mirror of https://gitlab.com/QEF/q-e.git
1150 lines
45 KiB
Plaintext
1150 lines
45 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 1Nov2007 at 15:32:17
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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 9.31 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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Modify starting ns matrices according to input values
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.8658921
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atom 3 spin 1
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eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
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eigenvectors
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1 0.1986880 0.3488887 -0.4697756 -0.7768507 -0.1208869
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2 0.7768507 -0.3410191 -0.1316369 0.1986880 -0.4726560
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3 0.4379896 -0.1457204 0.6256361 -0.4064371 0.4799157
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4 -0.4064371 -0.6382906 0.1929477 -0.4379896 -0.4453429
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.999 0.001 0.001 0.000 0.002
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0.001 1.001 0.001 0.002 -0.001
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0.001 0.001 1.001 -0.002 -0.001
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0.000 0.002 -0.002 0.999 0.000
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0.002 -0.001 -0.001 0.000 1.001
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atom 3 spin 2
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eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
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eigenvectors
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1 0.9850686 0.0447510 0.0262697 0.1479972 0.0710207
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2 -0.1479972 0.0561706 -0.0668408 0.9850686 -0.0106702
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3 0.0478788 0.3695081 -0.8122327 -0.0737855 -0.4427246
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4 0.0737855 -0.7245500 0.0422716 0.0478788 -0.6822784
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.156 -0.004 -0.004 -0.000 -0.009
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-0.004 0.517 0.241 -0.008 -0.241
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-0.004 0.241 0.517 0.008 -0.241
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-0.000 -0.008 0.008 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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atom 4 Tr[ns(na)]= 6.8658921
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atom 4 spin 1
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eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
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eigenvectors
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1 0.7703556 0.0672010 -0.0116605 0.6315185 0.0555405
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2 -0.6315185 0.0253341 -0.0708648 0.7703556 -0.0455307
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3 0.0206306 0.5893341 -0.7801005 -0.0855048 -0.1907664
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4 -0.0855048 0.5605302 0.2301132 -0.0206306 0.7906435
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5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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occupations
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.517 0.241 -0.008 -0.241
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-0.004 0.241 0.517 0.008 -0.241
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0.000 -0.008 0.008 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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atom 4 spin 2
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eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
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eigenvectors
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1 0.7633208 -0.1028067 -0.3616173 -0.2455918 -0.4644241
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2 0.2455918 -0.4769152 0.3274909 0.7633208 -0.1494244
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3 0.4466400 -0.1319420 0.6213362 -0.3969114 0.4893942
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4 -0.3969114 -0.6412805 0.2063751 -0.4466400 -0.4349053
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5 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503
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occupations
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0.999 0.001 0.001 0.000 0.002
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0.001 1.001 0.001 0.002 -0.001
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0.001 0.001 1.001 -0.002 -0.001
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0.000 0.002 -0.002 0.999 0.000
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0.002 -0.001 -0.001 0.000 1.001
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nsum = 13.7317842
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exit write_ns
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total cpu time spent up to now is 14.25 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 < 2.60468335 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.54 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.30E-03, avg # of iterations = 2.0
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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)]= 6.9051933
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atom 3 spin 1
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eigenvalues: 0.9930292 0.9930292 1.0011929 1.0011929 1.0028908
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eigenvectors
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1 0.5855274 -0.2319417 0.0889041 0.7582856 -0.1430376
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2 0.7582856 0.0312540 -0.2164944 -0.5855274 -0.1852404
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3 0.0689748 -0.5634135 0.7516467 -0.2782142 0.1882333
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4 0.2782142 0.5426400 0.2166104 0.0689748 0.7592504
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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: 0.2013850 0.2013850 0.3309786 0.3309786 0.8491310
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eigenvectors
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1 -0.0144620 0.6446311 -0.7489443 0.1115476 -0.1043132
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2 0.1115476 0.4926284 0.3119527 0.0144620 0.8045811
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3 0.9830402 -0.0338358 -0.0570237 -0.1448444 -0.0908595
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|
4 0.1448444 -0.0853804 0.0719929 0.9830402 -0.0133875
|
|
5 0.0000000 -0.5773503 -0.5773503 -0.0000000 0.5773503
|
|
occupations
|
|
0.329 -0.006 -0.006 -0.000 -0.012
|
|
-0.006 0.418 0.215 -0.010 -0.215
|
|
-0.006 0.215 0.418 0.010 -0.215
|
|
-0.000 -0.010 0.010 0.329 0.000
|
|
-0.012 -0.215 -0.215 0.000 0.418
|
|
atom 4 Tr[ns(na)]= 6.9051933
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2013850 0.2013850 0.3309786 0.3309786 0.8491310
|
|
eigenvectors
|
|
1 -0.0345952 0.5437955 -0.7933274 0.1070289 -0.2495319
|
|
2 -0.1070289 -0.6020951 -0.1698931 -0.0345952 -0.7719882
|
|
3 0.9261011 -0.0716237 -0.0139731 0.3601177 -0.0855968
|
|
4 -0.3601177 -0.0574867 0.0907713 0.9261011 0.0332846
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.329 -0.006 -0.006 -0.000 -0.012
|
|
-0.006 0.418 0.215 -0.010 -0.215
|
|
-0.006 0.215 0.418 0.010 -0.215
|
|
-0.000 -0.010 0.010 0.329 0.000
|
|
-0.012 -0.215 -0.215 0.000 0.418
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9930292 0.9930292 1.0011929 1.0011929 1.0028908
|
|
eigenvectors
|
|
1 0.9521947 -0.1386591 -0.0939511 0.1056626 -0.2326102
|
|
2 0.1056626 0.1885403 -0.2143524 -0.9521947 -0.0258122
|
|
3 0.0495124 -0.5996930 0.7348130 -0.2823282 0.1351200
|
|
4 -0.2823282 -0.5022561 -0.2682213 -0.0495124 -0.7704774
|
|
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 = 13.8103866
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 19.04 secs
|
|
|
|
total energy = -174.49042438 Ry
|
|
Harris-Foulkes estimate = -176.15757872 Ry
|
|
estimated scf accuracy < 0.25995413 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.21 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.28E-04, 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)]= 6.7955612
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9938551 0.9938551 1.0015916 1.0015916 1.0031868
|
|
eigenvectors
|
|
1 0.6258652 0.0806066 -0.2439002 -0.7180830 -0.1632936
|
|
2 -0.7180830 0.2350934 -0.0477394 -0.6258652 0.1873540
|
|
3 0.1229795 -0.4590144 0.7732485 -0.2784341 0.3142340
|
|
4 0.2784341 0.6278583 0.0835890 0.1229795 0.7114473
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.002 0.001 0.002 -0.001
|
|
0.001 0.001 1.002 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.995 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1687677 0.1687677 0.2876141 0.2876141 0.8887177
|
|
eigenvectors
|
|
1 -0.0037370 -0.7334157 0.6752585 -0.0522601 -0.0581572
|
|
2 0.0522601 0.3562836 0.4570148 -0.0037370 0.8132984
|
|
3 -0.9615534 0.0305963 0.0105946 -0.2695738 0.0411910
|
|
4 -0.2695738 -0.0298984 0.0414464 0.9615534 0.0115480
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.287 -0.003 -0.003 -0.000 -0.005
|
|
-0.003 0.409 0.240 -0.004 -0.240
|
|
-0.003 0.240 0.409 0.004 -0.240
|
|
-0.000 -0.004 0.004 0.287 0.000
|
|
-0.005 -0.240 -0.240 0.000 0.409
|
|
atom 4 Tr[ns(na)]= 6.7955612
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1687677 0.1687677 0.2876141 0.2876141 0.8887177
|
|
eigenvectors
|
|
1 0.0000000 0.7061356 -0.7061356 0.0523935 -0.0000000
|
|
2 -0.0523935 -0.4076876 -0.4076876 0.0000000 -0.8153751
|
|
3 0.9843247 -0.0273308 -0.0148357 0.1684038 -0.0421665
|
|
4 -0.1684038 -0.0329102 0.0401243 0.9843247 0.0072141
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.287 -0.003 -0.003 -0.000 -0.005
|
|
-0.003 0.409 0.240 -0.004 -0.240
|
|
-0.003 0.240 0.409 0.004 -0.240
|
|
-0.000 -0.004 0.004 0.287 0.000
|
|
-0.005 -0.240 -0.240 0.000 0.409
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9938551 0.9938551 1.0015916 1.0015916 1.0031868
|
|
eigenvectors
|
|
1 -0.7953233 0.2222037 -0.0146970 -0.5242245 0.2075067
|
|
2 0.5242245 0.1113187 -0.2480934 -0.7953233 -0.1367747
|
|
3 0.0955545 -0.5174248 0.7615831 -0.2889963 0.2441583
|
|
4 0.2889963 0.5806650 0.1577705 0.0955545 0.7384356
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.002 0.001 0.002 -0.001
|
|
0.001 0.001 1.002 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.995 0.000
|
|
0.002 -0.001 -0.001 0.000 1.002
|
|
nsum = 13.5911225
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 23.56 secs
|
|
|
|
total energy = -174.51243846 Ry
|
|
Harris-Foulkes estimate = -176.20656917 Ry
|
|
estimated scf accuracy < 0.10739587 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.36 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.84E-04, 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)]= 6.7735453
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9939845 0.9939845 1.0011913 1.0011913 1.0023903
|
|
eigenvectors
|
|
1 -0.5618325 -0.1019717 0.2514022 0.7670811 0.1494306
|
|
2 -0.7670811 0.2314209 -0.0274004 -0.5618325 0.2040205
|
|
3 0.1024640 -0.5060630 0.7628940 -0.2922874 0.2568310
|
|
4 0.2922874 0.5887385 0.1438942 0.1024640 0.7326327
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.995 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1214784 0.1214784 0.2867015 0.2867015 0.9644436
|
|
eigenvectors
|
|
1 -0.0117767 -0.6013365 0.7774381 0.0532346 0.1761016
|
|
2 -0.0532346 0.5505264 0.2455095 -0.0117767 0.7960359
|
|
3 -0.9971918 -0.0242112 -0.0202467 -0.0513409 -0.0444579
|
|
4 0.0513409 -0.0373572 0.0396461 -0.9971918 0.0022889
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.286 0.004 0.004 -0.000 0.007
|
|
0.004 0.403 0.281 0.006 -0.281
|
|
0.004 0.281 0.403 -0.006 -0.281
|
|
-0.000 0.006 -0.006 0.286 0.000
|
|
0.007 -0.281 -0.281 0.000 0.403
|
|
atom 4 Tr[ns(na)]= 6.7735453
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1214784 0.1214784 0.2867015 0.2867015 0.9644436
|
|
eigenvectors
|
|
1 0.0046752 0.6684998 -0.7384092 -0.0543209 -0.0699094
|
|
2 -0.0543209 0.4666829 0.3455963 -0.0046752 0.8122793
|
|
3 -0.9868325 -0.0278775 -0.0161185 -0.1522793 -0.0439961
|
|
4 0.1522793 -0.0347072 0.0414962 -0.9868325 0.0067891
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.286 0.004 0.004 -0.000 0.007
|
|
0.004 0.403 0.281 0.006 -0.281
|
|
0.004 0.281 0.403 -0.006 -0.281
|
|
-0.000 0.006 -0.006 0.286 0.000
|
|
0.007 -0.281 -0.281 0.000 0.403
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9939845 0.9939845 1.0011913 1.0011913 1.0023903
|
|
eigenvectors
|
|
1 -0.8288450 0.2175433 0.0029045 -0.4659240 0.2204478
|
|
2 0.4659240 0.1289525 -0.2528743 -0.8288450 -0.1239218
|
|
3 -0.1190093 0.4715711 -0.7698737 0.2859503 -0.2983026
|
|
4 0.2859503 0.6167119 0.1000366 0.1190093 0.7167485
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
-0.000 0.002 -0.002 0.995 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
nsum = 13.5470905
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 28.14 secs
|
|
|
|
total energy = -174.53441059 Ry
|
|
Harris-Foulkes estimate = -176.38774757 Ry
|
|
estimated scf accuracy < 0.01390332 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.97E-05, avg # of iterations = 2.5
|
|
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)]= 6.7732288
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940470 0.9940470 1.0011945 1.0011945 1.0017760
|
|
eigenvectors
|
|
1 -0.4787567 0.2508537 -0.1246511 -0.8224351 0.1262026
|
|
2 -0.8224351 -0.0008957 0.2176935 0.4787567 0.2167978
|
|
3 0.1197941 -0.4681658 0.7711297 -0.2829168 0.3029640
|
|
4 0.2829168 0.6201283 0.0953793 0.1197941 0.7155076
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1105866 0.1105866 0.2912246 0.2912246 0.9773474
|
|
eigenvectors
|
|
1 0.0170477 0.5986685 -0.7770051 -0.0759240 -0.1783366
|
|
2 -0.0759240 0.5515668 0.2426788 -0.0170477 0.7942456
|
|
3 -0.9786601 -0.0416804 -0.0206880 -0.1901822 -0.0623684
|
|
4 0.1901822 -0.0479526 0.0600726 -0.9786601 0.0121200
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.290 0.006 0.006 -0.000 0.011
|
|
0.006 0.400 0.289 0.010 -0.289
|
|
0.006 0.289 0.400 -0.010 -0.289
|
|
-0.000 0.010 -0.010 0.290 0.000
|
|
0.011 -0.289 -0.289 0.000 0.400
|
|
atom 4 Tr[ns(na)]= 6.7732288
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1105866 0.1105866 0.2912246 0.2912246 0.9773474
|
|
eigenvectors
|
|
1 -0.0357114 -0.4395497 0.8131293 0.0691358 0.3735796
|
|
2 -0.0691358 0.6851467 0.0380879 -0.0357114 0.7232346
|
|
3 -0.9245509 -0.0500477 -0.0088725 -0.3730289 -0.0589201
|
|
4 0.3730289 -0.0391401 0.0629126 -0.9245509 0.0237725
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.290 0.006 0.006 -0.000 0.011
|
|
0.006 0.400 0.289 0.010 -0.289
|
|
0.006 0.289 0.400 -0.010 -0.289
|
|
-0.000 0.010 -0.010 0.290 0.000
|
|
0.011 -0.289 -0.289 0.000 0.400
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940470 0.9940470 1.0011945 1.0011945 1.0017760
|
|
eigenvectors
|
|
1 -0.5874590 0.2483401 -0.0934831 -0.7486650 0.1548570
|
|
2 -0.7486650 -0.0354343 0.2327859 0.5874590 0.1973517
|
|
3 0.0920829 -0.5255317 0.7584129 -0.2931097 0.2328813
|
|
4 -0.2931097 -0.5723240 -0.1689618 -0.0920829 -0.7412858
|
|
5 -0.0000000 0.5773503 0.5773503 -0.0000000 -0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5464575
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 32.83 secs
|
|
|
|
total energy = -174.53684722 Ry
|
|
Harris-Foulkes estimate = -176.45893953 Ry
|
|
estimated scf accuracy < 0.00221403 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.91E-06, 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)]= 6.7712167
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940277 0.9940277 1.0011927 1.0011927 1.0020038
|
|
eigenvectors
|
|
1 0.8992454 -0.0457668 -0.1876308 -0.3155684 -0.2333975
|
|
2 -0.3155684 0.2430808 -0.1611756 -0.8992454 0.0819052
|
|
3 0.0846579 -0.5383067 0.7557561 -0.2908734 0.2174494
|
|
4 0.2908734 0.5618805 0.1852471 0.0846579 0.7471275
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1061507 0.1061507 0.2926393 0.2926393 0.9811923
|
|
eigenvectors
|
|
1 -0.0372421 -0.4484073 0.8121908 0.0745088 0.3637835
|
|
2 -0.0745088 0.6789491 0.0488576 -0.0372421 0.7278067
|
|
3 -0.9537337 -0.0496207 -0.0154713 -0.2888833 -0.0650920
|
|
4 0.2888833 -0.0465132 0.0662294 -0.9537337 0.0197162
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.006 0.006 -0.000 0.013
|
|
0.006 0.399 0.291 0.011 -0.291
|
|
0.006 0.291 0.399 -0.011 -0.291
|
|
-0.000 0.011 -0.011 0.291 0.000
|
|
0.013 -0.291 -0.291 0.000 0.399
|
|
atom 4 Tr[ns(na)]= 6.7712167
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1061507 0.1061507 0.2926393 0.2926393 0.9811923
|
|
eigenvectors
|
|
1 0.0273076 0.5323364 -0.7990793 -0.0786945 -0.2667429
|
|
2 -0.0786945 0.6153527 0.1533405 -0.0273076 0.7686932
|
|
3 -0.8991362 -0.0560788 -0.0052869 -0.4296690 -0.0613657
|
|
4 0.4296690 -0.0384819 0.0678066 -0.8991362 0.0293247
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.006 0.006 -0.000 0.013
|
|
0.006 0.399 0.291 0.011 -0.291
|
|
0.006 0.291 0.399 -0.011 -0.291
|
|
-0.000 0.011 -0.011 0.291 0.000
|
|
0.013 -0.291 -0.291 0.000 0.399
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940277 0.9940277 1.0011927 1.0011927 1.0020038
|
|
eigenvectors
|
|
1 -0.8273397 0.0010472 0.2136873 0.4730060 0.2147345
|
|
2 -0.4730060 0.2473495 -0.1245816 -0.8273397 0.1227678
|
|
3 0.1065932 -0.4938906 0.7676822 -0.2835705 0.2737915
|
|
4 -0.2835705 -0.6012951 -0.1270743 -0.1065932 -0.7283694
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5424334
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 37.49 secs
|
|
|
|
total energy = -174.53727184 Ry
|
|
Harris-Foulkes estimate = -176.46502390 Ry
|
|
estimated scf accuracy < 0.00058023 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.07E-06, avg # of iterations = 2.5
|
|
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)]= 6.7654173
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940473 0.9940473 1.0012276 1.0012276 1.0019705
|
|
eigenvectors
|
|
1 -0.5619020 0.2445635 -0.0996265 -0.7704042 0.1449371
|
|
2 -0.7704042 -0.0261601 0.2248783 0.5619020 0.1987182
|
|
3 0.0920152 -0.5231249 0.7609456 -0.2868392 0.2378206
|
|
4 -0.2868392 -0.5766379 -0.1647205 -0.0920152 -0.7413584
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1021767 0.1021767 0.2922065 0.2922065 0.9841307
|
|
eigenvectors
|
|
1 -0.0000000 -0.7042409 0.7042409 0.0899424 -0.0000000
|
|
2 0.0899424 -0.4065936 -0.4065936 -0.0000000 -0.8131873
|
|
3 -0.8502364 -0.0644672 0.0017737 -0.5186603 -0.0626934
|
|
4 0.5186603 -0.0351720 0.0734162 -0.8502364 0.0382442
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7654173
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1021767 0.1021767 0.2922065 0.2922065 0.9841307
|
|
eigenvectors
|
|
1 0.0426780 0.4269802 -0.8128407 -0.0791721 -0.3858605
|
|
2 -0.0791721 0.6920705 0.0237405 -0.0426780 0.7158109
|
|
3 0.8447869 0.0648301 -0.0025385 0.5274898 0.0622916
|
|
4 -0.5274898 0.0344985 -0.0733937 0.8447869 -0.0388952
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940473 0.9940473 1.0012276 1.0012276 1.0019705
|
|
eigenvectors
|
|
1 -0.5502912 0.2449282 -0.1029860 -0.7787401 0.1419422
|
|
2 -0.7787401 -0.0224914 0.2233597 0.5502912 0.2008683
|
|
3 0.0864008 -0.5342768 0.7575866 -0.2885800 0.2233098
|
|
4 -0.2885800 -0.5663208 -0.1795369 -0.0864008 -0.7458577
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5308346
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 42.19 secs
|
|
|
|
total energy = -174.53739115 Ry
|
|
Harris-Foulkes estimate = -176.48380025 Ry
|
|
estimated scf accuracy < 0.00004715 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-07, avg # of iterations = 3.3
|
|
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)]= 6.7667031
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940249 0.9940249 1.0012077 1.0012077 1.0019741
|
|
eigenvectors
|
|
1 0.4819907 -0.2461787 0.1217288 0.8226636 -0.1244498
|
|
2 0.8226636 0.0015710 -0.2139825 -0.4819907 -0.2124115
|
|
3 0.0912289 -0.5248221 0.7603734 -0.2873794 0.2355513
|
|
4 0.2873794 0.5749974 0.1670106 0.0912289 0.7420080
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1029032 0.1029032 0.2924534 0.2924534 0.9835509
|
|
eigenvectors
|
|
1 0.0429646 0.4230496 -0.8129876 -0.0786296 -0.3899380
|
|
2 -0.0786296 0.6945094 0.0191170 -0.0429646 0.7136264
|
|
3 -0.0149220 -0.0638994 0.0628033 -0.9958658 -0.0010961
|
|
4 -0.9958658 -0.0356266 -0.0375252 0.0149220 -0.0731518
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7667031
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1029032 0.1029032 0.2924534 0.2924534 0.9835509
|
|
eigenvectors
|
|
1 0.0209242 0.5898387 -0.7797425 -0.0871250 -0.1899038
|
|
2 0.0871250 -0.5598255 -0.2309025 0.0209242 -0.7907280
|
|
3 -0.9892632 -0.0436780 -0.0289888 -0.1154546 -0.0726668
|
|
4 0.1154546 -0.0586909 0.0671717 -0.9892632 0.0084808
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940249 0.9940249 1.0012077 1.0012077 1.0019741
|
|
eigenvectors
|
|
1 0.2363531 -0.2370601 0.1760338 0.9237032 -0.0610263
|
|
2 0.9237032 -0.0663996 -0.1721003 -0.2363531 -0.2384999
|
|
3 0.0819893 -0.5429470 0.7546418 -0.2901506 0.2116948
|
|
4 0.2901506 0.5579147 0.1912486 0.0819893 0.7491633
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5334063
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 47.64 secs
|
|
|
|
total energy = -174.53740994 Ry
|
|
Harris-Foulkes estimate = -176.47685935 Ry
|
|
estimated scf accuracy < 0.00002477 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.85E-08, 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)]= 6.7662252
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940226 0.9940226 1.0012122 1.0012122 1.0019709
|
|
eigenvectors
|
|
1 -0.7859188 0.2218547 -0.0192744 -0.5400943 0.2025802
|
|
2 0.5400943 0.1058316 -0.2450476 -0.7859188 -0.1392160
|
|
3 0.0763271 -0.5535661 0.7509756 -0.2912111 0.1974094
|
|
4 0.2912111 0.5475503 0.2056272 0.0763271 0.7531775
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1022749 0.1022749 0.2926141 0.2926141 0.9840068
|
|
eigenvectors
|
|
1 0.0733239 0.0896302 -0.7446958 -0.0539183 -0.6550656
|
|
2 0.0539183 -0.8081527 0.3264543 0.0733239 -0.4816983
|
|
3 -0.2086331 -0.0707129 0.0551442 -0.9737498 -0.0155687
|
|
4 -0.9737498 -0.0228489 -0.0498147 0.2086331 -0.0726636
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7662252
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1022749 0.1022749 0.2926141 0.2926141 0.9840068
|
|
eigenvectors
|
|
1 0.0318163 0.5176234 -0.8018658 -0.0852719 -0.2842424
|
|
2 0.0852719 -0.6270649 -0.1347426 0.0318163 -0.7618074
|
|
3 -0.8471752 -0.0654378 0.0022194 -0.5234603 -0.0632183
|
|
4 0.5234603 -0.0352177 0.0742796 -0.8471752 0.0390619
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940226 0.9940226 1.0012122 1.0012122 1.0019709
|
|
eigenvectors
|
|
1 -0.7104773 0.2335575 -0.0504232 -0.6360756 0.1831343
|
|
2 -0.6360756 -0.0766208 0.2405771 0.7104773 0.1639563
|
|
3 -0.0859372 0.5351137 -0.7573784 0.2885213 -0.2222646
|
|
4 0.2885213 0.5655972 0.1806235 0.0859372 0.7462207
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5324504
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 52.16 secs
|
|
|
|
total energy = -174.53741466 Ry
|
|
Harris-Foulkes estimate = -176.47949967 Ry
|
|
estimated scf accuracy < 0.00000183 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.54E-09, avg # of iterations = 3.0
|
|
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)]= 6.7659842
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940241 0.9940241 1.0012170 1.0012170 1.0019610
|
|
eigenvectors
|
|
1 0.6185525 0.0822675 -0.2416270 -0.7258415 -0.1593594
|
|
2 -0.7258415 0.2315096 -0.0445090 -0.6185525 0.1870006
|
|
3 0.0900250 -0.5269712 0.7599255 -0.2871280 0.2329543
|
|
4 0.2871280 0.5732394 0.1697507 0.0900250 0.7429901
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1021991 0.1021991 0.2925641 0.2925641 0.9840143
|
|
eigenvectors
|
|
1 -0.0324538 -0.5143150 0.8025186 0.0856123 0.2882036
|
|
2 -0.0856123 0.6297288 0.1305454 -0.0324538 0.7602742
|
|
3 -0.9903699 -0.0439259 -0.0304226 -0.1038494 -0.0743484
|
|
4 0.1038494 -0.0604896 0.0682857 -0.9903699 0.0077961
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7659842
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1021991 0.1021991 0.2925641 0.2925641 0.9840143
|
|
eigenvectors
|
|
1 0.0530992 0.3378506 -0.8093950 -0.0745867 -0.4715443
|
|
2 -0.0745867 0.7395506 -0.0771881 -0.0530992 0.6623626
|
|
3 0.5045860 0.0747538 -0.0368738 0.8584930 0.0378800
|
|
4 0.8584930 -0.0005809 0.0650292 -0.5045860 0.0644483
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 -0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
-0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940241 0.9940241 1.0012170 1.0012170 1.0019610
|
|
eigenvectors
|
|
1 0.9448425 -0.0928560 -0.1505664 -0.1293278 -0.2434225
|
|
2 -0.1293278 0.2274696 -0.1941505 -0.9448425 0.0333191
|
|
3 0.0622899 -0.5791353 0.7403206 -0.2943925 0.1611853
|
|
4 0.2943925 0.5204847 0.2413036 0.0622899 0.7617882
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 -0.000 0.002
|
|
0.001 1.001 0.000 0.001 -0.000
|
|
0.001 0.000 1.001 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.995 0.000
|
|
0.002 -0.000 -0.000 0.000 1.001
|
|
nsum = 13.5319684
|
|
exit write_ns
|
|
|
|
total cpu time spent up to now is 57.04 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
|
|
12.5866 13.4549 13.4549 20.0155
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
|
|
13.3329 13.6656 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
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|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
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13.1778 13.1778 14.1101 14.3870
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|
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|
------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
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|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
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|
12.5866 13.4549 13.4549 20.0155
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|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
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|
13.3329 13.6656 17.3707 17.6640
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|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
|
|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
|
|
13.1778 13.1778 14.1101 14.3870
|
|
|
|
the Fermi energy is 10.6805 ev
|
|
|
|
! total energy = -174.53741680 Ry
|
|
Harris-Foulkes estimate = -176.47970598 Ry
|
|
estimated scf accuracy < 0.00000057 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1.20624365 Ry
|
|
hartree contribution = 28.09156418 Ry
|
|
xc contribution = -65.85573283 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 1.94229084 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 57.30s CPU time, 59.52s wall time
|
|
|
|
init_run : 8.56s CPU
|
|
electrons : 47.74s CPU
|
|
|
|
|
|
electrons : 47.74s CPU
|
|
c_bands : 25.08s CPU ( 10 calls, 2.508 s avg)
|
|
sum_band : 13.79s CPU ( 10 calls, 1.379 s avg)
|
|
v_of_rho : 2.86s CPU ( 11 calls, 0.260 s avg)
|
|
v_h : 0.20s CPU ( 11 calls, 0.018 s avg)
|
|
v_xc : 2.65s CPU ( 11 calls, 0.241 s avg)
|
|
newd : 5.02s CPU ( 11 calls, 0.456 s avg)
|
|
mix_rho : 0.05s CPU ( 10 calls, 0.005 s avg)
|
|
|
|
c_bands : 25.08s CPU ( 10 calls, 2.508 s avg)
|
|
init_us_2 : 0.33s CPU ( 176 calls, 0.002 s avg)
|
|
cegterg : 24.33s CPU ( 80 calls, 0.304 s avg)
|
|
|
|
sum_band : 13.79s CPU ( 10 calls, 1.379 s avg)
|
|
becsum : 0.02s CPU ( 80 calls, 0.000 s avg)
|
|
addusdens : 5.69s CPU ( 10 calls, 0.569 s avg)
|
|
|
|
wfcrot : 1.02s CPU ( 8 calls, 0.128 s avg)
|
|
cegterg : 24.33s CPU ( 80 calls, 0.304 s avg)
|
|
h_psi : 21.07s CPU ( 270 calls, 0.078 s avg)
|
|
g_psi : 0.09s CPU ( 182 calls, 0.000 s avg)
|
|
overlap : 0.97s CPU ( 182 calls, 0.005 s avg)
|
|
diagh : 0.00s CPU ( 52 calls, 0.000 s avg)
|
|
diaghg : 0.77s CPU ( 262 calls, 0.003 s avg)
|
|
update : 0.45s CPU ( 182 calls, 0.002 s avg)
|
|
last : 0.36s CPU ( 80 calls, 0.005 s avg)
|
|
|
|
h_psi : 21.07s CPU ( 270 calls, 0.078 s avg)
|
|
init : 0.02s CPU ( 270 calls, 0.000 s avg)
|
|
firstfft : 8.77s CPU ( 3688 calls, 0.002 s avg)
|
|
secondfft : 8.79s CPU ( 3688 calls, 0.002 s avg)
|
|
add_vuspsi : 0.98s CPU ( 270 calls, 0.004 s avg)
|
|
s_psi : 1.05s CPU ( 278 calls, 0.004 s avg)
|
|
|
|
General routines
|
|
ccalbec : 1.75s CPU ( 358 calls, 0.005 s avg)
|
|
cft3 : 2.08s CPU ( 139 calls, 0.015 s avg)
|
|
cft3s : 21.23s CPU ( 9018 calls, 0.002 s avg)
|
|
interpolate : 0.90s CPU ( 42 calls, 0.022 s avg)
|
|
davcio : 0.01s CPU ( 512 calls, 0.000 s avg)
|
|
|