mirror of https://gitlab.com/QEF/q-e.git
914 lines
35 KiB
Plaintext
914 lines
35 KiB
Plaintext
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Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:45:22
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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_force.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 : 0.1879 (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-09
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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= 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= -0.000004 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 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=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.8
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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) = 4.95724 1.20131 6.15855
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spin 1
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eigenvalues:
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0.986 0.986 0.992 0.992 1.000
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eigenvectors:
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0.131 0.089 0.001 0.779 0.000
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0.014 0.506 0.105 0.042 0.333
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0.456 0.064 0.115 0.032 0.333
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0.089 0.131 0.779 0.001 0.000
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0.310 0.210 0.000 0.146 0.333
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occupations:
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0.991 0.001 0.001 0.000 0.002
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0.001 0.992 0.004 0.002 -0.004
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0.001 0.004 0.992 -0.002 -0.004
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0.000 0.002 -0.002 0.991 0.000
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0.002 -0.004 -0.004 0.000 0.992
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spin 2
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eigenvalues:
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0.164 0.164 0.212 0.330 0.330
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eigenvectors:
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0.244 0.746 0.000 0.002 0.009
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0.002 0.005 0.333 0.648 0.011
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0.007 0.000 0.333 0.245 0.414
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0.746 0.244 0.000 0.009 0.002
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0.002 0.005 0.333 0.096 0.563
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occupations:
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0.166 0.007 0.007 0.000 0.014
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0.007 0.290 -0.039 0.012 0.039
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0.007 -0.039 0.290 -0.012 0.039
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0.000 0.012 -0.012 0.166 0.000
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0.014 0.039 0.039 0.000 0.290
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atomic mag. moment = 3.755924
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atom 4 Tr[ns(na)] (up, down, total) = 1.20125 4.95726 6.15851
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spin 1
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eigenvalues:
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0.164 0.164 0.212 0.330 0.330
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eigenvectors:
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0.273 0.716 0.000 0.002 0.009
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0.002 0.006 0.333 0.653 0.006
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0.007 0.000 0.333 0.223 0.436
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0.716 0.273 0.000 0.009 0.002
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0.002 0.005 0.333 0.113 0.547
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occupations:
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0.166 0.007 0.007 0.000 0.014
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0.007 0.290 -0.039 0.012 0.039
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0.007 -0.039 0.290 -0.012 0.039
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0.000 0.012 -0.012 0.166 0.000
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0.014 0.039 0.039 0.000 0.290
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spin 2
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eigenvalues:
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0.986 0.986 0.992 0.992 1.000
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eigenvectors:
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0.100 0.117 0.009 0.773 0.000
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0.046 0.476 0.121 0.024 0.333
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0.496 0.026 0.094 0.051 0.333
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0.117 0.100 0.773 0.009 0.000
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0.241 0.281 0.002 0.143 0.333
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occupations:
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0.991 0.001 0.001 0.000 0.002
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0.001 0.992 0.004 0.002 -0.004
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0.001 0.004 0.992 -0.002 -0.004
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0.000 0.002 -0.002 0.991 0.000
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0.002 -0.004 -0.004 0.000 0.992
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atomic mag. moment = -3.756016
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N of occupied +U levels = 12.3170634
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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) = 4.95724 1.98965 6.94689
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spin 1
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eigenvalues:
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0.986 0.986 0.992 0.992 1.000
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eigenvectors:
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0.159 0.061 0.017 0.763 0.000
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0.001 0.520 0.090 0.057 0.333
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0.404 0.116 0.127 0.020 0.333
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0.061 0.159 0.763 0.017 0.000
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0.376 0.144 0.003 0.143 0.333
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occupations:
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0.991 0.001 0.001 0.000 0.002
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0.001 0.992 0.004 0.002 -0.004
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0.001 0.004 0.992 -0.002 -0.004
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0.000 0.002 -0.002 0.991 0.000
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0.002 -0.004 -0.004 0.000 0.992
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spin 2
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eigenvalues:
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0.164 0.164 0.330 0.330 1.000
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eigenvectors:
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0.327 0.663 0.002 0.009 0.000
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0.001 0.006 0.657 0.003 0.333
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0.007 0.000 0.204 0.455 0.333
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0.663 0.327 0.009 0.002 0.000
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0.002 0.005 0.129 0.531 0.333
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occupations:
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0.166 0.007 0.007 0.000 0.014
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0.007 0.552 0.224 0.012 -0.224
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0.007 0.224 0.552 -0.012 -0.224
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0.000 0.012 -0.012 0.166 0.000
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0.014 -0.224 -0.224 0.000 0.552
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atomic mag. moment = 2.967585
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atom 4 Tr[ns(na)] (up, down, total) = 1.98961 4.95726 6.94687
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spin 1
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eigenvalues:
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0.164 0.164 0.330 0.330 1.000
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eigenvectors:
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0.382 0.607 0.000 0.011 0.000
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0.001 0.006 0.584 0.076 0.333
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0.007 0.000 0.384 0.275 0.333
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0.607 0.382 0.011 0.000 0.000
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0.003 0.005 0.021 0.639 0.333
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occupations:
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0.166 0.007 0.007 0.000 0.014
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0.007 0.552 0.224 0.012 -0.224
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0.007 0.224 0.552 -0.012 -0.224
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0.000 0.012 -0.012 0.166 0.000
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0.014 -0.224 -0.224 0.000 0.552
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spin 2
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eigenvalues:
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0.986 0.986 0.992 0.992 1.000
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eigenvectors:
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0.078 0.140 0.095 0.688 0.000
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0.082 0.440 0.141 0.004 0.333
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0.515 0.007 0.059 0.086 0.333
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0.140 0.078 0.688 0.095 0.000
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0.186 0.336 0.018 0.127 0.333
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occupations:
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0.991 0.001 0.001 0.000 0.002
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0.001 0.992 0.004 0.002 -0.004
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0.001 0.004 0.992 -0.002 -0.004
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0.000 0.002 -0.002 0.991 0.000
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0.002 -0.004 -0.004 0.000 0.992
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atomic mag. moment = -2.967658
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N of occupied +U levels = 13.8937606
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--- exit write_ns ---
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Magnetic moment per site:
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atom: 1 charge: 5.1836 magn: 0.0000 constr: 0.0000
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atom: 2 charge: 5.4252 magn: 0.0001 constr: 0.0000
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atom: 3 charge: 5.4643 magn: 2.8917 constr: 0.0000
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atom: 4 charge: 5.4642 magn: -2.8918 constr: 0.0000
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total cpu time spent up to now is 5.4 secs
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total energy = -174.18604535 Ry
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Harris-Foulkes estimate = -174.79123784 Ry
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estimated scf accuracy < 2.56513173 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 8.24 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 = 9.16E-03, avg # of iterations = 1.5
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Magnetic moment per site:
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atom: 1 charge: 5.2404 magn: 0.0000 constr: 0.0000
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atom: 2 charge: 5.4949 magn: 0.0002 constr: 0.0000
|
|
atom: 3 charge: 5.4128 magn: 2.9327 constr: 0.0000
|
|
atom: 4 charge: 5.4130 magn: -2.9327 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -174.30056999 Ry
|
|
Harris-Foulkes estimate = -174.33044072 Ry
|
|
estimated scf accuracy < 0.27058696 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.06 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.66E-04, avg # of iterations = 2.8
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2096 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.5314 magn: 0.0003 constr: 0.0000
|
|
atom: 3 charge: 5.4180 magn: 2.9648 constr: 0.0000
|
|
atom: 4 charge: 5.4177 magn: -2.9649 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -174.33844310 Ry
|
|
Harris-Foulkes estimate = -174.33504497 Ry
|
|
estimated scf accuracy < 0.11449333 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.86 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.09E-04, avg # of iterations = 1.2
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2284 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.5616 magn: 0.0003 constr: 0.0000
|
|
atom: 3 charge: 5.4052 magn: 3.0017 constr: 0.0000
|
|
atom: 4 charge: 5.4051 magn: -3.0017 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -174.34928424 Ry
|
|
Harris-Foulkes estimate = -174.34636263 Ry
|
|
estimated scf accuracy < 0.05868962 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.95 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2547 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.5794 magn: 0.0002 constr: 0.0000
|
|
atom: 3 charge: 5.3949 magn: 3.0320 constr: 0.0000
|
|
atom: 4 charge: 5.3950 magn: -3.0319 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -174.35359647 Ry
|
|
Harris-Foulkes estimate = -174.35156451 Ry
|
|
estimated scf accuracy < 0.01541826 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.90 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.51E-05, avg # of iterations = 1.8
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2426 magn: 0.0002 constr: 0.0000
|
|
atom: 2 charge: 5.5793 magn: 0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4015 magn: 3.0271 constr: 0.0000
|
|
atom: 4 charge: 5.4015 magn: -3.0271 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -174.35621602 Ry
|
|
Harris-Foulkes estimate = -174.35650315 Ry
|
|
estimated scf accuracy < 0.00308054 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.83 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-05, avg # of iterations = 2.4
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2462 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.5753 magn: 0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4026 magn: 3.0227 constr: 0.0000
|
|
atom: 4 charge: 5.4026 magn: -3.0227 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -174.35684609 Ry
|
|
Harris-Foulkes estimate = -174.35703636 Ry
|
|
estimated scf accuracy < 0.00138500 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.86 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.95E-06, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2465 magn: 0.0001 constr: 0.0000
|
|
atom: 2 charge: 5.5761 magn: 0.0001 constr: 0.0000
|
|
atom: 3 charge: 5.4026 magn: 3.0224 constr: 0.0000
|
|
atom: 4 charge: 5.4026 magn: -3.0225 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -174.35704157 Ry
|
|
Harris-Foulkes estimate = -174.35701713 Ry
|
|
estimated scf accuracy < 0.00009676 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.85 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.46E-07, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2457 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5756 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4030 magn: 3.0204 constr: 0.0000
|
|
atom: 4 charge: 5.4030 magn: -3.0205 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -174.35709784 Ry
|
|
Harris-Foulkes estimate = -174.35708862 Ry
|
|
estimated scf accuracy < 0.00002283 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.15E-08, avg # of iterations = 2.2
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2454 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4034 magn: 3.0191 constr: 0.0000
|
|
atom: 4 charge: 5.4033 magn: -3.0192 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
total energy = -174.35710342 Ry
|
|
Harris-Foulkes estimate = -174.35710021 Ry
|
|
estimated scf accuracy < 0.00001290 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.61E-08, avg # of iterations = 1.1
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2454 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5751 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4035 magn: 3.0184 constr: 0.0000
|
|
atom: 4 charge: 5.4035 magn: -3.0184 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -174.35710646 Ry
|
|
Harris-Foulkes estimate = -174.35710423 Ry
|
|
estimated scf accuracy < 0.00000204 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.28E-09, avg # of iterations = 2.6
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4035 magn: 3.0180 constr: 0.0000
|
|
atom: 4 charge: 5.4035 magn: -3.0180 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -174.35710831 Ry
|
|
Harris-Foulkes estimate = -174.35710685 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-09, avg # of iterations = 3.1
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4035 magn: 3.0179 constr: 0.0000
|
|
atom: 4 charge: 5.4035 magn: -3.0179 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
total energy = -174.35710932 Ry
|
|
Harris-Foulkes estimate = -174.35710839 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.96E-10, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4036 magn: 3.0175 constr: 0.0000
|
|
atom: 4 charge: 5.4036 magn: -3.0175 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
total energy = -174.35710993 Ry
|
|
Harris-Foulkes estimate = -174.35710933 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-10, avg # of iterations = 1.6
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5751 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4036 magn: 3.0175 constr: 0.0000
|
|
atom: 4 charge: 5.4036 magn: -3.0175 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
total energy = -174.35711031 Ry
|
|
Harris-Foulkes estimate = -174.35710993 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.73E-12, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.2453 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.5752 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.4036 magn: 3.0174 constr: 0.0000
|
|
atom: 4 charge: 5.4036 magn: -3.0174 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 22.2 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) = 4.95171 1.94192 6.89363
|
|
spin 1
|
|
eigenvalues:
|
|
0.987 0.987 0.990 0.994 0.994
|
|
eigenvectors:
|
|
0.262 0.438 0.000 0.051 0.249
|
|
0.029 0.171 0.333 0.462 0.005
|
|
0.196 0.004 0.333 0.159 0.308
|
|
0.438 0.262 0.000 0.249 0.051
|
|
0.075 0.125 0.333 0.079 0.388
|
|
occupations:
|
|
0.989 0.001 0.001 0.000 0.002
|
|
0.001 0.991 -0.001 0.002 0.001
|
|
0.001 -0.001 0.991 -0.002 0.001
|
|
0.000 0.002 -0.002 0.989 0.000
|
|
0.002 0.001 0.001 0.000 0.991
|
|
spin 2
|
|
eigenvalues:
|
|
0.130 0.130 0.345 0.345 0.992
|
|
eigenvectors:
|
|
0.028 0.018 0.040 0.913 0.000
|
|
0.015 0.621 0.017 0.014 0.333
|
|
0.553 0.083 0.028 0.003 0.333
|
|
0.018 0.028 0.913 0.040 0.000
|
|
0.385 0.250 0.001 0.030 0.333
|
|
occupations:
|
|
0.335 0.018 0.018 0.000 0.037
|
|
0.018 0.424 0.284 0.032 -0.284
|
|
0.018 0.284 0.424 -0.032 -0.284
|
|
0.000 0.032 -0.032 0.335 0.000
|
|
0.037 -0.284 -0.284 0.000 0.424
|
|
atomic mag. moment = 3.009787
|
|
atom 4 Tr[ns(na)] (up, down, total) = 1.94192 4.95171 6.89363
|
|
spin 1
|
|
eigenvalues:
|
|
0.130 0.130 0.345 0.345 0.992
|
|
eigenvectors:
|
|
0.027 0.020 0.060 0.894 0.000
|
|
0.022 0.614 0.016 0.015 0.333
|
|
0.567 0.069 0.029 0.002 0.333
|
|
0.020 0.027 0.894 0.060 0.000
|
|
0.365 0.271 0.002 0.029 0.333
|
|
occupations:
|
|
0.335 0.018 0.018 0.000 0.037
|
|
0.018 0.424 0.284 0.032 -0.284
|
|
0.018 0.284 0.424 -0.032 -0.284
|
|
0.000 0.032 -0.032 0.335 0.000
|
|
0.037 -0.284 -0.284 0.000 0.424
|
|
spin 2
|
|
eigenvalues:
|
|
0.987 0.987 0.990 0.994 0.994
|
|
eigenvectors:
|
|
0.270 0.430 0.000 0.058 0.242
|
|
0.027 0.173 0.333 0.464 0.002
|
|
0.196 0.004 0.333 0.146 0.321
|
|
0.430 0.270 0.000 0.242 0.058
|
|
0.077 0.123 0.333 0.090 0.377
|
|
occupations:
|
|
0.989 0.001 0.001 0.000 0.002
|
|
0.001 0.991 -0.001 0.002 0.001
|
|
0.001 -0.001 0.991 -0.002 0.001
|
|
0.000 0.002 -0.002 0.989 0.000
|
|
0.002 0.001 0.001 0.000 0.991
|
|
atomic mag. moment = -3.009787
|
|
N of occupied +U levels = 13.7872644
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-11.1248 -6.1210 0.3144 1.4045 1.4045 4.6819 4.6819 7.1317
|
|
7.2022 7.2022 7.8852 9.3139 9.7408 9.7408 10.8372 11.8145
|
|
11.8145 12.8076 12.8076 15.9708
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-10.7534 -5.6560 0.4964 1.9148 2.7428 4.7384 4.9826 5.1443
|
|
5.8428 6.7548 7.0426 8.4920 9.1241 9.5992 11.6066 11.7491
|
|
12.3100 12.8910 17.0318 17.2642
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-10.7395 -5.6254 0.2854 1.9206 2.7931 4.8778 4.9808 5.1444
|
|
5.7796 6.8321 7.2543 8.5125 9.3543 9.3601 11.6445 11.8631
|
|
12.5792 12.9855 15.5103 16.6922
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-11.1643 -6.2050 1.1182 1.4278 1.4278 4.6921 4.6921 6.0449
|
|
6.9851 6.9851 7.3866 9.1313 10.0954 10.0954 11.7970 11.7970
|
|
12.5813 12.5813 13.1209 14.7930
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-11.1248 -6.1210 0.3144 1.4045 1.4045 4.6819 4.6819 7.1317
|
|
7.2022 7.2022 7.8852 9.3139 9.7408 9.7408 10.8372 11.8145
|
|
11.8145 12.8076 12.8076 15.9708
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-10.7534 -5.6560 0.4964 1.9148 2.7428 4.7384 4.9826 5.1443
|
|
5.8428 6.7548 7.0426 8.4920 9.1241 9.5992 11.6066 11.7491
|
|
12.3100 12.8910 17.0318 17.2642
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-10.7395 -5.6254 0.2854 1.9206 2.7931 4.8778 4.9808 5.1444
|
|
5.7796 6.8321 7.2543 8.5125 9.3543 9.3601 11.6445 11.8631
|
|
12.5792 12.9855 15.5103 16.6922
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-11.1643 -6.2049 1.1182 1.4278 1.4278 4.6921 4.6921 6.0449
|
|
6.9851 6.9851 7.3866 9.1313 10.0954 10.0954 11.7970 11.7970
|
|
12.5813 12.5813 13.1209 14.7930
|
|
|
|
the Fermi energy is 10.4744 ev
|
|
|
|
! total energy = -174.35711099 Ry
|
|
Harris-Foulkes estimate = -174.35711031 Ry
|
|
estimated scf accuracy < 7.1E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.12517498 Ry
|
|
hartree contribution = 33.36687165 Ry
|
|
xc contribution = -65.91454662 Ry
|
|
ewald contribution = -130.91621185 Ry
|
|
Hubbard energy = 0.23195199 Ry
|
|
smearing contrib. (-TS) = -0.00000118 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 6.84 Bohr mag/cell
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000040 0.00000040 0.00000040
|
|
atom 2 type 1 force = -0.00000101 -0.00000101 -0.00000101
|
|
atom 3 type 2 force = -0.14189797 -0.14189797 -0.14189797
|
|
atom 4 type 3 force = 0.14189858 0.14189858 0.14189858
|
|
|
|
Total force = 0.347578 Total SCF correction = 0.000021
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 44.52
|
|
0.00030264 -0.00079819 -0.00079819 44.52 -117.42 -117.42
|
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-0.00079819 0.00030264 -0.00079819 -117.42 44.52 -117.42
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-0.00079819 -0.00079819 0.00030264 -117.42 -117.42 44.52
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Writing output data file pwscf.save
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init_run : 4.10s CPU 4.11s WALL ( 1 calls)
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electrons : 17.84s CPU 17.99s WALL ( 1 calls)
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forces : 0.56s CPU 0.56s WALL ( 1 calls)
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stress : 3.00s CPU 3.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.24s CPU 0.24s WALL ( 1 calls)
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potinit : 0.10s CPU 0.10s WALL ( 1 calls)
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Called by electrons:
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c_bands : 9.04s CPU 9.06s WALL ( 16 calls)
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sum_band : 5.34s CPU 5.39s WALL ( 16 calls)
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v_of_rho : 0.73s CPU 0.72s WALL ( 17 calls)
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newd : 2.33s CPU 2.38s WALL ( 17 calls)
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mix_rho : 0.29s CPU 0.30s WALL ( 16 calls)
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Called by c_bands:
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init_us_2 : 0.40s CPU 0.40s WALL ( 368 calls)
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cegterg : 8.50s CPU 8.51s WALL ( 128 calls)
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Called by *egterg:
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h_psi : 6.94s CPU 7.00s WALL ( 429 calls)
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s_psi : 0.28s CPU 0.30s WALL ( 517 calls)
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g_psi : 0.13s CPU 0.11s WALL ( 293 calls)
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cdiaghg : 0.46s CPU 0.44s WALL ( 421 calls)
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Called by h_psi:
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add_vuspsi : 0.25s CPU 0.28s WALL ( 429 calls)
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vhpsi : 0.18s CPU 0.19s WALL ( 429 calls)
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General routines
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calbec : 0.78s CPU 0.75s WALL ( 1658 calls)
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fft : 0.62s CPU 0.62s WALL ( 289 calls)
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ffts : 0.02s CPU 0.05s WALL ( 66 calls)
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|
fftw : 5.50s CPU 5.60s WALL ( 14640 calls)
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|
interpolate : 0.26s CPU 0.28s WALL ( 66 calls)
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|
davcio : 0.00s CPU 0.00s WALL ( 24 calls)
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Hubbard U routines
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|
new_ns : 0.06s CPU 0.07s WALL ( 16 calls)
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vhpsi : 0.18s CPU 0.19s WALL ( 429 calls)
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force_hub : 0.10s CPU 0.10s WALL ( 1 calls)
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stres_hub : 1.10s CPU 1.10s WALL ( 1 calls)
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PWSCF : 25.64s CPU 25.82s WALL
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This run was terminated on: 12:45:47 21Apr2013
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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