mirror of https://gitlab.com/QEF/q-e.git
660 lines
26 KiB
Plaintext
660 lines
26 KiB
Plaintext
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Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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bravais-lattice index = 0
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lattice parameter (a_0) = 8.1900 a.u.
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unit-cell volume = 274.6766 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 28.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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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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MD5 check sum: d6da5a82553ad3154c403480a52a616c
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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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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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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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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O1 6.00 1.00000 O ( 1.00)
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Fe1 8.00 1.00000 Fe( 1.00)
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Fe2 8.00 1.00000 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O1 0.000
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Fe1 0.500
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Fe2 -0.500
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LDA+U calculation, Hubbard_lmax = 2
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atomic species L Hubbard U Hubbard alpha
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Fe1 2 0.316044 0.000000
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Fe2 2 0.316044 0.000000
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12 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
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3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
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4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
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number of k points= 8 gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50)
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G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 36, 36, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20)
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Atomic wavefunctions 0.24 Mb ( 780, 20)
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NL pseudopotentials 0.62 Mb ( 780, 52)
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Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
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Each G-vector array 0.13 Mb ( 17255)
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G-vector shells 0.00 Mb ( 342)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.95 Mb ( 780, 80)
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Each subspace H/S matrix 0.10 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20)
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Arrays for rho mixing 15.26 Mb ( 125000, 8)
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Check: negative/imaginary core charge= -0.000003 0.000000
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Initial potential from superposition of free atoms
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starting charge 27.99905, renormalised to 28.00000
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Parameters of the lda+U calculation:
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Number of iteration with fixed ns = 0
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Starting ns and Hubbard U :
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.0000000
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atom 3 spin 1
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 3 spin 2
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 Tr[ns(na)]= 6.0000000
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atom 4 spin 1
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 spin 2
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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nsum = 12.0000000
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exit write_ns
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 20 atomic wfcs
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total cpu time spent up to now is 2.64 secs
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per-process dynamical memory: 33.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.2
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.1226789
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atom 3 spin 1
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eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
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eigenvectors
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1 0.6573617 0.0419715 -0.4419273 -0.4591836 -0.3999558
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2 0.4591836 -0.4860615 0.2066823 0.6573617 -0.2793791
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3 -0.3896791 -0.6433189 0.2163382 -0.4529638 -0.4269807
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4 0.4529638 -0.1216145 0.6179378 -0.3896791 0.4963233
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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 0.1186775 -0.0574749 0.0660312 -0.9890293 0.0085563
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2 -0.9890293 -0.0430631 -0.0282431 -0.1186775 -0.0713062
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.0849144 0.2088923 0.5762922 0.0229397 0.7851845
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5 -0.0229397 0.7860489 -0.5739305 -0.0849144 0.2121184
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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 -0.5695748 0.0304932 -0.0715579 0.8172196 -0.0410647
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2 0.8172196 0.0650227 -0.0061035 0.5695748 0.0589192
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 0.0688015 0.1207389 -0.7569312 -0.0548000 -0.6361923
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5 0.0548000 -0.8043202 0.2975971 0.0688015 -0.5067231
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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 0.6629963 0.0359506 -0.4393346 -0.4510099 -0.4033840
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2 0.4510099 -0.4865438 0.2121378 0.6629963 -0.2744060
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3 -0.4055872 -0.6385719 0.1941603 -0.4387767 -0.4444116
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4 0.4387767 -0.1444827 0.6252608 -0.4055872 0.4807782
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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 0.5983492 0.0992450 -0.4632961 -0.5338091 -0.3640511
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2 0.5338091 -0.4776691 0.1528859 0.5983492 -0.3247832
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3 -0.3780899 -0.6461909 0.2319087 -0.4626814 -0.4142821
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4 0.4626814 -0.1052933 0.6122644 -0.3780899 0.5069710
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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 0.0377134 -0.0607919 0.0635109 -0.9954100 0.0027190
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2 -0.9954100 -0.0382379 -0.0335284 -0.0377134 -0.0717663
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3 0.0857432 -0.2393406 -0.5535077 -0.0196160 -0.7928484
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4 0.0196160 -0.7773191 0.5959346 0.0857432 -0.1813845
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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 0.5973528 -0.0282381 0.0713056 -0.7971404 0.0430675
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2 -0.7971404 -0.0660333 0.0085617 -0.5973528 -0.0574716
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3 0.0808897 -0.0973285 -0.6506405 -0.0345477 -0.7479689
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4 0.0345477 -0.8074875 0.4880327 0.0808897 -0.3194548
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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 -0.5162372 -0.1662536 0.4803456 0.6135740 0.3140920
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2 -0.6135740 0.4586688 -0.0853546 -0.5162372 0.3733142
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3 -0.4110381 -0.6367167 0.1863324 -0.4336746 -0.4503843
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4 0.4336746 -0.1524505 0.6276381 -0.4110381 0.4751876
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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 4.14 secs
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total energy = -173.97410127 Ry
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Harris-Foulkes estimate = -174.94035763 Ry
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estimated scf accuracy < 2.60464524 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.54 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.30E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 5.59 secs
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total energy = -174.45336982 Ry
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Harris-Foulkes estimate = -174.46234756 Ry
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estimated scf accuracy < 0.25991444 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.21 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.28E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 6.95 secs
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total energy = -174.51122921 Ry
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Harris-Foulkes estimate = -174.47289444 Ry
|
|
estimated scf accuracy < 0.10737176 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 = 3.83E-04, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 8.32 secs
|
|
|
|
total energy = -174.53386789 Ry
|
|
Harris-Foulkes estimate = -174.52520132 Ry
|
|
estimated scf accuracy < 0.01388344 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.96E-05, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 9.75 secs
|
|
|
|
total energy = -174.53663640 Ry
|
|
Harris-Foulkes estimate = -174.53571104 Ry
|
|
estimated scf accuracy < 0.00220323 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.87E-06, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 11.16 secs
|
|
|
|
total energy = -174.53723792 Ry
|
|
Harris-Foulkes estimate = -174.53688482 Ry
|
|
estimated scf accuracy < 0.00057462 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-06, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.59 secs
|
|
|
|
total energy = -174.53737226 Ry
|
|
Harris-Foulkes estimate = -174.53737575 Ry
|
|
estimated scf accuracy < 0.00004425 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 14.24 secs
|
|
|
|
total energy = -174.53740980 Ry
|
|
Harris-Foulkes estimate = -174.53739184 Ry
|
|
estimated scf accuracy < 0.00002335 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.34E-08, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 15.61 secs
|
|
|
|
total energy = -174.53741463 Ry
|
|
Harris-Foulkes estimate = -174.53741301 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.01E-09, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 17.21 secs
|
|
|
|
End of self-consistent calculation
|
|
enter write_ns
|
|
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
|
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
|
atom 3 Tr[ns(na)]= 6.7659840
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
|
eigenvectors
|
|
1 -0.6800176 -0.0615773 0.2367646 0.6686077 0.1751872
|
|
2 -0.6686077 0.2378405 -0.0655927 -0.6800176 0.1722478
|
|
3 0.2714596 0.6421425 0.0603339 0.1298055 0.7024764
|
|
4 -0.1298055 0.4404087 -0.7763161 0.2714596 -0.3359073
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|
eigenvectors
|
|
1 0.0637891 0.2218776 -0.7883503 -0.0656789 -0.5664727
|
|
2 0.0656789 -0.7822075 0.1989521 0.0637891 -0.5832553
|
|
3 -0.4581317 0.0402862 -0.0746789 0.8841564 -0.0343927
|
|
4 0.8841564 0.0629725 0.0034026 0.4581317 0.0663751
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 Tr[ns(na)]= 6.7659840
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|
eigenvectors
|
|
1 0.0777680 0.0263132 -0.7169245 -0.0483208 -0.6906114
|
|
2 0.0483208 -0.8126412 0.3835327 0.0777680 -0.4291085
|
|
3 -0.2981610 0.0505790 -0.0729624 0.9501143 -0.0223834
|
|
4 0.9501143 0.0550480 0.0162787 0.2981610 0.0713266
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
|
eigenvectors
|
|
1 0.7858761 0.0193018 -0.2217605 -0.5402397 -0.2024587
|
|
2 0.5402397 -0.2449230 0.1057456 0.7858761 -0.1391774
|
|
3 0.2412360 0.7151837 -0.0909192 0.1798471 0.6242645
|
|
4 -0.1798471 0.3079271 -0.7733308 0.2412360 -0.4654037
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
nsum = 13.5319680
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
|
|
12.5866 13.4549 13.4549 20.0155
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
|
|
13.3329 13.6656 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
|
|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
|
|
13.1778 13.1778 14.1101 14.3870
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7191 -7.4686 1.4530 3.6647 3.6647 5.4897 5.4897 6.8742
|
|
7.8272 7.8796 7.8796 8.4597 8.4597 9.8921 11.5962 12.5866
|
|
12.5866 13.4549 13.4549 20.0155
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0115 -7.3315 2.4598 3.6249 4.1636 4.2251 5.5876 5.6550
|
|
6.2721 6.5390 7.3470 8.7896 9.2130 9.4785 12.5148 12.7492
|
|
13.3329 13.6656 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8314 -7.4842 1.8597 4.1301 4.1644 4.2152 5.6548 5.6835
|
|
6.6615 6.6845 7.2432 8.6735 8.8898 9.7818 12.5727 12.8525
|
|
13.7795 13.8683 15.3275 16.7002
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2031 -8.1501 3.4508 3.7653 3.7653 4.2973 5.5356 5.5356
|
|
6.9739 6.9739 7.8700 9.4387 9.4387 9.5136 12.5354 12.5354
|
|
13.1778 13.1778 14.1101 14.3870
|
|
|
|
the Fermi energy is 10.6805 ev
|
|
|
|
! total energy = -174.53741681 Ry
|
|
Harris-Foulkes estimate = -174.53741512 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.53991839 Ry
|
|
hartree contribution = 28.09152366 Ry
|
|
xc contribution = -65.85571880 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.19615530 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 2.51s CPU 2.54s WALL ( 1 calls)
|
|
electrons : 14.39s CPU 14.58s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.35s CPU 0.35s WALL ( 1 calls)
|
|
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.08s CPU 8.13s WALL ( 10 calls)
|
|
sum_band : 3.96s CPU 4.01s WALL ( 10 calls)
|
|
v_of_rho : 0.47s CPU 0.47s WALL ( 11 calls)
|
|
newd : 1.46s CPU 1.50s WALL ( 11 calls)
|
|
mix_rho : 0.21s CPU 0.21s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.14s WALL ( 176 calls)
|
|
cegterg : 7.77s CPU 7.79s WALL ( 80 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.12s CPU 7.14s WALL ( 274 calls)
|
|
s_psi : 0.15s CPU 0.15s WALL ( 282 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 186 calls)
|
|
cdiaghg : 0.26s CPU 0.26s WALL ( 266 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.16s CPU 0.17s WALL ( 274 calls)
|
|
|
|
General routines
|
|
calbec : 0.32s CPU 0.32s WALL ( 636 calls)
|
|
fft : 0.76s CPU 0.76s WALL ( 177 calls)
|
|
ffts : 0.06s CPU 0.06s WALL ( 42 calls)
|
|
fftw : 6.83s CPU 6.84s WALL ( 9080 calls)
|
|
interpolate : 0.29s CPU 0.29s WALL ( 42 calls)
|
|
davcio : 0.00s CPU 0.06s WALL ( 512 calls)
|
|
|
|
|
|
PWSCF : 17.09s CPU 17.35s WALL
|
|
|
|
|
|
This run was terminated on: 7:39: 6 30Aug2010
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|