mirror of https://gitlab.com/QEF/q-e.git
821 lines
32 KiB
Plaintext
821 lines
32 KiB
Plaintext
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Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:45:59
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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/quote.php
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Serial version
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Reading input from /home/giannozz/espresso/PW/tests/lda+U.in
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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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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1061 539 163 17255 6111 1081
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Generating pointlists ...
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
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bravais-lattice index = 0
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lattice parameter (alat) = 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 ( 1 1 0 0 0)
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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 alat)
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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/alat)
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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:
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/home/giannozz/espresso/pseudo/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:
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/home/giannozz/espresso/pseudo/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:
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/home/giannozz/espresso/pseudo/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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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Fe1 2 4.3000 0.0000 0.0000 0.0000
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Fe2 2 4.3000 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat 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/alat
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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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Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
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Smooth grid: 6111 G-vectors FFT dimensions: ( 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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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 2) = 4.30000000
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alpha( 2) = 0.00000000
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U( 3) = 4.30000000
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alpha( 3) = 0.00000000
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atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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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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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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spin 2
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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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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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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atomic mag. moment = 4.000000
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atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
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spin 1
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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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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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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spin 2
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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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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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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atomic mag. moment = -4.000000
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N of occupied +U levels = 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 randomized atomic wfcs
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total cpu time spent up to now is 4.1 secs
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per-process dynamical memory: 40.6 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 = 2.4
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--- enter write_ns ---
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LDA+U parameters:
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U( 2) = 4.30000000
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alpha( 2) = 0.00000000
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U( 3) = 4.30000000
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alpha( 3) = 0.00000000
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atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.12123 6.12367
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spin 1
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eigenvalues:
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0.997 0.997 1.003 1.003 1.003
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eigenvectors:
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0.310 0.328 0.116 0.246 0.000
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0.018 0.223 0.423 0.003 0.333
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0.227 0.015 0.079 0.346 0.333
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0.328 0.310 0.246 0.116 0.000
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0.117 0.124 0.136 0.289 0.333
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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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spin 2
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eigenvalues:
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0.155 0.155 0.257 0.277 0.277
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eigenvectors:
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0.127 0.866 0.000 0.007 0.001
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0.002 0.003 0.333 0.035 0.627
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0.005 0.000 0.333 0.351 0.310
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0.866 0.127 0.000 0.001 0.007
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0.001 0.004 0.333 0.606 0.055
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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 0.270 -0.006 -0.007 0.006
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-0.004 -0.006 0.270 0.007 0.006
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0.000 -0.007 0.007 0.156 0.000
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-0.009 0.006 0.006 0.000 0.270
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atomic mag. moment = 3.881215
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atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342
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spin 1
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eigenvalues:
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0.155 0.155 0.257 0.277 0.277
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eigenvectors:
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0.039 0.954 0.000 0.007 0.000
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0.003 0.002 0.333 0.079 0.582
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0.005 0.001 0.333 0.270 0.391
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0.954 0.039 0.000 0.000 0.007
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0.000 0.005 0.333 0.643 0.019
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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 -0.007 0.006
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-0.004 -0.006 0.269 0.007 0.006
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0.000 -0.007 0.007 0.156 0.000
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-0.009 0.006 0.006 0.000 0.269
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spin 2
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eigenvalues:
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0.997 0.997 1.003 1.003 1.003
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eigenvectors:
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0.298 0.343 0.091 0.269 0.000
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0.021 0.219 0.427 0.000 0.333
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0.227 0.012 0.106 0.321 0.333
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0.343 0.298 0.269 0.091 0.000
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0.111 0.128 0.108 0.319 0.333
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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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atomic mag. moment = -3.881229
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N of occupied +U levels = 12.2470983
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--- exit write_ns ---
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Magnetic moment per site:
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atom: 1 charge: 5.7842 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.7842 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.6876 magn: 3.1788 constr: 0.0000
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atom: 4 charge: 5.6871 magn: -3.1789 constr: 0.0000
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total cpu time spent up to now is 5.3 secs
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total energy = -173.87029877 Ry
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Harris-Foulkes estimate = -174.93549708 Ry
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estimated scf accuracy < 2.39735328 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.53 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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Magnetic moment per site:
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atom: 1 charge: 5.7650 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.7650 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.7005 magn: 3.2219 constr: 0.0000
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atom: 4 charge: 5.7055 magn: -3.2168 constr: 0.0000
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total cpu time spent up to now is 6.4 secs
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total energy = -174.41311609 Ry
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Harris-Foulkes estimate = -174.42300337 Ry
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estimated scf accuracy < 0.16428207 Ry
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total magnetization = 0.02 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 = 5.87E-04, avg # of iterations = 3.2
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Magnetic moment per site:
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atom: 1 charge: 5.7937 magn: 0.0002 constr: 0.0000
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atom: 2 charge: 5.7937 magn: 0.0002 constr: 0.0000
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atom: 3 charge: 5.7138 magn: 3.2635 constr: 0.0000
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atom: 4 charge: 5.6650 magn: -3.3098 constr: 0.0000
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total cpu time spent up to now is 7.5 secs
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total energy = -174.43826806 Ry
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Harris-Foulkes estimate = -174.42959938 Ry
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estimated scf accuracy < 0.05120336 Ry
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total magnetization = -0.16 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 = 1.83E-04, avg # of iterations = 1.9
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Magnetic moment per site:
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atom: 1 charge: 5.8330 magn: -0.0013 constr: 0.0000
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atom: 2 charge: 5.8330 magn: -0.0013 constr: 0.0000
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atom: 3 charge: 5.6752 magn: 3.3707 constr: 0.0000
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atom: 4 charge: 5.6688 magn: -3.3813 constr: 0.0000
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total cpu time spent up to now is 8.5 secs
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total energy = -174.44522463 Ry
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Harris-Foulkes estimate = -174.45883685 Ry
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estimated scf accuracy < 0.30468746 Ry
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total magnetization = 0.81 Bohr mag/cell
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absolute magnetization = 7.34 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 = 1.83E-04, avg # of iterations = 1.5
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Magnetic moment per site:
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atom: 1 charge: 5.8401 magn: -0.0012 constr: 0.0000
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atom: 2 charge: 5.8401 magn: -0.0012 constr: 0.0000
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atom: 3 charge: 5.6710 magn: 3.3865 constr: 0.0000
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atom: 4 charge: 5.6697 magn: -3.3935 constr: 0.0000
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total cpu time spent up to now is 9.6 secs
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total energy = -174.45733297 Ry
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Harris-Foulkes estimate = -174.45515204 Ry
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estimated scf accuracy < 0.01249444 Ry
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total magnetization = 0.11 Bohr mag/cell
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absolute magnetization = 7.33 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 = 4.46E-05, avg # of iterations = 1.2
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Magnetic moment per site:
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atom: 1 charge: 5.8408 magn: -0.0010 constr: 0.0000
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atom: 2 charge: 5.8408 magn: -0.0010 constr: 0.0000
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atom: 3 charge: 5.6782 magn: 3.3810 constr: 0.0000
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atom: 4 charge: 5.6717 magn: -3.3927 constr: 0.0000
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total cpu time spent up to now is 10.6 secs
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total energy = -174.46143722 Ry
|
|
Harris-Foulkes estimate = -174.45796196 Ry
|
|
estimated scf accuracy < 0.00588107 Ry
|
|
|
|
total magnetization = -0.02 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-05, avg # of iterations = 1.8
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8375 magn: -0.0007 constr: 0.0000
|
|
atom: 2 charge: 5.8375 magn: -0.0007 constr: 0.0000
|
|
atom: 3 charge: 5.6899 magn: 3.3674 constr: 0.0000
|
|
atom: 4 charge: 5.6834 magn: -3.3725 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -174.46339897 Ry
|
|
Harris-Foulkes estimate = -174.46308242 Ry
|
|
estimated scf accuracy < 0.01162989 Ry
|
|
|
|
total magnetization = 0.12 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-05, avg # of iterations = 1.6
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8392 magn: -0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.8392 magn: -0.0002 constr: 0.0000
|
|
atom: 3 charge: 5.6816 magn: 3.3743 constr: 0.0000
|
|
atom: 4 charge: 5.6818 magn: -3.3731 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
total energy = -174.46877812 Ry
|
|
Harris-Foulkes estimate = -174.47148003 Ry
|
|
estimated scf accuracy < 0.01256081 Ry
|
|
|
|
total magnetization = 0.18 Bohr mag/cell
|
|
absolute magnetization = 7.26 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.847E-04 1.903E-04
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8385 magn: 0.0006 constr: 0.0000
|
|
atom: 2 charge: 5.8385 magn: 0.0006 constr: 0.0000
|
|
atom: 3 charge: 5.6865 magn: 3.3485 constr: 0.0000
|
|
atom: 4 charge: 5.6890 magn: -3.3408 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
|
|
total energy = -174.46630822 Ry
|
|
Harris-Foulkes estimate = -174.46978170 Ry
|
|
estimated scf accuracy < 0.00120764 Ry
|
|
|
|
total magnetization = -0.02 Bohr mag/cell
|
|
absolute magnetization = 7.29 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-06, avg # of iterations = 2.1
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8399 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8399 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6865 magn: 3.3458 constr: 0.0000
|
|
atom: 4 charge: 5.6865 magn: -3.3448 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 14.8 secs
|
|
|
|
total energy = -174.47108027 Ry
|
|
Harris-Foulkes estimate = -174.47035463 Ry
|
|
estimated scf accuracy < 0.00256957 Ry
|
|
|
|
total magnetization = -0.05 Bohr mag/cell
|
|
absolute magnetization = 7.23 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-06, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8402 magn: -0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.8402 magn: -0.0002 constr: 0.0000
|
|
atom: 3 charge: 5.6863 magn: 3.3446 constr: 0.0000
|
|
atom: 4 charge: 5.6861 magn: -3.3449 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -174.47141318 Ry
|
|
Harris-Foulkes estimate = -174.47125495 Ry
|
|
estimated scf accuracy < 0.00033492 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.24 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-06, avg # of iterations = 1.1
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8399 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8399 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6859 magn: 3.3451 constr: 0.0000
|
|
atom: 4 charge: 5.6861 magn: -3.3451 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -174.47151079 Ry
|
|
Harris-Foulkes estimate = -174.47143566 Ry
|
|
estimated scf accuracy < 0.00014909 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 = 5.32E-07, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6865 magn: 3.3430 constr: 0.0000
|
|
atom: 4 charge: 5.6866 magn: -3.3436 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -174.47154399 Ry
|
|
Harris-Foulkes estimate = -174.47153055 Ry
|
|
estimated scf accuracy < 0.00002944 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 = 1.05E-07, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6866 magn: 3.3440 constr: 0.0000
|
|
atom: 4 charge: 5.6864 magn: -3.3447 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 19.0 secs
|
|
|
|
total energy = -174.47155632 Ry
|
|
Harris-Foulkes estimate = -174.47155719 Ry
|
|
estimated scf accuracy < 0.00000303 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 = 1.08E-08, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8394 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6867 magn: 3.3441 constr: 0.0000
|
|
atom: 4 charge: 5.6865 magn: -3.3447 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 20.4 secs
|
|
|
|
total energy = -174.47156024 Ry
|
|
Harris-Foulkes estimate = -174.47155984 Ry
|
|
estimated scf accuracy < 0.00000310 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-08, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8393 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8393 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000
|
|
atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 2) = 4.30000000
|
|
alpha( 2) = 0.00000000
|
|
U( 3) = 4.30000000
|
|
alpha( 3) = 0.00000000
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.99112 1.84491 6.83603
|
|
spin 1
|
|
eigenvalues:
|
|
0.993 0.993 1.001 1.001 1.003
|
|
eigenvectors:
|
|
0.274 0.636 0.038 0.052 0.000
|
|
0.012 0.048 0.586 0.020 0.333
|
|
0.060 0.000 0.068 0.539 0.333
|
|
0.636 0.274 0.052 0.038 0.000
|
|
0.018 0.042 0.256 0.351 0.333
|
|
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
|
|
spin 2
|
|
eigenvalues:
|
|
0.133 0.262 0.262 0.594 0.594
|
|
eigenvectors:
|
|
0.000 0.124 0.721 0.103 0.052
|
|
0.333 0.102 0.002 0.005 0.558
|
|
0.333 0.038 0.065 0.467 0.097
|
|
0.000 0.721 0.124 0.052 0.103
|
|
0.333 0.015 0.088 0.373 0.190
|
|
occupations:
|
|
0.313 -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 0.313 0.000
|
|
-0.098 0.137 0.137 0.000 0.406
|
|
atomic mag. moment = 3.146212
|
|
atom 4 Tr[ns(na)] (up, down, total) = 1.84594 4.99113 6.83707
|
|
spin 1
|
|
eigenvalues:
|
|
0.133 0.262 0.262 0.595 0.595
|
|
eigenvectors:
|
|
0.000 0.136 0.709 0.108 0.047
|
|
0.333 0.102 0.001 0.002 0.561
|
|
0.333 0.036 0.067 0.451 0.112
|
|
0.000 0.709 0.136 0.047 0.108
|
|
0.333 0.017 0.087 0.392 0.171
|
|
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
|
|
spin 2
|
|
eigenvalues:
|
|
0.993 0.993 1.001 1.001 1.003
|
|
eigenvectors:
|
|
0.325 0.585 0.049 0.042 0.000
|
|
0.009 0.051 0.553 0.053 0.333
|
|
0.059 0.001 0.030 0.577 0.333
|
|
0.585 0.325 0.042 0.049 0.000
|
|
0.022 0.039 0.327 0.279 0.333
|
|
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
|
|
atomic mag. moment = -3.145188
|
|
N of occupied +U levels = 13.6731072
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7966 -7.5695 1.9777 3.8710 3.8710 5.8127 5.8127 6.4585
|
|
7.7601 7.7782 7.7782 8.5012 8.5012 10.5630 10.5630 11.5453
|
|
12.6362 13.4445 13.4445 15.3609
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0952 -7.4191 2.6433 3.4869 3.9693 4.1092 5.5734 5.7120
|
|
6.2469 6.3354 7.3192 8.6815 9.1439 10.3453 11.4523 12.9772
|
|
13.2288 13.3139 17.3246 17.6727
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9358 -7.5700 1.9093 3.9478 4.0328 4.1617 5.2325 6.3269
|
|
6.5889 6.5996 6.8790 8.6436 8.9526 10.5476 11.5331 12.9834
|
|
13.5077 13.6739 15.3617 16.6743
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2802 -8.1991 3.1154 3.9954 3.9954 5.2645 5.8609 5.8609
|
|
6.9312 6.9312 6.9541 9.4085 9.4085 10.4766 10.4766 12.2809
|
|
13.1935 13.1935 14.0573 14.4192
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7968 -7.5696 1.9769 3.8695 3.8695 5.8101 5.8101 6.4571
|
|
7.7599 7.7781 7.7781 8.5008 8.5008 10.5634 10.5634 11.5452
|
|
12.6379 13.4463 13.4463 15.3609
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0954 -7.4191 2.6423 3.4857 3.9691 4.1077 5.5714 5.7120
|
|
6.2470 6.3325 7.3173 8.6804 9.1428 10.3456 11.4528 12.9790
|
|
13.2310 13.3161 17.3243 17.6727
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.9359 -7.5702 1.9084 3.9464 4.0315 4.1616 5.2307 6.3241
|
|
6.5887 6.5994 6.8769 8.6428 8.9518 10.5478 11.5336 12.9852
|
|
13.5097 13.6759 15.3616 16.6741
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2804 -8.1992 3.1141 3.9937 3.9937 5.2647 5.8582 5.8582
|
|
6.9315 6.9315 6.9530 9.4076 9.4076 10.4770 10.4770 12.2824
|
|
13.1956 13.1956 14.0570 14.4194
|
|
|
|
the Fermi energy is 10.5911 ev
|
|
|
|
! total energy = -174.47156021 Ry
|
|
Harris-Foulkes estimate = -174.47156042 Ry
|
|
estimated scf accuracy < 0.00000076 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.56913720 Ry
|
|
hartree contribution = 27.93986913 Ry
|
|
xc contribution = -65.78098766 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.31375716 Ry
|
|
smearing contrib. (-TS) = -0.00404068 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 4.04s CPU 4.06s WALL ( 1 calls)
|
|
electrons : 17.12s CPU 17.26s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.24s CPU 0.25s WALL ( 1 calls)
|
|
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.21s CPU 8.24s WALL ( 16 calls)
|
|
sum_band : 5.42s CPU 5.47s WALL ( 16 calls)
|
|
v_of_rho : 0.72s CPU 0.72s WALL ( 17 calls)
|
|
newd : 2.34s CPU 2.38s WALL ( 17 calls)
|
|
mix_rho : 0.30s CPU 0.30s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.28s CPU 0.30s WALL ( 272 calls)
|
|
cegterg : 7.66s CPU 7.69s WALL ( 128 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 6.41s CPU 6.43s WALL ( 373 calls)
|
|
s_psi : 0.23s CPU 0.22s WALL ( 381 calls)
|
|
g_psi : 0.07s CPU 0.09s WALL ( 237 calls)
|
|
cdiaghg : 0.36s CPU 0.34s WALL ( 365 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.24s CPU 0.25s WALL ( 373 calls)
|
|
vhpsi : 0.21s CPU 0.17s WALL ( 373 calls)
|
|
|
|
General routines
|
|
calbec : 0.60s CPU 0.55s WALL ( 1010 calls)
|
|
fft : 0.56s CPU 0.60s WALL ( 279 calls)
|
|
ffts : 0.06s CPU 0.05s WALL ( 66 calls)
|
|
fftw : 5.13s CPU 5.18s WALL ( 13896 calls)
|
|
interpolate : 0.29s CPU 0.28s WALL ( 66 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.07s CPU 0.07s WALL ( 16 calls)
|
|
vhpsi : 0.21s CPU 0.17s WALL ( 373 calls)
|
|
|
|
PWSCF : 21.29s CPU 21.47s WALL
|
|
|
|
|
|
This run was terminated on: 12:46:21 21Apr2013
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|