mirror of https://gitlab.com/QEF/q-e.git
932 lines
35 KiB
Plaintext
932 lines
35 KiB
Plaintext
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Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:45:47
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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_gamma.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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gamma-point specific algorithms are used
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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 539 133 17255 6111 731
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Tot 531 270 67
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Generating pointlists ...
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new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1
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new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2
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new r_m : 0.1879 (alat units) 1.5389 (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 = 0.2000
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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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6 Sym. Ops. (no 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) = ( 0.0500000 0.0500000 0.0500000 )
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4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 )
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number of k points= 2 gaussian smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 8628 G-vectors FFT dimensions: ( 50, 50, 50)
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Smooth grid: 3056 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 0.11 Mb ( 366, 20)
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Atomic wavefunctions 0.11 Mb ( 366, 20)
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NL pseudopotentials 0.29 Mb ( 366, 52)
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Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
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Each G-vector array 0.07 Mb ( 8628)
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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 0.22 Mb ( 366, 80)
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Each subspace H/S matrix 0.05 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.01 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= -0.000004 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 3.9 secs
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per-process dynamical memory: 31.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- 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) = 4.86126 0.64470 5.50597
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spin 1
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eigenvalues:
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0.898 0.898 0.974 0.974 1.117
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eigenvectors:
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0.231 0.313 0.073 0.383 0.000
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0.033 0.270 0.358 0.005 0.333
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0.293 0.010 0.128 0.235 0.333
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0.313 0.231 0.383 0.073 0.000
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0.129 0.175 0.058 0.305 0.333
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occupations:
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0.933 0.016 0.016 0.000 0.031
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0.016 0.999 0.059 0.027 -0.059
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0.016 0.059 0.999 -0.027 -0.059
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0.000 0.027 -0.027 0.933 0.000
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0.031 -0.059 -0.059 0.000 0.999
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spin 2
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eigenvalues:
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0.061 0.061 0.171 0.176 0.176
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eigenvectors:
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0.038 0.156 0.000 0.007 0.798
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0.165 0.373 0.333 0.107 0.022
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0.535 0.002 0.333 0.086 0.044
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0.156 0.038 0.000 0.798 0.007
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0.106 0.431 0.333 0.001 0.128
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occupations:
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0.154 0.019 0.019 0.000 0.037
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0.019 0.112 0.029 0.032 -0.029
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0.019 0.029 0.112 -0.032 -0.029
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0.000 0.032 -0.032 0.154 0.000
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0.037 -0.029 -0.029 0.000 0.112
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atomic mag. moment = 4.216558
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atom 4 Tr[ns(na)] (up, down, total) = 0.64469 4.86160 5.50629
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spin 1
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eigenvalues:
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0.060 0.060 0.171 0.176 0.176
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eigenvectors:
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0.074 0.121 0.000 0.000 0.806
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0.075 0.462 0.333 0.097 0.032
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0.527 0.010 0.333 0.097 0.032
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0.121 0.074 0.000 0.806 0.000
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0.204 0.334 0.333 0.000 0.129
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occupations:
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0.154 0.019 0.019 0.000 0.037
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0.019 0.112 0.029 0.032 -0.029
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0.019 0.029 0.112 -0.032 -0.029
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0.000 0.032 -0.032 0.154 0.000
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0.037 -0.029 -0.029 0.000 0.112
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spin 2
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eigenvalues:
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0.898 0.898 0.974 0.974 1.117
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eigenvectors:
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0.257 0.287 0.052 0.404 0.000
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0.025 0.279 0.351 0.012 0.333
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0.288 0.016 0.152 0.211 0.333
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0.287 0.257 0.404 0.052 0.000
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0.144 0.161 0.041 0.321 0.333
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occupations:
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0.933 0.016 0.016 0.000 0.031
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0.016 0.999 0.059 0.027 -0.059
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0.016 0.059 0.999 -0.027 -0.059
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0.000 0.027 -0.027 0.933 0.000
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0.031 -0.059 -0.059 0.000 0.999
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atomic mag. moment = -4.216908
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N of occupied +U levels = 11.0122596
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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) = 4.86126 1.47359 6.33485
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spin 1
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eigenvalues:
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0.898 0.898 0.974 0.974 1.117
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eigenvectors:
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0.229 0.315 0.052 0.403 0.000
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0.034 0.270 0.352 0.011 0.333
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0.294 0.010 0.151 0.212 0.333
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0.315 0.229 0.403 0.052 0.000
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0.128 0.176 0.042 0.321 0.333
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occupations:
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0.933 0.016 0.016 0.000 0.031
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0.016 0.999 0.059 0.027 -0.059
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0.016 0.059 0.999 -0.027 -0.059
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0.000 0.027 -0.027 0.933 0.000
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0.031 -0.059 -0.059 0.000 0.999
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spin 2
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eigenvalues:
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0.061 0.061 0.176 0.176 1.000
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eigenvectors:
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0.097 0.097 0.039 0.767 0.000
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0.036 0.501 0.118 0.011 0.333
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0.502 0.036 0.070 0.059 0.333
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0.097 0.097 0.767 0.039 0.000
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0.268 0.269 0.006 0.123 0.333
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occupations:
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0.154 0.019 0.019 0.000 0.037
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0.019 0.389 0.306 0.032 -0.306
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0.019 0.306 0.389 -0.032 -0.306
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0.000 0.032 -0.032 0.154 0.000
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0.037 -0.306 -0.306 0.000 0.389
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atomic mag. moment = 3.387675
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atom 4 Tr[ns(na)] (up, down, total) = 1.47372 4.86160 6.33532
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spin 1
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eigenvalues:
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0.060 0.060 0.176 0.176 1.000
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eigenvectors:
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0.123 0.071 0.001 0.804 0.000
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0.008 0.529 0.092 0.037 0.333
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0.457 0.081 0.102 0.028 0.333
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0.071 0.123 0.804 0.001 0.000
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0.341 0.196 0.000 0.129 0.333
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occupations:
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0.154 0.019 0.019 0.000 0.037
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0.019 0.389 0.306 0.032 -0.306
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0.019 0.306 0.389 -0.032 -0.306
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0.000 0.032 -0.032 0.154 0.000
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0.037 -0.306 -0.306 0.000 0.389
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spin 2
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eigenvalues:
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0.898 0.898 0.974 0.974 1.117
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eigenvectors:
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0.292 0.252 0.015 0.441 0.000
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0.015 0.289 0.322 0.041 0.333
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0.278 0.026 0.210 0.152 0.333
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0.252 0.292 0.441 0.015 0.000
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0.163 0.141 0.012 0.351 0.333
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occupations:
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0.933 0.016 0.016 0.000 0.031
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0.016 0.999 0.059 0.027 -0.059
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0.016 0.059 0.999 -0.027 -0.059
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0.000 0.027 -0.027 0.933 0.000
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0.031 -0.059 -0.059 0.000 0.999
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atomic mag. moment = -3.387877
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N of occupied +U levels = 12.6701733
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--- exit write_ns ---
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Magnetic moment per site:
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atom: 1 charge: 5.2399 magn: 0.0001 constr: 0.0000
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atom: 2 charge: 5.4696 magn: -0.0002 constr: 0.0000
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atom: 3 charge: 5.3963 magn: 2.9430 constr: 0.0000
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atom: 4 charge: 5.3963 magn: -2.9429 constr: 0.0000
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total cpu time spent up to now is 4.2 secs
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total energy = -173.70518303 Ry
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Harris-Foulkes estimate = -174.83947410 Ry
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estimated scf accuracy < 4.24278346 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.99 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 5.2754 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.5421 magn: -0.0003 constr: 0.0000
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atom: 3 charge: 5.3914 magn: 2.9309 constr: 0.0000
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atom: 4 charge: 5.3912 magn: -2.9307 constr: 0.0000
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total cpu time spent up to now is 4.5 secs
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total energy = -173.99179129 Ry
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Harris-Foulkes estimate = -174.00229843 Ry
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estimated scf accuracy < 0.24671231 Ry
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total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.68 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.81E-04, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2902 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6193 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4431 magn: 2.8669 constr: 0.0000
|
|
atom: 4 charge: 5.4419 magn: -2.8676 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -174.02350906 Ry
|
|
Harris-Foulkes estimate = -174.01727447 Ry
|
|
estimated scf accuracy < 0.15185313 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.48 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.42E-04, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3034 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6195 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4441 magn: 2.8602 constr: 0.0000
|
|
atom: 4 charge: 5.4433 magn: -2.8608 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -174.03885381 Ry
|
|
Harris-Foulkes estimate = -174.04164288 Ry
|
|
estimated scf accuracy < 0.09509439 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.39 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3603 magn: -0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.6268 magn: -0.0003 constr: 0.0000
|
|
atom: 3 charge: 5.4623 magn: 2.7846 constr: 0.0000
|
|
atom: 4 charge: 5.4627 magn: -2.7848 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -174.03789035 Ry
|
|
Harris-Foulkes estimate = -174.03970793 Ry
|
|
estimated scf accuracy < 0.06226077 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.35 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-04, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3401 magn: -0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6276 magn: -0.0004 constr: 0.0000
|
|
atom: 3 charge: 5.4709 magn: 2.7417 constr: 0.0000
|
|
atom: 4 charge: 5.4720 magn: -2.7418 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -174.04704628 Ry
|
|
Harris-Foulkes estimate = -174.05328745 Ry
|
|
estimated scf accuracy < 0.06613847 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.05 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3353 magn: 0.0003 constr: 0.0000
|
|
atom: 2 charge: 5.6168 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4700 magn: 2.6827 constr: 0.0000
|
|
atom: 4 charge: 5.4687 magn: -2.6832 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -174.05335318 Ry
|
|
Harris-Foulkes estimate = -174.05247190 Ry
|
|
estimated scf accuracy < 0.00355784 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.09 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-05, avg # of iterations = 3.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3311 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.6127 magn: -0.0003 constr: 0.0000
|
|
atom: 3 charge: 5.4709 magn: 2.6620 constr: 0.0000
|
|
atom: 4 charge: 5.4711 magn: -2.6620 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -174.05435054 Ry
|
|
Harris-Foulkes estimate = -174.05410967 Ry
|
|
estimated scf accuracy < 0.00201606 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.99 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.20E-06, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3236 magn: 0.0004 constr: 0.0000
|
|
atom: 2 charge: 5.6042 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4795 magn: 2.6050 constr: 0.0000
|
|
atom: 4 charge: 5.4786 magn: -2.6052 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -174.05481275 Ry
|
|
Harris-Foulkes estimate = -174.05443187 Ry
|
|
estimated scf accuracy < 0.00095281 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.98 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-06, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3283 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6038 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4800 magn: 2.5920 constr: 0.0000
|
|
atom: 4 charge: 5.4802 magn: -2.5920 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -174.05497264 Ry
|
|
Harris-Foulkes estimate = -174.05516389 Ry
|
|
estimated scf accuracy < 0.00112475 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.94 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-06, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3271 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6018 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4826 magn: 2.5659 constr: 0.0000
|
|
atom: 4 charge: 5.4826 magn: -2.5660 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -174.05516660 Ry
|
|
Harris-Foulkes estimate = -174.05514695 Ry
|
|
estimated scf accuracy < 0.00017605 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.90 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-07, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3258 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.6011 magn: -0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4817 magn: 2.5622 constr: 0.0000
|
|
atom: 4 charge: 5.4817 magn: -2.5624 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
total energy = -174.05522307 Ry
|
|
Harris-Foulkes estimate = -174.05522389 Ry
|
|
estimated scf accuracy < 0.00005899 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-07, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3261 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.6008 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4822 magn: 2.5580 constr: 0.0000
|
|
atom: 4 charge: 5.4822 magn: -2.5581 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -174.05523553 Ry
|
|
Harris-Foulkes estimate = -174.05523442 Ry
|
|
estimated scf accuracy < 0.00000512 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-08, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3260 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.6008 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4821 magn: 2.5578 constr: 0.0000
|
|
atom: 4 charge: 5.4821 magn: -2.5580 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
total energy = -174.05524091 Ry
|
|
Harris-Foulkes estimate = -174.05523998 Ry
|
|
estimated scf accuracy < 0.00000515 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.86 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-08, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3260 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.6009 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4818 magn: 2.5575 constr: 0.0000
|
|
atom: 4 charge: 5.4818 magn: -2.5576 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -174.05524221 Ry
|
|
Harris-Foulkes estimate = -174.05524109 Ry
|
|
estimated scf accuracy < 0.00000162 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.86 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.78E-09, avg # of iterations = 1.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3261 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.6009 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4818 magn: 2.5576 constr: 0.0000
|
|
atom: 4 charge: 5.4818 magn: -2.5576 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
total energy = -174.05524316 Ry
|
|
Harris-Foulkes estimate = -174.05524272 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.12E-10, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3261 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.6009 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4819 magn: 2.5579 constr: 0.0000
|
|
atom: 4 charge: 5.4818 magn: -2.5579 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -174.05524348 Ry
|
|
Harris-Foulkes estimate = -174.05524319 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-10, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3261 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.6009 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4819 magn: 2.5579 constr: 0.0000
|
|
atom: 4 charge: 5.4819 magn: -2.5579 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -174.05524367 Ry
|
|
Harris-Foulkes estimate = -174.05524350 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-10, avg # of iterations = 1.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.3260 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.6009 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4819 magn: 2.5580 constr: 0.0000
|
|
atom: 4 charge: 5.4819 magn: -2.5580 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 10.5 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) = 4.83799 2.23783 7.07582
|
|
spin 1
|
|
eigenvalues:
|
|
0.902 0.902 0.960 0.960 1.114
|
|
eigenvectors:
|
|
0.297 0.509 0.046 0.148 0.000
|
|
0.019 0.110 0.538 0.000 0.333
|
|
0.127 0.002 0.142 0.396 0.333
|
|
0.509 0.297 0.148 0.046 0.000
|
|
0.048 0.081 0.127 0.410 0.333
|
|
occupations:
|
|
0.913 0.009 0.009 0.000 0.019
|
|
0.009 1.004 0.055 0.016 -0.055
|
|
0.009 0.055 1.004 -0.016 -0.055
|
|
0.000 0.016 -0.016 0.913 0.000
|
|
0.019 -0.055 -0.055 0.000 1.004
|
|
spin 2
|
|
eigenvalues:
|
|
0.039 0.039 0.527 0.527 1.107
|
|
eigenvectors:
|
|
0.160 0.086 0.015 0.739 0.000
|
|
0.421 0.082 0.141 0.023 0.333
|
|
0.006 0.497 0.101 0.063 0.333
|
|
0.086 0.160 0.739 0.015 0.000
|
|
0.328 0.175 0.003 0.160 0.333
|
|
occupations:
|
|
0.407 0.086 0.086 0.000 0.172
|
|
0.086 0.475 0.316 0.149 -0.316
|
|
0.086 0.316 0.475 -0.149 -0.316
|
|
0.000 0.149 -0.149 0.407 0.000
|
|
0.172 -0.316 -0.316 0.000 0.475
|
|
atomic mag. moment = 2.600163
|
|
atom 4 Tr[ns(na)] (up, down, total) = 2.23782 4.83799 7.07581
|
|
spin 1
|
|
eigenvalues:
|
|
0.039 0.039 0.527 0.527 1.107
|
|
eigenvectors:
|
|
0.030 0.216 0.001 0.753 0.000
|
|
0.205 0.297 0.128 0.036 0.333
|
|
0.489 0.014 0.118 0.046 0.333
|
|
0.216 0.030 0.753 0.001 0.000
|
|
0.060 0.442 0.000 0.164 0.333
|
|
occupations:
|
|
0.407 0.086 0.086 0.000 0.172
|
|
0.086 0.475 0.316 0.149 -0.316
|
|
0.086 0.316 0.475 -0.149 -0.316
|
|
0.000 0.149 -0.149 0.407 0.000
|
|
0.172 -0.316 -0.316 0.000 0.475
|
|
spin 2
|
|
eigenvalues:
|
|
0.902 0.902 0.960 0.960 1.114
|
|
eigenvectors:
|
|
0.264 0.543 0.047 0.147 0.000
|
|
0.023 0.106 0.538 0.000 0.333
|
|
0.128 0.001 0.139 0.399 0.333
|
|
0.543 0.264 0.147 0.047 0.000
|
|
0.042 0.087 0.130 0.408 0.333
|
|
occupations:
|
|
0.913 0.009 0.009 0.000 0.019
|
|
0.009 1.004 0.055 0.016 -0.055
|
|
0.009 0.055 1.004 -0.016 -0.055
|
|
0.000 0.016 -0.016 0.913 0.000
|
|
0.019 -0.055 -0.055 0.000 1.004
|
|
atomic mag. moment = -2.600169
|
|
N of occupied +U levels = 14.1516299
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
|
|
|
|
-10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006
|
|
7.9538 7.9538 8.2362 9.4792 9.9521 9.9521 11.1194 12.1191
|
|
12.1191 13.2994 13.2994 16.0335
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
|
|
|
|
-10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006
|
|
7.9538 7.9538 8.2362 9.4792 9.9522 9.9522 11.1194 12.1191
|
|
12.1191 13.2994 13.2994 16.0335
|
|
|
|
the Fermi energy is 10.5559 ev
|
|
|
|
! total energy = -174.05524397 Ry
|
|
Harris-Foulkes estimate = -174.05524369 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.66409389 Ry
|
|
hartree contribution = 34.43211405 Ry
|
|
xc contribution = -66.09039495 Ry
|
|
ewald contribution = -130.91621185 Ry
|
|
Hubbard energy = 0.18366180 Ry
|
|
smearing contrib. (-TS) = -0.00031913 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.87 Bohr mag/cell
|
|
|
|
convergence has been achieved in 19 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000400 0.00000400 0.00000400
|
|
atom 2 type 1 force = 0.00001159 0.00001159 0.00001159
|
|
atom 3 type 2 force = -0.16094218 -0.16094218 -0.16094218
|
|
atom 4 type 3 force = 0.16092659 0.16092659 0.16092659
|
|
|
|
Total force = 0.394207 Total SCF correction = 0.000218
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -47.17
|
|
-0.00032065 0.00026701 0.00026701 -47.17 39.28 39.28
|
|
0.00026701 -0.00032065 0.00026701 39.28 -47.17 39.28
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0.00026701 0.00026701 -0.00032065 39.28 39.28 -47.17
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Writing output data file pwscf.save
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init_run : 3.75s CPU 3.77s WALL ( 1 calls)
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electrons : 6.67s CPU 6.68s WALL ( 1 calls)
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forces : 0.27s CPU 0.27s WALL ( 1 calls)
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stress : 1.09s CPU 1.10s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.09s CPU 0.09s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.17s CPU 1.17s WALL ( 19 calls)
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sum_band : 2.63s CPU 2.64s WALL ( 19 calls)
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v_of_rho : 0.87s CPU 0.87s WALL ( 20 calls)
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newd : 1.46s CPU 1.46s WALL ( 20 calls)
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mix_rho : 0.27s CPU 0.28s WALL ( 19 calls)
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Called by c_bands:
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init_us_2 : 0.06s CPU 0.06s WALL ( 104 calls)
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|
regterg : 1.10s CPU 1.09s WALL ( 38 calls)
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Called by *egterg:
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|
h_psi : 0.95s CPU 0.92s WALL ( 117 calls)
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|
s_psi : 0.02s CPU 0.02s WALL ( 139 calls)
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|
g_psi : 0.02s CPU 0.01s WALL ( 77 calls)
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|
rdiaghg : 0.06s CPU 0.08s WALL ( 115 calls)
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Called by h_psi:
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|
add_vuspsi : 0.02s CPU 0.02s WALL ( 117 calls)
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vhpsi : 0.02s CPU 0.02s WALL ( 117 calls)
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General routines
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|
calbec : 0.08s CPU 0.06s WALL ( 452 calls)
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|
fft : 0.76s CPU 0.74s WALL ( 340 calls)
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|
ffts : 0.05s CPU 0.06s WALL ( 78 calls)
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|
fftw : 0.71s CPU 0.75s WALL ( 2102 calls)
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|
interpolate : 0.33s CPU 0.34s WALL ( 78 calls)
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|
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
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Hubbard U routines
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|
new_ns : 0.00s CPU 0.01s WALL ( 19 calls)
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|
vhpsi : 0.02s CPU 0.02s WALL ( 117 calls)
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|
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
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|
stres_hub : 0.10s CPU 0.11s WALL ( 1 calls)
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|
PWSCF : 11.91s CPU 11.95s WALL
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This run was terminated on: 12:45:59 21Apr2013
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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