 -0.024 -0.000 -0.048
|
|
-0.024 0.421 0.016 -0.042 -0.016
|
|
-0.024 0.016 0.421 0.042 -0.016
|
|
-0.000 -0.042 0.042 0.299 0.000
|
|
-0.048 -0.016 -0.016 0.000 0.421
|
|
atom 4 Tr[ns(na)]= 6.8633021
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2730082 0.2730082 0.4344536 0.4344536 0.4551202
|
|
eigenvectors
|
|
1 -0.8818100 -0.0858244 -0.2355633 0.2372028 -0.3213878
|
|
2 -0.2372028 -0.3215559 0.2351041 -0.8818100 -0.0864518
|
|
3 -0.0310079 -0.6154684 0.6721872 0.4064290 0.0567188
|
|
4 0.4064290 -0.4208341 -0.3225942 0.0310079 -0.7434283
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.300 -0.025 -0.025 -0.000 -0.049
|
|
-0.025 0.423 0.016 -0.042 -0.016
|
|
-0.025 0.016 0.423 0.042 -0.016
|
|
-0.000 -0.042 0.042 0.300 0.000
|
|
-0.049 -0.016 -0.016 0.000 0.423
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937589 0.9937589 1.0014995 1.0014995 1.0027415
|
|
eigenvectors
|
|
1 -0.8075440 0.2074421 -0.0104453 -0.5156778 0.1969968
|
|
2 0.5156778 0.1077056 -0.2335029 -0.8075440 -0.1257973
|
|
3 0.0477979 -0.6026911 0.7333155 -0.2822489 0.1306244
|
|
4 0.2822489 0.4987959 0.2725479 0.0477979 0.7713438
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7175162
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 64.77 secs
|
|
|
|
total energy = -174.45339822 Ry
|
|
Harris-Foulkes estimate = -176.26032510 Ry
|
|
estimated scf accuracy < 0.00006478 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 = 2.31E-07, avg # of iterations = 1.0
|
|
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)]= 6.8577795
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937609 0.9937609 1.0015088 1.0015088 1.0027454
|
|
eigenvectors
|
|
1 0.9486971 -0.1440810 -0.0873710 0.1342041 -0.2314519
|
|
2 0.1342041 0.1840725 -0.2168140 -0.9486971 -0.0327415
|
|
3 0.0921824 -0.5154789 0.7673762 -0.2710451 0.2518973
|
|
4 -0.2710451 -0.5884778 -0.1521789 -0.0921824 -0.7406567
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2724505 0.2724505 0.4312392 0.4312392 0.4571153
|
|
eigenvectors
|
|
1 0.8200349 0.0241455 0.2781153 -0.3978066 0.3022608
|
|
2 0.3978066 0.3350803 -0.1884508 0.8200349 0.1466296
|
|
3 -0.0740298 -0.5670141 0.7009096 0.4047374 0.1338955
|
|
4 -0.4047374 0.4819750 0.2500611 -0.0740298 0.7320361
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.299 -0.024 -0.024 -0.000 -0.049
|
|
-0.024 0.422 0.018 -0.042 -0.018
|
|
-0.024 0.018 0.422 0.042 -0.018
|
|
-0.000 -0.042 0.042 0.299 0.000
|
|
-0.049 -0.018 -0.018 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8575072
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2724411 0.2724411 0.4311367 0.4311367 0.4570724
|
|
eigenvectors
|
|
1 -0.8380157 -0.2688908 -0.0400983 -0.3582532 -0.3089891
|
|
2 0.3582532 -0.2015457 0.3336391 -0.8380157 0.1320934
|
|
3 -0.0639954 -0.5787509 0.6944598 0.4065575 0.1157089
|
|
4 -0.4065575 0.4677511 0.2673374 -0.0639954 0.7350886
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.299 -0.024 -0.024 -0.000 -0.049
|
|
-0.024 0.422 0.018 -0.042 -0.018
|
|
-0.024 0.018 0.422 0.042 -0.018
|
|
-0.000 -0.042 0.042 0.299 0.000
|
|
-0.049 -0.018 -0.018 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937596 0.9937596 1.0015075 1.0015075 1.0027450
|
|
eigenvectors
|
|
1 -0.7754969 0.2135111 -0.0242919 -0.5626931 0.1892192
|
|
2 0.5626931 0.0952208 -0.2325164 -0.7754969 -0.1372956
|
|
3 0.0798168 -0.5416052 0.7596864 -0.2749732 0.2180812
|
|
4 0.2749732 0.5645144 0.1867867 0.0798168 0.7513011
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.7152868
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 69.26 secs
|
|
|
|
total energy = -174.45341640 Ry
|
|
Harris-Foulkes estimate = -176.26004980 Ry
|
|
estimated scf accuracy < 0.00004869 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 = 1.74E-07, avg # of iterations = 1.0
|
|
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)]= 6.8583937
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937597 0.9937597 1.0015194 1.0015194 1.0027606
|
|
eigenvectors
|
|
1 0.9394267 -0.1541620 -0.0742189 0.1898558 -0.2283809
|
|
2 0.1898558 0.1747060 -0.2208612 -0.9394267 -0.0461552
|
|
3 0.0952605 -0.5082137 0.7694446 -0.2689937 0.2612309
|
|
4 0.2689937 0.5950608 0.1425956 0.0952605 0.7376564
|
|
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: 0.2725486 0.2725486 0.4393502 0.4393502 0.4412772
|
|
eigenvectors
|
|
1 -0.9147171 -0.1674537 -0.1624097 -0.0080754 -0.3298634
|
|
2 -0.0080754 0.2842140 -0.2871261 0.9147171 -0.0029121
|
|
3 0.0966740 0.5386777 -0.7173969 -0.3922775 -0.1787191
|
|
4 -0.3922775 0.5173728 0.2078222 -0.0966740 0.7251950
|
|
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 0.010 -0.044 -0.010
|
|
-0.025 0.010 0.422 0.044 -0.010
|
|
-0.000 -0.044 0.044 0.300 0.000
|
|
-0.050 -0.010 -0.010 0.000 0.422
|
|
atom 4 Tr[ns(na)]= 6.8583324
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2725505 0.2725505 0.4393143 0.4393143 0.4412858
|
|
eigenvectors
|
|
1 -0.8979306 -0.2164375 -0.1074061 -0.1745414 -0.3238436
|
|
2 -0.1745414 0.2489821 -0.3119314 0.8979306 -0.0629493
|
|
3 0.0889425 0.5487467 -0.7131556 -0.3941385 -0.1644089
|
|
4 -0.3941385 0.5066621 0.2218975 -0.0889425 0.7285596
|
|
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 0.010 -0.044 -0.010
|
|
-0.025 0.010 0.422 0.044 -0.010
|
|
-0.000 -0.044 0.044 0.300 0.000
|
|
-0.050 -0.010 -0.010 0.000 0.422
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9937596 0.9937596 1.0015187 1.0015187 1.0027603
|
|
eigenvectors
|
|
1 -0.8132475 0.2056535 -0.0079160 -0.5071216 0.1977376
|
|
2 0.5071216 0.1095935 -0.2328980 -0.8132475 -0.1233044
|
|
3 0.0588261 -0.5824985 0.7437904 -0.2792770 0.1612919
|
|
4 0.2792770 0.5225495 0.2431838 0.0588261 0.7657333
|
|
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 = 13.7167261
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 73.72 secs
|
|
|
|
total energy = -174.45338348 Ry
|
|
Harris-Foulkes estimate = -176.25969074 Ry
|
|
estimated scf accuracy < 0.00000970 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 = 3.47E-08, avg # of iterations = 1.1
|
|
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)]= 6.8580638
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9937589 0.9937589 1.0015195 1.0015195 1.0027588
|
|
eigenvectors
|
|
1 0.8005842 -0.2083257 0.0136127 0.5268461 -0.1947130
|
|
2 -0.5268461 -0.1045583 0.2326945 0.8005842 0.1281362
|
|
3 -0.0732618 0.5545773 -0.7553932 0.2759181 -0.2008160
|
|
4 0.2759181 0.5520676 0.2042442 0.0732618 0.7563118
|
|
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: 0.2723453 0.2723453 0.4372327 0.4372327 0.4455921
|
|
eigenvectors
|
|
1 0.9016676 0.1188725 0.2098582 -0.1440851 0.3287307
|
|
2 0.1440851 0.3109544 -0.2584238 0.9016676 0.0525306
|
|
3 -0.1742216 -0.4244598 0.7430386 0.3686215 0.3185788
|
|
4 -0.3686215 0.6129251 0.0611304 -0.1742216 0.6740555
|
|
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)]= 6.8581888
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2723544 0.2723544 0.4372389 0.4372389 0.4456895
|
|
eigenvectors
|
|
1 -0.8988378 -0.2146183 -0.1130842 -0.1607878 -0.3277025
|
|
2 -0.1607878 0.2544883 -0.3131090 0.8988378 -0.0586208
|
|
3 0.0548658 0.5896278 -0.6899535 -0.4040145 -0.1003257
|
|
4 -0.4040145 0.4562679 0.2824987 -0.0548658 0.7387666
|
|
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: 0.9937588 0.9937588 1.0015184 1.0015184 1.0027584
|
|
eigenvectors
|
|
1 -0.7536139 0.2163851 -0.0330674 -0.5920682 0.1833177
|
|
2 0.5920682 0.0867470 -0.2307685 -0.7536139 -0.1440215
|
|
3 0.0995643 -0.4986990 0.7715696 -0.2675972 0.2728706
|
|
4 0.2675972 0.6030078 0.1303821 0.0995643 0.7333899
|
|
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 = 13.7162526
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 78.10 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7976 -7.5655 1.8226 3.7243 3.7243 5.5499 5.5499 6.5360
|
|
7.7486 7.7837 7.7837 8.3999 8.3999 11.1455 11.1455 11.3104
|
|
11.5446 13.3094 13.3094 19.8687
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0998 -7.4150 2.5435 3.4616 4.0290 4.0787 5.6303 5.6999
|
|
5.9726 6.3430 7.1844 8.6047 9.0762 10.5666 11.8905 11.9314
|
|
13.1103 13.1712 17.3130 17.6374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9281 -7.5714 1.8789 3.9566 3.9891 4.1598 5.2659 5.9687
|
|
6.5842 6.6029 6.8418 8.6640 8.8356 10.7408 11.9111 11.9236
|
|
13.4121 13.5645 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2818 -8.2103 3.1791 3.8384 3.8384 4.9855 5.5910 5.5910
|
|
6.9046 6.9046 7.1507 9.3459 9.3459 11.0527 11.0837 11.0837
|
|
13.0457 13.0457 14.0474 14.3388
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7976 -7.5655 1.8226 3.7241 3.7241 5.5496 5.5496 6.5358
|
|
7.7486 7.7837 7.7837 8.3998 8.3998 11.1455 11.1455 11.3105
|
|
11.5446 13.3095 13.3095 19.8687
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0998 -7.4150 2.5434 3.4615 4.0288 4.0787 5.6303 5.6997
|
|
5.9723 6.3430 7.1842 8.6046 9.0761 10.5667 11.8906 11.9315
|
|
13.1105 13.1713 17.3130 17.6374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9281 -7.5714 1.8789 3.9565 3.9890 4.1598 5.2657 5.9684
|
|
6.5842 6.6029 6.8416 8.6640 8.8355 10.7409 11.9112 11.9238
|
|
13.4122 13.5647 15.3388 16.6481
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2818 -8.2102 3.1790 3.8383 3.8383 4.9855 5.5908 5.5908
|
|
6.9046 6.9046 7.1506 9.3459 9.3459 11.0528 11.0838 11.0838
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13.0459 13.0459 14.0473 14.3388
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the Fermi energy is 11.0756 ev
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! total energy = -174.45337585 Ry
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Harris-Foulkes estimate = -176.25978969 Ry
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estimated scf accuracy < 0.00000015 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -0.82862013 Ry
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hartree contribution = 27.82010075 Ry
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xc contribution = -65.73876001 Ry
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ewald contribution = -137.50929535 Ry
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Hubbard energy = 1.80641388 Ry
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smearing contrib. (-TS) = -0.00321499 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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convergence has been achieved in 15 iterations
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Writing output data file pwscf.save
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PWSCF : 1m18.36s CPU time, 1m22.51s wall time
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init_run : 8.58s CPU
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electrons : 68.78s CPU
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electrons : 68.78s CPU
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c_bands : 34.92s CPU ( 15 calls, 2.328 s avg)
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sum_band : 20.56s CPU ( 15 calls, 1.371 s avg)
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|
v_of_rho : 4.15s CPU ( 16 calls, 0.259 s avg)
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|
v_h : 0.29s CPU ( 16 calls, 0.018 s avg)
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v_xc : 3.86s CPU ( 16 calls, 0.241 s avg)
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|
newd : 7.25s CPU ( 16 calls, 0.453 s avg)
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mix_rho : 0.10s CPU ( 15 calls, 0.007 s avg)
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c_bands : 34.92s CPU ( 15 calls, 2.328 s avg)
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|
init_us_2 : 0.49s CPU ( 256 calls, 0.002 s avg)
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|
cegterg : 33.78s CPU ( 120 calls, 0.282 s avg)
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sum_band : 20.56s CPU ( 15 calls, 1.371 s avg)
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becsum : 0.03s CPU ( 120 calls, 0.000 s avg)
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addusdens : 8.53s CPU ( 15 calls, 0.569 s avg)
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wfcrot : 1.04s CPU ( 8 calls, 0.130 s avg)
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|
cegterg : 33.78s CPU ( 120 calls, 0.282 s avg)
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|
h_psi : 29.37s CPU ( 307 calls, 0.096 s avg)
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|
g_psi : 0.12s CPU ( 179 calls, 0.001 s avg)
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|
overlap : 1.26s CPU ( 179 calls, 0.007 s avg)
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|
diagh : 0.00s CPU ( 64 calls, 0.000 s avg)
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|
diaghg : 0.72s CPU ( 299 calls, 0.002 s avg)
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|
update : 0.54s CPU ( 179 calls, 0.003 s avg)
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|
last : 0.51s CPU ( 120 calls, 0.004 s avg)
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h_psi : 29.37s CPU ( 307 calls, 0.096 s avg)
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|
init : 0.03s CPU ( 307 calls, 0.000 s avg)
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|
firstfft : 12.21s CPU ( 5121 calls, 0.002 s avg)
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|
secondfft : 12.29s CPU ( 5121 calls, 0.002 s avg)
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add_vuspsi : 1.36s CPU ( 307 calls, 0.004 s avg)
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|
s_psi : 1.44s CPU ( 315 calls, 0.005 s avg)
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General routines
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ccalbec : 2.46s CPU ( 435 calls, 0.006 s avg)
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|
cft3 : 3.03s CPU ( 204 calls, 0.015 s avg)
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|
cft3s : 30.02s CPU ( 12704 calls, 0.002 s avg)
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|
interpolate : 1.33s CPU ( 62 calls, 0.021 s avg)
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|
davcio : 0.01s CPU ( 752 calls, 0.000 s avg)
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