mirror of https://gitlab.com/QEF/q-e.git
797 lines
30 KiB
Plaintext
797 lines
30 KiB
Plaintext
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Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:35
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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-user_ns.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-08
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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 4.2 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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Modify starting ns matrices according to input values
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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 1.86399 6.86644
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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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0.401 0.237 0.142 0.220 0.000
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0.004 0.237 0.415 0.010 0.333
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0.206 0.035 0.055 0.370 0.333
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0.237 0.401 0.220 0.142 0.000
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0.152 0.090 0.167 0.258 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 0.277 0.277 1.000
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eigenvectors:
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0.084 0.908 0.008 0.000 0.000
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0.002 0.003 0.123 0.538 0.333
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0.005 0.000 0.211 0.450 0.333
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0.908 0.084 0.000 0.008 0.000
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0.000 0.005 0.658 0.004 0.333
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occupations:
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.517 0.241 -0.007 -0.241
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-0.004 0.241 0.517 0.007 -0.241
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0.000 -0.007 0.007 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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atomic mag. moment = 3.138453
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atom 4 Tr[ns(na)] (up, down, total) = 1.86416 5.00233 6.86648
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spin 1
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eigenvalues:
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0.155 0.155 0.277 0.277 1.000
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eigenvectors:
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0.056 0.937 0.003 0.005 0.000
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0.003 0.002 0.101 0.560 0.333
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0.005 0.000 0.652 0.010 0.333
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0.937 0.056 0.005 0.003 0.000
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0.000 0.005 0.239 0.422 0.333
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occupations:
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0.156 -0.004 -0.004 0.000 -0.009
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-0.004 0.517 0.241 -0.007 -0.241
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-0.004 0.241 0.517 0.007 -0.241
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0.000 -0.007 0.007 0.156 0.000
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-0.009 -0.241 -0.241 0.000 0.517
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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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0.285 0.356 0.066 0.293 0.000
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0.023 0.216 0.424 0.003 0.333
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0.229 0.010 0.138 0.289 0.333
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0.356 0.285 0.293 0.066 0.000
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0.107 0.133 0.078 0.349 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 = -3.138170
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N of occupied +U levels = 13.7329189
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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 = -174.07153699 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: 5.7630 magn: -0.0002 constr: 0.0000
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atom: 2 charge: 5.7630 magn: -0.0002 constr: 0.0000
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atom: 3 charge: 5.7129 magn: 3.2040 constr: 0.0000
|
|
atom: 4 charge: 5.7132 magn: -3.2037 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -174.49892747 Ry
|
|
Harris-Foulkes estimate = -174.52899663 Ry
|
|
estimated scf accuracy < 0.27207227 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.16 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.72E-04, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8487 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8487 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6889 magn: 3.3497 constr: 0.0000
|
|
atom: 4 charge: 5.6885 magn: -3.3496 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -174.52701987 Ry
|
|
Harris-Foulkes estimate = -174.51778970 Ry
|
|
estimated scf accuracy < 0.09636570 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.44E-04, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8537 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8537 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6840 magn: 3.3538 constr: 0.0000
|
|
atom: 4 charge: 5.6841 magn: -3.3536 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -174.53642354 Ry
|
|
Harris-Foulkes estimate = -174.53660911 Ry
|
|
estimated scf accuracy < 0.00264565 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.34 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.45E-06, avg # of iterations = 3.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8542 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.8542 magn: 0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.6848 magn: 3.3569 constr: 0.0000
|
|
atom: 4 charge: 5.6844 magn: -3.3571 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -174.53718200 Ry
|
|
Harris-Foulkes estimate = -174.53699672 Ry
|
|
estimated scf accuracy < 0.00100954 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.61E-06, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8539 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8539 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6856 magn: 3.3569 constr: 0.0000
|
|
atom: 4 charge: 5.6858 magn: -3.3569 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 10.9 secs
|
|
|
|
total energy = -174.53736480 Ry
|
|
Harris-Foulkes estimate = -174.53736447 Ry
|
|
estimated scf accuracy < 0.00010845 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-07, avg # of iterations = 3.6
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8533 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8533 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6867 magn: 3.3545 constr: 0.0000
|
|
atom: 4 charge: 5.6866 magn: -3.3545 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -174.53740628 Ry
|
|
Harris-Foulkes estimate = -174.53739490 Ry
|
|
estimated scf accuracy < 0.00001496 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-08, avg # of iterations = 3.1
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6870 magn: 3.3527 constr: 0.0000
|
|
atom: 4 charge: 5.6870 magn: -3.3527 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 13.3 secs
|
|
|
|
total energy = -174.53741373 Ry
|
|
Harris-Foulkes estimate = -174.53741007 Ry
|
|
estimated scf accuracy < 0.00000276 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.86E-09, avg # of iterations = 2.4
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6870 magn: 3.3521 constr: 0.0000
|
|
atom: 4 charge: 5.6870 magn: -3.3521 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 14.4 secs
|
|
|
|
total energy = -174.53741567 Ry
|
|
Harris-Foulkes estimate = -174.53741447 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.32 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.17E-10, avg # of iterations = 3.4
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6870 magn: 3.3518 constr: 0.0000
|
|
atom: 4 charge: 5.6870 magn: -3.3518 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 15.7 secs
|
|
|
|
total energy = -174.53741636 Ry
|
|
Harris-Foulkes estimate = -174.53741578 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-10, avg # of iterations = 1.9
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000
|
|
atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 16.8 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) = 4.99244 1.77368 6.76612
|
|
spin 1
|
|
eigenvalues:
|
|
0.994 0.994 1.001 1.001 1.002
|
|
eigenvectors:
|
|
0.292 0.617 0.034 0.056 0.000
|
|
0.011 0.049 0.595 0.012 0.333
|
|
0.060 0.000 0.085 0.521 0.333
|
|
0.617 0.292 0.056 0.034 0.000
|
|
0.019 0.041 0.230 0.376 0.333
|
|
occupations:
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
spin 2
|
|
eigenvalues:
|
|
0.102 0.102 0.293 0.293 0.984
|
|
eigenvectors:
|
|
0.004 0.005 0.076 0.916 0.000
|
|
0.058 0.603 0.003 0.003 0.333
|
|
0.629 0.032 0.005 0.000 0.333
|
|
0.005 0.004 0.916 0.076 0.000
|
|
0.305 0.356 0.000 0.005 0.333
|
|
occupations:
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
atomic mag. moment = 3.218761
|
|
atom 4 Tr[ns(na)] (up, down, total) = 1.77368 4.99244 6.76613
|
|
spin 1
|
|
eigenvalues:
|
|
0.102 0.102 0.293 0.293 0.984
|
|
eigenvectors:
|
|
0.003 0.005 0.172 0.820 0.000
|
|
0.105 0.556 0.002 0.004 0.333
|
|
0.653 0.008 0.006 0.000 0.333
|
|
0.005 0.003 0.820 0.172 0.000
|
|
0.234 0.427 0.001 0.005 0.333
|
|
occupations:
|
|
0.291 0.007 0.007 0.000 0.014
|
|
0.007 0.397 0.293 0.012 -0.293
|
|
0.007 0.293 0.397 -0.012 -0.293
|
|
0.000 0.012 -0.012 0.291 0.000
|
|
0.014 -0.293 -0.293 0.000 0.397
|
|
spin 2
|
|
eigenvalues:
|
|
0.994 0.994 1.001 1.001 1.002
|
|
eigenvectors:
|
|
0.314 0.596 0.036 0.054 0.000
|
|
0.010 0.050 0.591 0.016 0.333
|
|
0.060 0.001 0.076 0.530 0.333
|
|
0.596 0.314 0.054 0.036 0.000
|
|
0.021 0.040 0.242 0.364 0.333
|
|
occupations:
|
|
0.995 0.001 0.001 0.000 0.002
|
|
0.001 1.001 0.000 0.001 0.000
|
|
0.001 0.000 1.001 -0.001 0.000
|
|
0.000 0.001 -0.001 0.995 0.000
|
|
0.002 0.000 0.000 0.000 1.001
|
|
atomic mag. moment = -3.218759
|
|
N of occupied +U levels = 13.5322480
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731
|
|
7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856
|
|
12.5856 13.4540 13.4540 15.5162
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548
|
|
6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481
|
|
13.3321 13.6647 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8311 -7.4839 1.8596 4.1299 4.1639 4.2153 5.6545 5.6827
|
|
6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514
|
|
13.7787 13.8675 15.3276 16.6999
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5347 5.5347
|
|
6.9738 6.9738 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344
|
|
13.1769 13.1769 14.1102 14.3870
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731
|
|
7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856
|
|
12.5856 13.4540 13.4540 15.5162
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548
|
|
6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481
|
|
13.3321 13.6647 17.3707 17.6640
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.8311 -7.4839 1.8596 4.1298 4.1639 4.2153 5.6545 5.6827
|
|
6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514
|
|
13.7787 13.8675 15.3276 16.6999
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5346 5.5346
|
|
6.9739 6.9739 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344
|
|
13.1769 13.1769 14.1102 14.3870
|
|
|
|
the Fermi energy is 10.7836 ev
|
|
|
|
! total energy = -174.53741691 Ry
|
|
Harris-Foulkes estimate = -174.53741636 Ry
|
|
estimated scf accuracy < 5.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.54002505 Ry
|
|
hartree contribution = 28.09159804 Ry
|
|
xc contribution = -65.85591995 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.19617530 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.31 Bohr mag/cell
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 4.06s CPU 4.08s WALL ( 1 calls)
|
|
electrons : 12.58s CPU 12.66s 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 : 6.43s CPU 6.45s WALL ( 11 calls)
|
|
sum_band : 3.75s CPU 3.79s WALL ( 11 calls)
|
|
v_of_rho : 0.50s CPU 0.51s WALL ( 12 calls)
|
|
newd : 1.65s CPU 1.68s WALL ( 12 calls)
|
|
mix_rho : 0.18s CPU 0.19s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.18s CPU 0.21s WALL ( 192 calls)
|
|
cegterg : 6.06s CPU 6.07s WALL ( 88 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.99s CPU 5.03s WALL ( 324 calls)
|
|
s_psi : 0.21s CPU 0.18s WALL ( 332 calls)
|
|
g_psi : 0.11s CPU 0.08s WALL ( 228 calls)
|
|
cdiaghg : 0.38s CPU 0.34s WALL ( 316 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.15s CPU 0.20s WALL ( 324 calls)
|
|
vhpsi : 0.12s CPU 0.13s WALL ( 324 calls)
|
|
|
|
General routines
|
|
calbec : 0.44s CPU 0.41s WALL ( 832 calls)
|
|
fft : 0.41s CPU 0.42s WALL ( 194 calls)
|
|
ffts : 0.02s CPU 0.03s WALL ( 46 calls)
|
|
fftw : 3.97s CPU 3.89s WALL ( 10332 calls)
|
|
interpolate : 0.19s CPU 0.19s WALL ( 46 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.05s CPU 0.05s WALL ( 11 calls)
|
|
vhpsi : 0.12s CPU 0.13s WALL ( 324 calls)
|
|
|
|
PWSCF : 16.77s CPU 16.88s WALL
|
|
|
|
|
|
This run was terminated on: 12:46:52 21Apr2013
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|