mirror of https://gitlab.com/QEF/q-e.git
764 lines
29 KiB
Plaintext
764 lines
29 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:30:38
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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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celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 0.500000 0.500000 1.000000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 1.000000 0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -0.500000 -0.500000 1.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( 1.500000 -0.500000 -0.500000 )
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PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O1 6.00 1.00000 O ( 1.00)
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Fe1 8.00 1.00000 Fe( 1.00)
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Fe2 8.00 1.00000 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O1 0.000
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Fe1 0.500
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Fe2 -0.500
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LDA+U calculation, Hubbard_lmax = 2
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atomic species L Hubbard U Hubbard alpha
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Fe1 2 0.316044 0.000000
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Fe2 2 0.316044 0.000000
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6 Sym.Ops. (no 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) = ( 0.1000000 0.1000000 0.1000000 )
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4 Fe2 tau( 4) = ( 0.9000000 0.9000000 0.9000000 )
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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= -0.000006 0.000000
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Initial potential from superposition of free atoms
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starting charge 27.99905, renormalised to 28.00000
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Parameters of the lda+U calculation:
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Number of iteration with fixed ns = 0
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Starting ns and Hubbard U :
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enter write_ns
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U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
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alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
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atom 3 Tr[ns(na)]= 6.0000000
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atom 3 spin 1
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 3 spin 2
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 Tr[ns(na)]= 6.0000000
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atom 4 spin 1
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eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atom 4 spin 2
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eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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eigenvectors
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1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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occupations
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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nsum = 12.0000000
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exit write_ns
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 20 atomic wfcs
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total cpu time spent up to now is 2.54 secs
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per-process dynamical memory: 30.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.5
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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)]= 6.3949106
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atom 3 spin 1
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eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
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eigenvectors
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1 0.1561176 0.5587404 0.2235460 0.0386209 0.7822864
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2 -0.0386209 0.5807176 -0.7742422 0.1561176 -0.1935246
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.5776563 -0.0537810 0.1306346 0.8002805 0.0768536
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5 -0.8002805 0.1197934 -0.0133210 -0.5776563 0.1064724
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occupations
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0.975 -0.003 -0.003 0.000 -0.005
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-0.003 0.944 0.007 -0.004 -0.007
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-0.003 0.007 0.944 0.004 -0.007
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0.000 -0.004 0.004 0.975 0.000
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-0.005 -0.007 -0.007 0.000 0.944
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atom 3 spin 2
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eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
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eigenvectors
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1 -0.7212166 -0.0478823 0.2740347 0.5927174 0.2261524
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2 0.5927174 -0.2887832 0.1029243 0.7212166 -0.1858588
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 0.2269664 0.7522492 -0.2697076 0.2775228 0.4825416
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5 0.2775228 -0.1228798 0.7129068 -0.2269664 0.5900270
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occupations
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0.215 0.040 0.040 0.000 0.081
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0.040 0.394 -0.040 0.070 0.040
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0.040 -0.040 0.394 -0.070 0.040
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0.000 0.070 -0.070 0.215 0.000
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0.081 0.040 0.040 0.000 0.394
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atom 4 Tr[ns(na)]= 6.3949106
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atom 4 spin 1
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eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
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eigenvectors
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1 0.6643329 0.0739430 -0.2822584 -0.6558423 -0.2083154
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2 0.6558423 -0.2832329 0.0775799 0.6643329 -0.2056530
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3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
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4 -0.2669909 -0.7243584 0.1567226 -0.2392666 -0.5676357
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5 0.2392666 -0.2372408 0.7459331 -0.2669909 0.5086924
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occupations
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0.215 0.040 0.040 0.000 0.081
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0.040 0.394 -0.040 0.070 0.040
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0.040 -0.040 0.394 -0.070 0.040
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0.000 0.070 -0.070 0.215 0.000
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0.081 0.040 0.040 0.000 0.394
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atom 4 spin 2
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eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
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eigenvectors
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1 0.1587773 0.5087882 0.2868257 0.0255744 0.7956138
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2 -0.0255744 0.6249467 -0.7530968 0.1587773 -0.1281501
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3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
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4 -0.6407468 -0.0438737 0.1291211 0.7507192 0.0852474
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5 -0.7507192 0.1237657 -0.0238871 -0.6407468 0.0998786
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occupations
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0.975 -0.003 -0.003 0.000 -0.005
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-0.003 0.944 0.007 -0.004 -0.007
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-0.003 0.007 0.944 0.004 -0.007
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0.000 -0.004 0.004 0.975 0.000
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-0.005 -0.007 -0.007 0.000 0.944
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nsum = 12.7898212
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exit write_ns
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total cpu time spent up to now is 3.91 secs
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total energy = -173.00617730 Ry
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Harris-Foulkes estimate = -174.32384470 Ry
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estimated scf accuracy < 2.94572605 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.80 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 = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 5.18 secs
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total energy = -172.46436603 Ry
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Harris-Foulkes estimate = -174.58514605 Ry
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estimated scf accuracy < 14.55420212 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.93 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 = 1.00E-02, avg # of iterations = 1.8
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total cpu time spent up to now is 6.46 secs
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total energy = -173.86001251 Ry
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Harris-Foulkes estimate = -173.95907553 Ry
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estimated scf accuracy < 0.99382620 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.05 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.55E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 7.70 secs
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total energy = -173.77255150 Ry
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Harris-Foulkes estimate = -173.87912431 Ry
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estimated scf accuracy < 0.45302226 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 5.82 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 1.8
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total cpu time spent up to now is 8.96 secs
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total energy = -173.93946081 Ry
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Harris-Foulkes estimate = -174.10067855 Ry
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estimated scf accuracy < 5.71092426 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 3.75 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 10.20 secs
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total energy = -173.96486855 Ry
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Harris-Foulkes estimate = -173.96940675 Ry
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estimated scf accuracy < 2.16341175 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.19 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 11.43 secs
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total energy = -173.91995476 Ry
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Harris-Foulkes estimate = -173.96682123 Ry
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estimated scf accuracy < 1.90519977 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.20 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 12.67 secs
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total energy = -173.91711823 Ry
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Harris-Foulkes estimate = -173.93441900 Ry
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estimated scf accuracy < 0.57432529 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.36 Bohr mag/cell
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iteration # 9 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 13.91 secs
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total energy = -173.91795188 Ry
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Harris-Foulkes estimate = -173.92192270 Ry
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estimated scf accuracy < 0.16960869 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.47 Bohr mag/cell
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iteration # 10 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.06E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 15.16 secs
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total energy = -173.92046958 Ry
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Harris-Foulkes estimate = -173.91896318 Ry
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estimated scf accuracy < 0.07163831 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.49 Bohr mag/cell
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iteration # 11 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.56E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 16.40 secs
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total energy = -173.91682612 Ry
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Harris-Foulkes estimate = -173.92071382 Ry
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estimated scf accuracy < 0.08899755 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 4.42 Bohr mag/cell
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iteration # 12 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.56E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 17.64 secs
|
|
|
|
total energy = -173.91799828 Ry
|
|
Harris-Foulkes estimate = -173.91886874 Ry
|
|
estimated scf accuracy < 0.01047021 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.39 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-05, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 18.90 secs
|
|
|
|
total energy = -173.91866357 Ry
|
|
Harris-Foulkes estimate = -173.91882697 Ry
|
|
estimated scf accuracy < 0.00711596 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.46 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.54E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.14 secs
|
|
|
|
total energy = -173.91877957 Ry
|
|
Harris-Foulkes estimate = -173.91875761 Ry
|
|
estimated scf accuracy < 0.00088837 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.42 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.17E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 21.38 secs
|
|
|
|
total energy = -173.91888764 Ry
|
|
Harris-Foulkes estimate = -173.91884810 Ry
|
|
estimated scf accuracy < 0.00007587 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.38 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 22.79 secs
|
|
|
|
total energy = -173.91893964 Ry
|
|
Harris-Foulkes estimate = -173.91891421 Ry
|
|
estimated scf accuracy < 0.00005814 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.38 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 24.02 secs
|
|
|
|
total energy = -173.91894151 Ry
|
|
Harris-Foulkes estimate = -173.91895868 Ry
|
|
estimated scf accuracy < 0.00054441 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 25.29 secs
|
|
|
|
total energy = -173.91897959 Ry
|
|
Harris-Foulkes estimate = -173.91898230 Ry
|
|
estimated scf accuracy < 0.00013136 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 26.52 secs
|
|
|
|
total energy = -173.91898290 Ry
|
|
Harris-Foulkes estimate = -173.91898249 Ry
|
|
estimated scf accuracy < 0.00001722 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-08, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 27.77 secs
|
|
|
|
total energy = -173.91898764 Ry
|
|
Harris-Foulkes estimate = -173.91899029 Ry
|
|
estimated scf accuracy < 0.00003370 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 29.02 secs
|
|
|
|
total energy = -173.91898983 Ry
|
|
Harris-Foulkes estimate = -173.91898958 Ry
|
|
estimated scf accuracy < 0.00000383 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-08, avg # of iterations = 2.1
|
|
92 -2.000000 -2.000000 -2.000000 0.591443E-03 -0.228881E-03
|
|
93 2.000000 -2.000000 -2.000000 0.522890E-02 0.144969E-02
|
|
94 -2.000000 2.000000 -2.000000 0.522890E-02 0.144969E-02
|
|
95 -2.000000 -2.000000 2.000000 0.522890E-02 0.144969E-02
|
|
96 2.000000 2.000000 -2.000000 0.522890E-02 -0.144969E-02
|
|
97 2.000000 -2.000000 2.000000 0.522890E-02 -0.144969E-02
|
|
98 -2.000000 2.000000 2.000000 0.522890E-02 -0.144969E-02
|
|
99 2.000000 2.000000 2.000000 0.591443E-03 0.228881E-03
|
|
|
|
total cpu time spent up to now is 30.27 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)]= 7.4063043
|
|
atom 3 spin 1
|
|
eigenvalues: 0.8883700 0.8883700 0.9300350 0.9741636 0.9741636
|
|
eigenvectors
|
|
1 -0.2302003 -0.6320408 -0.0951775 -0.0981170 -0.7272183
|
|
2 0.0981170 -0.4748105 0.7847687 -0.2302003 0.3099582
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.5858747 -0.0790517 0.2026904 0.7707994 0.1236387
|
|
5 -0.7707994 0.1884062 -0.0257423 -0.5858747 0.1626639
|
|
occupations
|
|
0.969 -0.008 -0.008 0.000 -0.017
|
|
-0.008 0.906 0.012 -0.015 -0.012
|
|
-0.008 0.012 0.906 0.015 -0.012
|
|
0.000 -0.015 0.015 0.969 0.000
|
|
-0.017 -0.012 -0.012 0.000 0.906
|
|
atom 3 spin 2
|
|
eigenvalues: 0.2809897 0.2809897 0.7296902 0.7297663 0.7297663
|
|
eigenvectors
|
|
1 0.6642275 0.0542951 -0.1810417 -0.7120485 -0.1267467
|
|
2 0.7120485 -0.1777017 0.0418299 0.6642275 -0.1358718
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.1958256 -0.6928626 0.0087012 -0.1159358 -0.6841614
|
|
5 0.1159358 -0.3899772 0.7950252 -0.1958256 0.4050481
|
|
occupations
|
|
0.304 0.041 0.041 0.000 0.081
|
|
0.041 0.714 0.008 0.070 -0.008
|
|
0.041 0.008 0.714 -0.070 -0.008
|
|
0.000 0.070 -0.070 0.304 0.000
|
|
0.081 -0.008 -0.008 0.000 0.714
|
|
atom 4 Tr[ns(na)]= 7.4062810
|
|
atom 4 spin 1
|
|
eigenvalues: 0.2809867 0.2809867 0.7296910 0.7297571 0.7297571
|
|
eigenvectors
|
|
1 -0.8253214 -0.0066554 0.1641438 0.5167732 0.1574884
|
|
2 -0.5167732 0.1856945 -0.0870834 -0.8253214 0.0986110
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.1800627 -0.7356074 0.1065257 -0.1391672 -0.6290818
|
|
5 0.1391672 -0.3016979 0.7879037 -0.1800627 0.4862058
|
|
occupations
|
|
0.304 0.041 0.041 0.000 0.081
|
|
0.041 0.714 0.008 0.070 -0.008
|
|
0.041 0.008 0.714 -0.070 -0.008
|
|
0.000 0.070 -0.070 0.304 0.000
|
|
0.081 -0.008 -0.008 0.000 0.714
|
|
atom 4 spin 2
|
|
eigenvalues: 0.8883707 0.8883707 0.9300334 0.9741639 0.9741639
|
|
eigenvectors
|
|
1 -0.2255923 -0.6526499 -0.0599691 -0.1083246 -0.7126189
|
|
2 0.1083246 -0.4460539 0.7882383 -0.2255923 0.3421844
|
|
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
4 -0.5773569 -0.0811242 0.2029727 0.7771955 0.1218485
|
|
5 -0.7771955 0.1875356 -0.0235121 -0.5773569 0.1640235
|
|
occupations
|
|
0.969 -0.008 -0.008 0.000 -0.017
|
|
-0.008 0.906 0.012 -0.015 -0.012
|
|
-0.008 0.012 0.906 0.015 -0.012
|
|
0.000 -0.015 0.015 0.969 0.000
|
|
-0.017 -0.012 -0.012 0.000 0.906
|
|
nsum = 14.8125853
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5193
|
|
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
|
|
11.1747 12.1062 12.1062 17.5276
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
|
|
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
|
|
10.8922 11.5357 17.0443 17.3998
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
|
|
5.0058 6.2581 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
|
|
10.9537 11.6527 15.6543 16.6280
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
|
|
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
|
|
12.0806 12.0806 13.0995 14.1959
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5194
|
|
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
|
|
11.1747 12.1062 12.1062 17.5276
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
|
|
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
|
|
10.8921 11.5356 17.0443 17.3998
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
|
|
5.0058 6.2582 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
|
|
10.9536 11.6526 15.6543 16.6280
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
|
|
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
|
|
12.0806 12.0806 13.0995 14.1959
|
|
|
|
the Fermi energy is 9.4380 ev
|
|
|
|
! total energy = -173.91899188 Ry
|
|
Harris-Foulkes estimate = -173.91899200 Ry
|
|
estimated scf accuracy < 0.00000052 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -41.23776895 Ry
|
|
hartree contribution = 47.34975518 Ry
|
|
xc contribution = -66.06617324 Ry
|
|
ewald contribution = -114.37446642 Ry
|
|
Hubbard energy = 0.41385169 Ry
|
|
smearing contrib. (-TS) = -0.00419014 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.37 Bohr mag/cell
|
|
|
|
convergence has been achieved in 22 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000541 -0.00000541 -0.00000541
|
|
atom 2 type 1 force = -0.00000596 -0.00000596 -0.00000596
|
|
atom 3 type 2 force = -0.22229675 -0.22229675 -0.22229675
|
|
atom 4 type 3 force = 0.22230812 0.22230812 0.22230812
|
|
|
|
Total force = 0.544528 Total SCF correction = 0.000411
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 362.42
|
|
0.00246371 -0.00139082 -0.00139082 362.42 -204.60 -204.60
|
|
-0.00139082 0.00246371 -0.00139082 -204.60 362.42 -204.60
|
|
-0.00139082 -0.00139082 0.00246371 -204.60 -204.60 362.42
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 33.72s CPU time, 34.29s wall time
|
|
|
|
init_run : 2.45s CPU
|
|
electrons : 27.73s CPU
|
|
forces : 0.58s CPU
|
|
stress : 2.79s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.30s CPU
|
|
potinit : 0.09s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 13.89s CPU ( 22 calls, 0.631 s avg)
|
|
sum_band : 8.51s CPU ( 22 calls, 0.387 s avg)
|
|
v_of_rho : 0.97s CPU ( 23 calls, 0.042 s avg)
|
|
newd : 3.32s CPU ( 23 calls, 0.144 s avg)
|
|
mix_rho : 0.43s CPU ( 22 calls, 0.019 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.37s CPU ( 464 calls, 0.001 s avg)
|
|
cegterg : 13.22s CPU ( 176 calls, 0.075 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 11.89s CPU ( 432 calls, 0.028 s avg)
|
|
s_psi : 0.35s CPU ( 520 calls, 0.001 s avg)
|
|
g_psi : 0.11s CPU ( 248 calls, 0.000 s avg)
|
|
cdiaghg : 0.32s CPU ( 424 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.30s CPU ( 432 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.75s CPU ( 1296 calls, 0.001 s avg)
|
|
cft3 : 1.09s CPU ( 347 calls, 0.003 s avg)
|
|
cft3s : 11.26s CPU ( 18386 calls, 0.001 s avg)
|
|
interpolate : 0.48s CPU ( 90 calls, 0.005 s avg)
|
|
davcio : 0.01s CPU ( 1344 calls, 0.000 s avg)
|
|
|