mirror of https://gitlab.com/QEF/q-e.git
686 lines
26 KiB
Plaintext
686 lines
26 KiB
Plaintext
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Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:21
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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-noU.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1061 539 163 17255 6111 1081
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Generating pointlists ...
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
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new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
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bravais-lattice index = 0
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lattice parameter (alat) = 8.1900 a.u.
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unit-cell volume = 274.6766 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 28.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 1.000000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 1.000000 0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.500000 -0.500000 1.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( 1.500000 -0.500000 -0.500000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Fe read from file:
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/home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Fe read from file:
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/home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O1 6.00 1.00000 O ( 1.00)
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Fe1 8.00 1.00000 Fe( 1.00)
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Fe2 8.00 1.00000 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O1 0.000
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Fe1 0.500
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Fe2 -0.500
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Fe1 2 0.0000 0.0000 0.0000 0.0000
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Fe2 2 0.0000 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
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3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
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4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
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number of k points= 8 gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
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k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
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Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20)
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Atomic wavefunctions 0.24 Mb ( 780, 20)
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NL pseudopotentials 0.62 Mb ( 780, 52)
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Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
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Each G-vector array 0.13 Mb ( 17255)
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G-vector shells 0.00 Mb ( 342)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.95 Mb ( 780, 80)
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Each subspace H/S matrix 0.10 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20)
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Arrays for rho mixing 15.26 Mb ( 125000, 8)
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Check: negative/imaginary core charge= -0.000003 0.000000
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Initial potential from superposition of free atoms
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starting charge 27.99905, renormalised to 28.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 2) = 0.00000001
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alpha( 2) = 0.00000000
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U( 3) = 0.00000001
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alpha( 3) = 0.00000000
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atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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spin 2
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atomic mag. moment = 4.000000
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atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
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spin 1
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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spin 2
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atomic mag. moment = -4.000000
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N of occupied +U levels = 12.0000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 20 randomized atomic wfcs
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total cpu time spent up to now is 4.1 secs
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per-process dynamical memory: 40.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.2
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--- enter write_ns ---
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LDA+U parameters:
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U( 2) = 0.00000001
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alpha( 2) = 0.00000000
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U( 3) = 0.00000001
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alpha( 3) = 0.00000000
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atom 3 Tr[ns(na)] (up, down, total) = 4.96671 1.45673 6.42344
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spin 1
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eigenvalues:
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0.987 0.987 0.997 0.997 0.998
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eigenvectors:
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0.321 0.597 0.031 0.052 0.000
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0.009 0.046 0.601 0.011 0.333
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0.054 0.001 0.089 0.523 0.333
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0.597 0.321 0.052 0.031 0.000
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0.019 0.036 0.228 0.384 0.333
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occupations:
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0.988 0.001 0.001 0.000 0.002
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0.001 0.997 0.001 0.002 -0.001
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0.001 0.001 0.997 -0.002 -0.001
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0.000 0.002 -0.002 0.988 0.000
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0.002 -0.001 -0.001 0.000 0.997
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spin 2
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eigenvalues:
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0.200 0.200 0.335 0.335 0.387
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eigenvectors:
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0.194 0.801 0.005 0.000 0.000
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0.001 0.002 0.114 0.549 0.333
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0.003 0.000 0.224 0.439 0.333
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0.801 0.194 0.000 0.005 0.000
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0.001 0.003 0.657 0.006 0.333
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occupations:
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0.201 -0.004 -0.004 0.000 -0.008
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-0.004 0.352 0.017 -0.007 -0.017
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-0.004 0.017 0.352 0.007 -0.017
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0.000 -0.007 0.007 0.201 0.000
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-0.008 -0.017 -0.017 0.000 0.352
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atomic mag. moment = 3.509985
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atom 4 Tr[ns(na)] (up, down, total) = 1.45701 4.96653 6.42354
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spin 1
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eigenvalues:
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0.200 0.200 0.335 0.335 0.387
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eigenvectors:
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0.125 0.869 0.005 0.000 0.000
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0.001 0.002 0.163 0.500 0.333
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0.003 0.000 0.169 0.494 0.333
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0.869 0.125 0.000 0.005 0.000
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0.000 0.003 0.663 0.000 0.333
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occupations:
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0.201 -0.004 -0.004 0.000 -0.008
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-0.004 0.352 0.017 -0.007 -0.017
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-0.004 0.017 0.352 0.007 -0.017
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0.000 -0.007 0.007 0.201 0.000
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-0.008 -0.017 -0.017 0.000 0.352
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spin 2
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eigenvalues:
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0.987 0.987 0.997 0.997 0.998
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eigenvectors:
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0.278 0.641 0.025 0.056 0.000
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0.011 0.043 0.610 0.003 0.333
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0.054 0.000 0.121 0.492 0.333
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0.641 0.278 0.056 0.025 0.000
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0.016 0.038 0.188 0.424 0.333
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occupations:
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0.988 0.001 0.001 0.000 0.002
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0.001 0.997 0.001 0.002 -0.001
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0.001 0.001 0.997 -0.002 -0.001
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0.000 0.002 -0.002 0.988 0.000
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0.002 -0.001 -0.001 0.000 0.997
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atomic mag. moment = -3.509523
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N of occupied +U levels = 12.8469803
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--- exit write_ns ---
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Magnetic moment per site:
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atom: 1 charge: 5.7541 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.7541 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.7332 magn: 3.0953 constr: 0.0000
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atom: 4 charge: 5.7330 magn: -3.0952 constr: 0.0000
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total cpu time spent up to now is 5.3 secs
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total energy = -174.40657174 Ry
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Harris-Foulkes estimate = -175.24220324 Ry
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estimated scf accuracy < 1.85501351 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 7.81 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.63E-03, avg # of iterations = 2.1
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Magnetic moment per site:
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atom: 1 charge: 5.7305 magn: -0.0002 constr: 0.0000
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atom: 2 charge: 5.7305 magn: -0.0002 constr: 0.0000
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atom: 3 charge: 5.7521 magn: 3.1081 constr: 0.0000
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atom: 4 charge: 5.7530 magn: -3.1066 constr: 0.0000
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total cpu time spent up to now is 6.4 secs
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total energy = -174.79966555 Ry
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Harris-Foulkes estimate = -174.82972373 Ry
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estimated scf accuracy < 0.11307297 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 6.80 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.04E-04, avg # of iterations = 3.0
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Magnetic moment per site:
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atom: 1 charge: 5.8100 magn: 0.0001 constr: 0.0000
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atom: 2 charge: 5.8100 magn: 0.0001 constr: 0.0000
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atom: 3 charge: 5.7092 magn: 3.2194 constr: 0.0000
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atom: 4 charge: 5.6941 magn: -3.2327 constr: 0.0000
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total cpu time spent up to now is 7.5 secs
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total energy = -174.82183181 Ry
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Harris-Foulkes estimate = -174.81950450 Ry
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estimated scf accuracy < 0.01949884 Ry
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total magnetization = -0.02 Bohr mag/cell
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absolute magnetization = 7.04 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.96E-05, avg # of iterations = 2.5
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Magnetic moment per site:
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atom: 1 charge: 5.8156 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.8156 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.6957 magn: 3.2395 constr: 0.0000
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atom: 4 charge: 5.7020 magn: -3.2334 constr: 0.0000
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total cpu time spent up to now is 8.6 secs
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total energy = -174.82053471 Ry
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Harris-Foulkes estimate = -174.82655002 Ry
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estimated scf accuracy < 0.07598372 Ry
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total magnetization = 0.45 Bohr mag/cell
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absolute magnetization = 7.04 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.96E-05, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 5.8122 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.8122 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.7054 magn: 3.2438 constr: 0.0000
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atom: 4 charge: 5.7051 magn: -3.2449 constr: 0.0000
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total cpu time spent up to now is 9.6 secs
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total energy = -174.82361011 Ry
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Harris-Foulkes estimate = -174.82487248 Ry
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estimated scf accuracy < 0.01660723 Ry
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total magnetization = -0.21 Bohr mag/cell
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absolute magnetization = 7.05 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.93E-05, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 5.8187 magn: -0.0001 constr: 0.0000
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atom: 2 charge: 5.8187 magn: -0.0001 constr: 0.0000
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atom: 3 charge: 5.7024 magn: 3.2662 constr: 0.0000
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atom: 4 charge: 5.7028 magn: -3.2658 constr: 0.0000
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total cpu time spent up to now is 10.6 secs
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total energy = -174.82453028 Ry
|
|
Harris-Foulkes estimate = -174.82438221 Ry
|
|
estimated scf accuracy < 0.00045167 Ry
|
|
|
|
total magnetization = 0.02 Bohr mag/cell
|
|
absolute magnetization = 7.07 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-06, avg # of iterations = 2.8
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8170 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8170 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.7015 magn: 3.2760 constr: 0.0000
|
|
atom: 4 charge: 5.7012 magn: -3.2763 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -174.82463916 Ry
|
|
Harris-Foulkes estimate = -174.82462430 Ry
|
|
estimated scf accuracy < 0.00006089 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 7.08 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-07, avg # of iterations = 3.2
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8160 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8160 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.7019 magn: 3.2779 constr: 0.0000
|
|
atom: 4 charge: 5.7019 magn: -3.2778 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -174.82465390 Ry
|
|
Harris-Foulkes estimate = -174.82465845 Ry
|
|
estimated scf accuracy < 0.00007695 Ry
|
|
|
|
total magnetization = 0.01 Bohr mag/cell
|
|
absolute magnetization = 7.09 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-07, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 5.8164 magn: 0.0000 constr: 0.0000
|
|
atom: 2 charge: 5.8164 magn: 0.0000 constr: 0.0000
|
|
atom: 3 charge: 5.7019 magn: 3.2791 constr: 0.0000
|
|
atom: 4 charge: 5.7017 magn: -3.2793 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
U( 3) = 0.00000001
|
|
alpha( 3) = 0.00000000
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.97023 1.96875 6.93898
|
|
spin 1
|
|
eigenvalues:
|
|
0.986 0.986 0.999 0.999 1.000
|
|
eigenvectors:
|
|
0.189 0.791 0.010 0.010 0.000
|
|
0.004 0.009 0.613 0.040 0.333
|
|
0.013 0.000 0.048 0.605 0.333
|
|
0.791 0.189 0.010 0.010 0.000
|
|
0.003 0.011 0.319 0.334 0.333
|
|
occupations:
|
|
0.986 0.001 0.001 0.000 0.002
|
|
0.001 0.999 0.000 0.001 0.000
|
|
0.001 0.000 0.999 -0.001 0.000
|
|
0.000 0.001 -0.001 0.986 0.000
|
|
0.002 0.000 0.000 0.000 0.999
|
|
spin 2
|
|
eigenvalues:
|
|
0.330 0.330 0.431 0.439 0.439
|
|
eigenvectors:
|
|
0.020 0.846 0.000 0.093 0.042
|
|
0.078 0.012 0.333 0.003 0.575
|
|
0.055 0.035 0.333 0.465 0.112
|
|
0.846 0.020 0.000 0.042 0.093
|
|
0.002 0.087 0.333 0.398 0.179
|
|
occupations:
|
|
0.345 -0.015 -0.015 0.000 -0.030
|
|
-0.015 0.427 0.002 -0.026 -0.002
|
|
-0.015 0.002 0.427 0.026 -0.002
|
|
0.000 -0.026 0.026 0.345 0.000
|
|
-0.030 -0.002 -0.002 0.000 0.427
|
|
atomic mag. moment = 3.001488
|
|
atom 4 Tr[ns(na)] (up, down, total) = 1.96849 4.97023 6.93873
|
|
spin 1
|
|
eigenvalues:
|
|
0.330 0.330 0.431 0.439 0.439
|
|
eigenvectors:
|
|
0.086 0.779 0.000 0.098 0.036
|
|
0.086 0.004 0.333 0.000 0.577
|
|
0.039 0.050 0.333 0.443 0.134
|
|
0.779 0.086 0.000 0.036 0.098
|
|
0.009 0.081 0.333 0.422 0.155
|
|
occupations:
|
|
0.345 -0.015 -0.015 0.000 -0.030
|
|
-0.015 0.426 0.002 -0.026 -0.002
|
|
-0.015 0.002 0.426 0.026 -0.002
|
|
0.000 -0.026 0.026 0.345 0.000
|
|
-0.030 -0.002 -0.002 0.000 0.426
|
|
spin 2
|
|
eigenvalues:
|
|
0.986 0.986 1.000 1.000 1.000
|
|
eigenvectors:
|
|
0.209 0.770 0.012 0.008 0.000
|
|
0.004 0.010 0.570 0.083 0.333
|
|
0.013 0.000 0.016 0.637 0.333
|
|
0.770 0.209 0.008 0.012 0.000
|
|
0.003 0.011 0.393 0.260 0.333
|
|
occupations:
|
|
0.986 0.001 0.001 0.000 0.002
|
|
0.001 0.999 0.000 0.001 0.000
|
|
0.001 0.000 0.999 -0.001 0.000
|
|
0.000 0.001 -0.001 0.986 0.000
|
|
0.002 0.000 0.000 0.000 0.999
|
|
atomic mag. moment = -3.001738
|
|
N of occupied +U levels = 13.8777079
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5985 7.5985
|
|
7.7789 7.7789 8.0645 8.9388 8.9388 11.0564 11.0564 11.2568
|
|
11.5022 12.8926 12.8926 15.3687
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-7.7720 -7.7526 3.6502 3.9122 4.7743 5.3275 5.3830 6.0694
|
|
7.7221 8.2487 8.6482 9.6399 9.8405 10.4286 11.7000 11.8240
|
|
12.6006 12.6274 17.2950 17.6034
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.7632 -7.7516 2.7891 4.0514 5.1677 5.1901 6.4310 6.4436
|
|
7.1586 8.2371 8.5577 9.3830 9.6069 10.7260 11.7102 11.8177
|
|
13.0234 13.0936 15.3293 16.7014
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.4157 -8.3818 4.4370 4.8295 5.5353 5.5353 6.5033 6.5033
|
|
7.8494 7.8494 8.2979 9.9325 9.9325 10.9592 10.9720 10.9720
|
|
12.4952 12.4952 13.9938 14.2623
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
|
|
|
-8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5984 7.5984
|
|
7.7789 7.7789 8.0650 8.9390 8.9390 11.0563 11.0563 11.2567
|
|
11.5021 12.8924 12.8924 15.3687
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
|
|
|
-7.7720 -7.7526 3.6501 3.9123 4.7743 5.3275 5.3831 6.0693
|
|
7.7224 8.2487 8.6484 9.6401 9.8408 10.4285 11.6999 11.8239
|
|
12.6004 12.6272 17.2951 17.6032
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
|
|
|
-7.7632 -7.7516 2.7891 4.0514 5.1678 5.1901 6.4310 6.4436
|
|
7.1588 8.2371 8.5580 9.3832 9.6070 10.7259 11.7101 11.8175
|
|
13.0232 13.0934 15.3293 16.7014
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
|
|
|
-8.4158 -8.3817 4.4369 4.8296 5.5352 5.5352 6.5034 6.5034
|
|
7.8495 7.8495 8.2984 9.9326 9.9326 10.9590 10.9719 10.9719
|
|
12.4950 12.4950 13.9935 14.2627
|
|
|
|
the Fermi energy is 10.9763 ev
|
|
|
|
! total energy = -174.82465698 Ry
|
|
Harris-Foulkes estimate = -174.82465696 Ry
|
|
estimated scf accuracy < 0.00000084 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.56010501 Ry
|
|
hartree contribution = 27.86327621 Ry
|
|
xc contribution = -65.73556056 Ry
|
|
ewald contribution = -137.50929535 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
smearing contrib. (-TS) = -0.00318230 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.09 Bohr mag/cell
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 4.05s CPU 4.06s WALL ( 1 calls)
|
|
electrons : 9.86s CPU 9.93s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.24s CPU 0.24s WALL ( 1 calls)
|
|
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.85s CPU 4.85s WALL ( 9 calls)
|
|
sum_band : 3.05s CPU 3.07s WALL ( 9 calls)
|
|
v_of_rho : 0.43s CPU 0.42s WALL ( 10 calls)
|
|
newd : 1.40s CPU 1.42s WALL ( 10 calls)
|
|
mix_rho : 0.14s CPU 0.14s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.20s CPU 0.17s WALL ( 160 calls)
|
|
cegterg : 4.53s CPU 4.54s WALL ( 72 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.85s CPU 3.84s WALL ( 231 calls)
|
|
s_psi : 0.16s CPU 0.14s WALL ( 239 calls)
|
|
g_psi : 0.05s CPU 0.06s WALL ( 151 calls)
|
|
cdiaghg : 0.22s CPU 0.22s WALL ( 223 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.17s CPU 0.15s WALL ( 231 calls)
|
|
vhpsi : 0.09s CPU 0.10s WALL ( 231 calls)
|
|
|
|
General routines
|
|
calbec : 0.34s CPU 0.32s WALL ( 614 calls)
|
|
fft : 0.35s CPU 0.35s WALL ( 160 calls)
|
|
ffts : 0.02s CPU 0.03s WALL ( 38 calls)
|
|
fftw : 3.03s CPU 3.06s WALL ( 8220 calls)
|
|
interpolate : 0.16s CPU 0.16s WALL ( 38 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.03s CPU 0.04s WALL ( 9 calls)
|
|
vhpsi : 0.09s CPU 0.10s WALL ( 231 calls)
|
|
|
|
PWSCF : 14.03s CPU 14.13s WALL
|
|
|
|
|
|
This run was terminated on: 12:46:35 21Apr2013
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|