mirror of https://gitlab.com/QEF/q-e.git
670 lines
26 KiB
Plaintext
670 lines
26 KiB
Plaintext
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Program PWSCF v.4.3 starts on 1Apr2011 at 12:27: 2
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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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Stick Mesh
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----------
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nst = 1061, nstw = 163, nsts = 539
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n.st n.stw n.sts n.g n.gw n.gs
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min 1061 163 539 17255 1081 6111
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max 1061 163 539 17255 1081 6111
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1061 163 539 17255 1081 6111
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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: 24fb942a68ef5d262e498166c462ef4a
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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 2.62 secs
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per-process dynamical memory: 31.5 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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total cpu time spent up to now is 4.14 secs
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total energy = -173.87440080 Ry
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Harris-Foulkes estimate = -174.94035763 Ry
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estimated scf accuracy < 2.39740308 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.54 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.56E-03, avg # of iterations = 2.2
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total cpu time spent up to now is 5.60 secs
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total energy = -174.41314366 Ry
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Harris-Foulkes estimate = -174.42279803 Ry
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estimated scf accuracy < 0.16472252 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.23 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 = 5.88E-04, avg # of iterations = 2.2
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total cpu time spent up to now is 7.03 secs
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total energy = -174.45003685 Ry
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Harris-Foulkes estimate = -174.42938739 Ry
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estimated scf accuracy < 0.04277957 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.36 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.53E-04, avg # of iterations = 1.8
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total cpu time spent up to now is 8.43 secs
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total energy = -174.45768791 Ry
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Harris-Foulkes estimate = -174.45449080 Ry
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estimated scf accuracy < 0.00736350 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.33 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.63E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 9.81 secs
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total energy = -174.46190766 Ry
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Harris-Foulkes estimate = -174.45835571 Ry
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estimated scf accuracy < 0.00574209 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.32 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.05E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 11.17 secs
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total energy = -174.46807056 Ry
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Harris-Foulkes estimate = -174.46796660 Ry
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estimated scf accuracy < 0.00253761 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.28 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.06E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 12.60 secs
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total energy = -174.46831255 Ry
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Harris-Foulkes estimate = -174.47132621 Ry
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estimated scf accuracy < 0.00067326 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.26 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 = 2.40E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 14.12 secs
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total energy = -174.46817704 Ry
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Harris-Foulkes estimate = -174.46962540 Ry
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estimated scf accuracy < 0.00131685 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.28 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 = 2.40E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 15.57 secs
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total energy = -174.47126865 Ry
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Harris-Foulkes estimate = -174.47118242 Ry
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estimated scf accuracy < 0.00044962 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.24 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 = 1.61E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 16.92 secs
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total energy = -174.47146938 Ry
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Harris-Foulkes estimate = -174.47127852 Ry
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estimated scf accuracy < 0.00030021 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.24 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-06, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 18.30 secs
|
|
|
|
total energy = -174.47154350 Ry
|
|
Harris-Foulkes estimate = -174.47152413 Ry
|
|
estimated scf accuracy < 0.00003897 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-07, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 19.68 secs
|
|
|
|
total energy = -174.47155291 Ry
|
|
Harris-Foulkes estimate = -174.47154843 Ry
|
|
estimated scf accuracy < 0.00004073 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 21.04 secs
|
|
|
|
total energy = -174.47155694 Ry
|
|
Harris-Foulkes estimate = -174.47155464 Ry
|
|
estimated scf accuracy < 0.00000582 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-08, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 22.45 secs
|
|
|
|
total energy = -174.47155949 Ry
|
|
Harris-Foulkes estimate = -174.47155834 Ry
|
|
estimated scf accuracy < 0.00000227 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.12E-09, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 23.81 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)]= 6.8364271
|
|
atom 3 spin 1
|
|
eigenvalues: 0.9932356 0.9932356 1.0010245 1.0010245 1.0025965
|
|
eigenvectors
|
|
1 0.7673826 0.0274822 -0.2249364 -0.5663780 -0.1974542
|
|
2 0.5663780 -0.2438673 0.0981334 0.7673826 -0.1457340
|
|
3 0.2583628 0.6793146 -0.0099167 0.1535854 0.6693979
|
|
4 -0.1535854 0.3807516 -0.7786795 0.2583628 -0.3979279
|
|
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
|
occupations
|
|
0.994 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.001 0.002 -0.001
|
|
0.001 0.001 1.001 -0.002 -0.001
|
|
0.000 0.002 -0.002 0.994 0.000
|
|
0.002 -0.001 -0.001 0.000 1.001
|
|
atom 3 spin 2
|
|
eigenvalues: 0.1325422 0.2619188 0.2619188 0.5944653 0.5944653
|
|
eigenvectors
|
|
1 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
2 -0.7031473 -0.3025592 0.0563579 -0.5918196 -0.2462013
|
|
3 -0.5918196 0.1096062 -0.3168271 0.7031473 -0.2072209
|
|
4 0.3415454 -0.0008551 -0.6494438 -0.1966727 -0.6502989
|
|
5 0.1966727 -0.7504068 0.3759440 0.3415454 -0.3744628
|
|
occupations
|
|
0.314 -0.049 -0.049 0.000 -0.098
|
|
-0.049 0.406 -0.137 -0.085 0.137
|
|
-0.049 -0.137 0.406 0.085 0.137
|
|
0.000 -0.085 0.085 0.314 0.000
|
|
-0.098 0.137 0.137 0.000 0.406
|
|
atom 4 Tr[ns(na)]= 6.8367664
|
|
atom 4 spin 1
|
|
eigenvalues: 0.1325526 0.2619305 0.2619305 0.5946189 0.5946189
|
|
eigenvectors
|
|
1 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
|
2 0.8054005 0.2752081 0.0067364 0.4427781 0.2819445
|
|
3 0.4427781 -0.1666700 0.3216722 -0.8054005 0.1550022
|
|
4 0.3459995 -0.0184457 -0.6404740 -0.1885786 -0.6589197
|
|
5 0.1885786 -0.7502054 0.3910771 0.3459995 -0.3591282
|
|
occupations
|
|
0.314 -0.049 -0.049 0.000 -0.098
|
|
-0.049 0.406 -0.137 -0.085 0.137
|
|
-0.049 -0.137 0.406 0.085 0.137
|
|
0.000 -0.085 0.085 0.314 0.000
|
|
-0.098 0.137 0.137 0.000 0.406
|
|
atom 4 spin 2
|
|
eigenvalues: 0.9932357 0.9932357 1.0010238 1.0010238 1.0025960
|
|
eigenvectors
|
|
1 0.7860574 0.0192313 -0.2215764 -0.5400965 -0.2023451
|
|
2 -0.5400965 0.2447512 -0.1057208 -0.7860574 0.1390304
|
|
3 0.2643816 0.6635715 0.0211305 0.1432195 0.6847020
|
|
4 -0.1432195 0.4075126 -0.7784261 0.2643816 -0.3709135
|
|
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 = 13.6731935
|
|
exit write_ns
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7966 -7.5694 1.9775 3.8704 3.8704 5.8116 5.8116 6.4572
|
|
7.7602 7.7783 7.7783 8.5011 8.5011 10.5615 10.5615 11.5453
|
|
12.6401 13.4453 13.4453 19.8739
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0951 -7.4189 2.6429 3.4861 3.9690 4.1084 5.5717 5.7122
|
|
6.2468 6.3344 7.3183 8.6810 9.1434 10.3443 11.4511 12.9807
|
|
13.2297 13.3149 17.3245 17.6727
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9357 -7.5700 1.9088 3.9468 4.0321 4.1617 5.2311 6.3259
|
|
6.5889 6.5996 6.8777 8.6430 8.9523 10.5466 11.5321 12.9869
|
|
13.5085 13.6747 15.3617 16.6741
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2802 -8.1990 3.1144 3.9947 3.9947 5.2652 5.8597 5.8597
|
|
6.9315 6.9315 6.9529 9.4082 9.4082 10.4751 10.4751 12.2843
|
|
13.1944 13.1944 14.0573 14.4197
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7966 -7.5694 1.9775 3.8703 3.8703 5.8115 5.8115 6.4571
|
|
7.7601 7.7783 7.7783 8.5011 8.5011 10.5617 10.5617 11.5453
|
|
12.6402 13.4454 13.4454 19.8739
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0951 -7.4189 2.6428 3.4861 3.9690 4.1084 5.5716 5.7122
|
|
6.2468 6.3342 7.3182 8.6809 9.1433 10.3445 11.4513 12.9808
|
|
13.2299 13.3150 17.3245 17.6727
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9357 -7.5700 1.9088 3.9468 4.0320 4.1617 5.2310 6.3257
|
|
6.5889 6.5996 6.8775 8.6429 8.9522 10.5467 11.5322 12.9871
|
|
13.5086 13.6749 15.3617 16.6741
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2802 -8.1990 3.1143 3.9946 3.9946 5.2652 5.8596 5.8596
|
|
6.9315 6.9315 6.9529 9.4081 9.4081 10.4752 10.4752 12.2844
|
|
13.1946 13.1946 14.0572 14.4197
|
|
|
|
the Fermi energy is 10.5898 ev
|
|
|
|
! total energy = -174.47156053 Ry
|
|
Harris-Foulkes estimate = -174.47156047 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.56909645 Ry
|
|
hartree contribution = 27.94020086 Ry
|
|
xc contribution = -65.78120461 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.31368217 Ry
|
|
smearing contrib. (-TS) = -0.00404006 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
convergence has been achieved in 15 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 2.50s CPU 2.52s WALL ( 1 calls)
|
|
electrons : 20.86s CPU 21.19s 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 : 11.36s CPU 11.46s WALL ( 15 calls)
|
|
sum_band : 5.91s CPU 6.01s WALL ( 15 calls)
|
|
v_of_rho : 0.68s CPU 0.69s WALL ( 16 calls)
|
|
newd : 2.16s CPU 2.20s WALL ( 16 calls)
|
|
mix_rho : 0.34s CPU 0.35s WALL ( 15 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.20s CPU 0.20s WALL ( 256 calls)
|
|
cegterg : 10.90s CPU 10.96s WALL ( 120 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 9.99s CPU 10.03s WALL ( 355 calls)
|
|
s_psi : 0.21s CPU 0.20s WALL ( 363 calls)
|
|
g_psi : 0.08s CPU 0.08s WALL ( 227 calls)
|
|
cdiaghg : 0.29s CPU 0.30s WALL ( 347 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.22s CPU 0.23s WALL ( 355 calls)
|
|
|
|
General routines
|
|
calbec : 0.43s CPU 0.45s WALL ( 838 calls)
|
|
fft : 1.12s CPU 1.12s WALL ( 262 calls)
|
|
ffts : 0.09s CPU 0.09s WALL ( 62 calls)
|
|
fftw : 9.68s CPU 9.71s WALL ( 12886 calls)
|
|
interpolate : 0.42s CPU 0.42s WALL ( 62 calls)
|
|
davcio : 0.00s CPU 0.09s WALL ( 752 calls)
|
|
|
|
|
|
PWSCF : 23.54s CPU 23.95s WALL
|
|
|
|
|
|
This run was terminated on: 12:27:26 1Apr2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|