mirror of https://gitlab.com/QEF/q-e.git
1835 lines
63 KiB
Plaintext
1835 lines
63 KiB
Plaintext
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Program PWSCF v.6.5 starts on 22Apr2020 at 18:40:23
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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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Fft bands division: nmany = 1
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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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.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 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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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 813 409 133 11627 4145 731
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bravais-lattice index = 0
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lattice parameter (alat) = 7.8800 a.u.
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unit-cell volume = 244.6519 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-10
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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= PBESOL
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( 1 4 10 8 0 0 0)
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celldm(1)= 7.880000 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 0.500000 0.500000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 0.500000 0.500000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.500000 -0.500000 -0.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( -0.500000 -0.500000 1.500000 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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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 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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PseudoPot. # 2 for Ni read from file:
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../../pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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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 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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PseudoPot. # 3 for O read from file:
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../../pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni1 10.00 58.69300 Ni( 1.00)
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Ni2 10.00 58.69300 Ni( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni1 0.500
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Ni2 -0.500
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O 0.000
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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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Ni1 2 3.0000 0.0000 0.0000 0.0000
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Ni2 2 3.0000 0.0000 0.0000 0.0000
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12 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 [1,-1,0]
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cryst. s( 2) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 2) = ( 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 = 3 180 deg rotation - cart. axis [-1,0,1]
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cryst. s( 3) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 3) = ( 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 = 4 180 deg rotation - cart. axis [0,1,-1]
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cryst. s( 4) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 4) = ( -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 = 5 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s( 5) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 5) = ( 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 = 6 120 deg rotation - cart. axis [1,1,1]
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cryst. s( 6) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 6) = ( 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 = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -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 = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
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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 inv. 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 inv. 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(10) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(10) = ( 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 = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(11) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(11) = ( 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 = 12 inv. 120 deg rotation - cart. axis [1,1,1]
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cryst. s(12) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s(12) = ( 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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Cartesian axes
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site n. atom positions (alat units)
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1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
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4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni2 tau( 2) = ( 0.5000000 0.5000000 -0.5000000 )
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3 O tau( 3) = ( 0.7500000 -0.2500000 -0.2500000 )
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4 O tau( 4) = ( 1.2500000 0.2500000 -0.7500000 )
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number of k points= 4 Gaussian smearing, width (Ry)= 0.0010
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
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k( 3) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
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Dense grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 4145 G-vectors FFT dimensions: ( 32, 32, 32)
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Dynamical RAM for wfc: 0.16 MB
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Dynamical RAM for wfc (w. buffer): 1.42 MB
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Dynamical RAM for U proj.: 0.08 MB
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Dynamical RAM for U proj. (w. buff.): 0.71 MB
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Dynamical RAM for str. fact: 0.53 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.41 MB
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Dynamical RAM for qrad: 3.41 MB
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Dynamical RAM for rho,v,vnew: 5.24 MB
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Dynamical RAM for rhoin: 1.75 MB
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Dynamical RAM for rho*nmix: 5.68 MB
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Dynamical RAM for G-vectors: 0.70 MB
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Dynamical RAM for h,s,v(r/c): 0.29 MB
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Dynamical RAM for <psi|beta>: 0.02 MB
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Dynamical RAM for psi: 0.63 MB
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Dynamical RAM for hpsi: 0.63 MB
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Dynamical RAM for spsi: 0.63 MB
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Dynamical RAM for wfcinit/wfcrot: 0.43 MB
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Dynamical RAM for addusdens: 33.53 MB
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Dynamical RAM for addusforce: 34.98 MB
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Dynamical RAM for addusstress: 35.93 MB
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Estimated static dynamical RAM per process > 24.71 MB
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Estimated max dynamical RAM per process > 60.64 MB
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Check: negative core charge= -0.000983
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Generating pointlists ...
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 1
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 2
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 3
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Initial potential from superposition of free atoms
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starting charge 31.99953, renormalised to 32.00000
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--- in v_hubbard ---
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Hubbard energy 0.2646
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-------
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 3.00000000
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U( 2) = 3.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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spin 2
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eigenvalues:
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0.600 0.600 0.600 0.600 0.600
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.600 0.000 0.000 0.000 0.000
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0.000 0.600 0.000 0.000 0.000
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0.000 0.000 0.600 0.000 0.000
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0.000 0.000 0.000 0.600 0.000
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0.000 0.000 0.000 0.000 0.600
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atomic mag. moment = 2.00000
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atom 2 Tr[ns(na)] (up, down, total) = 3.00000 5.00000 8.00000
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spin 1
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eigenvalues:
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0.600 0.600 0.600 0.600 0.600
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.600 0.000 0.000 0.000 0.000
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0.000 0.600 0.000 0.000 0.000
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0.000 0.000 0.600 0.000 0.000
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0.000 0.000 0.000 0.600 0.000
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0.000 0.000 0.000 0.000 0.600
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spin 2
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atomic mag. moment = -2.00000
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N of occupied +U levels = 16.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 26 randomized atomic wfcs
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total cpu time spent up to now is 2.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.4
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 3.00000000
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U( 2) = 3.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.81625 3.48058 8.29683
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spin 1
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eigenvalues:
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0.957 0.957 0.967 0.968 0.968
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eigenvectors:
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0.126 0.871 0.000 0.003 0.000
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0.001 0.001 0.333 0.066 0.598
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0.002 0.000 0.333 0.293 0.372
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0.871 0.126 0.000 0.000 0.003
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0.000 0.002 0.333 0.638 0.027
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occupations:
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0.957 -0.000 -0.000 0.000 -0.000
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-0.000 0.967 -0.000 -0.000 0.000
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-0.000 -0.000 0.967 0.000 0.000
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0.000 -0.000 0.000 0.957 -0.000
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-0.000 0.000 0.000 -0.000 0.967
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spin 2
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eigenvalues:
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0.317 0.317 0.945 0.951 0.951
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eigenvectors:
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0.077 0.922 0.000 0.000 0.000
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0.000 0.000 0.333 0.291 0.375
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0.000 0.000 0.333 0.068 0.598
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0.922 0.077 0.000 0.000 0.000
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0.000 0.000 0.333 0.640 0.026
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occupations:
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0.318 0.005 0.005 0.000 0.010
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0.005 0.948 -0.002 0.009 0.002
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0.005 -0.002 0.948 -0.009 0.002
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0.000 0.009 -0.009 0.318 -0.000
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0.010 0.002 0.002 -0.000 0.948
|
|
atomic mag. moment = 1.33567
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.48066 4.81616 8.29682
|
|
spin 1
|
|
eigenvalues:
|
|
0.317 0.317 0.945 0.951 0.951
|
|
eigenvectors:
|
|
0.064 0.936 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.189 0.477
|
|
0.000 0.000 0.333 0.145 0.522
|
|
0.936 0.064 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.001
|
|
occupations:
|
|
0.318 0.005 0.005 0.000 0.010
|
|
0.005 0.949 -0.002 0.009 0.002
|
|
0.005 -0.002 0.949 -0.009 0.002
|
|
0.000 0.009 -0.009 0.318 -0.000
|
|
0.010 0.002 0.002 -0.000 0.949
|
|
spin 2
|
|
eigenvalues:
|
|
0.957 0.957 0.967 0.968 0.968
|
|
eigenvectors:
|
|
0.014 0.983 0.000 0.003 0.000
|
|
0.001 0.001 0.333 0.076 0.589
|
|
0.002 0.000 0.333 0.277 0.387
|
|
0.983 0.014 0.000 0.000 0.003
|
|
0.000 0.002 0.333 0.644 0.021
|
|
occupations:
|
|
0.957 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.967 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.967 0.000 0.000
|
|
0.000 -0.000 0.000 0.957 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.967
|
|
atomic mag. moment = -1.33550
|
|
N of occupied +U levels = 16.593651
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1668
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -266.63202471 Ry
|
|
estimated scf accuracy < 0.60486240 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.32 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-03, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.80340 3.75449 8.55789
|
|
spin 1
|
|
eigenvalues:
|
|
0.952 0.952 0.966 0.967 0.967
|
|
eigenvectors:
|
|
0.057 0.942 0.000 0.001 0.000
|
|
0.000 0.000 0.333 0.113 0.552
|
|
0.001 0.000 0.333 0.226 0.440
|
|
0.942 0.057 0.000 0.000 0.001
|
|
0.000 0.001 0.333 0.659 0.006
|
|
occupations:
|
|
0.952 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.967 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.967 0.000 0.000
|
|
0.000 -0.000 0.000 0.952 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.967
|
|
spin 2
|
|
eigenvalues:
|
|
0.435 0.435 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.125 0.875 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.141 0.526
|
|
0.000 0.000 0.333 0.194 0.473
|
|
0.875 0.125 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.001
|
|
occupations:
|
|
0.436 0.000 0.000 0.000 0.001
|
|
0.000 0.961 -0.000 0.001 0.000
|
|
0.000 -0.000 0.961 -0.001 0.000
|
|
0.000 0.001 -0.001 0.436 -0.000
|
|
0.001 0.000 0.000 -0.000 0.961
|
|
atomic mag. moment = 1.04891
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.75610 4.80353 8.55963
|
|
spin 1
|
|
eigenvalues:
|
|
0.436 0.436 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.119 0.881 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.098 0.568
|
|
0.000 0.000 0.333 0.246 0.421
|
|
0.881 0.119 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.656 0.011
|
|
occupations:
|
|
0.436 0.000 0.000 0.000 0.000
|
|
0.000 0.961 -0.000 0.000 0.000
|
|
0.000 -0.000 0.961 -0.000 0.000
|
|
0.000 0.000 -0.000 0.436 -0.000
|
|
0.000 0.000 0.000 -0.000 0.961
|
|
spin 2
|
|
eigenvalues:
|
|
0.952 0.952 0.966 0.967 0.967
|
|
eigenvectors:
|
|
0.060 0.938 0.000 0.001 0.000
|
|
0.000 0.000 0.333 0.116 0.550
|
|
0.001 0.000 0.333 0.223 0.443
|
|
0.938 0.060 0.000 0.000 0.001
|
|
0.000 0.001 0.333 0.660 0.006
|
|
occupations:
|
|
0.952 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.967 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.967 0.000 0.000
|
|
0.000 -0.000 0.000 0.952 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.967
|
|
atomic mag. moment = -1.04743
|
|
N of occupied +U levels = 17.117527
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1723
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -266.62221511 Ry
|
|
estimated scf accuracy < 0.30778437 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.75 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.62E-04, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.79422 3.38507 8.17929
|
|
spin 1
|
|
eigenvalues:
|
|
0.951 0.951 0.964 0.965 0.965
|
|
eigenvectors:
|
|
0.111 0.889 0.000 0.001 0.000
|
|
0.000 0.000 0.333 0.122 0.544
|
|
0.000 0.000 0.333 0.215 0.451
|
|
0.889 0.111 0.000 0.000 0.001
|
|
0.000 0.000 0.333 0.662 0.004
|
|
occupations:
|
|
0.951 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.964 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.964 0.000 0.000
|
|
0.000 -0.000 0.000 0.951 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.964
|
|
spin 2
|
|
eigenvalues:
|
|
0.254 0.254 0.958 0.960 0.960
|
|
eigenvectors:
|
|
0.349 0.651 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.150 0.517
|
|
0.000 0.000 0.333 0.184 0.482
|
|
0.651 0.349 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.254 -0.000 -0.000 0.000 -0.001
|
|
-0.000 0.959 -0.001 -0.000 0.001
|
|
-0.000 -0.001 0.959 0.000 0.001
|
|
0.000 -0.000 0.000 0.254 -0.000
|
|
-0.001 0.001 0.001 -0.000 0.959
|
|
atomic mag. moment = 1.40916
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.38407 4.79388 8.17795
|
|
spin 1
|
|
eigenvalues:
|
|
0.253 0.253 0.958 0.960 0.960
|
|
eigenvectors:
|
|
0.094 0.906 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.182 0.485
|
|
0.000 0.000 0.333 0.152 0.514
|
|
0.906 0.094 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.000
|
|
occupations:
|
|
0.253 -0.000 -0.000 0.000 -0.001
|
|
-0.000 0.959 -0.001 -0.001 0.001
|
|
-0.000 -0.001 0.959 0.001 0.001
|
|
0.000 -0.001 0.001 0.253 -0.000
|
|
-0.001 0.001 0.001 -0.000 0.959
|
|
spin 2
|
|
eigenvalues:
|
|
0.951 0.951 0.964 0.965 0.965
|
|
eigenvectors:
|
|
0.059 0.941 0.000 0.001 0.000
|
|
0.000 0.000 0.333 0.111 0.555
|
|
0.000 0.000 0.333 0.229 0.438
|
|
0.941 0.059 0.000 0.000 0.001
|
|
0.000 0.000 0.333 0.659 0.007
|
|
occupations:
|
|
0.951 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.964 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.964 0.000 0.000
|
|
0.000 -0.000 0.000 0.951 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.964
|
|
atomic mag. moment = -1.40980
|
|
N of occupied +U levels = 16.357239
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1684
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -266.66596956 Ry
|
|
estimated scf accuracy < 0.33225074 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.33 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.62E-04, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.79289 3.65099 8.44388
|
|
spin 1
|
|
eigenvalues:
|
|
0.947 0.947 0.966 0.966 0.966
|
|
eigenvectors:
|
|
0.038 0.962 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.137 0.530
|
|
0.000 0.000 0.333 0.198 0.468
|
|
0.962 0.038 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.664 0.002
|
|
occupations:
|
|
0.947 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.947 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.382 0.382 0.962 0.963 0.963
|
|
eigenvectors:
|
|
0.080 0.920 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.155 0.512
|
|
0.000 0.000 0.333 0.179 0.488
|
|
0.920 0.080 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.000
|
|
occupations:
|
|
0.382 -0.001 -0.001 0.000 -0.003
|
|
-0.001 0.962 -0.000 -0.002 0.000
|
|
-0.001 -0.000 0.962 0.002 0.000
|
|
0.000 -0.002 0.002 0.382 -0.000
|
|
-0.003 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.14191
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.65222 4.79311 8.44533
|
|
spin 1
|
|
eigenvalues:
|
|
0.383 0.383 0.962 0.963 0.963
|
|
eigenvectors:
|
|
0.122 0.878 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.143 0.524
|
|
0.000 0.000 0.333 0.191 0.475
|
|
0.878 0.122 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.001
|
|
occupations:
|
|
0.383 -0.001 -0.001 0.000 -0.003
|
|
-0.001 0.962 -0.000 -0.002 0.000
|
|
-0.001 -0.000 0.962 0.002 0.000
|
|
0.000 -0.002 0.002 0.383 -0.000
|
|
-0.003 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.947 0.947 0.966 0.966 0.966
|
|
eigenvectors:
|
|
0.082 0.917 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.149 0.518
|
|
0.000 0.000 0.333 0.185 0.481
|
|
0.917 0.082 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.947 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.947 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.14090
|
|
N of occupied +U levels = 16.889209
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1695
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -266.72555296 Ry
|
|
estimated scf accuracy < 0.01394542 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.89 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.36E-05, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78958 3.62614 8.41572
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.058 0.942 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.132 0.535
|
|
0.000 0.000 0.333 0.204 0.462
|
|
0.942 0.058 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.664 0.003
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.371 0.371 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.181 0.819 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.133 0.534
|
|
0.000 0.000 0.333 0.203 0.464
|
|
0.819 0.181 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.664 0.002
|
|
occupations:
|
|
0.371 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.003 0.000
|
|
-0.002 -0.000 0.962 0.003 0.000
|
|
0.000 -0.003 0.003 0.371 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16344
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62356 4.78895 8.41251
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.110 0.890 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.156 0.511
|
|
0.000 0.000 0.333 0.178 0.489
|
|
0.890 0.110 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.000
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.003 0.000
|
|
-0.002 -0.000 0.962 0.003 0.000
|
|
0.000 -0.003 0.003 0.369 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.033 0.966 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.117 0.550
|
|
0.000 0.000 0.333 0.222 0.444
|
|
0.966 0.033 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.661 0.006
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16538
|
|
N of occupied +U levels = 16.828228
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1712
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -266.72811083 Ry
|
|
estimated scf accuracy < 0.00028638 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.95E-07, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78652 3.61588 8.40239
|
|
spin 1
|
|
eigenvalues:
|
|
0.945 0.945 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.022 0.978 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.124 0.542
|
|
0.000 0.000 0.333 0.213 0.453
|
|
0.978 0.022 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.663 0.004
|
|
occupations:
|
|
0.945 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.945 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.366 0.366 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.037 0.963 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.104 0.563
|
|
0.000 0.000 0.333 0.239 0.428
|
|
0.963 0.037 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.657 0.009
|
|
occupations:
|
|
0.366 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.366 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.17064
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.63153 4.79025 8.42179
|
|
spin 1
|
|
eigenvalues:
|
|
0.373 0.373 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.192 0.808 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.169 0.498
|
|
0.000 0.000 0.333 0.164 0.502
|
|
0.808 0.192 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.667 0.000
|
|
occupations:
|
|
0.373 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.373 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.947 0.947 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.080 0.920 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.057 0.609
|
|
0.000 0.000 0.333 0.310 0.357
|
|
0.920 0.080 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.633 0.034
|
|
occupations:
|
|
0.947 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.947 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.15872
|
|
N of occupied +U levels = 16.824180
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1715
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -266.72809893 Ry
|
|
estimated scf accuracy < 0.00041528 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.95E-07, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78870 3.62523 8.41394
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.035 0.965 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.114 0.553
|
|
0.000 0.000 0.333 0.226 0.440
|
|
0.965 0.035 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.660 0.006
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.370 0.370 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.340 0.660 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.143 0.524
|
|
0.000 0.000 0.333 0.191 0.475
|
|
0.660 0.340 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.001
|
|
occupations:
|
|
0.370 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.370 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16347
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62172 4.78786 8.40958
|
|
spin 1
|
|
eigenvalues:
|
|
0.368 0.368 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.017 0.983 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.126 0.541
|
|
0.000 0.000 0.333 0.211 0.456
|
|
0.983 0.017 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.663 0.004
|
|
occupations:
|
|
0.368 -0.002 -0.002 0.000 -0.004
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.368 -0.000
|
|
-0.004 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.945 0.945 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.101 0.899 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.121 0.545
|
|
0.000 0.000 0.333 0.216 0.450
|
|
0.899 0.101 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.662 0.005
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16615
|
|
N of occupied +U levels = 16.823521
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1717
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -266.72815753 Ry
|
|
estimated scf accuracy < 0.00002355 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.36E-08, avg # of iterations = 1.9
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78818 3.62352 8.41170
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.107 0.893 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.147 0.519
|
|
0.000 0.000 0.333 0.187 0.480
|
|
0.893 0.107 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.102 0.898 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.123 0.543
|
|
0.000 0.000 0.333 0.214 0.452
|
|
0.898 0.102 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.662 0.004
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16465
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62332 4.78812 8.41144
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.015 0.985 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.189 0.477
|
|
0.000 0.000 0.333 0.145 0.522
|
|
0.985 0.015 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.116 0.884 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.147 0.520
|
|
0.000 0.000 0.333 0.187 0.479
|
|
0.884 0.116 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16480
|
|
N of occupied +U levels = 16.823139
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -266.72816060 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-09, avg # of iterations = 3.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78808 3.62329 8.41137
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.071 0.929 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.151 0.515
|
|
0.000 0.000 0.333 0.182 0.484
|
|
0.929 0.071 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.000
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.254 0.746 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.118 0.549
|
|
0.000 0.000 0.333 0.221 0.446
|
|
0.746 0.254 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.661 0.005
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16479
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62357 4.78812 8.41169
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.090 0.910 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.169 0.498
|
|
0.000 0.000 0.333 0.165 0.502
|
|
0.910 0.090 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.667 0.000
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.107 0.893 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.129 0.538
|
|
0.000 0.000 0.333 0.207 0.459
|
|
0.893 0.107 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.663 0.003
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16455
|
|
N of occupied +U levels = 16.823065
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -266.72816090 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.30E-10, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78809 3.62348 8.41157
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.084 0.915 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.193 0.474
|
|
0.000 0.000 0.333 0.142 0.525
|
|
0.915 0.084 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.001
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.206 0.794 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.134 0.532
|
|
0.000 0.000 0.333 0.201 0.465
|
|
0.794 0.206 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.664 0.002
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16461
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62362 4.78810 8.41172
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.084 0.916 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.108 0.559
|
|
0.000 0.000 0.333 0.234 0.433
|
|
0.916 0.084 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.659 0.008
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.211 0.789 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.091 0.575
|
|
0.000 0.000 0.333 0.256 0.411
|
|
0.789 0.211 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.653 0.014
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16448
|
|
N of occupied +U levels = 16.823290
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -266.72816091 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.31E-11, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62357 8.41168
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.106 0.894 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.138 0.529
|
|
0.000 0.000 0.333 0.197 0.469
|
|
0.894 0.106 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.002
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.006 0.994 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.136 0.530
|
|
0.000 0.000 0.333 0.199 0.467
|
|
0.994 0.006 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.002
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16454
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62360 4.78809 8.41169
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.183 0.817 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.163 0.503
|
|
0.000 0.000 0.333 0.170 0.497
|
|
0.817 0.183 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.667 0.000
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.065 0.935 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.150 0.516
|
|
0.000 0.000 0.333 0.184 0.483
|
|
0.935 0.065 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16449
|
|
N of occupied +U levels = 16.823367
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.59E-12, avg # of iterations = 2.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62353 8.41163
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.156 0.844 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.096 0.570
|
|
0.000 0.000 0.333 0.249 0.418
|
|
0.844 0.156 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.655 0.012
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.161 0.839 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.106 0.561
|
|
0.000 0.000 0.333 0.236 0.430
|
|
0.839 0.161 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.658 0.009
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16458
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62358 4.78810 8.41168
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.195 0.805 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.121 0.545
|
|
0.000 0.000 0.333 0.217 0.450
|
|
0.805 0.195 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.662 0.005
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.041 0.959 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.139 0.528
|
|
0.000 0.000 0.333 0.196 0.471
|
|
0.959 0.041 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.002
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16451
|
|
N of occupied +U levels = 16.823310
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 7.7E-10 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-12, avg # of iterations = 1.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
U( 2) = 3.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62354 8.41165
|
|
spin 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.054 0.945 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.131 0.536
|
|
0.000 0.000 0.333 0.205 0.461
|
|
0.945 0.054 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.664 0.003
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
spin 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.000 0.999 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.185 0.482
|
|
0.000 0.000 0.333 0.149 0.517
|
|
0.999 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
atomic mag. moment = 1.16457
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.62359 4.78810 8.41168
|
|
spin 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.123 0.543
|
|
0.000 0.000 0.333 0.214 0.452
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.662 0.004
|
|
occupations:
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
spin 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors:
|
|
0.105 0.895 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.153 0.513
|
|
0.000 0.000 0.333 0.180 0.486
|
|
0.895 0.105 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.000
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
atomic mag. moment = -1.16451
|
|
N of occupied +U levels = 16.823327
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.1718
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 7.7972 magn: 1.3319 constr: 0.0000
|
|
atom: 2 charge: 7.7963 magn: -1.3319 constr: 0.0000
|
|
atom: 3 charge: 5.6253 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.6253 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-8.8686 -7.5170 3.1909 5.6023 5.6023 8.0280 8.0280 8.1322
|
|
8.9984 9.0079 9.0079 9.0629 9.0629 9.8587 9.8587 10.0152
|
|
13.2877 13.3778 13.3778 17.3781
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6226 -7.4472 4.3104 4.4858 5.3644 5.9225 6.1300 7.0905
|
|
8.0772 8.7954 9.1736 9.2832 10.0124 10.2406 10.3889 10.6791
|
|
12.8924 12.8953 19.4377 19.5882
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.5432 -7.5173 3.1947 4.9299 5.6270 5.6712 7.1285 7.6524
|
|
7.6579 8.7135 8.9259 9.4525 9.6570 10.1589 10.1750 10.3487
|
|
13.4294 13.5012 17.3767 18.0055
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.2569 -8.2509 5.2055 5.3805 5.9936 5.9936 7.3773 7.3773
|
|
8.1749 8.1749 8.9617 9.4021 9.4021 9.7360 10.9060 10.9060
|
|
12.8433 12.8433 16.0820 16.2092
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-8.8686 -7.5170 3.1910 5.6023 5.6023 8.0280 8.0280 8.1324
|
|
8.9984 9.0078 9.0078 9.0630 9.0630 9.8588 9.8588 10.0151
|
|
13.2878 13.3778 13.3778 17.3779
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6226 -7.4471 4.3105 4.4856 5.3642 5.9225 6.1302 7.0905
|
|
8.0771 8.7954 9.1736 9.2831 10.0125 10.2406 10.3898 10.6792
|
|
12.8924 12.8948 19.4359 19.5902
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.5432 -7.5173 3.1947 4.9299 5.6270 5.6709 7.1286 7.6524
|
|
7.6578 8.7135 8.9260 9.4525 9.6571 10.1591 10.1751 10.3494
|
|
13.4293 13.5007 17.3766 18.0057
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.2566 -8.2511 5.2051 5.3811 5.9936 5.9936 7.3773 7.3773
|
|
8.1750 8.1750 8.9614 9.4022 9.4022 9.7362 10.9060 10.9060
|
|
12.8433 12.8433 16.0848 16.2062
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is 12.4891 ev
|
|
|
|
! total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 1.5E-11 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -266.72816092 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -29.27195713 Ry
|
|
hartree contribution = 53.64292060 Ry
|
|
xc contribution = -99.82187080 Ry
|
|
ewald contribution = -191.44903257 Ry
|
|
Hubbard energy = 0.17177898 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.00221913 0.00221913 0.00221913
|
|
atom 4 type 3 force = -0.00221913 -0.00221913 -0.00221913
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.00032877 0.00032877 0.00032877
|
|
atom 4 type 3 force = -0.00032877 -0.00032877 -0.00032877
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 4 type 3 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 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = -0.00096312 -0.00096312 -0.00096312
|
|
atom 4 type 3 force = 0.00096312 0.00096312 0.00096312
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000
|
|
atom 3 type 3 force = 0.00285023 0.00285023 0.00285023
|
|
atom 4 type 3 force = -0.00285023 -0.00285023 -0.00285023
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = -0.00000006 -0.00000006 -0.00000006
|
|
atom 4 type 3 force = 0.00000006 0.00000006 0.00000006
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
|
|
atom 3 type 3 force = 0.00000330 0.00000330 0.00000330
|
|
atom 4 type 3 force = -0.00000330 -0.00000330 -0.00000330
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Total force = 0.005436 Total SCF correction = 0.000008
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|
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Computing stress (Cartesian axis) and pressure
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|
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total stress (Ry/bohr**3) (kbar) P= -1580.06
|
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-0.01074102 -0.00025855 -0.00025855 -1580.06 -38.03 -38.03
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-0.00025855 -0.01074102 -0.00025855 -38.03 -1580.06 -38.03
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|
-0.00025855 -0.00025855 -0.01074102 -38.03 -38.03 -1580.06
|
|
|
|
kinetic stress (kbar) 29002.16 -61.97 -61.97
|
|
-61.97 29002.16 -61.97
|
|
-61.97 -61.97 29002.16
|
|
|
|
local stress (kbar) 11922.32 22.91 22.91
|
|
22.91 11922.32 22.91
|
|
22.91 22.91 11922.32
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|
|
|
nonloc. stress (kbar) -3595.72 2.93 2.93
|
|
2.93 -3595.72 2.93
|
|
2.93 2.93 -3595.72
|
|
|
|
hartree stress (kbar) 10751.53 -1.96 -1.96
|
|
-1.96 10751.53 -1.96
|
|
-1.96 -1.96 10751.53
|
|
|
|
exc-cor stress (kbar) 22049.06 0.12 0.12
|
|
0.12 22049.06 0.12
|
|
0.12 0.12 22049.06
|
|
|
|
corecor stress (kbar) -32391.46 -0.32 -0.32
|
|
-0.32 -32391.46 -0.32
|
|
-0.32 -0.32 -32391.46
|
|
|
|
ewald stress (kbar) -38371.69 -0.00 -0.00
|
|
-0.00 -38371.69 -0.00
|
|
-0.00 -0.00 -38371.69
|
|
|
|
hubbard stress (kbar) -946.24 0.26 0.26
|
|
0.26 -946.24 0.26
|
|
0.26 0.26 -946.24
|
|
|
|
DFT-D 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 ./NiO.save/
|
|
|
|
init_run : 0.99s CPU 1.01s WALL ( 1 calls)
|
|
electrons : 7.03s CPU 7.07s WALL ( 1 calls)
|
|
forces : 0.20s CPU 0.19s WALL ( 1 calls)
|
|
stress : 0.62s CPU 0.62s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:wfcr : 0.13s CPU 0.13s WALL ( 8 calls)
|
|
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
hinit0 : 0.70s CPU 0.70s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.61s CPU 3.61s WALL ( 13 calls)
|
|
sum_band : 1.80s CPU 1.82s WALL ( 13 calls)
|
|
v_of_rho : 1.16s CPU 1.16s WALL ( 14 calls)
|
|
v_h : 0.01s CPU 0.02s WALL ( 14 calls)
|
|
v_xc : 1.30s CPU 1.30s WALL ( 16 calls)
|
|
newd : 0.48s CPU 0.51s WALL ( 14 calls)
|
|
mix_rho : 0.06s CPU 0.06s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.07s CPU 0.07s WALL ( 256 calls)
|
|
cegterg : 3.42s CPU 3.42s WALL ( 104 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
sum_band:loo : 0.68s CPU 0.69s WALL ( 13 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 104 calls)
|
|
sum_band:ini : 0.03s CPU 0.03s WALL ( 104 calls)
|
|
sum_band:cal : 0.01s CPU 0.01s WALL ( 104 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 104 calls)
|
|
addusdens : 1.08s CPU 1.07s WALL ( 13 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
addusd:dgemm : 0.37s CPU 0.38s WALL ( 78 calls)
|
|
addusd:qvan2 : 0.67s CPU 0.66s WALL ( 78 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.15s CPU 0.17s WALL ( 339 calls)
|
|
cegterg:over : 0.03s CPU 0.04s WALL ( 235 calls)
|
|
cegterg:upda : 0.02s CPU 0.03s WALL ( 235 calls)
|
|
cegterg:last : 0.04s CPU 0.01s WALL ( 104 calls)
|
|
h_psi : 3.23s CPU 3.23s WALL ( 347 calls)
|
|
s_psi : 0.05s CPU 0.04s WALL ( 371 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 235 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 347 calls)
|
|
vloc_psi : 3.13s CPU 3.14s WALL ( 347 calls)
|
|
add_vuspsi : 0.04s CPU 0.04s WALL ( 347 calls)
|
|
vhpsi : 0.02s CPU 0.02s WALL ( 347 calls)
|
|
|
|
General routines
|
|
calbec : 0.10s CPU 0.10s WALL ( 2206 calls)
|
|
fft : 0.26s CPU 0.29s WALL ( 388 calls)
|
|
ffts : 0.02s CPU 0.01s WALL ( 54 calls)
|
|
fftw : 3.32s CPU 3.35s WALL ( 12186 calls)
|
|
interpolate : 0.04s CPU 0.03s WALL ( 28 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
new_ns : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
vhpsi : 0.02s CPU 0.02s WALL ( 347 calls)
|
|
force_hub : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
stres_hub : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
|
|
PWSCF : 9.84s CPU 9.91s WALL
|
|
|
|
|
|
This run was terminated on: 18:40:33 22Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|