mirror of https://gitlab.com/QEF/q-e.git
2310 lines
72 KiB
Plaintext
2310 lines
72 KiB
Plaintext
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Program PWSCF v.6.5 starts on 22Apr2020 at 20:51:33
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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 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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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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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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Reading Hubbard V parameters from the input...
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file Ni.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 4S 3D renormalized
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file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P 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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First shells distances (in Bohr):
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shell: 1 0.000000
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shell: 2 3.719418
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shell: 3 5.440101
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shell: 4 5.460668
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shell: 5 6.590051
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shell: 6 6.941703
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shell: 7 7.708022
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i j dist (Bohr) stan-stan stan-bac bac-bac
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1 1 0.00000000 V = 3.0000 0.0000 0.0000
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1 2 6.94170256 V = 0.7000 0.0000 0.0000
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1 7 6.94170256 V = 0.7000 0.0000 0.0000
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2 1 6.94170256 V = 0.7000 0.0000 0.0000
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2 2 0.00000000 V = 0.0000 0.0000 0.0000
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3 3 0.00000000 V = 0.0000 0.0000 0.0000
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3 105 6.94170256 V = 0.7000 0.0000 0.0000
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4 4 0.00000000 V = 0.0000 0.0000 0.0000
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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 789 393 125 11021 3851 707
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bravais-lattice index = 5
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lattice parameter (alat) = 9.4700 a.u.
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unit-cell volume = 228.9758 (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 = 25.00
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number of Kohn-Sham states= 17
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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= SLA PW PSX PSC
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( 1 4 10 8 0 0 0)
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celldm(1)= 9.470000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.835000 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) = ( 0.287228 -0.165831 0.943398 )
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a(2) = ( 0.000000 0.331662 0.943398 )
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a(3) = ( -0.287228 -0.165831 0.943398 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.740777 -1.005038 0.353333 )
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b(2) = ( 0.000000 2.010076 0.353333 )
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b(3) = ( -1.740777 -1.005038 0.353333 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.pbesol-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 67dae6e8573ff35121f56d11d0d0ce7d
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Pseudo is Projector augmented-wave + core cor, 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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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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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF
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MD5 check sum: f1fabb93b5f951fba6cb430882e2825c
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: BESSEL
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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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PseudoPot. # 3 for Li read from file:
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../../pseudo/Li.pbesol-s-kjpaw_psl.0.2.1.UPF
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MD5 check sum: 859015b7cfe8ffa064b4dbcc5a9071b6
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Pseudo is Projector augmented-wave, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1017 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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Ni 10.00 58.70000 Ni( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 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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O 0.000
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Li 0.000
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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 [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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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 = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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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) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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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 [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7330203 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0971740 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4150972 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2590000 0.2590000 0.2590000 )
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3 O tau( 3) = ( 0.7410000 0.7410000 0.7410000 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0150
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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) = ( 0.8703883 0.5025189 -0.1766663), wk = 0.3750000
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k( 3) = ( 0.8703883 -0.5025189 -0.3533326), wk = 0.3750000
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k( 4) = ( 0.0000000 0.0000000 -0.5299989), 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: 11021 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 3851 G-vectors FFT dimensions: ( 32, 32, 32)
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Dynamical RAM for wfc: 0.13 MB
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Dynamical RAM for wfc (w. buffer): 0.38 MB
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Dynamical RAM for U proj.: 0.08 MB
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Dynamical RAM for U proj. (w. buff.): 0.24 MB
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Dynamical RAM for str. fact: 0.50 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.31 MB
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Dynamical RAM for qrad: 3.41 MB
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Dynamical RAM for rho,v,vnew: 5.18 MB
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Dynamical RAM for rhoin: 1.73 MB
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Dynamical RAM for rho*nmix: 5.38 MB
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Dynamical RAM for G-vectors: 0.66 MB
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Dynamical RAM for h,s,v(r/c): 0.21 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.50 MB
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Dynamical RAM for hpsi: 0.50 MB
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Dynamical RAM for spsi: 0.50 MB
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Dynamical RAM for wfcinit/wfcrot: 0.29 MB
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Dynamical RAM for addusdens: 8.20 MB
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Dynamical RAM for addusforce: 8.44 MB
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Dynamical RAM for addusstress: 8.64 MB
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Estimated static dynamical RAM per process > 22.63 MB
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Estimated max dynamical RAM per process > 31.27 MB
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Estimated total dynamical RAM > 125.09 MB
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Check: negative core charge= -0.000020
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Generating pointlists ...
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new r_m : 0.1620 (alat units) 1.5343 (a.u.) for type 1
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new r_m : 0.1620 (alat units) 1.5343 (a.u.) for type 2
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new r_m : 0.1742 (alat units) 1.6494 (a.u.) for type 3
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Initial potential from superposition of free atoms
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starting charge 24.99496, renormalised to 25.00000
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--- in v_hubbard_extended ---
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Hubbard energy 0.1323
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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_nsg ---
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Atom: 1 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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1.000
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1.000 0.000 0.000 0.000 0.000
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1.000
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0.000 1.000 0.000 0.000 0.000
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1.000
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0.000 0.000 1.000 0.000 0.000
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1.000
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0.000 0.000 0.000 1.000 0.000
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1.000
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0.000 0.000 0.000 0.000 1.000
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occupation matrix before diagonalization:
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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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Atom: 2 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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0.667 0.000 0.000
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0.000 0.667 0.000
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0.000 0.000 0.667
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Atom: 3 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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0.667 0.000 0.000
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0.000 0.667 0.000
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0.000 0.000 0.667
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Atom: 1 Spin: 2
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eigenvalues and eigenvectors of the occupation matrix:
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0.600
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1.000 0.000 0.000 0.000 0.000
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0.600
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0.000 1.000 0.000 0.000 0.000
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0.600
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0.000 0.000 1.000 0.000 0.000
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0.600
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0.000 0.000 0.000 1.000 0.000
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0.600
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0.000 0.000 0.000 0.000 1.000
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occupation matrix before diagonalization:
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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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Atom: 2 Spin: 2
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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0.667 0.000 0.000
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0.000 0.667 0.000
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0.000 0.000 0.667
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Atom: 3 Spin: 2
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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0.667 0.000 0.000
|
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0.000 0.667 0.000
|
|
0.000 0.000 0.667
|
|
atom 1 Tr[ns(na)]= 8.0000000
|
|
atom 1 Mag[ns(na)]= 2.0000000
|
|
atom 2 Tr[ns(na)]= 4.0000000
|
|
atom 2 Mag[ns(na)]= 0.0000000
|
|
atom 3 Tr[ns(na)]= 4.0000000
|
|
atom 3 Mag[ns(na)]= 0.0000000
|
|
--- exit write_nsg ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs are 19 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
PAW data deallocated on 3 nodes for type: 1
|
|
PAW data deallocated on 2 nodes for type: 2
|
|
PAW data deallocated on 3 nodes for type: 3
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.4
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.965
|
|
-0.000 0.959 -0.281 0.005 -0.019
|
|
0.965
|
|
-0.000 0.281 0.959 -0.019 -0.005
|
|
0.965
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
0.966
|
|
0.000 0.007 0.018 0.923 0.383
|
|
0.966
|
|
-0.000 0.018 -0.007 -0.383 0.923
|
|
occupation matrix before diagonalization:
|
|
0.965 0.000 0.000 0.000 0.000
|
|
0.000 0.965 0.000 -0.000 0.000
|
|
0.000 0.000 0.965 0.000 -0.000
|
|
0.000 -0.000 0.000 0.966 -0.000
|
|
0.000 0.000 -0.000 -0.000 0.966
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.947
|
|
-0.000 -0.971 -0.237
|
|
0.947
|
|
-0.000 -0.237 0.971
|
|
0.948
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.948 -0.000 0.000
|
|
-0.000 0.947 -0.000
|
|
0.000 -0.000 0.947
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.947
|
|
-0.000 -0.971 -0.238
|
|
0.947
|
|
-0.000 -0.238 0.971
|
|
0.948
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.948 -0.000 0.000
|
|
-0.000 0.947 -0.000
|
|
0.000 -0.000 0.947
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.308
|
|
0.000 -0.442 -0.526 -0.556 -0.468
|
|
0.308
|
|
0.000 0.526 -0.442 -0.468 0.556
|
|
0.643
|
|
0.000 -0.013 0.727 -0.687 0.013
|
|
0.643
|
|
-0.000 -0.727 -0.013 0.013 0.687
|
|
0.697
|
|
-1.000 -0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.697 0.000 0.000 0.000 0.000
|
|
0.000 0.485 0.000 -0.000 -0.167
|
|
0.000 0.000 0.485 -0.167 -0.000
|
|
0.000 -0.000 -0.167 0.466 -0.000
|
|
0.000 -0.167 -0.000 -0.000 0.466
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.904
|
|
-0.000 -0.971 -0.238
|
|
0.904
|
|
-0.000 -0.238 0.971
|
|
0.924
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.924 -0.000 0.000
|
|
-0.000 0.904 -0.000
|
|
0.000 -0.000 0.904
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.904
|
|
-0.000 -0.971 -0.238
|
|
0.904
|
|
-0.000 -0.238 0.971
|
|
0.924
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.924 -0.000 0.000
|
|
-0.000 0.904 -0.000
|
|
0.000 -0.000 0.904
|
|
atom 1 Tr[ns(na)]= 7.4241744
|
|
atom 1 Mag[ns(na)]= 2.2256354
|
|
atom 2 Tr[ns(na)]= 5.5724978
|
|
atom 2 Mag[ns(na)]= 0.1102349
|
|
atom 3 Tr[ns(na)]= 5.5724978
|
|
atom 3 Mag[ns(na)]= 0.1102349
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1418
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -279.02966116 Ry
|
|
estimated scf accuracy < 1.07907388 Ry
|
|
|
|
total magnetization = 3.00 Bohr mag/cell
|
|
absolute magnetization = 3.00 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-03, avg # of iterations = 3.1
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.958
|
|
-0.000 0.969 -0.201 -0.030 0.142
|
|
0.958
|
|
-0.000 0.201 0.969 0.142 0.030
|
|
0.960
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
0.961
|
|
0.000 -0.051 -0.136 0.926 0.349
|
|
0.961
|
|
-0.000 -0.136 0.051 -0.349 0.926
|
|
occupation matrix before diagonalization:
|
|
0.960 0.000 0.000 0.000 0.000
|
|
0.000 0.958 0.000 -0.000 -0.000
|
|
0.000 0.000 0.958 -0.000 -0.000
|
|
0.000 -0.000 -0.000 0.961 -0.000
|
|
0.000 -0.000 -0.000 -0.000 0.961
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.756
|
|
1.000 0.000 -0.000
|
|
0.773
|
|
-0.000 0.971 0.238
|
|
0.773
|
|
0.000 -0.238 0.971
|
|
occupation matrix before diagonalization:
|
|
0.756 -0.000 0.000
|
|
-0.000 0.773 -0.000
|
|
0.000 -0.000 0.773
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.756
|
|
1.000 0.000 -0.000
|
|
0.773
|
|
-0.000 0.971 0.239
|
|
0.773
|
|
0.000 -0.239 0.971
|
|
occupation matrix before diagonalization:
|
|
0.756 -0.000 0.000
|
|
-0.000 0.773 -0.000
|
|
0.000 -0.000 0.773
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.953
|
|
-0.000 0.764 0.348 0.225 0.495
|
|
0.953
|
|
0.000 0.348 -0.764 -0.495 0.225
|
|
0.962
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
0.962
|
|
0.000 -0.132 -0.528 0.814 0.203
|
|
0.962
|
|
0.000 -0.528 0.132 -0.203 0.814
|
|
occupation matrix before diagonalization:
|
|
0.962 0.000 0.000 0.000 0.000
|
|
0.000 0.956 0.000 -0.000 -0.004
|
|
0.000 0.000 0.956 -0.004 -0.000
|
|
0.000 -0.000 -0.004 0.960 -0.000
|
|
0.000 -0.004 -0.000 -0.000 0.960
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.611
|
|
-0.000 -0.971 -0.239
|
|
0.611
|
|
-0.000 -0.239 0.971
|
|
0.731
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.731 -0.000 0.000
|
|
-0.000 0.611 -0.000
|
|
0.000 -0.000 0.611
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.611
|
|
-0.000 -0.971 -0.239
|
|
0.611
|
|
-0.000 -0.239 0.971
|
|
0.731
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.731 -0.000 0.000
|
|
-0.000 0.611 -0.000
|
|
0.000 -0.000 0.611
|
|
atom 1 Tr[ns(na)]= 9.5906089
|
|
atom 1 Mag[ns(na)]= 0.0051400
|
|
atom 2 Tr[ns(na)]= 4.2561217
|
|
atom 2 Mag[ns(na)]= 0.3502559
|
|
atom 3 Tr[ns(na)]= 4.2561217
|
|
atom 3 Mag[ns(na)]= 0.3502559
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1394
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -279.10605162 Ry
|
|
estimated scf accuracy < 8.69748681 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.00 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-03, avg # of iterations = 2.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.905
|
|
0.000 -0.635 -0.470 -0.365 -0.493
|
|
0.905
|
|
0.000 0.470 -0.635 -0.493 0.365
|
|
0.961
|
|
0.000 0.122 0.601 -0.774 -0.158
|
|
0.961
|
|
-0.000 -0.601 0.122 -0.158 0.774
|
|
0.964
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.964 0.000 0.000 0.000 0.000
|
|
0.000 0.926 0.000 -0.000 -0.027
|
|
0.000 0.000 0.926 -0.027 -0.000
|
|
0.000 -0.000 -0.027 0.940 -0.000
|
|
0.000 -0.027 -0.000 -0.000 0.940
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.819
|
|
-0.000 -0.971 -0.238
|
|
0.819
|
|
-0.000 -0.238 0.971
|
|
0.877
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.877 -0.000 0.000
|
|
-0.000 0.819 -0.000
|
|
0.000 -0.000 0.819
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.819
|
|
-0.000 -0.971 -0.238
|
|
0.819
|
|
-0.000 -0.238 0.971
|
|
0.877
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.877 -0.000 0.000
|
|
-0.000 0.819 -0.000
|
|
0.000 -0.000 0.819
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.578
|
|
0.000 -0.616 -0.478 -0.384 -0.495
|
|
0.578
|
|
-0.000 -0.478 0.616 0.495 -0.384
|
|
0.953
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
0.953
|
|
0.000 -0.124 -0.614 0.764 0.154
|
|
0.953
|
|
0.000 -0.614 0.124 -0.154 0.764
|
|
occupation matrix before diagonalization:
|
|
0.953 0.000 0.000 0.000 0.000
|
|
0.000 0.725 0.000 -0.000 -0.183
|
|
0.000 0.000 0.725 -0.183 0.000
|
|
0.000 -0.000 -0.183 0.806 -0.000
|
|
0.000 -0.183 0.000 -0.000 0.806
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.824
|
|
-0.000 -0.971 -0.238
|
|
0.824
|
|
-0.000 -0.238 0.971
|
|
0.847
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.847 -0.000 0.000
|
|
-0.000 0.824 -0.000
|
|
0.000 -0.000 0.824
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.824
|
|
-0.000 -0.971 -0.238
|
|
0.824
|
|
-0.000 -0.238 0.971
|
|
0.847
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.847 -0.000 0.000
|
|
-0.000 0.824 -0.000
|
|
0.000 -0.000 0.824
|
|
atom 1 Tr[ns(na)]= 8.7121432
|
|
atom 1 Mag[ns(na)]= 0.6811501
|
|
atom 2 Tr[ns(na)]= 5.0094293
|
|
atom 2 Mag[ns(na)]= 0.0195549
|
|
atom 3 Tr[ns(na)]= 5.0094293
|
|
atom 3 Mag[ns(na)]= 0.0195549
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1267
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -279.75806008 Ry
|
|
estimated scf accuracy < 0.42992271 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.07 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-03, avg # of iterations = 1.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.862
|
|
0.000 -0.679 -0.437 -0.319 -0.496
|
|
0.862
|
|
0.000 0.437 -0.679 -0.496 0.319
|
|
0.957
|
|
0.000 0.128 0.575 -0.788 -0.176
|
|
0.957
|
|
-0.000 -0.575 0.128 -0.176 0.788
|
|
0.962
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.962 0.000 0.000 0.000 0.000
|
|
0.000 0.895 0.000 -0.000 -0.045
|
|
0.000 0.000 0.895 -0.045 -0.000
|
|
0.000 -0.000 -0.045 0.924 -0.000
|
|
0.000 -0.045 -0.000 -0.000 0.924
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.839
|
|
-0.000 -0.971 -0.238
|
|
0.839
|
|
-0.000 -0.238 0.971
|
|
0.906
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.906 -0.000 0.000
|
|
-0.000 0.839 -0.000
|
|
0.000 -0.000 0.839
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.839
|
|
-0.000 -0.971 -0.238
|
|
0.839
|
|
-0.000 -0.238 0.971
|
|
0.906
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.906 -0.000 0.000
|
|
-0.000 0.839 -0.000
|
|
0.000 -0.000 0.839
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.471
|
|
-0.000 0.638 0.464 0.362 0.498
|
|
0.471
|
|
-0.000 -0.464 0.638 0.498 -0.362
|
|
0.955
|
|
0.000 0.128 0.602 -0.771 -0.163
|
|
0.955
|
|
-0.000 -0.602 0.128 -0.163 0.771
|
|
0.955
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.955 0.000 0.000 0.000 0.000
|
|
0.000 0.654 0.000 -0.000 -0.234
|
|
0.000 0.000 0.654 -0.234 0.000
|
|
0.000 -0.000 -0.234 0.772 -0.000
|
|
0.000 -0.234 0.000 -0.000 0.772
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.859
|
|
-0.000 -0.971 -0.237
|
|
0.859
|
|
-0.000 -0.237 0.971
|
|
0.880
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.880 -0.000 0.000
|
|
-0.000 0.859 -0.000
|
|
0.000 -0.000 0.859
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.859
|
|
-0.000 -0.971 -0.238
|
|
0.859
|
|
-0.000 -0.238 0.971
|
|
0.880
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.880 -0.000 0.000
|
|
-0.000 0.859 -0.000
|
|
0.000 -0.000 0.859
|
|
atom 1 Tr[ns(na)]= 8.4086802
|
|
atom 1 Mag[ns(na)]= 0.7945561
|
|
atom 2 Tr[ns(na)]= 5.1823438
|
|
atom 2 Mag[ns(na)]= -0.0133247
|
|
atom 3 Tr[ns(na)]= 5.1823438
|
|
atom 3 Mag[ns(na)]= -0.0133247
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.0960
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -279.80167282 Ry
|
|
estimated scf accuracy < 0.04284003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.12 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-04, avg # of iterations = 2.1
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.827
|
|
0.000 -0.656 -0.455 -0.343 -0.494
|
|
0.827
|
|
0.000 0.455 -0.656 -0.494 0.343
|
|
0.953
|
|
0.000 0.127 0.588 -0.781 -0.169
|
|
0.953
|
|
-0.000 -0.588 0.127 -0.169 0.781
|
|
0.960
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.960 0.000 0.000 0.000 0.000
|
|
0.000 0.873 0.000 -0.000 -0.060
|
|
0.000 0.000 0.873 -0.060 -0.000
|
|
0.000 -0.000 -0.060 0.908 -0.000
|
|
0.000 -0.060 -0.000 -0.000 0.908
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.859
|
|
-0.000 -0.971 -0.238
|
|
0.859
|
|
-0.000 -0.238 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.859 -0.000
|
|
0.000 -0.000 0.859
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.859
|
|
-0.000 -0.971 -0.238
|
|
0.859
|
|
-0.000 -0.238 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.859 -0.000
|
|
0.000 -0.000 0.859
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.444
|
|
0.000 -0.649 -0.456 -0.350 -0.498
|
|
0.444
|
|
-0.000 -0.456 0.649 0.498 -0.350
|
|
0.958
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
0.958
|
|
0.000 -0.128 -0.595 0.776 0.167
|
|
0.958
|
|
0.000 -0.595 0.128 -0.167 0.776
|
|
occupation matrix before diagonalization:
|
|
0.958 0.000 0.000 0.000 0.000
|
|
0.000 0.634 0.000 -0.000 -0.248
|
|
0.000 0.000 0.634 -0.248 0.000
|
|
0.000 -0.000 -0.248 0.767 -0.000
|
|
0.000 -0.248 0.000 -0.000 0.767
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.867
|
|
-0.000 -0.971 -0.238
|
|
0.867
|
|
-0.000 -0.238 0.971
|
|
0.885
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.885 -0.000 0.000
|
|
-0.000 0.867 -0.000
|
|
0.000 -0.000 0.867
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.867
|
|
-0.000 -0.971 -0.238
|
|
0.867
|
|
-0.000 -0.238 0.971
|
|
0.885
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.885 -0.000 0.000
|
|
-0.000 0.867 -0.000
|
|
0.000 -0.000 0.867
|
|
atom 1 Tr[ns(na)]= 8.2807579
|
|
atom 1 Mag[ns(na)]= 0.7604441
|
|
atom 2 Tr[ns(na)]= 5.2447487
|
|
atom 2 Mag[ns(na)]= 0.0091427
|
|
atom 3 Tr[ns(na)]= 5.2447487
|
|
atom 3 Mag[ns(na)]= 0.0091427
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1078
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -279.80723038 Ry
|
|
estimated scf accuracy < 0.01741218 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.06 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-05, avg # of iterations = 1.2
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.842
|
|
0.000 -0.656 -0.456 -0.343 -0.494
|
|
0.842
|
|
0.000 0.456 -0.656 -0.494 0.343
|
|
0.955
|
|
0.000 0.126 0.588 -0.781 -0.168
|
|
0.955
|
|
-0.000 -0.588 0.126 -0.168 0.781
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.883 0.000 -0.000 -0.054
|
|
0.000 0.000 0.883 -0.054 -0.000
|
|
0.000 -0.000 -0.054 0.914 -0.000
|
|
0.000 -0.054 -0.000 -0.000 0.914
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.850
|
|
-0.000 -0.971 -0.238
|
|
0.850
|
|
-0.000 -0.238 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.850 -0.000
|
|
0.000 -0.000 0.850
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.850
|
|
-0.000 -0.971 -0.239
|
|
0.850
|
|
-0.000 -0.239 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.850 -0.000
|
|
0.000 -0.000 0.850
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.478
|
|
-0.000 0.650 0.456 0.349 0.498
|
|
0.478
|
|
-0.000 -0.456 0.650 0.498 -0.349
|
|
0.957
|
|
0.000 0.128 0.595 -0.776 -0.167
|
|
0.957
|
|
-0.000 -0.595 0.128 -0.167 0.776
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.655 0.000 -0.000 -0.231
|
|
0.000 0.000 0.655 -0.231 0.000
|
|
0.000 -0.000 -0.231 0.780 -0.000
|
|
0.000 -0.231 0.000 -0.000 0.780
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.857
|
|
-0.000 -0.971 -0.238
|
|
0.857
|
|
-0.000 -0.238 0.971
|
|
0.877
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.877 -0.000 0.000
|
|
-0.000 0.857 -0.000
|
|
0.000 -0.000 0.857
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.857
|
|
-0.000 -0.971 -0.239
|
|
0.857
|
|
-0.000 -0.239 0.971
|
|
0.877
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.877 -0.000 0.000
|
|
-0.000 0.857 -0.000
|
|
0.000 -0.000 0.857
|
|
atom 1 Tr[ns(na)]= 8.3831809
|
|
atom 1 Mag[ns(na)]= 0.7277488
|
|
atom 2 Tr[ns(na)]= 5.2003514
|
|
atom 2 Mag[ns(na)]= 0.0199339
|
|
atom 3 Tr[ns(na)]= 5.2003514
|
|
atom 3 Mag[ns(na)]= 0.0199339
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1098
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -279.80977690 Ry
|
|
estimated scf accuracy < 0.00069124 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-06, avg # of iterations = 2.8
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.838
|
|
0.000 -0.658 -0.454 -0.342 -0.494
|
|
0.838
|
|
0.000 0.454 -0.658 -0.494 0.342
|
|
0.955
|
|
0.000 0.127 0.587 -0.781 -0.169
|
|
0.955
|
|
-0.000 -0.587 0.127 -0.169 0.781
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.880 0.000 -0.000 -0.056
|
|
0.000 0.000 0.880 -0.056 -0.000
|
|
0.000 -0.000 -0.056 0.913 -0.000
|
|
0.000 -0.056 -0.000 -0.000 0.913
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.852
|
|
-0.000 -0.971 -0.238
|
|
0.852
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.852 -0.000
|
|
0.000 -0.000 0.852
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.852
|
|
-0.000 -0.971 -0.238
|
|
0.852
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.852 -0.000
|
|
0.000 -0.000 0.852
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.473
|
|
-0.000 0.651 0.456 0.349 0.498
|
|
0.473
|
|
-0.000 -0.456 0.651 0.498 -0.349
|
|
0.957
|
|
0.000 0.128 0.594 -0.776 -0.168
|
|
0.957
|
|
-0.000 -0.594 0.128 -0.168 0.776
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.652 0.000 -0.000 -0.234
|
|
0.000 0.000 0.652 -0.234 0.000
|
|
0.000 -0.000 -0.234 0.778 -0.000
|
|
0.000 -0.234 0.000 -0.000 0.778
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.858
|
|
-0.000 -0.971 -0.238
|
|
0.858
|
|
-0.000 -0.238 0.971
|
|
0.878
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.878 -0.000 0.000
|
|
-0.000 0.858 -0.000
|
|
0.000 -0.000 0.858
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.858
|
|
-0.000 -0.971 -0.238
|
|
0.858
|
|
-0.000 -0.238 0.971
|
|
0.878
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.878 -0.000 0.000
|
|
-0.000 0.858 -0.000
|
|
0.000 -0.000 0.858
|
|
atom 1 Tr[ns(na)]= 8.3626867
|
|
atom 1 Mag[ns(na)]= 0.7300986
|
|
atom 2 Tr[ns(na)]= 5.2092357
|
|
atom 2 Mag[ns(na)]= 0.0197369
|
|
atom 3 Tr[ns(na)]= 5.2092357
|
|
atom 3 Mag[ns(na)]= 0.0197369
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1122
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -279.80990612 Ry
|
|
estimated scf accuracy < 0.00017963 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.19E-07, avg # of iterations = 1.9
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.839
|
|
0.000 -0.652 -0.459 -0.347 -0.494
|
|
0.839
|
|
0.000 0.459 -0.652 -0.494 0.347
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.166
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.166 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.881 0.000 -0.000 -0.056
|
|
0.000 0.000 0.881 -0.056 -0.000
|
|
0.000 -0.000 -0.056 0.913 -0.000
|
|
0.000 -0.056 -0.000 -0.000 0.913
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.852
|
|
-0.000 -0.971 -0.238
|
|
0.852
|
|
-0.000 -0.238 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.852 -0.000
|
|
0.000 -0.000 0.852
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.852
|
|
-0.000 -0.971 -0.239
|
|
0.852
|
|
-0.000 -0.239 0.971
|
|
0.909
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.909 -0.000 0.000
|
|
-0.000 0.852 -0.000
|
|
0.000 -0.000 0.852
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.482
|
|
-0.000 0.652 0.454 0.347 0.498
|
|
0.482
|
|
-0.000 -0.454 0.652 0.498 -0.347
|
|
0.957
|
|
0.000 0.129 0.594 -0.776 -0.168
|
|
0.957
|
|
-0.000 -0.594 0.129 -0.168 0.776
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.657 0.000 -0.000 -0.229
|
|
0.000 0.000 0.657 -0.229 0.000
|
|
0.000 -0.000 -0.229 0.782 -0.000
|
|
0.000 -0.229 0.000 -0.000 0.782
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3827225
|
|
atom 1 Mag[ns(na)]= 0.7141371
|
|
atom 2 Tr[ns(na)]= 5.2003218
|
|
atom 2 Mag[ns(na)]= 0.0264188
|
|
atom 3 Tr[ns(na)]= 5.2003218
|
|
atom 3 Mag[ns(na)]= 0.0264188
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -279.80997189 Ry
|
|
estimated scf accuracy < 0.00016148 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.46E-07, avg # of iterations = 1.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.837
|
|
0.000 -0.653 -0.459 -0.347 -0.494
|
|
0.837
|
|
0.000 0.459 -0.653 -0.494 0.347
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.880 0.000 -0.000 -0.057
|
|
0.000 0.000 0.880 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.653 0.453 0.346 0.499
|
|
0.481
|
|
-0.000 -0.453 0.653 0.499 -0.346
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.169
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.169 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.230
|
|
0.000 0.000 0.656 -0.230 0.000
|
|
0.000 -0.000 -0.230 0.781 -0.000
|
|
0.000 -0.230 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3755536
|
|
atom 1 Mag[ns(na)]= 0.7131907
|
|
atom 2 Tr[ns(na)]= 5.2038991
|
|
atom 2 Mag[ns(na)]= 0.0272579
|
|
atom 3 Tr[ns(na)]= 5.2038991
|
|
atom 3 Mag[ns(na)]= 0.0272579
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -279.80998885 Ry
|
|
estimated scf accuracy < 0.00000206 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.24E-09, avg # of iterations = 2.9
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.836
|
|
0.000 -0.653 -0.458 -0.346 -0.494
|
|
0.836
|
|
0.000 0.458 -0.653 -0.494 0.346
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.879 0.000 -0.000 -0.057
|
|
0.000 0.000 0.879 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.652 0.454 0.347 0.498
|
|
0.481
|
|
-0.000 -0.454 0.652 0.498 -0.347
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.168
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.168 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.230
|
|
0.000 0.000 0.656 -0.230 0.000
|
|
0.000 -0.000 -0.230 0.781 -0.000
|
|
0.000 -0.230 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3750438
|
|
atom 1 Mag[ns(na)]= 0.7122456
|
|
atom 2 Tr[ns(na)]= 5.2042961
|
|
atom 2 Mag[ns(na)]= 0.0277903
|
|
atom 3 Tr[ns(na)]= 5.2042961
|
|
atom 3 Mag[ns(na)]= 0.0277903
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -279.80998979 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-10, avg # of iterations = 1.8
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.836
|
|
0.000 -0.653 -0.458 -0.346 -0.494
|
|
0.836
|
|
0.000 0.458 -0.653 -0.494 0.346
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.879 0.000 -0.000 -0.057
|
|
0.000 0.000 0.879 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.652 0.454 0.347 0.498
|
|
0.481
|
|
-0.000 -0.454 0.652 0.498 -0.347
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.168
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.168 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.229
|
|
0.000 0.000 0.656 -0.229 0.000
|
|
0.000 -0.000 -0.229 0.781 -0.000
|
|
0.000 -0.229 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3752868
|
|
atom 1 Mag[ns(na)]= 0.7118755
|
|
atom 2 Tr[ns(na)]= 5.2041785
|
|
atom 2 Mag[ns(na)]= 0.0279689
|
|
atom 3 Tr[ns(na)]= 5.2041785
|
|
atom 3 Mag[ns(na)]= 0.0279689
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
total energy = -279.80998983 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-10, avg # of iterations = 1.5
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.836
|
|
0.000 -0.653 -0.458 -0.346 -0.494
|
|
0.836
|
|
0.000 0.458 -0.653 -0.494 0.346
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.879 0.000 -0.000 -0.057
|
|
0.000 0.000 0.879 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.653 0.453 0.346 0.499
|
|
0.481
|
|
-0.000 -0.453 0.653 0.499 -0.346
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.169
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.169 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.229
|
|
0.000 0.000 0.656 -0.229 0.000
|
|
0.000 -0.000 -0.229 0.781 -0.000
|
|
0.000 -0.229 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3752041
|
|
atom 1 Mag[ns(na)]= 0.7118762
|
|
atom 2 Tr[ns(na)]= 5.2042278
|
|
atom 2 Mag[ns(na)]= 0.0279812
|
|
atom 3 Tr[ns(na)]= 5.2042278
|
|
atom 3 Mag[ns(na)]= 0.0279812
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -279.80998984 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-12, avg # of iterations = 2.8
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.836
|
|
0.000 -0.653 -0.458 -0.346 -0.494
|
|
0.836
|
|
0.000 0.458 -0.653 -0.494 0.346
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.879 0.000 -0.000 -0.057
|
|
0.000 0.000 0.879 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.237
|
|
0.853
|
|
-0.000 -0.237 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.652 0.454 0.347 0.498
|
|
0.481
|
|
-0.000 -0.454 0.652 0.498 -0.347
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.168
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.168 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.229
|
|
0.000 0.000 0.656 -0.229 0.000
|
|
0.000 -0.000 -0.229 0.781 -0.000
|
|
0.000 -0.229 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3751809
|
|
atom 1 Mag[ns(na)]= 0.7118871
|
|
atom 2 Tr[ns(na)]= 5.2042388
|
|
atom 2 Mag[ns(na)]= 0.0279773
|
|
atom 3 Tr[ns(na)]= 5.2042388
|
|
atom 3 Mag[ns(na)]= 0.0279773
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -279.80998984 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-12, avg # of iterations = 1.6
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.836
|
|
0.000 -0.654 -0.457 -0.346 -0.494
|
|
0.836
|
|
0.000 0.457 -0.654 -0.494 0.346
|
|
0.955
|
|
0.000 0.126 0.590 -0.780 -0.167
|
|
0.955
|
|
-0.000 -0.590 0.126 -0.167 0.780
|
|
0.961
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.961 0.000 0.000 0.000 0.000
|
|
0.000 0.879 0.000 -0.000 -0.057
|
|
0.000 0.000 0.879 -0.057 -0.000
|
|
0.000 -0.000 -0.057 0.912 -0.000
|
|
0.000 -0.057 -0.000 -0.000 0.912
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.239
|
|
0.853
|
|
-0.000 -0.239 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.853
|
|
-0.000 -0.971 -0.238
|
|
0.853
|
|
-0.000 -0.238 0.971
|
|
0.910
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.910 -0.000 0.000
|
|
-0.000 0.853 -0.000
|
|
0.000 -0.000 0.853
|
|
Atom: 1 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.481
|
|
-0.000 0.652 0.454 0.347 0.498
|
|
0.481
|
|
-0.000 -0.454 0.652 0.498 -0.347
|
|
0.957
|
|
0.000 0.129 0.593 -0.777 -0.168
|
|
0.957
|
|
-0.000 -0.593 0.129 -0.168 0.777
|
|
0.957
|
|
-1.000 0.000 0.000 -0.000 -0.000
|
|
occupation matrix before diagonalization:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.656 0.000 -0.000 -0.229
|
|
0.000 0.000 0.656 -0.229 0.000
|
|
0.000 -0.000 -0.229 0.781 -0.000
|
|
0.000 -0.229 0.000 -0.000 0.781
|
|
Atom: 2 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
Atom: 3 Spin: 2
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.856
|
|
-0.000 -0.971 -0.238
|
|
0.856
|
|
-0.000 -0.238 0.971
|
|
0.876
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.876 -0.000 0.000
|
|
-0.000 0.856 -0.000
|
|
0.000 -0.000 0.856
|
|
atom 1 Tr[ns(na)]= 8.3751946
|
|
atom 1 Mag[ns(na)]= 0.7118791
|
|
atom 2 Tr[ns(na)]= 5.2042326
|
|
atom 2 Mag[ns(na)]= 0.0279805
|
|
atom 3 Tr[ns(na)]= 5.2042326
|
|
atom 3 Mag[ns(na)]= 0.0279805
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1123
|
|
-----------------------------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 7.5257 magn: 0.8442 constr: 0.0000
|
|
atom: 2 charge: 5.3445 magn: 0.0599 constr: 0.0000
|
|
atom: 3 charge: 5.3445 magn: 0.0599 constr: 0.0000
|
|
atom: 4 charge: 2.1789 magn: 0.0088 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 501 PWs) bands (ev):
|
|
|
|
-36.3261 -11.7217 -10.2312 1.0848 2.4458 2.4458 4.9360 4.9360
|
|
6.1570 6.3149 6.3149 6.3658 8.6873 8.6873 13.3628 15.4392
|
|
21.3399
|
|
|
|
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 0.3055 0.3055 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.8704 0.5025-0.1767 ( 480 PWs) bands (ev):
|
|
|
|
-36.2775 -10.4383 -10.2293 0.9372 2.5782 2.7679 2.9104 4.9622
|
|
5.1441 5.1878 5.4886 6.1890 7.8929 8.5354 17.2357 18.5826
|
|
19.2189
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8318 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.8704-0.5025-0.3533 ( 472 PWs) bands (ev):
|
|
|
|
-36.2706 -10.3473 -10.3104 0.9003 2.2094 2.7408 3.4252 4.9353
|
|
5.0578 5.1727 5.5140 6.0732 8.6253 8.8580 15.1705 18.8771
|
|
20.5973
|
|
|
|
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 0.5124 0.0312 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.0000-0.5300 ( 494 PWs) bands (ev):
|
|
|
|
-36.3127 -11.5951 -10.4332 1.9143 2.4267 2.4267 4.9537 4.9537
|
|
5.1061 6.2641 6.2641 6.4657 8.7623 8.7623 14.3458 16.1054
|
|
20.5597
|
|
|
|
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 0.1314 0.1314 0.0000 0.0000
|
|
0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 501 PWs) bands (ev):
|
|
|
|
-36.3159 -11.6121 -10.1195 1.2855 3.5532 3.5532 5.7087 5.7087
|
|
6.3979 6.3979 6.5591 6.6636 9.9243 9.9243 13.4943 15.4759
|
|
21.5462
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.8704 0.5025-0.1767 ( 480 PWs) bands (ev):
|
|
|
|
-36.2674 -10.1484 -10.1100 1.1046 2.9745 3.2437 3.8451 5.1083
|
|
5.2646 6.0245 6.2387 6.6673 9.4896 9.8433 17.3772 18.6601
|
|
19.3740
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.8704-0.5025-0.3533 ( 472 PWs) bands (ev):
|
|
|
|
-36.2602 -10.2292 -10.0119 1.0308 2.2906 3.9662 4.2277 5.0128
|
|
5.3098 5.9824 6.2575 6.5943 10.0149 10.0603 15.2535 19.0459
|
|
20.7436
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.0000-0.5300 ( 494 PWs) bands (ev):
|
|
|
|
-36.3023 -11.4834 -10.3230 2.1714 3.5862 3.5862 5.3017 5.7445
|
|
5.7445 6.3488 6.3488 6.8999 9.9383 9.9383 14.4929 16.1651
|
|
20.6719
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
the Fermi energy is 8.6571 ev
|
|
|
|
! total energy = -279.80998984 Ry
|
|
|
|
total all-electron energy = -3353.433937 Ry
|
|
estimated scf accuracy < 1.1E-11 Ry
|
|
smearing contrib. (-TS) = -0.00240094 Ry
|
|
internal energy E=F+TS = -279.80758890 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -50.15230371 Ry
|
|
hartree contribution = 46.86235980 Ry
|
|
xc contribution = -59.20104516 Ry
|
|
ewald contribution = -116.37229352 Ry
|
|
Hubbard energy = 0.11234340 Ry
|
|
one-center paw contrib. = -101.05664972 Ry
|
|
-> PAW hartree energy AE = 86.02659542 Ry
|
|
-> PAW hartree energy PS = -85.66064398 Ry
|
|
-> PAW xc energy AE = -125.02839271 Ry
|
|
-> PAW xc energy PS = 41.75311968 Ry
|
|
-> total E_H with PAW = 47.22831125 Ry
|
|
-> total E_XC with PAW = -142.47631820 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 14 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 0.03344102
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.03344102
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.56212227
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.56212227
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 -9.97630367
|
|
atom 3 type 2 force = 0.00000000 0.00000000 9.97630367
|
|
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 9.45368462
|
|
atom 3 type 2 force = -0.00000000 -0.00000000 -9.45368462
|
|
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 -0.00574195
|
|
atom 3 type 2 force = -0.00000000 -0.00000000 0.00574195
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00031322
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00031322
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00000705
|
|
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000705
|
|
atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.047293 Total SCF correction = 0.000010
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -1576.91
|
|
-0.01039092 0.00000000 0.00000000 -1528.56 0.00 0.00
|
|
-0.00000000 -0.01039092 -0.00000000 -0.00 -1528.56 -0.00
|
|
0.00000000 -0.00000000 -0.01137698 0.00 -0.00 -1673.61
|
|
|
|
kinetic stress (kbar) 24534.90 -0.00 0.00
|
|
-0.00 24534.90 0.00
|
|
0.00 0.00 24850.89
|
|
|
|
local stress (kbar) -13196.28 -0.00 -0.00
|
|
-0.00 -13196.28 0.00
|
|
-0.00 0.00 21930.92
|
|
|
|
nonloc. stress (kbar) -1690.79 0.00 -0.00
|
|
-0.00 -1690.79 -0.00
|
|
-0.00 -0.00 -1741.19
|
|
|
|
hartree stress (kbar) 15199.42 0.00 0.00
|
|
0.00 15199.42 0.00
|
|
0.00 0.00 -292.19
|
|
|
|
exc-cor stress (kbar) 9103.99 -0.00 0.00
|
|
-0.00 9103.99 -0.00
|
|
0.00 -0.00 9100.74
|
|
|
|
corecor stress (kbar) -16765.68 -0.00 0.00
|
|
-0.00 -16765.68 0.00
|
|
0.00 0.00 -16778.93
|
|
|
|
ewald stress (kbar) -18248.31 0.00 0.00
|
|
0.00 -18248.31 0.00
|
|
0.00 0.00 -38266.57
|
|
|
|
hubbard stress (kbar) -465.82 0.00 0.00
|
|
0.00 -465.82 -0.00
|
|
0.00 -0.00 -477.28
|
|
|
|
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 ./LiNiO2.save/
|
|
|
|
init_run : 1.00s CPU 1.02s WALL ( 1 calls)
|
|
electrons : 7.92s CPU 7.99s WALL ( 1 calls)
|
|
forces : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
stress : 0.31s CPU 0.32s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
potinit : 0.44s CPU 0.46s WALL ( 1 calls)
|
|
hinit0 : 0.52s CPU 0.52s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.89s CPU 0.90s WALL ( 14 calls)
|
|
sum_band : 0.49s CPU 0.48s WALL ( 14 calls)
|
|
v_of_rho : 1.47s CPU 1.49s WALL ( 15 calls)
|
|
v_h : 0.02s CPU 0.02s WALL ( 15 calls)
|
|
v_xc : 1.62s CPU 1.65s WALL ( 17 calls)
|
|
newd : 0.15s CPU 0.15s WALL ( 15 calls)
|
|
PAW_pot : 5.21s CPU 5.23s WALL ( 15 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 14 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.02s WALL ( 68 calls)
|
|
cegterg : 0.82s CPU 0.83s WALL ( 28 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
sum_band:loo : 0.16s CPU 0.16s WALL ( 14 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
sum_band:ini : 0.00s CPU 0.01s WALL ( 28 calls)
|
|
sum_band:cal : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
addusdens : 0.21s CPU 0.22s WALL ( 14 calls)
|
|
addusd:skk : 0.01s CPU 0.00s WALL ( 42 calls)
|
|
addusd:dgemm : 0.05s CPU 0.06s WALL ( 84 calls)
|
|
addusd:qvan2 : 0.14s CPU 0.14s WALL ( 84 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.06s CPU 0.04s WALL ( 88 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 60 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 60 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
h_psi : 0.75s CPU 0.77s WALL ( 90 calls)
|
|
s_psi : 0.00s CPU 0.01s WALL ( 96 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 60 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 90 calls)
|
|
vloc_psi : 0.72s CPU 0.74s WALL ( 90 calls)
|
|
add_vuspsi : 0.00s CPU 0.01s WALL ( 90 calls)
|
|
vhpsi : 0.02s CPU 0.02s WALL ( 90 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 562 calls)
|
|
fft : 0.31s CPU 0.36s WALL ( 413 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 58 calls)
|
|
fftw : 0.78s CPU 0.78s WALL ( 2778 calls)
|
|
interpolate : 0.04s CPU 0.04s WALL ( 30 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_nsg : 0.02s CPU 0.01s WALL ( 14 calls)
|
|
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
vhpsi : 0.02s CPU 0.02s WALL ( 90 calls)
|
|
force_hub : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.03s CPU 0.04s WALL ( 1 calls)
|
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PAW routines
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PAW_pot : 5.21s CPU 5.23s WALL ( 15 calls)
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PAW_symme : 0.00s CPU 0.01s WALL ( 29 calls)
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PWSCF : 10.26s CPU 10.38s WALL
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This run was terminated on: 20:51:44 22Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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