mirror of https://gitlab.com/QEF/q-e.git
3556 lines
117 KiB
Plaintext
3556 lines
117 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 30Nov2019 at 10: 5:49
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Reading input from Fe.scf.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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
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This is a supercell, fractional translations are disabled
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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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 777 385 121 16375 5743 949
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bravais-lattice index = 0
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 141.9916 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 360.0000 Ry
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convergence threshold = 1.0E-14
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 5.217000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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../../pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
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MD5 check sum: f9af58635850a145d9bd408d58feeb93
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Pseudo is Ultrasoft + core correction, Zval = 16.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1191 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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Fe 16.00 55.84500 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Fe 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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Fe 2 2.0000 0.0000 0.0000 0.0000
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48 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 0 1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( 0 0 1 )
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( 0 -1 0 )
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( 1 0 0 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 0 -1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 0 1 )
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( 0 1 0 )
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( -1 0 0 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 1 0 0 )
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( 0 0 -1 )
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( 0 1 0 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 0 0 )
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( 0 0 1 )
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( 0 -1 0 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 1 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 0 0 -1 )
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( 1 0 0 )
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( 0 -1 0 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 0 1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( 0 -1 0 )
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( 0 0 -1 )
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( 1 0 0 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 -1 0 )
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( 0 0 1 )
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( -1 0 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 0 1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( -1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( 0 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 0 0 -1 )
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( 0 1 0 )
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( -1 0 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 0 1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 0 -1 )
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( 0 -1 0 )
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( 1 0 0 )
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cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(38) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(39) = ( -1 0 0 )
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( 0 0 1 )
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( 0 -1 0 )
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cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
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cryst. s(40) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 1 0 )
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cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
|
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( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( 0 0 1 )
|
|
( -1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 0 -1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 1 0 )
|
|
( 0 0 -1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( 0 -1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
|
|
|
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222
|
|
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222
|
|
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
|
|
|
|
Dense grid: 16375 G-vectors FFT dimensions: ( 32, 32, 32)
|
|
|
|
Smooth grid: 5743 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.22 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 1.99 MB
|
|
|
|
Dynamical RAM for U proj.: 0.11 MB
|
|
|
|
Dynamical RAM for U proj. (w. buff.): 0.99 MB
|
|
|
|
Dynamical RAM for str. fact: 0.25 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.40 MB
|
|
|
|
Dynamical RAM for qrad: 1.26 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 3.00 MB
|
|
|
|
Dynamical RAM for rhoin: 1.00 MB
|
|
|
|
Dynamical RAM for rho*nmix: 8.00 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.98 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.29 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.01 MB
|
|
|
|
Dynamical RAM for psi: 0.88 MB
|
|
|
|
Dynamical RAM for hpsi: 0.88 MB
|
|
|
|
Dynamical RAM for spsi: 0.88 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.59 MB
|
|
|
|
Dynamical RAM for addusdens: 47.22 MB
|
|
|
|
Dynamical RAM for addusforce: 47.74 MB
|
|
|
|
Dynamical RAM for addusstress: 50.60 MB
|
|
|
|
Estimated static dynamical RAM per process > 19.87 MB
|
|
|
|
Estimated max dynamical RAM per process > 70.47 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
|
|
|
|
Check: negative core charge= -0.000130
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 31.99912, renormalised to 32.00000
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1176
|
|
-------
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.200 0.200 0.200 0.200 0.200
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.200 0.000 0.000 0.000 0.000
|
|
0.000 0.200 0.000 0.000 0.000
|
|
0.000 0.000 0.200 0.000 0.000
|
|
0.000 0.000 0.000 0.200 0.000
|
|
0.000 0.000 0.000 0.000 0.200
|
|
atomic mag. moment = 4.000000
|
|
atom 2 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.200 0.200 0.200 0.200 0.200
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.200 0.000 0.000 0.000 0.000
|
|
0.000 0.200 0.000 0.000 0.000
|
|
0.000 0.000 0.200 0.000 0.000
|
|
0.000 0.000 0.000 0.200 0.000
|
|
0.000 0.000 0.000 0.000 0.200
|
|
atomic mag. moment = 4.000000
|
|
N of occupied +U levels = 12.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs are 26 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.97652 1.75258 6.72910
|
|
spin 1
|
|
eigenvalues:
|
|
0.994 0.994 0.994 0.997 0.997
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.100 0.900
|
|
0.086 0.109 0.805 0.000 0.000
|
|
0.349 0.456 0.195 0.000 0.000
|
|
0.000 0.000 0.000 0.900 0.100
|
|
0.565 0.435 0.000 0.000 0.000
|
|
occupations:
|
|
0.997 0.000 0.000 0.000 0.000
|
|
0.000 0.994 0.000 0.000 0.000
|
|
0.000 0.000 0.994 0.000 0.000
|
|
0.000 0.000 0.000 0.997 0.000
|
|
0.000 0.000 0.000 0.000 0.994
|
|
spin 2
|
|
eigenvalues:
|
|
0.346 0.346 0.346 0.357 0.357
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.159 0.841
|
|
0.087 0.127 0.786 0.000 0.000
|
|
0.323 0.463 0.214 0.000 0.000
|
|
0.000 0.000 0.000 0.841 0.159
|
|
0.590 0.410 0.000 0.000 0.000
|
|
occupations:
|
|
0.357 0.000 0.000 0.000 0.000
|
|
0.000 0.346 0.000 0.000 0.000
|
|
0.000 0.000 0.346 0.000 0.000
|
|
0.000 0.000 0.000 0.357 0.000
|
|
0.000 0.000 0.000 0.000 0.346
|
|
atomic mag. moment = 3.223938
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.97664 1.75232 6.72896
|
|
spin 1
|
|
eigenvalues:
|
|
0.994 0.994 0.994 0.997 0.997
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.062 0.938
|
|
0.091 0.094 0.816 0.000 0.000
|
|
0.382 0.434 0.184 0.000 0.000
|
|
0.000 0.000 0.000 0.938 0.062
|
|
0.527 0.473 0.000 0.000 0.000
|
|
occupations:
|
|
0.997 0.000 0.000 0.000 0.000
|
|
0.000 0.994 0.000 0.000 0.000
|
|
0.000 0.000 0.994 0.000 0.000
|
|
0.000 0.000 0.000 0.997 0.000
|
|
0.000 0.000 0.000 0.000 0.994
|
|
spin 2
|
|
eigenvalues:
|
|
0.346 0.346 0.346 0.357 0.357
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.190 0.810
|
|
0.084 0.103 0.813 0.000 0.000
|
|
0.344 0.469 0.187 0.000 0.000
|
|
0.000 0.000 0.000 0.810 0.190
|
|
0.572 0.428 0.000 0.000 0.000
|
|
occupations:
|
|
0.357 0.000 0.000 0.000 0.000
|
|
0.000 0.346 0.000 0.000 0.000
|
|
0.000 0.000 0.346 0.000 0.000
|
|
0.000 0.000 0.000 0.357 0.000
|
|
0.000 0.000 0.000 0.000 0.346
|
|
atomic mag. moment = 3.224318
|
|
N of occupied +U levels = 13.458065
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1707
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -507.87511126 Ry
|
|
Harris-Foulkes estimate = -507.50925182 Ry
|
|
estimated scf accuracy < 1.08210010 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.26 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.38E-03, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.96591 2.10323 7.06913
|
|
spin 1
|
|
eigenvalues:
|
|
0.989 0.989 0.996 0.996 0.996
|
|
eigenvectors:
|
|
0.066 0.934 0.000 0.000 0.000
|
|
0.000 0.000 0.105 0.379 0.517
|
|
0.000 0.000 0.370 0.199 0.430
|
|
0.934 0.066 0.000 0.000 0.000
|
|
0.000 0.000 0.525 0.422 0.053
|
|
occupations:
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.996 0.000 0.000 0.000
|
|
0.000 0.000 0.996 0.000 0.000
|
|
0.000 0.000 0.000 0.989 0.000
|
|
0.000 0.000 0.000 0.000 0.996
|
|
spin 2
|
|
eigenvalues:
|
|
0.395 0.395 0.438 0.438 0.438
|
|
eigenvectors:
|
|
0.061 0.939 0.000 0.000 0.000
|
|
0.000 0.000 0.094 0.151 0.755
|
|
0.000 0.000 0.355 0.401 0.244
|
|
0.939 0.061 0.000 0.000 0.000
|
|
0.000 0.000 0.550 0.448 0.001
|
|
occupations:
|
|
0.395 0.000 0.000 0.000 0.000
|
|
0.000 0.438 0.000 0.000 0.000
|
|
0.000 0.000 0.438 0.000 0.000
|
|
0.000 0.000 0.000 0.395 0.000
|
|
0.000 0.000 0.000 0.000 0.438
|
|
atomic mag. moment = 2.862682
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.96591 2.10211 7.06802
|
|
spin 1
|
|
eigenvalues:
|
|
0.989 0.989 0.996 0.996 0.996
|
|
eigenvectors:
|
|
0.041 0.959 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.240 0.668
|
|
0.000 0.000 0.340 0.339 0.320
|
|
0.959 0.041 0.000 0.000 0.000
|
|
0.000 0.000 0.568 0.421 0.012
|
|
occupations:
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.996 0.000 0.000 0.000
|
|
0.000 0.000 0.996 0.000 0.000
|
|
0.000 0.000 0.000 0.989 0.000
|
|
0.000 0.000 0.000 0.000 0.996
|
|
spin 2
|
|
eigenvalues:
|
|
0.395 0.395 0.437 0.437 0.437
|
|
eigenvectors:
|
|
0.074 0.926 0.000 0.000 0.000
|
|
0.000 0.000 0.090 0.105 0.806
|
|
0.000 0.000 0.350 0.456 0.194
|
|
0.926 0.074 0.000 0.000 0.000
|
|
0.000 0.000 0.560 0.439 0.000
|
|
occupations:
|
|
0.395 0.000 0.000 0.000 0.000
|
|
0.000 0.437 0.000 0.000 0.000
|
|
0.000 0.000 0.437 0.000 0.000
|
|
0.000 0.000 0.000 0.395 0.000
|
|
0.000 0.000 0.000 0.000 0.437
|
|
atomic mag. moment = 2.863795
|
|
N of occupied +U levels = 14.137151
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1801
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -508.34753290 Ry
|
|
Harris-Foulkes estimate = -507.93971280 Ry
|
|
estimated scf accuracy < 0.65138788 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 6.40 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.04E-03, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.91760 2.26231 7.17991
|
|
spin 1
|
|
eigenvalues:
|
|
0.982 0.982 0.982 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.042 0.958
|
|
0.091 0.112 0.796 0.000 0.000
|
|
0.360 0.436 0.204 0.000 0.000
|
|
0.000 0.000 0.000 0.958 0.042
|
|
0.548 0.452 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 0.000 0.000 0.000 0.000
|
|
0.000 0.982 0.000 0.000 0.000
|
|
0.000 0.000 0.982 0.000 0.000
|
|
0.000 0.000 0.000 0.986 0.000
|
|
0.000 0.000 0.000 0.000 0.982
|
|
spin 2
|
|
eigenvalues:
|
|
0.394 0.394 0.492 0.492 0.492
|
|
eigenvectors:
|
|
0.066 0.934 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.090 0.819
|
|
0.000 0.000 0.362 0.458 0.180
|
|
0.934 0.066 0.000 0.000 0.000
|
|
0.000 0.000 0.547 0.452 0.001
|
|
occupations:
|
|
0.394 0.000 0.000 0.000 0.000
|
|
0.000 0.492 0.000 0.000 0.000
|
|
0.000 0.000 0.492 0.000 0.000
|
|
0.000 0.000 0.000 0.394 0.000
|
|
0.000 0.000 0.000 0.000 0.492
|
|
atomic mag. moment = 2.655295
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.91792 2.26692 7.18484
|
|
spin 1
|
|
eigenvalues:
|
|
0.982 0.982 0.982 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.187 0.813
|
|
0.097 0.111 0.792 0.000 0.000
|
|
0.376 0.416 0.208 0.000 0.000
|
|
0.000 0.000 0.000 0.813 0.187
|
|
0.527 0.473 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 0.000 0.000 0.000 0.000
|
|
0.000 0.982 0.000 0.000 0.000
|
|
0.000 0.000 0.982 0.000 0.000
|
|
0.000 0.000 0.000 0.986 0.000
|
|
0.000 0.000 0.000 0.000 0.982
|
|
spin 2
|
|
eigenvalues:
|
|
0.395 0.395 0.492 0.492 0.492
|
|
eigenvectors:
|
|
0.308 0.692 0.000 0.000 0.000
|
|
0.000 0.000 0.098 0.214 0.688
|
|
0.000 0.000 0.352 0.344 0.304
|
|
0.692 0.308 0.000 0.000 0.000
|
|
0.000 0.000 0.550 0.442 0.008
|
|
occupations:
|
|
0.395 0.000 0.000 0.000 0.000
|
|
0.000 0.492 0.000 0.000 0.000
|
|
0.000 0.000 0.492 0.000 0.000
|
|
0.000 0.000 0.000 0.395 0.000
|
|
0.000 0.000 0.000 0.000 0.492
|
|
atomic mag. moment = 2.651008
|
|
N of occupied +U levels = 14.364755
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1894
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -508.46005456 Ry
|
|
Harris-Foulkes estimate = -508.37585164 Ry
|
|
estimated scf accuracy < 0.14036906 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.88 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.39E-04, avg # of iterations = 1.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90460 2.30681 7.21141
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.095 0.905
|
|
0.103 0.113 0.784 0.000 0.000
|
|
0.391 0.393 0.216 0.000 0.000
|
|
0.000 0.000 0.000 0.905 0.095
|
|
0.506 0.494 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.395 0.395 0.505 0.505 0.505
|
|
eigenvectors:
|
|
0.048 0.952 0.000 0.000 0.000
|
|
0.000 0.000 0.093 0.136 0.771
|
|
0.000 0.000 0.358 0.414 0.228
|
|
0.952 0.048 0.000 0.000 0.000
|
|
0.000 0.000 0.549 0.451 0.001
|
|
occupations:
|
|
0.395 0.000 0.000 0.000 0.000
|
|
0.000 0.505 0.000 0.000 0.000
|
|
0.000 0.000 0.505 0.000 0.000
|
|
0.000 0.000 0.000 0.395 0.000
|
|
0.000 0.000 0.000 0.000 0.505
|
|
atomic mag. moment = 2.597784
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90293 2.28571 7.18864
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.137 0.863
|
|
0.091 0.119 0.791 0.000 0.000
|
|
0.351 0.440 0.209 0.000 0.000
|
|
0.000 0.000 0.000 0.863 0.137
|
|
0.559 0.441 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.391 0.391 0.501 0.501 0.501
|
|
eigenvectors:
|
|
0.098 0.902 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.072 0.838
|
|
0.000 0.000 0.376 0.463 0.161
|
|
0.902 0.098 0.000 0.000 0.000
|
|
0.000 0.000 0.533 0.465 0.002
|
|
occupations:
|
|
0.391 0.000 0.000 0.000 0.000
|
|
0.000 0.501 0.000 0.000 0.000
|
|
0.000 0.000 0.501 0.000 0.000
|
|
0.000 0.000 0.000 0.391 0.000
|
|
0.000 0.000 0.000 0.000 0.501
|
|
atomic mag. moment = 2.617221
|
|
N of occupied +U levels = 14.400052
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1907
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -508.46948140 Ry
|
|
Harris-Foulkes estimate = -508.46535843 Ry
|
|
estimated scf accuracy < 0.00451283 Ry
|
|
|
|
total magnetization = 5.39 Bohr mag/cell
|
|
absolute magnetization = 5.73 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-05, avg # of iterations = 2.9
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90711 2.25441 7.16152
|
|
spin 1
|
|
eigenvalues:
|
|
0.979 0.979 0.979 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.084 0.916
|
|
0.095 0.105 0.801 0.000 0.000
|
|
0.378 0.422 0.199 0.000 0.000
|
|
0.000 0.000 0.000 0.916 0.084
|
|
0.527 0.473 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.979 0.000 0.000 0.000
|
|
0.000 0.000 0.979 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.979
|
|
spin 2
|
|
eigenvalues:
|
|
0.384 0.384 0.496 0.496 0.496
|
|
eigenvectors:
|
|
0.085 0.915 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.156 0.753
|
|
0.000 0.000 0.344 0.410 0.246
|
|
0.915 0.085 0.000 0.000 0.000
|
|
0.000 0.000 0.565 0.434 0.001
|
|
occupations:
|
|
0.384 0.000 0.000 0.000 0.000
|
|
0.000 0.496 0.000 0.000 0.000
|
|
0.000 0.000 0.496 0.000 0.000
|
|
0.000 0.000 0.000 0.384 0.000
|
|
0.000 0.000 0.000 0.000 0.496
|
|
atomic mag. moment = 2.652698
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.91335 2.34153 7.25488
|
|
spin 1
|
|
eigenvalues:
|
|
0.980 0.980 0.980 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.085 0.915
|
|
0.091 0.130 0.779 0.000 0.000
|
|
0.339 0.440 0.221 0.000 0.000
|
|
0.000 0.000 0.000 0.915 0.085
|
|
0.570 0.430 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 0.000 0.000 0.000 0.000
|
|
0.000 0.980 0.000 0.000 0.000
|
|
0.000 0.000 0.980 0.000 0.000
|
|
0.000 0.000 0.000 0.986 0.000
|
|
0.000 0.000 0.000 0.000 0.980
|
|
spin 2
|
|
eigenvalues:
|
|
0.402 0.402 0.513 0.513 0.513
|
|
eigenvectors:
|
|
0.095 0.905 0.000 0.000 0.000
|
|
0.000 0.000 0.101 0.574 0.325
|
|
0.000 0.000 0.331 0.105 0.564
|
|
0.905 0.095 0.000 0.000 0.000
|
|
0.000 0.000 0.568 0.321 0.111
|
|
occupations:
|
|
0.402 0.000 0.000 0.000 0.000
|
|
0.000 0.513 0.000 0.000 0.000
|
|
0.000 0.000 0.513 0.000 0.000
|
|
0.000 0.000 0.000 0.402 0.000
|
|
0.000 0.000 0.000 0.000 0.513
|
|
atomic mag. moment = 2.571825
|
|
N of occupied +U levels = 14.416404
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1913
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -508.47181580 Ry
|
|
Harris-Foulkes estimate = -508.47183605 Ry
|
|
estimated scf accuracy < 0.00485998 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.74 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-05, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90975 2.30017 7.20992
|
|
spin 1
|
|
eigenvalues:
|
|
0.980 0.980 0.980 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.083 0.917
|
|
0.087 0.095 0.817 0.000 0.000
|
|
0.371 0.446 0.183 0.000 0.000
|
|
0.000 0.000 0.000 0.917 0.083
|
|
0.542 0.458 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.980 0.000 0.000 0.000
|
|
0.000 0.000 0.980 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.980
|
|
spin 2
|
|
eigenvalues:
|
|
0.392 0.392 0.505 0.505 0.505
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.097 0.506 0.397
|
|
0.000 0.000 0.347 0.141 0.512
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.556 0.353 0.091
|
|
occupations:
|
|
0.392 0.000 0.000 0.000 0.000
|
|
0.000 0.505 0.000 0.000 0.000
|
|
0.000 0.000 0.505 0.000 0.000
|
|
0.000 0.000 0.000 0.392 0.000
|
|
0.000 0.000 0.000 0.000 0.505
|
|
atomic mag. moment = 2.609575
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90987 2.29682 7.20669
|
|
spin 1
|
|
eigenvalues:
|
|
0.980 0.980 0.980 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.216 0.784
|
|
0.092 0.092 0.816 0.000 0.000
|
|
0.389 0.427 0.184 0.000 0.000
|
|
0.000 0.000 0.000 0.784 0.216
|
|
0.519 0.481 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.980 0.000 0.000 0.000
|
|
0.000 0.000 0.980 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.980
|
|
spin 2
|
|
eigenvalues:
|
|
0.392 0.392 0.504 0.504 0.504
|
|
eigenvectors:
|
|
0.131 0.869 0.000 0.000 0.000
|
|
0.000 0.000 0.096 0.116 0.788
|
|
0.000 0.000 0.373 0.415 0.212
|
|
0.869 0.131 0.000 0.000 0.000
|
|
0.000 0.000 0.531 0.469 0.000
|
|
occupations:
|
|
0.392 0.000 0.000 0.000 0.000
|
|
0.000 0.504 0.000 0.000 0.000
|
|
0.000 0.000 0.504 0.000 0.000
|
|
0.000 0.000 0.000 0.392 0.000
|
|
0.000 0.000 0.000 0.000 0.504
|
|
atomic mag. moment = 2.613057
|
|
N of occupied +U levels = 14.416612
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1935
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -508.47283991 Ry
|
|
Harris-Foulkes estimate = -508.47204209 Ry
|
|
estimated scf accuracy < 0.00153127 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.74 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.79E-06, avg # of iterations = 1.6
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90611 2.30218 7.20830
|
|
spin 1
|
|
eigenvalues:
|
|
0.979 0.979 0.979 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.076 0.924
|
|
0.087 0.108 0.805 0.000 0.000
|
|
0.352 0.453 0.195 0.000 0.000
|
|
0.000 0.000 0.000 0.924 0.076
|
|
0.561 0.439 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.979 0.000 0.000 0.000
|
|
0.000 0.000 0.979 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.979
|
|
spin 2
|
|
eigenvalues:
|
|
0.389 0.389 0.508 0.508 0.508
|
|
eigenvectors:
|
|
0.199 0.801 0.000 0.000 0.000
|
|
0.000 0.000 0.089 0.047 0.864
|
|
0.000 0.000 0.380 0.490 0.130
|
|
0.801 0.199 0.000 0.000 0.000
|
|
0.000 0.000 0.532 0.463 0.006
|
|
occupations:
|
|
0.389 0.000 0.000 0.000 0.000
|
|
0.000 0.508 0.000 0.000 0.000
|
|
0.000 0.000 0.508 0.000 0.000
|
|
0.000 0.000 0.000 0.389 0.000
|
|
0.000 0.000 0.000 0.000 0.508
|
|
atomic mag. moment = 2.603930
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90604 2.29922 7.20526
|
|
spin 1
|
|
eigenvalues:
|
|
0.979 0.979 0.979 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.092 0.908
|
|
0.097 0.129 0.774 0.000 0.000
|
|
0.355 0.419 0.226 0.000 0.000
|
|
0.000 0.000 0.000 0.908 0.092
|
|
0.548 0.452 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.979 0.000 0.000 0.000
|
|
0.000 0.000 0.979 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.979
|
|
spin 2
|
|
eigenvalues:
|
|
0.389 0.389 0.507 0.507 0.507
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.099 0.809
|
|
0.000 0.000 0.363 0.447 0.191
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.454 0.000
|
|
occupations:
|
|
0.389 0.000 0.000 0.000 0.000
|
|
0.000 0.507 0.000 0.000 0.000
|
|
0.000 0.000 0.507 0.000 0.000
|
|
0.000 0.000 0.000 0.389 0.000
|
|
0.000 0.000 0.000 0.000 0.507
|
|
atomic mag. moment = 2.606813
|
|
N of occupied +U levels = 14.413557
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -508.47311625 Ry
|
|
Harris-Foulkes estimate = -508.47300510 Ry
|
|
estimated scf accuracy < 0.00007288 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.71 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-07, avg # of iterations = 3.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90487 2.30118 7.20604
|
|
spin 1
|
|
eigenvalues:
|
|
0.979 0.979 0.979 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.131 0.869
|
|
0.088 0.102 0.811 0.000 0.000
|
|
0.363 0.448 0.189 0.000 0.000
|
|
0.000 0.000 0.000 0.869 0.131
|
|
0.549 0.451 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.979 0.000 0.000 0.000
|
|
0.000 0.000 0.979 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.979
|
|
spin 2
|
|
eigenvalues:
|
|
0.388 0.388 0.508 0.508 0.508
|
|
eigenvectors:
|
|
0.055 0.945 0.000 0.000 0.000
|
|
0.000 0.000 0.096 0.545 0.359
|
|
0.000 0.000 0.344 0.121 0.535
|
|
0.945 0.055 0.000 0.000 0.000
|
|
0.000 0.000 0.560 0.335 0.106
|
|
occupations:
|
|
0.388 0.000 0.000 0.000 0.000
|
|
0.000 0.508 0.000 0.000 0.000
|
|
0.000 0.000 0.508 0.000 0.000
|
|
0.000 0.000 0.000 0.388 0.000
|
|
0.000 0.000 0.000 0.000 0.508
|
|
atomic mag. moment = 2.603690
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90499 2.30186 7.20685
|
|
spin 1
|
|
eigenvalues:
|
|
0.979 0.979 0.979 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.077 0.923
|
|
0.090 0.027 0.884 0.000 0.000
|
|
0.390 0.506 0.104 0.000 0.000
|
|
0.000 0.000 0.000 0.923 0.077
|
|
0.520 0.468 0.012 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.979 0.000 0.000 0.000
|
|
0.000 0.000 0.979 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.979
|
|
spin 2
|
|
eigenvalues:
|
|
0.388 0.388 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.122 0.878 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.098 0.811
|
|
0.000 0.000 0.361 0.450 0.189
|
|
0.878 0.122 0.000 0.000 0.000
|
|
0.000 0.000 0.548 0.452 0.000
|
|
occupations:
|
|
0.388 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.388 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.603125
|
|
N of occupied +U levels = 14.412891
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1939
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -508.47317343 Ry
|
|
Harris-Foulkes estimate = -508.47313885 Ry
|
|
estimated scf accuracy < 0.00001439 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.50E-08, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90410 2.30188 7.20598
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.113 0.887
|
|
0.097 0.117 0.786 0.000 0.000
|
|
0.370 0.417 0.214 0.000 0.000
|
|
0.000 0.000 0.000 0.887 0.113
|
|
0.533 0.467 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.068 0.932 0.000 0.000 0.000
|
|
0.000 0.000 0.086 0.095 0.819
|
|
0.000 0.000 0.347 0.473 0.180
|
|
0.932 0.068 0.000 0.000 0.000
|
|
0.000 0.000 0.568 0.432 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.602214
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90422 2.30320 7.20743
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.123 0.877
|
|
0.085 0.022 0.893 0.000 0.000
|
|
0.407 0.498 0.095 0.000 0.000
|
|
0.000 0.000 0.000 0.877 0.123
|
|
0.507 0.480 0.012 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.105 0.895 0.000 0.000 0.000
|
|
0.000 0.000 0.095 0.118 0.788
|
|
0.000 0.000 0.367 0.421 0.212
|
|
0.895 0.105 0.000 0.000 0.000
|
|
0.000 0.000 0.539 0.461 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601018
|
|
N of occupied +U levels = 14.413403
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -508.47320946 Ry
|
|
Harris-Foulkes estimate = -508.47318168 Ry
|
|
estimated scf accuracy < 0.00000216 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.76E-09, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90425 2.30241 7.20666
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.129 0.871
|
|
0.093 0.103 0.803 0.000 0.000
|
|
0.377 0.426 0.197 0.000 0.000
|
|
0.000 0.000 0.000 0.871 0.129
|
|
0.529 0.471 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.057 0.943 0.000 0.000 0.000
|
|
0.000 0.000 0.087 0.031 0.883
|
|
0.000 0.000 0.381 0.512 0.107
|
|
0.943 0.057 0.000 0.000 0.000
|
|
0.000 0.000 0.532 0.457 0.011
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601838
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90427 2.30237 7.20664
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.128 0.872
|
|
0.090 0.105 0.805 0.000 0.000
|
|
0.365 0.440 0.195 0.000 0.000
|
|
0.000 0.000 0.000 0.872 0.128
|
|
0.545 0.455 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.157 0.843 0.000 0.000 0.000
|
|
0.000 0.000 0.101 0.235 0.664
|
|
0.000 0.000 0.363 0.314 0.323
|
|
0.843 0.157 0.000 0.000 0.000
|
|
0.000 0.000 0.536 0.451 0.013
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601902
|
|
N of occupied +U levels = 14.413303
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -508.47322256 Ry
|
|
Harris-Foulkes estimate = -508.47320969 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.29E-10, avg # of iterations = 3.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90422 2.30236 7.20658
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.106 0.894
|
|
0.094 0.127 0.779 0.000 0.000
|
|
0.352 0.427 0.221 0.000 0.000
|
|
0.000 0.000 0.000 0.894 0.106
|
|
0.554 0.446 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.105 0.895 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.084 0.825
|
|
0.000 0.000 0.370 0.455 0.175
|
|
0.895 0.105 0.000 0.000 0.000
|
|
0.000 0.000 0.539 0.461 0.001
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601866
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90423 2.30235 7.20658
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.073 0.927
|
|
0.103 0.194 0.703 0.000 0.000
|
|
0.374 0.337 0.290 0.000 0.000
|
|
0.000 0.000 0.000 0.927 0.073
|
|
0.523 0.470 0.007 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.076 0.924 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.122 0.787
|
|
0.000 0.000 0.354 0.433 0.213
|
|
0.924 0.076 0.000 0.000 0.000
|
|
0.000 0.000 0.555 0.445 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601886
|
|
N of occupied +U levels = 14.413161
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -508.47322872 Ry
|
|
Harris-Foulkes estimate = -508.47322262 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30240 7.20659
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.072 0.928
|
|
0.091 0.106 0.803 0.000 0.000
|
|
0.367 0.436 0.197 0.000 0.000
|
|
0.000 0.000 0.000 0.928 0.072
|
|
0.542 0.458 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.098 0.902 0.000 0.000 0.000
|
|
0.000 0.000 0.098 0.133 0.769
|
|
0.000 0.000 0.373 0.396 0.231
|
|
0.902 0.098 0.000 0.000 0.000
|
|
0.000 0.000 0.529 0.471 0.001
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601800
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30240 7.20661
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.122 0.878
|
|
0.085 0.019 0.896 0.000 0.000
|
|
0.386 0.525 0.089 0.000 0.000
|
|
0.000 0.000 0.000 0.878 0.122
|
|
0.529 0.456 0.016 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.153 0.847 0.000 0.000 0.000
|
|
0.000 0.000 0.095 0.157 0.748
|
|
0.000 0.000 0.360 0.390 0.250
|
|
0.847 0.153 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.453 0.002
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601797
|
|
N of occupied +U levels = 14.413199
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -508.47323212 Ry
|
|
Harris-Foulkes estimate = -508.47322874 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-11, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.105 0.895
|
|
0.093 0.124 0.783 0.000 0.000
|
|
0.351 0.431 0.217 0.000 0.000
|
|
0.000 0.000 0.000 0.895 0.105
|
|
0.555 0.445 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.122 0.878 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.170 0.738
|
|
0.000 0.000 0.346 0.395 0.259
|
|
0.878 0.122 0.000 0.000 0.000
|
|
0.000 0.000 0.563 0.434 0.003
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601835
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.159 0.841
|
|
0.106 0.275 0.618 0.000 0.000
|
|
0.386 0.258 0.356 0.000 0.000
|
|
0.000 0.000 0.000 0.841 0.159
|
|
0.508 0.467 0.026 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.116 0.884 0.000 0.000 0.000
|
|
0.000 0.000 0.094 0.170 0.735
|
|
0.000 0.000 0.361 0.378 0.261
|
|
0.884 0.116 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.452 0.003
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601837
|
|
N of occupied +U levels = 14.413143
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 10.4 secs
|
|
|
|
total energy = -508.47323375 Ry
|
|
Harris-Foulkes estimate = -508.47323212 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.21E-12, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.097 0.903
|
|
0.088 0.119 0.793 0.000 0.000
|
|
0.343 0.450 0.207 0.000 0.000
|
|
0.000 0.000 0.000 0.903 0.097
|
|
0.570 0.430 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.049 0.951 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.073 0.836
|
|
0.000 0.000 0.369 0.469 0.162
|
|
0.951 0.049 0.000 0.000 0.000
|
|
0.000 0.000 0.540 0.458 0.002
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601827
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.102 0.898
|
|
0.084 0.108 0.807 0.000 0.000
|
|
0.346 0.462 0.192 0.000 0.000
|
|
0.000 0.000 0.000 0.898 0.102
|
|
0.570 0.430 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.105 0.895 0.000 0.000 0.000
|
|
0.000 0.000 0.090 0.104 0.806
|
|
0.000 0.000 0.357 0.449 0.194
|
|
0.895 0.105 0.000 0.000 0.000
|
|
0.000 0.000 0.553 0.447 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601836
|
|
N of occupied +U levels = 14.413140
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -508.47323451 Ry
|
|
Harris-Foulkes estimate = -508.47323375 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-12, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.091 0.909
|
|
0.091 0.094 0.815 0.000 0.000
|
|
0.381 0.434 0.185 0.000 0.000
|
|
0.000 0.000 0.000 0.909 0.091
|
|
0.528 0.472 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.150 0.850 0.000 0.000 0.000
|
|
0.000 0.000 0.100 0.252 0.648
|
|
0.000 0.000 0.354 0.308 0.337
|
|
0.850 0.150 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.440 0.015
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601832
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.067 0.933
|
|
0.089 0.103 0.808 0.000 0.000
|
|
0.364 0.445 0.192 0.000 0.000
|
|
0.000 0.000 0.000 0.933 0.067
|
|
0.548 0.452 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.056 0.944 0.000 0.000 0.000
|
|
0.000 0.000 0.105 0.685 0.211
|
|
0.000 0.000 0.355 0.039 0.605
|
|
0.944 0.056 0.000 0.000 0.000
|
|
0.000 0.000 0.540 0.276 0.184
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601827
|
|
N of occupied +U levels = 14.413139
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -508.47323495 Ry
|
|
Harris-Foulkes estimate = -508.47323452 Ry
|
|
estimated scf accuracy < 5.0E-10 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.112 0.888
|
|
0.092 0.105 0.803 0.000 0.000
|
|
0.373 0.430 0.197 0.000 0.000
|
|
0.000 0.000 0.000 0.888 0.112
|
|
0.535 0.465 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.089 0.911 0.000 0.000 0.000
|
|
0.000 0.000 0.093 0.164 0.743
|
|
0.000 0.000 0.347 0.398 0.255
|
|
0.911 0.089 0.000 0.000 0.000
|
|
0.000 0.000 0.560 0.438 0.002
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601832
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.140 0.860
|
|
0.088 0.087 0.825 0.000 0.000
|
|
0.383 0.442 0.175 0.000 0.000
|
|
0.000 0.000 0.000 0.860 0.140
|
|
0.529 0.471 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.093 0.099 0.809
|
|
0.000 0.000 0.367 0.441 0.191
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.540 0.460 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
N of occupied +U levels = 14.413138
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -508.47323514 Ry
|
|
Harris-Foulkes estimate = -508.47323495 Ry
|
|
estimated scf accuracy < 1.9E-11 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.050 0.950
|
|
0.091 0.120 0.790 0.000 0.000
|
|
0.350 0.440 0.210 0.000 0.000
|
|
0.000 0.000 0.000 0.950 0.050
|
|
0.559 0.441 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.087 0.913 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.103 0.807
|
|
0.000 0.000 0.358 0.449 0.193
|
|
0.913 0.087 0.000 0.000 0.000
|
|
0.000 0.000 0.551 0.449 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.122 0.878
|
|
0.096 0.099 0.805 0.000 0.000
|
|
0.391 0.415 0.195 0.000 0.000
|
|
0.000 0.000 0.000 0.878 0.122
|
|
0.513 0.487 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.044 0.956 0.000 0.000 0.000
|
|
0.000 0.000 0.095 0.117 0.788
|
|
0.000 0.000 0.370 0.419 0.211
|
|
0.956 0.044 0.000 0.000 0.000
|
|
0.000 0.000 0.536 0.464 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601832
|
|
N of occupied +U levels = 14.413135
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
total energy = -508.47323524 Ry
|
|
Harris-Foulkes estimate = -508.47323514 Ry
|
|
estimated scf accuracy < 1.0E-11 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.085 0.915
|
|
0.100 0.520 0.380 0.000 0.000
|
|
0.324 0.141 0.535 0.000 0.000
|
|
0.000 0.000 0.000 0.915 0.085
|
|
0.576 0.339 0.085 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.132 0.868 0.000 0.000 0.000
|
|
0.000 0.000 0.095 0.067 0.837
|
|
0.000 0.000 0.397 0.442 0.161
|
|
0.868 0.132 0.000 0.000 0.000
|
|
0.000 0.000 0.508 0.491 0.002
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.116 0.884
|
|
0.093 0.124 0.783 0.000 0.000
|
|
0.351 0.432 0.217 0.000 0.000
|
|
0.000 0.000 0.000 0.884 0.116
|
|
0.556 0.444 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.061 0.939 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.011 0.897
|
|
0.000 0.000 0.387 0.535 0.078
|
|
0.939 0.061 0.000 0.000 0.000
|
|
0.000 0.000 0.521 0.454 0.024
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
N of occupied +U levels = 14.413134
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -508.47323529 Ry
|
|
Harris-Foulkes estimate = -508.47323524 Ry
|
|
estimated scf accuracy < 1.9E-12 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.133 0.867
|
|
0.099 0.305 0.596 0.000 0.000
|
|
0.355 0.269 0.376 0.000 0.000
|
|
0.000 0.000 0.000 0.867 0.133
|
|
0.546 0.426 0.028 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.107 0.893 0.000 0.000 0.000
|
|
0.000 0.000 0.104 0.294 0.602
|
|
0.000 0.000 0.373 0.257 0.370
|
|
0.893 0.107 0.000 0.000 0.000
|
|
0.000 0.000 0.523 0.449 0.028
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.048 0.952
|
|
0.089 0.098 0.813 0.000 0.000
|
|
0.371 0.441 0.187 0.000 0.000
|
|
0.000 0.000 0.000 0.952 0.048
|
|
0.540 0.460 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.066 0.934 0.000 0.000 0.000
|
|
0.000 0.000 0.102 0.507 0.391
|
|
0.000 0.000 0.348 0.135 0.517
|
|
0.934 0.066 0.000 0.000 0.000
|
|
0.000 0.000 0.550 0.358 0.092
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413134
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
total energy = -508.47323532 Ry
|
|
Harris-Foulkes estimate = -508.47323529 Ry
|
|
estimated scf accuracy < 1.3E-12 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.061 0.939
|
|
0.088 0.008 0.904 0.000 0.000
|
|
0.388 0.544 0.068 0.000 0.000
|
|
0.000 0.000 0.000 0.939 0.061
|
|
0.524 0.449 0.027 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.130 0.870 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.083 0.824
|
|
0.000 0.000 0.372 0.454 0.175
|
|
0.870 0.130 0.000 0.000 0.000
|
|
0.000 0.000 0.536 0.463 0.001
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.103 0.897
|
|
0.097 0.126 0.777 0.000 0.000
|
|
0.359 0.419 0.222 0.000 0.000
|
|
0.000 0.000 0.000 0.897 0.103
|
|
0.544 0.456 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.099 0.901 0.000 0.000 0.000
|
|
0.000 0.000 0.096 0.130 0.774
|
|
0.000 0.000 0.368 0.407 0.226
|
|
0.901 0.099 0.000 0.000 0.000
|
|
0.000 0.000 0.536 0.463 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
N of occupied +U levels = 14.413133
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
total energy = -508.47323533 Ry
|
|
Harris-Foulkes estimate = -508.47323532 Ry
|
|
estimated scf accuracy < 3.2E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.084 0.916
|
|
0.095 0.117 0.788 0.000 0.000
|
|
0.365 0.422 0.212 0.000 0.000
|
|
0.000 0.000 0.000 0.916 0.084
|
|
0.539 0.461 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.122 0.878 0.000 0.000 0.000
|
|
0.000 0.000 0.095 0.123 0.781
|
|
0.000 0.000 0.367 0.415 0.218
|
|
0.878 0.122 0.000 0.000 0.000
|
|
0.000 0.000 0.537 0.462 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.120 0.880
|
|
0.094 0.119 0.788 0.000 0.000
|
|
0.358 0.429 0.212 0.000 0.000
|
|
0.000 0.000 0.000 0.880 0.120
|
|
0.548 0.452 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.029 0.971 0.000 0.000 0.000
|
|
0.000 0.000 0.098 0.901 0.001
|
|
0.000 0.000 0.351 0.050 0.599
|
|
0.971 0.029 0.000 0.000 0.000
|
|
0.000 0.000 0.551 0.049 0.400
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413133
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
total energy = -508.47323533 Ry
|
|
Harris-Foulkes estimate = -508.47323533 Ry
|
|
estimated scf accuracy < 2.3E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.128 0.872
|
|
0.085 0.023 0.892 0.000 0.000
|
|
0.371 0.535 0.094 0.000 0.000
|
|
0.000 0.000 0.000 0.872 0.128
|
|
0.544 0.441 0.014 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.152 0.848 0.000 0.000 0.000
|
|
0.000 0.000 0.085 0.014 0.901
|
|
0.000 0.000 0.389 0.532 0.080
|
|
0.848 0.152 0.000 0.000 0.000
|
|
0.000 0.000 0.526 0.454 0.019
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.147 0.853
|
|
0.093 0.388 0.519 0.000 0.000
|
|
0.314 0.244 0.442 0.000 0.000
|
|
0.000 0.000 0.000 0.853 0.147
|
|
0.593 0.368 0.039 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.155 0.845 0.000 0.000 0.000
|
|
0.000 0.000 0.094 0.183 0.723
|
|
0.000 0.000 0.351 0.377 0.273
|
|
0.845 0.155 0.000 0.000 0.000
|
|
0.000 0.000 0.556 0.440 0.004
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
N of occupied +U levels = 14.413133
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323533 Ry
|
|
estimated scf accuracy < 3.4E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.109 0.891
|
|
0.097 0.118 0.785 0.000 0.000
|
|
0.371 0.414 0.215 0.000 0.000
|
|
0.000 0.000 0.000 0.891 0.109
|
|
0.532 0.468 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.046 0.954 0.000 0.000 0.000
|
|
0.000 0.000 0.087 0.113 0.800
|
|
0.000 0.000 0.343 0.457 0.200
|
|
0.954 0.046 0.000 0.000 0.000
|
|
0.000 0.000 0.569 0.430 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601834
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.059 0.941
|
|
0.095 0.125 0.780 0.000 0.000
|
|
0.357 0.424 0.220 0.000 0.000
|
|
0.000 0.000 0.000 0.941 0.059
|
|
0.548 0.451 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.082 0.918 0.000 0.000 0.000
|
|
0.000 0.000 0.098 0.246 0.655
|
|
0.000 0.000 0.357 0.313 0.330
|
|
0.918 0.082 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.440 0.015
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 17.1 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 1.1E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.179 0.821
|
|
0.082 0.047 0.871 0.000 0.000
|
|
0.365 0.511 0.124 0.000 0.000
|
|
0.000 0.000 0.000 0.821 0.179
|
|
0.553 0.442 0.005 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.079 0.921 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.085 0.825
|
|
0.000 0.000 0.364 0.461 0.175
|
|
0.921 0.079 0.000 0.000 0.000
|
|
0.000 0.000 0.545 0.454 0.001
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.127 0.873
|
|
0.087 0.093 0.820 0.000 0.000
|
|
0.371 0.448 0.180 0.000 0.000
|
|
0.000 0.000 0.000 0.873 0.127
|
|
0.542 0.458 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.122 0.878 0.000 0.000 0.000
|
|
0.000 0.000 0.092 0.260 0.648
|
|
0.000 0.000 0.339 0.324 0.337
|
|
0.878 0.122 0.000 0.000 0.000
|
|
0.000 0.000 0.569 0.416 0.015
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 17.7 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 2.0E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.083 0.917
|
|
0.101 0.300 0.599 0.000 0.000
|
|
0.364 0.263 0.373 0.000 0.000
|
|
0.000 0.000 0.000 0.917 0.083
|
|
0.535 0.437 0.028 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.061 0.939 0.000 0.000 0.000
|
|
0.000 0.000 0.100 0.322 0.578
|
|
0.000 0.000 0.334 0.270 0.395
|
|
0.939 0.061 0.000 0.000 0.000
|
|
0.000 0.000 0.566 0.408 0.027
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.142 0.858
|
|
0.090 0.084 0.826 0.000 0.000
|
|
0.397 0.429 0.174 0.000 0.000
|
|
0.000 0.000 0.000 0.858 0.142
|
|
0.513 0.487 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.060 0.940 0.000 0.000 0.000
|
|
0.000 0.000 0.089 0.029 0.882
|
|
0.000 0.000 0.406 0.487 0.108
|
|
0.940 0.060 0.000 0.000 0.000
|
|
0.000 0.000 0.506 0.484 0.010
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 6.8E-14 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.038 0.962
|
|
0.089 0.095 0.817 0.000 0.000
|
|
0.376 0.440 0.183 0.000 0.000
|
|
0.000 0.000 0.000 0.962 0.038
|
|
0.535 0.465 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.104 0.896 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.088 0.821
|
|
0.000 0.000 0.368 0.454 0.178
|
|
0.896 0.104 0.000 0.000 0.000
|
|
0.000 0.000 0.541 0.458 0.001
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.081 0.919
|
|
0.092 0.127 0.781 0.000 0.000
|
|
0.346 0.435 0.219 0.000 0.000
|
|
0.000 0.000 0.000 0.919 0.081
|
|
0.562 0.438 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.139 0.861 0.000 0.000 0.000
|
|
0.000 0.000 0.094 0.127 0.779
|
|
0.000 0.000 0.360 0.419 0.220
|
|
0.861 0.139 0.000 0.000 0.000
|
|
0.000 0.000 0.546 0.454 0.000
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 1.1E-13 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.052 0.948
|
|
0.100 0.121 0.779 0.000 0.000
|
|
0.371 0.408 0.221 0.000 0.000
|
|
0.000 0.000 0.000 0.948 0.052
|
|
0.529 0.471 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.332 0.668 0.000 0.000 0.000
|
|
0.000 0.000 0.089 0.015 0.896
|
|
0.000 0.000 0.379 0.537 0.084
|
|
0.668 0.332 0.000 0.000 0.000
|
|
0.000 0.000 0.532 0.448 0.021
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.152 0.848
|
|
0.090 0.100 0.810 0.000 0.000
|
|
0.372 0.438 0.190 0.000 0.000
|
|
0.000 0.000 0.000 0.848 0.152
|
|
0.538 0.462 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.050 0.950 0.000 0.000 0.000
|
|
0.000 0.000 0.100 0.317 0.583
|
|
0.000 0.000 0.358 0.257 0.386
|
|
0.950 0.050 0.000 0.000 0.000
|
|
0.000 0.000 0.543 0.426 0.031
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 19.5 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 6.4E-14 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.085 0.915
|
|
0.102 0.290 0.608 0.000 0.000
|
|
0.369 0.265 0.365 0.000 0.000
|
|
0.000 0.000 0.000 0.915 0.085
|
|
0.528 0.445 0.026 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.082 0.918 0.000 0.000 0.000
|
|
0.000 0.000 0.088 0.046 0.865
|
|
0.000 0.000 0.386 0.485 0.129
|
|
0.918 0.082 0.000 0.000 0.000
|
|
0.000 0.000 0.526 0.469 0.005
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.080 0.920
|
|
0.086 0.090 0.825 0.000 0.000
|
|
0.373 0.451 0.175 0.000 0.000
|
|
0.000 0.000 0.000 0.920 0.080
|
|
0.541 0.459 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.059 0.941 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.037 0.871
|
|
0.000 0.000 0.388 0.492 0.120
|
|
0.941 0.059 0.000 0.000 0.000
|
|
0.000 0.000 0.521 0.471 0.008
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
total cpu time spent up to now is 20.2 secs
|
|
|
|
total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 5.6E-14 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 45.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.124 0.876
|
|
0.092 0.113 0.795 0.000 0.000
|
|
0.360 0.436 0.205 0.000 0.000
|
|
0.000 0.000 0.000 0.876 0.124
|
|
0.549 0.451 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.091 0.032 0.877
|
|
0.000 0.000 0.377 0.511 0.111
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.532 0.457 0.011
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
|
|
spin 1
|
|
eigenvalues:
|
|
0.978 0.978 0.978 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.106 0.894
|
|
0.084 0.030 0.886 0.000 0.000
|
|
0.392 0.503 0.105 0.000 0.000
|
|
0.000 0.000 0.000 0.894 0.106
|
|
0.524 0.467 0.009 0.000 0.000
|
|
occupations:
|
|
0.985 0.000 0.000 0.000 0.000
|
|
0.000 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.978 0.000 0.000
|
|
0.000 0.000 0.000 0.985 0.000
|
|
0.000 0.000 0.000 0.000 0.978
|
|
spin 2
|
|
eigenvalues:
|
|
0.387 0.387 0.509 0.509 0.509
|
|
eigenvectors:
|
|
0.116 0.884 0.000 0.000 0.000
|
|
0.000 0.000 0.088 0.070 0.842
|
|
0.000 0.000 0.360 0.484 0.156
|
|
0.884 0.116 0.000 0.000 0.000
|
|
0.000 0.000 0.553 0.445 0.002
|
|
occupations:
|
|
0.387 0.000 0.000 0.000 0.000
|
|
0.000 0.509 0.000 0.000 0.000
|
|
0.000 0.000 0.509 0.000 0.000
|
|
0.000 0.000 0.000 0.387 0.000
|
|
0.000 0.000 0.000 0.000 0.509
|
|
atomic mag. moment = 2.601833
|
|
N of occupied +U levels = 14.413132
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1938
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 14.3450 magn: 2.7576 constr: 0.0000
|
|
atom: 2 charge: 14.3450 magn: 2.7576 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 20.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
|
|
|
|
-68.2094 -68.0216 -34.3168 -34.3168 -34.3168 -33.9351 -33.9351 -33.9351
|
|
11.1015 13.4876 13.4876 16.5232 16.5232 16.5232 18.1576 18.1576
|
|
19.4297 19.4297 19.4297 30.8583
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
|
|
|
|
-68.1628 -68.0668 -34.2901 -34.2176 -34.2176 -34.0943 -34.0246 -34.0246
|
|
13.2181 14.5160 14.6343 16.6437 16.6437 16.9807 17.2269 17.9126
|
|
17.9126 18.6801 18.7326 23.3594
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 0.0000
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
|
|
|
|
-68.1517 -68.0986 -34.4331 -34.3403 -34.1631 -34.0694 -34.0291 -33.9304
|
|
13.6119 14.1125 15.5122 16.0506 16.2102 17.6596 17.7096 18.1236
|
|
18.3139 18.8365 19.6728 23.8136
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.9980 0.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
|
|
|
|
-68.1252 -68.0972 -34.3611 -34.3217 -34.3217 -34.0589 -34.0589 -34.0008
|
|
14.8782 15.3032 15.3032 15.5053 15.7593 15.7593 18.3090 18.3090
|
|
18.4622 18.4622 22.1533 27.5142
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
|
|
|
|
-64.7960 -64.5871 -30.9771 -30.9771 -30.9771 -30.5481 -30.5481 -30.5481
|
|
11.3186 17.0139 17.0139 20.0347 20.0347 20.0347 22.3874 22.3874
|
|
23.1564 23.1564 23.1564 31.2383
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 0.1873 0.1873 0.1873 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
|
|
|
|
-64.7361 -64.6322 -30.9352 -30.8592 -30.8592 -30.7307 -30.6445 -30.6445
|
|
13.6657 17.2849 18.2332 20.0614 20.0614 20.7769 20.9320 21.3144
|
|
21.3144 22.3375 22.8658 25.1270
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 0.1220 0.1220 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
|
|
|
|
-64.7044 -64.6521 -31.1043 -31.0100 -30.8003 -30.6962 -30.6483 -30.5452
|
|
15.2466 17.0935 18.8693 19.1248 19.3816 19.6049 21.4480 22.0947
|
|
22.4886 22.5843 23.4218 25.3585
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
|
|
|
|
-64.6852 -64.6591 -31.0233 -30.9619 -30.9619 -30.6774 -30.6774 -30.6214
|
|
16.9814 17.9395 18.4541 18.4541 18.5992 18.5992 22.4632 22.4632
|
|
22.5431 22.5431 24.7289 28.9752
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is 19.9493 ev
|
|
|
|
! total energy = -508.47323534 Ry
|
|
Harris-Foulkes estimate = -508.47323534 Ry
|
|
estimated scf accuracy < 9.4E-15 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -207.67768266 Ry
|
|
hartree contribution = 126.13500652 Ry
|
|
xc contribution = -69.96655825 Ry
|
|
ewald contribution = -357.15689595 Ry
|
|
Hubbard energy = 0.19376475 Ry
|
|
smearing contrib. (-TS) = -0.00086976 Ry
|
|
|
|
total magnetization = 5.41 Bohr mag/cell
|
|
absolute magnetization = 5.70 Bohr mag/cell
|
|
|
|
convergence has been achieved in 31 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 15.41
|
|
0.00010477 0.00000000 0.00000000 15.41 0.00 0.00
|
|
0.00000000 0.00010477 0.00000000 0.00 15.41 0.00
|
|
0.00000000 0.00000000 0.00010477 0.00 0.00 15.41
|
|
|
|
kinetic stress (kbar) 87103.68 0.00 0.00
|
|
0.00 87103.68 0.00
|
|
0.00 0.00 87103.68
|
|
|
|
local stress (kbar) 81539.63 0.00 0.00
|
|
0.00 81539.63 0.00
|
|
0.00 0.00 81539.63
|
|
|
|
nonloc. stress (kbar) -67211.31 0.00 0.00
|
|
0.00 -67211.31 0.00
|
|
0.00 0.00 -67211.31
|
|
|
|
hartree stress (kbar) 43559.16 0.00 0.00
|
|
0.00 43559.16 0.00
|
|
0.00 0.00 43559.16
|
|
|
|
exc-cor stress (kbar) -2914.90 0.00 0.00
|
|
0.00 -2914.90 0.00
|
|
0.00 0.00 -2914.90
|
|
|
|
corecor stress (kbar) -18056.03 0.00 0.00
|
|
0.00 -18056.03 0.00
|
|
0.00 0.00 -18056.03
|
|
|
|
ewald stress (kbar)-123339.69 0.00 0.00
|
|
0.00-123339.69 0.00
|
|
0.00 0.00-123339.69
|
|
|
|
hubbard stress (kbar) -665.12 0.00 0.00
|
|
0.00 -665.12 0.00
|
|
0.00 0.00 -665.12
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D3 stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file ./iron.save/
|
|
|
|
init_run : 1.04s CPU 1.08s WALL ( 1 calls)
|
|
electrons : 17.22s CPU 19.01s WALL ( 1 calls)
|
|
forces : 0.25s CPU 0.27s WALL ( 1 calls)
|
|
stress : 1.12s CPU 1.19s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:wfcr : 0.13s CPU 0.13s WALL ( 8 calls)
|
|
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
hinit0 : 0.74s CPU 0.75s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.15s CPU 8.22s WALL ( 29 calls)
|
|
sum_band : 5.62s CPU 6.48s WALL ( 29 calls)
|
|
v_of_rho : 1.86s CPU 1.87s WALL ( 30 calls)
|
|
v_h : 0.04s CPU 0.03s WALL ( 30 calls)
|
|
v_xc : 1.95s CPU 1.96s WALL ( 32 calls)
|
|
newd : 1.32s CPU 2.18s WALL ( 30 calls)
|
|
mix_rho : 0.26s CPU 0.28s WALL ( 29 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.26s CPU 0.28s WALL ( 576 calls)
|
|
cegterg : 7.22s CPU 7.28s WALL ( 232 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.00s WALL ( 232 calls)
|
|
addusdens : 4.03s CPU 4.88s WALL ( 29 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.37s CPU 5.40s WALL ( 644 calls)
|
|
s_psi : 0.32s CPU 0.31s WALL ( 732 calls)
|
|
g_psi : 0.13s CPU 0.13s WALL ( 404 calls)
|
|
cdiaghg : 0.51s CPU 0.58s WALL ( 636 calls)
|
|
cegterg:over : 0.37s CPU 0.38s WALL ( 404 calls)
|
|
cegterg:upda : 0.28s CPU 0.24s WALL ( 404 calls)
|
|
cegterg:last : 0.16s CPU 0.15s WALL ( 232 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.26s CPU 0.29s WALL ( 644 calls)
|
|
vloc_psi : 4.58s CPU 4.61s WALL ( 644 calls)
|
|
add_vuspsi : 0.28s CPU 0.27s WALL ( 644 calls)
|
|
vhpsi : 0.20s CPU 0.20s WALL ( 644 calls)
|
|
|
|
General routines
|
|
calbec : 0.72s CPU 0.74s WALL ( 2608 calls)
|
|
fft : 0.31s CPU 0.32s WALL ( 788 calls)
|
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ffts : 0.02s CPU 0.02s WALL ( 118 calls)
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fftw : 5.01s CPU 5.03s WALL ( 25960 calls)
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interpolate : 0.04s CPU 0.05s WALL ( 60 calls)
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davcio : 0.00s CPU 0.00s WALL ( 8 calls)
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Parallel routines
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Hubbard U routines
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new_ns : 0.10s CPU 0.10s WALL ( 29 calls)
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vhpsi : 0.20s CPU 0.20s WALL ( 644 calls)
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force_hub : 0.06s CPU 0.06s WALL ( 1 calls)
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stres_hub : 0.56s CPU 0.56s WALL ( 1 calls)
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PWSCF : 20.28s CPU 22.24s WALL
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This run was terminated on: 10: 6:11 30Nov2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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