mirror of https://gitlab.com/QEF/q-e.git
2419 lines
82 KiB
Plaintext
2419 lines
82 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 6Dec2019 at 9: 4:54
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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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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Ni.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
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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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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 367 187 61 4645 1639 339
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 18.00
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number of Kohn-Sham states= 13
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-14
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 6e86b733589c3ad8389697b807d86aa7
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Pseudo is Projector augmented-wave + core cor, Zval = 18.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1195 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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Ni 18.00 58.69340 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 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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Ni 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) = ( 0 1 -1 )
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( 1 0 -1 )
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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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( -1 0 1 )
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( -1 1 0 )
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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) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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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) = ( -1 0 1 )
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( 0 -1 1 )
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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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( 0 1 -1 )
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( -1 1 0 )
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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) = ( 1 0 -1 )
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( 1 0 0 )
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( 1 -1 0 )
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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) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 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) = ( 1 0 0 )
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( 1 -1 0 )
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( 1 0 -1 )
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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 1 -1 )
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( -1 1 0 )
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( 0 1 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 -1 1 )
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( 0 0 1 )
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( -1 0 1 )
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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 1 0 )
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( 0 1 0 )
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( 0 1 -1 )
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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) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 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) = ( 0 0 1 )
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( -1 0 1 )
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( 0 -1 1 )
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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 -1 0 )
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( 1 0 -1 )
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( 1 0 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) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 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 1 0 )
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( 0 0 1 )
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( 1 0 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) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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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 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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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 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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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) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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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 0 1 )
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( 1 0 0 )
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( 0 1 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) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 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) = ( 0 -1 1 )
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( -1 0 1 )
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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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( 1 0 -1 )
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( 1 -1 0 )
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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) = ( 0 1 -1 )
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( 0 1 0 )
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( -1 1 0 )
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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) = ( 1 0 -1 )
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( 0 1 -1 )
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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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( 0 -1 1 )
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( 1 -1 0 )
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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) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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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) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 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) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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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 -1 1 )
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( 1 -1 0 )
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( 0 -1 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 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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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 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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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) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 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) = ( 0 0 -1 )
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( 1 0 -1 )
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( 0 1 -1 )
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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 1 0 )
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( -1 0 1 )
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( -1 0 0 )
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cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
( 1 0 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 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 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) = ( -1 0 1 )
|
|
( 0 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
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 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
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 0 1 )
|
|
( 0 -1 1 )
|
|
( -1 0 1 )
|
|
|
|
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) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
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 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 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) = ( -1 1 0 )
|
|
( 0 1 -1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
|
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
|
|
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
|
|
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
|
|
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
|
|
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
|
|
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
|
|
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
|
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500
|
|
k( 3) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0937500
|
|
k( 4) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0937500
|
|
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500
|
|
k( 6) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.1875000
|
|
k( 7) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.1875000
|
|
k( 8) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0937500
|
|
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
|
k( 10) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0937500
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Smooth grid: 1639 G-vectors FFT dimensions: ( 18, 18, 18)
|
|
|
|
Dynamical RAM for wfc: 0.04 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.85 MB
|
|
|
|
Dynamical RAM for U proj.: 0.02 MB
|
|
|
|
Dynamical RAM for U proj. (w. buff.): 0.33 MB
|
|
|
|
Dynamical RAM for str. fact: 0.07 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.06 MB
|
|
|
|
Dynamical RAM for qrad: 1.32 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 1.06 MB
|
|
|
|
Dynamical RAM for rhoin: 0.35 MB
|
|
|
|
Dynamical RAM for rho*nmix: 2.27 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.28 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.12 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.16 MB
|
|
|
|
Dynamical RAM for hpsi: 0.16 MB
|
|
|
|
Dynamical RAM for spsi: 0.16 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.08 MB
|
|
|
|
Dynamical RAM for addusdens: 13.32 MB
|
|
|
|
Dynamical RAM for addusforce: 13.33 MB
|
|
|
|
Dynamical RAM for addusstress: 14.35 MB
|
|
|
|
Estimated static dynamical RAM per process > 7.35 MB
|
|
|
|
Estimated max dynamical RAM per process > 21.70 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
|
|
|
|
Check: negative core charge= -0.000009
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 17.99975, renormalised to 18.00000
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0882
|
|
-------
|
|
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 3.00000 8.00000
|
|
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:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
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:
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
atomic mag. moment = 2.000000
|
|
N of occupied +U levels = 8.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs are 10 randomized atomic wfcs + 3 random wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.04229 2.44027 6.48256
|
|
spin 1
|
|
eigenvalues:
|
|
0.808 0.808 0.808 0.809 0.809
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.117 0.883
|
|
0.125 0.163 0.712 0.000 0.000
|
|
0.296 0.416 0.288 0.000 0.000
|
|
0.000 0.000 0.000 0.883 0.117
|
|
0.580 0.420 0.000 0.000 0.000
|
|
occupations:
|
|
0.809 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.808 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.808 0.000 0.000
|
|
0.000 0.000 0.000 0.809 -0.000
|
|
0.000 0.000 0.000 -0.000 0.808
|
|
spin 2
|
|
eigenvalues:
|
|
0.456 0.456 0.456 0.536 0.536
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.241 0.759
|
|
0.142 0.410 0.448 0.000 0.000
|
|
0.292 0.189 0.519 0.000 0.000
|
|
0.000 0.000 0.000 0.759 0.241
|
|
0.566 0.401 0.033 0.000 0.000
|
|
occupations:
|
|
0.536 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.456 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.456 0.000 0.000
|
|
0.000 0.000 0.000 0.536 -0.000
|
|
0.000 0.000 0.000 -0.000 0.456
|
|
atomic mag. moment = 1.602017
|
|
N of occupied +U levels = 6.482563
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1482
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -423.29043602 Ry
|
|
Harris-Foulkes estimate = -424.07325301 Ry
|
|
estimated scf accuracy < 3.46546177 Ry
|
|
|
|
total magnetization = 2.38 Bohr mag/cell
|
|
absolute magnetization = 2.52 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, 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) = 3.86792 3.84932 7.71724
|
|
spin 1
|
|
eigenvalues:
|
|
0.773 0.773 0.774 0.774 0.774
|
|
eigenvectors:
|
|
0.080 0.920 0.000 0.000 0.000
|
|
0.000 0.000 0.143 0.097 0.760
|
|
0.000 0.000 0.355 0.408 0.237
|
|
0.920 0.080 0.000 0.000 0.000
|
|
0.000 0.000 0.502 0.495 0.003
|
|
occupations:
|
|
0.773 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.774 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.774 0.000 0.000
|
|
0.000 0.000 0.000 0.773 -0.000
|
|
0.000 0.000 0.000 -0.000 0.774
|
|
spin 2
|
|
eigenvalues:
|
|
0.765 0.765 0.773 0.773 0.773
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.134 0.198 0.668
|
|
0.000 0.000 0.291 0.377 0.332
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.575 0.424 0.000
|
|
occupations:
|
|
0.765 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.773 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.773 0.000 0.000
|
|
0.000 0.000 0.000 0.765 -0.000
|
|
0.000 0.000 0.000 -0.000 0.773
|
|
atomic mag. moment = 0.018601
|
|
N of occupied +U levels = 7.717243
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1491
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -423.51724769 Ry
|
|
Harris-Foulkes estimate = -425.94063553 Ry
|
|
estimated scf accuracy < 6.98758245 Ry
|
|
|
|
total magnetization = 0.17 Bohr mag/cell
|
|
absolute magnetization = 0.31 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, 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) = 4.01735 3.14712 7.16446
|
|
spin 1
|
|
eigenvalues:
|
|
0.803 0.803 0.803 0.805 0.805
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.062 0.938
|
|
0.165 0.342 0.493 0.000 0.000
|
|
0.303 0.209 0.488 0.000 0.000
|
|
0.000 0.000 0.000 0.938 0.062
|
|
0.533 0.449 0.019 0.000 0.000
|
|
occupations:
|
|
0.805 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.803 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.803 0.000 0.000
|
|
0.000 0.000 0.000 0.805 -0.000
|
|
0.000 0.000 0.000 -0.000 0.803
|
|
spin 2
|
|
eigenvalues:
|
|
0.601 0.601 0.601 0.672 0.672
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.066 0.934
|
|
0.124 0.154 0.723 0.000 0.000
|
|
0.312 0.410 0.277 0.000 0.000
|
|
0.000 0.000 0.000 0.934 0.066
|
|
0.564 0.436 0.000 0.000 0.000
|
|
occupations:
|
|
0.672 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.601 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.601 0.000 0.000
|
|
0.000 0.000 0.000 0.672 -0.000
|
|
0.000 0.000 0.000 -0.000 0.601
|
|
atomic mag. moment = 0.870229
|
|
N of occupied +U levels = 7.164462
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1420
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -424.60469350 Ry
|
|
Harris-Foulkes estimate = -424.54114470 Ry
|
|
estimated scf accuracy < 0.18497601 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-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) = 3.93793 3.38674 7.32467
|
|
spin 1
|
|
eigenvalues:
|
|
0.787 0.787 0.787 0.788 0.788
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.088 0.912
|
|
0.142 0.099 0.759 0.000 0.000
|
|
0.350 0.412 0.238 0.000 0.000
|
|
0.000 0.000 0.000 0.912 0.088
|
|
0.508 0.489 0.003 0.000 0.000
|
|
occupations:
|
|
0.788 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.787 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.787 0.000 0.000
|
|
0.000 0.000 0.000 0.788 -0.000
|
|
0.000 0.000 0.000 -0.000 0.787
|
|
spin 2
|
|
eigenvalues:
|
|
0.659 0.659 0.659 0.705 0.705
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.102 0.898
|
|
0.135 0.260 0.604 0.000 0.000
|
|
0.277 0.331 0.392 0.000 0.000
|
|
0.000 0.000 0.000 0.898 0.102
|
|
0.588 0.409 0.003 0.000 0.000
|
|
occupations:
|
|
0.705 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.659 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.659 0.000 0.000
|
|
0.000 0.000 0.000 0.705 -0.000
|
|
0.000 0.000 0.000 -0.000 0.659
|
|
atomic mag. moment = 0.551194
|
|
N of occupied +U levels = 7.324670
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1416
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -424.63092240 Ry
|
|
Harris-Foulkes estimate = -424.62838087 Ry
|
|
estimated scf accuracy < 0.00640941 Ry
|
|
|
|
total magnetization = 0.68 Bohr mag/cell
|
|
absolute magnetization = 0.83 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.56E-05, avg # of iterations = 1.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.87850 3.44462 7.32312
|
|
spin 1
|
|
eigenvalues:
|
|
0.767 0.767 0.782 0.782 0.782
|
|
eigenvectors:
|
|
0.102 0.898 0.000 0.000 0.000
|
|
0.000 0.000 0.138 0.225 0.637
|
|
0.000 0.000 0.292 0.347 0.361
|
|
0.898 0.102 0.000 0.000 0.000
|
|
0.000 0.000 0.570 0.428 0.001
|
|
occupations:
|
|
0.767 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.782 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.782 0.000 0.000
|
|
0.000 0.000 0.000 0.767 -0.000
|
|
0.000 0.000 0.000 -0.000 0.782
|
|
spin 2
|
|
eigenvalues:
|
|
0.676 0.676 0.676 0.708 0.708
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.037 0.963
|
|
0.117 0.153 0.730 0.000 0.000
|
|
0.294 0.436 0.270 0.000 0.000
|
|
0.000 0.000 0.000 0.963 0.037
|
|
0.589 0.411 0.000 0.000 0.000
|
|
occupations:
|
|
0.708 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.676 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.676 0.000 0.000
|
|
0.000 0.000 0.000 0.708 -0.000
|
|
0.000 0.000 0.000 -0.000 0.676
|
|
atomic mag. moment = 0.433879
|
|
N of occupied +U levels = 7.323119
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1430
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -424.63385665 Ry
|
|
Harris-Foulkes estimate = -424.63181748 Ry
|
|
estimated scf accuracy < 0.00437430 Ry
|
|
|
|
total magnetization = 0.54 Bohr mag/cell
|
|
absolute magnetization = 0.65 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-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) = 3.81970 3.51018 7.32988
|
|
spin 1
|
|
eigenvalues:
|
|
0.744 0.744 0.777 0.777 0.777
|
|
eigenvectors:
|
|
0.042 0.958 0.000 0.000 0.000
|
|
0.000 0.000 0.124 0.164 0.712
|
|
0.000 0.000 0.287 0.426 0.288
|
|
0.958 0.042 0.000 0.000 0.000
|
|
0.000 0.000 0.590 0.410 0.000
|
|
occupations:
|
|
0.744 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.777 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.777 0.000 0.000
|
|
0.000 0.000 0.000 0.744 -0.000
|
|
0.000 0.000 0.000 -0.000 0.777
|
|
spin 2
|
|
eigenvalues:
|
|
0.695 0.695 0.695 0.712 0.712
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.132 0.868
|
|
0.134 0.142 0.723 0.000 0.000
|
|
0.329 0.394 0.277 0.000 0.000
|
|
0.000 0.000 0.000 0.868 0.132
|
|
0.537 0.463 0.000 0.000 0.000
|
|
occupations:
|
|
0.712 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.695 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.695 0.000 0.000
|
|
0.000 0.000 0.000 0.712 -0.000
|
|
0.000 0.000 0.000 -0.000 0.695
|
|
atomic mag. moment = 0.309519
|
|
N of occupied +U levels = 7.329882
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1432
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -424.63326340 Ry
|
|
Harris-Foulkes estimate = -424.63530605 Ry
|
|
estimated scf accuracy < 0.00181207 Ry
|
|
|
|
total magnetization = 0.40 Bohr mag/cell
|
|
absolute magnetization = 0.46 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-05, 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) = 3.73212 3.62459 7.35671
|
|
spin 1
|
|
eigenvalues:
|
|
0.726 0.726 0.760 0.760 0.760
|
|
eigenvectors:
|
|
0.041 0.959 0.000 0.000 0.000
|
|
0.000 0.000 0.131 0.129 0.740
|
|
0.000 0.000 0.319 0.422 0.259
|
|
0.959 0.041 0.000 0.000 0.000
|
|
0.000 0.000 0.550 0.449 0.001
|
|
occupations:
|
|
0.726 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.760 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.760 0.000 0.000
|
|
0.000 0.000 0.000 0.726 -0.000
|
|
0.000 0.000 0.000 -0.000 0.760
|
|
spin 2
|
|
eigenvalues:
|
|
0.723 0.723 0.726 0.726 0.726
|
|
eigenvectors:
|
|
0.068 0.932 0.000 0.000 0.000
|
|
0.000 0.000 0.154 0.257 0.589
|
|
0.000 0.000 0.315 0.280 0.405
|
|
0.932 0.068 0.000 0.000 0.000
|
|
0.000 0.000 0.532 0.463 0.006
|
|
occupations:
|
|
0.723 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.726 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.726 0.000 0.000
|
|
0.000 0.000 0.000 0.723 -0.000
|
|
0.000 0.000 0.000 -0.000 0.726
|
|
atomic mag. moment = 0.107526
|
|
N of occupied +U levels = 7.356707
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1431
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -424.63655557 Ry
|
|
Harris-Foulkes estimate = -424.63643174 Ry
|
|
estimated scf accuracy < 0.00029186 Ry
|
|
|
|
total magnetization = 0.14 Bohr mag/cell
|
|
absolute magnetization = 0.14 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, 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) = 3.73057 3.62591 7.35648
|
|
spin 1
|
|
eigenvalues:
|
|
0.726 0.726 0.760 0.760 0.760
|
|
eigenvectors:
|
|
0.330 0.670 0.000 0.000 0.000
|
|
0.000 0.000 0.141 0.193 0.666
|
|
0.000 0.000 0.307 0.360 0.334
|
|
0.670 0.330 0.000 0.000 0.000
|
|
0.000 0.000 0.552 0.448 0.000
|
|
occupations:
|
|
0.726 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.760 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.760 0.000 0.000
|
|
0.000 0.000 0.000 0.726 -0.000
|
|
0.000 0.000 0.000 -0.000 0.760
|
|
spin 2
|
|
eigenvalues:
|
|
0.723 0.723 0.727 0.727 0.727
|
|
eigenvectors:
|
|
0.092 0.908 0.000 0.000 0.000
|
|
0.000 0.000 0.126 0.220 0.654
|
|
0.000 0.000 0.269 0.386 0.346
|
|
0.908 0.092 0.000 0.000 0.000
|
|
0.000 0.000 0.605 0.394 0.000
|
|
occupations:
|
|
0.723 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.727 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.727 0.000 0.000
|
|
0.000 0.000 0.000 0.723 -0.000
|
|
0.000 0.000 0.000 -0.000 0.727
|
|
atomic mag. moment = 0.104668
|
|
N of occupied +U levels = 7.356481
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1432
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -424.63664314 Ry
|
|
Harris-Foulkes estimate = -424.63655706 Ry
|
|
estimated scf accuracy < 0.00024182 Ry
|
|
|
|
total magnetization = 0.13 Bohr mag/cell
|
|
absolute magnetization = 0.14 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-06, 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) = 3.73407 3.62214 7.35621
|
|
spin 1
|
|
eigenvalues:
|
|
0.728 0.728 0.760 0.760 0.760
|
|
eigenvectors:
|
|
0.079 0.921 0.000 0.000 0.000
|
|
0.000 0.000 0.138 0.216 0.646
|
|
0.000 0.000 0.290 0.357 0.353
|
|
0.921 0.079 0.000 0.000 0.000
|
|
0.000 0.000 0.572 0.427 0.001
|
|
occupations:
|
|
0.728 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.760 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.760 0.000 0.000
|
|
0.000 0.000 0.000 0.728 -0.000
|
|
0.000 0.000 0.000 -0.000 0.760
|
|
spin 2
|
|
eigenvalues:
|
|
0.721 0.721 0.727 0.727 0.727
|
|
eigenvectors:
|
|
0.041 0.959 0.000 0.000 0.000
|
|
0.000 0.000 0.142 0.179 0.679
|
|
0.000 0.000 0.314 0.365 0.321
|
|
0.959 0.041 0.000 0.000 0.000
|
|
0.000 0.000 0.544 0.456 0.000
|
|
occupations:
|
|
0.721 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.727 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.727 0.000 0.000
|
|
0.000 0.000 0.000 0.721 -0.000
|
|
0.000 0.000 0.000 -0.000 0.727
|
|
atomic mag. moment = 0.111934
|
|
N of occupied +U levels = 7.356207
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1432
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -424.63671266 Ry
|
|
Harris-Foulkes estimate = -424.63664859 Ry
|
|
estimated scf accuracy < 0.00018235 Ry
|
|
|
|
total magnetization = 0.14 Bohr mag/cell
|
|
absolute magnetization = 0.15 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-06, 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) = 3.74475 3.61018 7.35494
|
|
spin 1
|
|
eigenvalues:
|
|
0.731 0.731 0.761 0.761 0.761
|
|
eigenvectors:
|
|
0.059 0.941 0.000 0.000 0.000
|
|
0.000 0.000 0.113 0.135 0.752
|
|
0.000 0.000 0.279 0.475 0.246
|
|
0.941 0.059 0.000 0.000 0.000
|
|
0.000 0.000 0.608 0.391 0.001
|
|
occupations:
|
|
0.731 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.761 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.761 0.000 0.000
|
|
0.000 0.000 0.000 0.731 -0.000
|
|
0.000 0.000 0.000 -0.000 0.761
|
|
spin 2
|
|
eigenvalues:
|
|
0.718 0.718 0.725 0.725 0.725
|
|
eigenvectors:
|
|
0.463 0.537 0.000 0.000 0.000
|
|
0.000 0.000 0.124 0.172 0.704
|
|
0.000 0.000 0.282 0.422 0.296
|
|
0.537 0.463 0.000 0.000 0.000
|
|
0.000 0.000 0.594 0.406 0.000
|
|
occupations:
|
|
0.718 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.725 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.725 0.000 0.000
|
|
0.000 0.000 0.000 0.718 -0.000
|
|
0.000 0.000 0.000 -0.000 0.725
|
|
atomic mag. moment = 0.134569
|
|
N of occupied +U levels = 7.354936
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1429
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -424.63619614 Ry
|
|
Harris-Foulkes estimate = -424.63674083 Ry
|
|
estimated scf accuracy < 0.00012030 Ry
|
|
|
|
total magnetization = 0.17 Bohr mag/cell
|
|
absolute magnetization = 0.18 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.68E-07, 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) = 3.78619 3.55993 7.34611
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.770 0.770 0.770
|
|
eigenvectors:
|
|
0.198 0.802 0.000 0.000 0.000
|
|
0.000 0.000 0.140 0.127 0.733
|
|
0.000 0.000 0.331 0.403 0.266
|
|
0.802 0.198 0.000 0.000 0.000
|
|
0.000 0.000 0.528 0.471 0.001
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.770 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.770 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.770
|
|
spin 2
|
|
eigenvalues:
|
|
0.708 0.708 0.715 0.715 0.715
|
|
eigenvectors:
|
|
0.042 0.958 0.000 0.000 0.000
|
|
0.000 0.000 0.149 0.153 0.697
|
|
0.000 0.000 0.338 0.359 0.303
|
|
0.958 0.042 0.000 0.000 0.000
|
|
0.000 0.000 0.513 0.487 0.000
|
|
occupations:
|
|
0.708 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.715 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.715 0.000 0.000
|
|
0.000 0.000 0.000 0.708 -0.000
|
|
0.000 0.000 0.000 -0.000 0.715
|
|
atomic mag. moment = 0.226258
|
|
N of occupied +U levels = 7.346114
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -424.63684584 Ry
|
|
Harris-Foulkes estimate = -424.63683535 Ry
|
|
estimated scf accuracy < 0.00004044 Ry
|
|
|
|
total magnetization = 0.29 Bohr mag/cell
|
|
absolute magnetization = 0.32 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-07, avg # of iterations = 1.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.77848 3.56975 7.34824
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.767 0.767 0.767
|
|
eigenvectors:
|
|
0.093 0.907 0.000 0.000 0.000
|
|
0.000 0.000 0.123 0.125 0.752
|
|
0.000 0.000 0.307 0.446 0.247
|
|
0.907 0.093 0.000 0.000 0.000
|
|
0.000 0.000 0.570 0.429 0.002
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.767 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.767 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.767
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.718 0.718 0.718
|
|
eigenvectors:
|
|
0.058 0.942 0.000 0.000 0.000
|
|
0.000 0.000 0.158 0.345 0.497
|
|
0.000 0.000 0.298 0.217 0.485
|
|
0.942 0.058 0.000 0.000 0.000
|
|
0.000 0.000 0.544 0.438 0.018
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.718 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.718 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.718
|
|
atomic mag. moment = 0.208733
|
|
N of occupied +U levels = 7.348236
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -424.63688281 Ry
|
|
Harris-Foulkes estimate = -424.63687497 Ry
|
|
estimated scf accuracy < 0.00000914 Ry
|
|
|
|
total magnetization = 0.27 Bohr mag/cell
|
|
absolute magnetization = 0.29 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.08E-08, 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) = 3.77566 3.57318 7.34884
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.767 0.767 0.767
|
|
eigenvectors:
|
|
0.091 0.909 0.000 0.000 0.000
|
|
0.000 0.000 0.130 0.209 0.661
|
|
0.000 0.000 0.279 0.383 0.338
|
|
0.909 0.091 0.000 0.000 0.000
|
|
0.000 0.000 0.591 0.409 0.000
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.767 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.767 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.767
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.720 0.720 0.720
|
|
eigenvectors:
|
|
0.106 0.894 0.000 0.000 0.000
|
|
0.000 0.000 0.129 0.083 0.788
|
|
0.000 0.000 0.344 0.449 0.207
|
|
0.894 0.106 0.000 0.000 0.000
|
|
0.000 0.000 0.527 0.468 0.005
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.720 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.720 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.720
|
|
atomic mag. moment = 0.202484
|
|
N of occupied +U levels = 7.348844
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -424.63688472 Ry
|
|
Harris-Foulkes estimate = -424.63688643 Ry
|
|
estimated scf accuracy < 0.00000478 Ry
|
|
|
|
total magnetization = 0.26 Bohr mag/cell
|
|
absolute magnetization = 0.28 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.65E-08, avg # of iterations = 1.9
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.77074 3.57933 7.35006
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.765 0.765 0.765
|
|
eigenvectors:
|
|
0.051 0.949 0.000 0.000 0.000
|
|
0.000 0.000 0.109 0.100 0.791
|
|
0.000 0.000 0.289 0.506 0.205
|
|
0.949 0.051 0.000 0.000 0.000
|
|
0.000 0.000 0.602 0.394 0.004
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.765 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.765 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.765
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.722 0.722 0.722
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.148 0.172 0.680
|
|
0.000 0.000 0.328 0.352 0.320
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.524 0.476 0.000
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.722 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.722 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.722
|
|
atomic mag. moment = 0.191409
|
|
N of occupied +U levels = 7.350061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -424.63689185 Ry
|
|
Harris-Foulkes estimate = -424.63689432 Ry
|
|
estimated scf accuracy < 0.00000062 Ry
|
|
|
|
total magnetization = 0.25 Bohr mag/cell
|
|
absolute magnetization = 0.27 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.44E-09, 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) = 3.76785 3.58271 7.35056
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.026 0.974 0.000 0.000 0.000
|
|
0.000 0.000 0.123 0.093 0.784
|
|
0.000 0.000 0.325 0.464 0.212
|
|
0.974 0.026 0.000 0.000 0.000
|
|
0.000 0.000 0.552 0.443 0.004
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.037 0.963 0.000 0.000 0.000
|
|
0.000 0.000 0.158 0.224 0.618
|
|
0.000 0.000 0.320 0.301 0.379
|
|
0.963 0.037 0.000 0.000 0.000
|
|
0.000 0.000 0.522 0.475 0.002
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185141
|
|
N of occupied +U levels = 7.350560
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -424.63689697 Ry
|
|
Harris-Foulkes estimate = -424.63689529 Ry
|
|
estimated scf accuracy < 9.9E-09 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.51E-11, 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) = 3.76805 3.58246 7.35051
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.041 0.959 0.000 0.000 0.000
|
|
0.000 0.000 0.129 0.148 0.724
|
|
0.000 0.000 0.301 0.423 0.276
|
|
0.959 0.041 0.000 0.000 0.000
|
|
0.000 0.000 0.570 0.429 0.001
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.070 0.930 0.000 0.000 0.000
|
|
0.000 0.000 0.128 0.113 0.759
|
|
0.000 0.000 0.322 0.439 0.239
|
|
0.930 0.070 0.000 0.000 0.000
|
|
0.000 0.000 0.551 0.447 0.002
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185599
|
|
N of occupied +U levels = 7.350511
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -424.63689706 Ry
|
|
Harris-Foulkes estimate = -424.63689700 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-11, 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) = 3.76813 3.58236 7.35049
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.085 0.915 0.000 0.000 0.000
|
|
0.000 0.000 0.157 0.311 0.532
|
|
0.000 0.000 0.299 0.245 0.456
|
|
0.915 0.085 0.000 0.000 0.000
|
|
0.000 0.000 0.544 0.444 0.012
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.042 0.958 0.000 0.000 0.000
|
|
0.000 0.000 0.140 0.133 0.727
|
|
0.000 0.000 0.331 0.397 0.272
|
|
0.958 0.042 0.000 0.000 0.000
|
|
0.000 0.000 0.529 0.470 0.001
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185777
|
|
N of occupied +U levels = 7.350488
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689707 Ry
|
|
estimated scf accuracy < 1.7E-10 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.32E-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) = 3.76810 3.58240 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.210 0.790 0.000 0.000 0.000
|
|
0.000 0.000 0.135 0.098 0.767
|
|
0.000 0.000 0.340 0.431 0.229
|
|
0.790 0.210 0.000 0.000 0.000
|
|
0.000 0.000 0.525 0.471 0.003
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.043 0.957 0.000 0.000 0.000
|
|
0.000 0.000 0.138 0.234 0.628
|
|
0.000 0.000 0.286 0.343 0.371
|
|
0.957 0.043 0.000 0.000 0.000
|
|
0.000 0.000 0.575 0.423 0.002
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185694
|
|
N of occupied +U levels = 7.350496
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 7.2E-11 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.01E-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) = 3.76807 3.58244 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.046 0.954 0.000 0.000 0.000
|
|
0.000 0.000 0.147 0.177 0.676
|
|
0.000 0.000 0.323 0.354 0.324
|
|
0.954 0.046 0.000 0.000 0.000
|
|
0.000 0.000 0.531 0.469 0.000
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.004 0.996 0.000 0.000 0.000
|
|
0.000 0.000 0.132 0.248 0.619
|
|
0.000 0.000 0.275 0.347 0.378
|
|
0.996 0.004 0.000 0.000 0.000
|
|
0.000 0.000 0.593 0.405 0.002
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185632
|
|
N of occupied +U levels = 7.350503
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 3.4E-11 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-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) = 3.76809 3.58241 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.077 0.923 0.000 0.000 0.000
|
|
0.000 0.000 0.123 0.144 0.733
|
|
0.000 0.000 0.293 0.440 0.266
|
|
0.923 0.077 0.000 0.000 0.000
|
|
0.000 0.000 0.583 0.416 0.001
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.165 0.835 0.000 0.000 0.000
|
|
0.000 0.000 0.116 0.078 0.806
|
|
0.000 0.000 0.307 0.507 0.186
|
|
0.835 0.165 0.000 0.000 0.000
|
|
0.000 0.000 0.577 0.415 0.008
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185675
|
|
N of occupied +U levels = 7.350498
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 1.5E-12 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 30.00 Ry beta= 0.70
|
|
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) = 3.76809 3.58241 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.042 0.958 0.000 0.000 0.000
|
|
0.000 0.000 0.146 0.168 0.686
|
|
0.000 0.000 0.324 0.362 0.314
|
|
0.958 0.042 0.000 0.000 0.000
|
|
0.000 0.000 0.530 0.470 0.000
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.117 0.883 0.000 0.000 0.000
|
|
0.000 0.000 0.137 0.119 0.744
|
|
0.000 0.000 0.335 0.411 0.255
|
|
0.883 0.117 0.000 0.000 0.000
|
|
0.000 0.000 0.528 0.470 0.001
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185672
|
|
N of occupied +U levels = 7.350499
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 3.6E-13 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 30.00 Ry beta= 0.70
|
|
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) = 3.76808 3.58241 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.051 0.949 0.000 0.000 0.000
|
|
0.000 0.000 0.123 0.123 0.755
|
|
0.000 0.000 0.307 0.449 0.244
|
|
0.949 0.051 0.000 0.000 0.000
|
|
0.000 0.000 0.570 0.428 0.002
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.391 0.609 0.000 0.000 0.000
|
|
0.000 0.000 0.119 0.180 0.701
|
|
0.000 0.000 0.270 0.431 0.299
|
|
0.609 0.391 0.000 0.000 0.000
|
|
0.000 0.000 0.611 0.389 0.000
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185669
|
|
N of occupied +U levels = 7.350499
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 2.2E-14 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 30.00 Ry beta= 0.70
|
|
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) = 3.76808 3.58241 7.35050
|
|
spin 1
|
|
eigenvalues:
|
|
0.738 0.738 0.764 0.764 0.764
|
|
eigenvectors:
|
|
0.036 0.964 0.000 0.000 0.000
|
|
0.000 0.000 0.122 0.149 0.730
|
|
0.000 0.000 0.288 0.443 0.270
|
|
0.964 0.036 0.000 0.000 0.000
|
|
0.000 0.000 0.591 0.409 0.001
|
|
occupations:
|
|
0.738 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.764 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.764 0.000 0.000
|
|
0.000 0.000 0.000 0.738 -0.000
|
|
0.000 0.000 0.000 -0.000 0.764
|
|
spin 2
|
|
eigenvalues:
|
|
0.707 0.707 0.723 0.723 0.723
|
|
eigenvectors:
|
|
0.029 0.971 0.000 0.000 0.000
|
|
0.000 0.000 0.138 0.258 0.604
|
|
0.000 0.000 0.278 0.329 0.393
|
|
0.971 0.029 0.000 0.000 0.000
|
|
0.000 0.000 0.584 0.413 0.003
|
|
occupations:
|
|
0.707 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.723 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.723 0.000 0.000
|
|
0.000 0.000 0.000 0.707 -0.000
|
|
0.000 0.000 0.000 -0.000 0.723
|
|
atomic mag. moment = 0.185669
|
|
N of occupied +U levels = 7.350499
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1428
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 16.6487 magn: 0.2486 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 193 PWs) bands (ev):
|
|
|
|
-89.1415 -44.3788 -42.7380 -42.7380 9.9653 16.5898 17.4430 17.4430
|
|
18.4809 18.4809 38.3538 42.7409 44.4521
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0691 1.0691
|
|
0.0002 0.0002 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 204 PWs) bands (ev):
|
|
|
|
-89.1963 -45.1739 -44.2844 -43.9539 12.6376 15.3564 16.4933 16.7121
|
|
17.5118 17.6464 30.6219 35.9991 43.2689
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0831 1.0100 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 204 PWs) bands (ev):
|
|
|
|
-89.1807 -45.0612 -44.2446 -44.1086 14.1025 15.8742 16.4845 16.9901
|
|
17.2893 19.3007 24.7074 37.1018 39.4318
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003
|
|
1.0217 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 196 PWs) bands (ev):
|
|
|
|
-89.1525 -44.9502 -43.1412 -43.0403 11.4355 16.0969 16.9650 17.2088
|
|
17.8206 18.6081 34.6356 39.7708 40.2056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 1.0086
|
|
0.6268 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 205 PWs) bands (ev):
|
|
|
|
-89.1957 -45.2092 -44.6240 -44.0388 13.4835 15.4029 16.4025 16.6558
|
|
17.4932 17.9867 31.6305 34.8287 35.7799
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0812 0.2209 0.0000 0.0000 0.0000
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 206 PWs) bands (ev):
|
|
|
|
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
|
|
17.2112 22.7137 26.1730 29.6134 32.1899
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004
|
|
1.0088 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 204 PWs) bands (ev):
|
|
|
|
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
|
|
17.3917 19.3678 27.8846 33.2549 36.4963
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0518 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 209 PWs) bands (ev):
|
|
|
|
-89.2177 -45.3969 -45.0921 -44.7355 13.7975 14.6298 16.4352 17.0718
|
|
17.3895 20.3315 28.6278 30.1636 33.6400
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011
|
|
1.0510 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 204 PWs) bands (ev):
|
|
|
|
-89.1915 -45.0625 -44.1864 -44.1864 13.4166 16.3593 16.7116 16.7116
|
|
17.1277 17.1277 27.1015 40.5624 42.7052
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0028 1.0028 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 208 PWs) bands (ev):
|
|
|
|
-89.2020 -45.3031 -44.9538 -44.3833 14.3052 15.0665 15.7732 16.7396
|
|
17.2127 21.4703 24.9693 30.9902 37.7695
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0090 0.0000 0.0000 0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 193 PWs) bands (ev):
|
|
|
|
-88.8492 -44.0934 -42.4536 -42.4536 9.9649 16.9067 17.7585 17.7585
|
|
18.7795 18.7795 38.3784 42.7068 44.4873
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 204 PWs) bands (ev):
|
|
|
|
-88.9033 -44.8891 -43.9990 -43.6688 12.6732 15.6450 16.7914 17.0036
|
|
17.8419 17.9504 30.6855 36.0320 43.2623
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003
|
|
0.5678 0.2930 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 204 PWs) bands (ev):
|
|
|
|
-88.8873 -44.7771 -43.9595 -43.8236 14.3252 16.0478 16.7882 17.2863
|
|
17.6233 19.4581 24.8372 37.1173 39.4813
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0210
|
|
1.0364 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 196 PWs) bands (ev):
|
|
|
|
-88.8600 -44.6650 -42.8567 -42.7557 11.4415 16.4012 17.2929 17.4952
|
|
18.1401 18.9029 34.6821 39.8196 40.1980
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0225 1.0815
|
|
0.0467 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 205 PWs) bands (ev):
|
|
|
|
-88.9028 -44.9244 -44.3387 -43.7537 13.5599 15.6939 16.7010 16.9906
|
|
17.8013 18.2226 31.6817 34.8687 35.8200
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003
|
|
0.6798 0.0158 0.0000 0.0000 0.0000
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 206 PWs) bands (ev):
|
|
|
|
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
|
|
17.5578 22.8156 26.2562 29.6768 32.2395
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0274
|
|
1.0780 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 204 PWs) bands (ev):
|
|
|
|
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
|
|
17.7233 19.5865 27.9667 33.2970 36.5389
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0059
|
|
0.8750 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 209 PWs) bands (ev):
|
|
|
|
-88.9246 -45.1124 -44.8067 -44.4504 14.0192 14.9052 16.7382 17.4148
|
|
17.6991 20.4124 28.7043 30.2159 33.6715
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0598
|
|
0.9249 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 204 PWs) bands (ev):
|
|
|
|
-88.8981 -44.7784 -43.9013 -43.9013 13.5279 16.5130 17.0060 17.0060
|
|
17.4607 17.4607 27.2023 40.5128 42.7599
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0004
|
|
1.0742 1.0742 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 208 PWs) bands (ev):
|
|
|
|
-88.9089 -45.0183 -44.6683 -44.0986 14.5621 15.2864 16.0434 17.0437
|
|
17.5426 21.5998 25.0696 31.0436 37.8170
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007
|
|
1.0815 0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is 17.9045 ev
|
|
|
|
! total energy = -424.63689708 Ry
|
|
Harris-Foulkes estimate = -424.63689708 Ry
|
|
estimated scf accuracy < 5.0E-16 Ry
|
|
|
|
total all-electron energy = -3037.069005 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -177.79045036 Ry
|
|
hartree contribution = 101.02362586 Ry
|
|
xc contribution = -33.99224477 Ry
|
|
ewald contribution = -223.38275372 Ry
|
|
Hubbard energy = 0.14280113 Ry
|
|
one-center paw contrib. = -90.64070403 Ry
|
|
-> PAW hartree energy AE = 301.06044275 Ry
|
|
-> PAW hartree energy PS = -299.44072841 Ry
|
|
-> PAW xc energy AE = -126.70361447 Ry
|
|
-> PAW xc energy PS = 34.44319611 Ry
|
|
-> total E_H with PAW = 102.64334020 Ry
|
|
-> total E_XC with PAW = -126.25266314 Ry
|
|
smearing contrib. (-TS) = 0.00282880 Ry
|
|
|
|
total magnetization = 0.24 Bohr mag/cell
|
|
absolute magnetization = 0.26 Bohr mag/cell
|
|
|
|
convergence has been achieved in 23 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 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
|
|
The ionic contribution to forces
|
|
atom 1 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
|
|
The core correction contribution to forces
|
|
atom 1 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
|
|
The SCF correction term to forces
|
|
atom 1 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= -35742.17
|
|
-0.24297037 -0.00000000 0.00000000 -35742.17 -0.00 0.00
|
|
-0.00000000 -0.24297037 0.00000000 -0.00 -35742.17 0.00
|
|
0.00000000 0.00000000 -0.24297037 0.00 0.00 -35742.17
|
|
|
|
kinetic stress (kbar) 133374.80 -0.00 -0.00
|
|
0.00 133374.80 0.00
|
|
-0.00 0.00 133374.80
|
|
|
|
local stress (kbar) 15752.77 0.00 0.00
|
|
0.00 15752.77 -0.00
|
|
0.00 -0.00 15752.77
|
|
|
|
nonloc. stress (kbar) -80770.73 0.00 0.00
|
|
0.00 -80770.73 -0.00
|
|
0.00 -0.00 -80770.73
|
|
|
|
hartree stress (kbar) 67378.97 0.00 -0.00
|
|
0.00 67378.97 0.00
|
|
-0.00 0.00 67378.97
|
|
|
|
exc-cor stress (kbar) -20250.13 -0.00 0.00
|
|
-0.00 -20250.13 -0.00
|
|
0.00 -0.00 -20250.13
|
|
|
|
corecor stress (kbar) -1469.30 -0.00 0.00
|
|
-0.00 -1469.30 -0.00
|
|
0.00 -0.00 -1469.30
|
|
|
|
ewald stress (kbar)-148987.91 -0.00 0.00
|
|
-0.00-148987.91 0.00
|
|
0.00 0.00-148987.91
|
|
|
|
hubbard stress (kbar) -770.65 -0.00 0.00
|
|
-0.00 -770.65 -0.00
|
|
0.00 -0.00 -770.65
|
|
|
|
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 ./nickel.save/
|
|
|
|
init_run : 0.74s CPU 0.75s WALL ( 1 calls)
|
|
electrons : 10.10s CPU 10.16s WALL ( 1 calls)
|
|
forces : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
stress : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 20 calls)
|
|
potinit : 0.35s CPU 0.35s WALL ( 1 calls)
|
|
hinit0 : 0.31s CPU 0.31s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.93s CPU 1.96s WALL ( 23 calls)
|
|
sum_band : 0.67s CPU 0.69s WALL ( 23 calls)
|
|
v_of_rho : 0.29s CPU 0.30s WALL ( 24 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
v_xc : 0.31s CPU 0.32s WALL ( 26 calls)
|
|
newd : 0.14s CPU 0.14s WALL ( 24 calls)
|
|
PAW_pot : 7.35s CPU 7.35s WALL ( 24 calls)
|
|
mix_rho : 0.03s CPU 0.02s WALL ( 23 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.10s CPU 0.07s WALL ( 1200 calls)
|
|
cegterg : 1.82s CPU 1.81s WALL ( 460 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 460 calls)
|
|
addusdens : 0.29s CPU 0.29s WALL ( 23 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.43s CPU 1.47s WALL ( 1234 calls)
|
|
s_psi : 0.02s CPU 0.02s WALL ( 1454 calls)
|
|
g_psi : 0.02s CPU 0.01s WALL ( 754 calls)
|
|
cdiaghg : 0.32s CPU 0.26s WALL ( 1214 calls)
|
|
cegterg:over : 0.05s CPU 0.04s WALL ( 754 calls)
|
|
cegterg:upda : 0.02s CPU 0.02s WALL ( 754 calls)
|
|
cegterg:last : 0.00s CPU 0.01s WALL ( 460 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 1234 calls)
|
|
vloc_psi : 1.37s CPU 1.40s WALL ( 1234 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 1234 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 1234 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.06s WALL ( 4808 calls)
|
|
fft : 0.08s CPU 0.06s WALL ( 638 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 94 calls)
|
|
fftw : 1.46s CPU 1.51s WALL ( 33328 calls)
|
|
interpolate : 0.02s CPU 0.01s WALL ( 48 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.01s WALL ( 23 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 1234 calls)
|
|
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.11s CPU 0.12s WALL ( 1 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 7.35s CPU 7.35s WALL ( 24 calls)
|
|
PAW_symme : 0.04s CPU 0.04s WALL ( 47 calls)
|
|
|
|
PWSCF : 11.56s CPU 11.66s WALL
|
|
|
|
|
|
This run was terminated on: 9: 5: 5 6Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|