mirror of https://gitlab.com/QEF/q-e.git
3526 lines
120 KiB
Plaintext
3526 lines
120 KiB
Plaintext
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Program PWSCF v.6.3 starts on 4Feb2019 at 15: 3:48
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Mn.pbesol-spn-rrkjus_psl.0.3.1.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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file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 207 105 33 5652 2016 371
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Max 208 106 35 5656 2019 372
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Sum 1663 847 271 45239 16145 2975
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bravais-lattice index = 7
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lattice parameter (alat) = 7.8000 a.u.
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unit-cell volume = 335.5589 (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 = 48.00
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number of Kohn-Sham states= 29
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 400.0000 Ry
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convergence threshold = 1.0E-15
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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 ( 1 4 10 8 0 0)
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celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 -0.500000 0.707107 )
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a(2) = ( 0.500000 0.500000 0.707107 )
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a(3) = ( -0.500000 -0.500000 0.707107 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 -1.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.707107 )
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b(3) = ( -1.000000 0.000000 0.707107 )
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PseudoPot. # 1 for Mn read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: 61e28eea34dae291f95a967fe31318f1
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Pseudo is Ultrasoft + core correction, Zval = 15.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1187 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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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/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 Ga read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
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MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
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Pseudo is Ultrasoft + core correction, Zval = 13.0
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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 1205 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Mn 15.00 54.93800 Mn( 1.00)
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Ni 10.00 58.69300 Ni( 1.00)
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Ga 13.00 69.72300 Ga( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Mn 0.500
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Ni 0.500
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Ga 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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Mn 2 0.0000 0.0000 0.0000 0.0000
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Ni 2 0.0000 0.0000 0.0000 0.0000
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16 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 1 1 )
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( 0 0 1 )
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( 0 1 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 = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( 0 -1 0 )
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( -1 0 0 )
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( 1 -1 -1 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 0 -1 )
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( 1 -1 -1 )
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( -1 0 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( 1 -1 -1 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 0 1 )
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( 1 0 0 )
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( -1 1 1 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 0 1 0 )
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( -1 1 1 )
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( 1 0 0 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inversion
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cryst. s( 9) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 9) = ( -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 = 10 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(10) = ( 1 -1 -1 )
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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 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cart. 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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( -1 1 1 )
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cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(12) = ( 0 0 1 )
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( -1 1 1 )
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( 1 0 0 )
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cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(13) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(13) = ( 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 = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(14) = ( -1 1 1 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(14) = ( 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 = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(15) = ( 0 0 -1 )
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( -1 0 0 )
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( 1 -1 -1 )
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cart. s(15) = ( 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 = 16 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(16) = ( 0 -1 0 )
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( 1 -1 -1 )
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( -1 0 0 )
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cart. s(16) = ( 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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point group D_4h(4/mmm)
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there are 10 classes
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the character table:
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E 2C4 C2 2C2' 2C2'' i 2S4 s_h 2s_v 2s_d
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A_1g 1.00 1.00 1.00 1.00 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 1.00 1.00 -1.00 -1.00
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B_1g 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
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B_2g 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00
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E_g 2.00 0.00 -2.00 0.00 0.00 2.00 0.00 -2.00 0.00 0.00
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A_1u 1.00 1.00 1.00 1.00 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 -1.00 -1.00 1.00 1.00
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B_1u 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 -1.00 1.00
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B_2u 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
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E_u 2.00 0.00 -2.00 0.00 0.00 -2.00 0.00 2.00 0.00 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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2C4 7 8
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90 deg rotation - cart. axis [0,0,-1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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2C2' 3 4
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180 deg rotation - cart. axis [0,1,0]
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2C2'' 5 6
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180 deg rotation - cart. axis [1,1,0]
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i 9
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inversion
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2S4 15 16
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inv. 90 deg rotation - cart. axis [0,0,-1]
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s_h 10
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inv. 180 deg rotation - cart. axis [0,0,1]
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2s_v 11 12
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inv. 180 deg rotation - cart. axis [0,1,0]
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2s_d 13 14
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inv. 180 deg rotation - cart. axis [1,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
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3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
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4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni tau( 2) = ( 0.5000000 0.7500000 0.2500000 )
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3 Ni tau( 3) = ( 0.5000000 0.2500000 0.7500000 )
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4 Ga tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
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number of k points= 13 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
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k( 3) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
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k( 4) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
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k( 5) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
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k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
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k( 7) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
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k( 8) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
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k( 9) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
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k( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
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k( 11) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
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k( 12) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
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k( 13) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
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k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
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k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
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k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
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k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
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k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 9) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
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k( 10) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
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k( 11) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
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k( 12) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
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k( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
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Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
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Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
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Dynamical RAM for wfc: 0.11 MB
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Dynamical RAM for wfc (w. buffer): 2.99 MB
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Dynamical RAM for U proj.: 0.06 MB
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Dynamical RAM for U proj. (w. buff.): 1.54 MB
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Dynamical RAM for str. fact: 0.26 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.27 MB
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Dynamical RAM for qrad: 5.97 MB
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Dynamical RAM for rho,v,vnew: 1.32 MB
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Dynamical RAM for rhoin: 0.44 MB
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Dynamical RAM for rho*nmix: 2.76 MB
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Dynamical RAM for G-vectors: 0.34 MB
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Dynamical RAM for h,s,v(r/c): 0.62 MB
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Dynamical RAM for <psi|beta>: 0.03 MB
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Dynamical RAM for psi: 0.44 MB
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Dynamical RAM for hpsi: 0.44 MB
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Dynamical RAM for spsi: 0.44 MB
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Dynamical RAM for wfcinit/wfcrot: 0.31 MB
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Dynamical RAM for addusdens: 16.31 MB
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Estimated static dynamical RAM per process > 17.05 MB
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Estimated max dynamical RAM per process > 33.36 MB
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Estimated total dynamical RAM > 266.86 MB
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Generating pointlists ...
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 1
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 2
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 3
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Check: negative core charge= -0.000006
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Initial potential from superposition of free atoms
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starting charge 47.99637, renormalised to 48.00000
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.000 0.000 0.000 0.000 0.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000
|
|
atomic mag. moment = 5.000000
|
|
atom 2 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
atomic mag. moment = 2.000000
|
|
atom 3 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
atomic mag. moment = 2.000000
|
|
N of occupied +U levels = 21.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 37 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.79774 0.54454 5.34228
|
|
spin 1
|
|
eigenvalues:
|
|
0.952 0.952 0.952 0.971 0.971
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.234 0.766 0.000 0.000
|
|
0.000 0.766 0.234 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.971 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.952 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.952 0.000 0.000
|
|
0.000 0.000 0.000 0.952 -0.000
|
|
0.000 0.000 0.000 -0.000 0.971
|
|
spin 2
|
|
eigenvalues:
|
|
0.080 0.081 0.128 0.128 0.128
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.228 0.772
|
|
0.000 0.000 0.000 0.772 0.228
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.081 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.128 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.128 0.000 0.000
|
|
0.000 0.000 0.000 0.128 -0.000
|
|
0.000 0.000 0.000 -0.000 0.080
|
|
atomic mag. moment = 4.253201
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.88908 4.06290 8.95198
|
|
spin 1
|
|
eigenvalues:
|
|
0.972 0.972 0.972 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.307 0.693 0.000 0.000 0.000
|
|
0.693 0.307 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.972 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.972 0.000 0.000
|
|
0.000 0.000 0.000 0.972 -0.000
|
|
0.000 0.000 0.000 -0.000 0.986
|
|
spin 2
|
|
eigenvalues:
|
|
0.704 0.704 0.885 0.885 0.885
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.154 0.846 0.000
|
|
0.000 0.000 0.846 0.154 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.704 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.885 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.885 0.000 0.000
|
|
0.000 0.000 0.000 0.885 -0.000
|
|
0.000 0.000 0.000 -0.000 0.704
|
|
atomic mag. moment = 0.826178
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.88908 4.06290 8.95198
|
|
spin 1
|
|
eigenvalues:
|
|
0.972 0.972 0.972 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.197 0.803 0.000 0.000 0.000
|
|
0.803 0.197 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.972 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.972 0.000 0.000
|
|
0.000 0.000 0.000 0.972 -0.000
|
|
0.000 0.000 0.000 -0.000 0.986
|
|
spin 2
|
|
eigenvalues:
|
|
0.704 0.704 0.885 0.885 0.885
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.189 0.811 0.000
|
|
0.000 0.000 0.811 0.189 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.704 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.885 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.885 0.000 0.000
|
|
0.000 0.000 0.000 0.885 -0.000
|
|
0.000 0.000 0.000 -0.000 0.704
|
|
atomic mag. moment = 0.826178
|
|
N of occupied +U levels = 23.246245
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -586.34616322 Ry
|
|
Harris-Foulkes estimate = -586.00744032 Ry
|
|
estimated scf accuracy < 1.17681493 Ry
|
|
|
|
total magnetization = 6.23 Bohr mag/cell
|
|
absolute magnetization = 6.36 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-03, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.88664 2.32713 7.21377
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.990 0.990
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.260 0.740 0.000 0.000
|
|
0.000 0.740 0.260 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.990 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.969 -0.000
|
|
0.000 0.000 0.000 -0.000 0.990
|
|
spin 2
|
|
eigenvalues:
|
|
0.298 0.298 0.577 0.577 0.577
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.229 0.771 0.000
|
|
0.000 0.000 0.771 0.229 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.298 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.577 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.577 0.000 0.000
|
|
0.000 0.000 0.000 0.577 -0.000
|
|
0.000 0.000 0.000 -0.000 0.298
|
|
atomic mag. moment = 2.559505
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.49985 2.61332 7.11317
|
|
spin 1
|
|
eigenvalues:
|
|
0.884 0.884 0.884 0.924 0.924
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.173 0.827 0.000 0.000
|
|
0.000 0.827 0.173 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.924 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.884 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.884 0.000 0.000
|
|
0.000 0.000 0.000 0.884 -0.000
|
|
0.000 0.000 0.000 -0.000 0.924
|
|
spin 2
|
|
eigenvalues:
|
|
0.391 0.391 0.610 0.610 0.610
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.235 0.765 0.000
|
|
0.000 0.000 0.765 0.235 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.391 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.610 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.610 0.000 0.000
|
|
0.000 0.000 0.000 0.610 -0.000
|
|
0.000 0.000 0.000 -0.000 0.391
|
|
atomic mag. moment = 1.886522
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.49985 2.61332 7.11317
|
|
spin 1
|
|
eigenvalues:
|
|
0.884 0.884 0.884 0.924 0.924
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.208 0.792 0.000 0.000
|
|
0.000 0.792 0.208 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.924 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.884 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.884 0.000 0.000
|
|
0.000 0.000 0.000 0.884 -0.000
|
|
0.000 0.000 0.000 -0.000 0.924
|
|
spin 2
|
|
eigenvalues:
|
|
0.391 0.391 0.610 0.610 0.610
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.235 0.765 0.000
|
|
0.000 0.000 0.765 0.235 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.391 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.610 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.610 0.000 0.000
|
|
0.000 0.000 0.000 0.610 -0.000
|
|
0.000 0.000 0.000 -0.000 0.391
|
|
atomic mag. moment = 1.886522
|
|
N of occupied +U levels = 21.440113
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -585.39561355 Ry
|
|
Harris-Foulkes estimate = -587.08347352 Ry
|
|
estimated scf accuracy < 6.80667601 Ry
|
|
|
|
total magnetization = 6.32 Bohr mag/cell
|
|
absolute magnetization = 6.47 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-03, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.40291 0.36197 3.76488
|
|
spin 1
|
|
eigenvalues:
|
|
0.643 0.643 0.705 0.706 0.706
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.231 0.769
|
|
0.000 0.000 0.000 0.769 0.231
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.643 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.706 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.706 0.000 0.000
|
|
0.000 0.000 0.000 0.705 -0.000
|
|
0.000 0.000 0.000 -0.000 0.643
|
|
spin 2
|
|
eigenvalues:
|
|
0.056 0.056 0.083 0.083 0.083
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.218 0.782
|
|
0.000 0.000 0.000 0.782 0.218
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.056 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.083 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.083 0.000 0.000
|
|
0.000 0.000 0.000 0.083 -0.000
|
|
0.000 0.000 0.000 -0.000 0.056
|
|
atomic mag. moment = 3.040938
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.86632 4.68527 9.55159
|
|
spin 1
|
|
eigenvalues:
|
|
0.964 0.964 0.964 0.988 0.988
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.246 0.754 0.000 0.000
|
|
0.000 0.754 0.246 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.988 -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 0.964 -0.000
|
|
0.000 0.000 0.000 -0.000 0.988
|
|
spin 2
|
|
eigenvalues:
|
|
0.935 0.935 0.938 0.938 0.938
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.219 0.781 0.000
|
|
0.000 0.000 0.781 0.219 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.935 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.938 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.938 0.000 0.000
|
|
0.000 0.000 0.000 0.938 -0.000
|
|
0.000 0.000 0.000 -0.000 0.935
|
|
atomic mag. moment = 0.181049
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.86632 4.68527 9.55159
|
|
spin 1
|
|
eigenvalues:
|
|
0.964 0.964 0.964 0.988 0.988
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.217 0.783 0.000 0.000
|
|
0.000 0.783 0.217 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.988 -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 0.964 -0.000
|
|
0.000 0.000 0.000 -0.000 0.988
|
|
spin 2
|
|
eigenvalues:
|
|
0.935 0.935 0.938 0.938 0.938
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.248 0.752 0.000
|
|
0.000 0.000 0.752 0.248 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.935 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.938 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.938 0.000 0.000
|
|
0.000 0.000 0.000 0.938 -0.000
|
|
0.000 0.000 0.000 -0.000 0.935
|
|
atomic mag. moment = 0.181049
|
|
N of occupied +U levels = 22.868051
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -586.36236744 Ry
|
|
Harris-Foulkes estimate = -586.90075455 Ry
|
|
estimated scf accuracy < 4.24090507 Ry
|
|
|
|
total magnetization = 3.40 Bohr mag/cell
|
|
absolute magnetization = 3.64 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-03, avg # of iterations = 3.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.76308 1.08126 5.84433
|
|
spin 1
|
|
eigenvalues:
|
|
0.950 0.950 0.950 0.956 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.208 0.792 0.000 0.000
|
|
0.000 0.792 0.208 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.956 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.950 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.950 0.000 0.000
|
|
0.000 0.000 0.000 0.950 -0.000
|
|
0.000 0.000 0.000 -0.000 0.956
|
|
spin 2
|
|
eigenvalues:
|
|
0.125 0.125 0.275 0.278 0.278
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.223 0.777
|
|
0.000 0.000 0.000 0.777 0.223
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.125 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.278 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.278 0.000 0.000
|
|
0.000 0.000 0.000 0.275 -0.000
|
|
0.000 0.000 0.000 -0.000 0.125
|
|
atomic mag. moment = 3.681818
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.81547 4.35784 9.17331
|
|
spin 1
|
|
eigenvalues:
|
|
0.960 0.960 0.960 0.968 0.968
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.287 0.713 0.000 0.000
|
|
0.000 0.713 0.287 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.968 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.960 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.960 0.000 0.000
|
|
0.000 0.000 0.000 0.960 -0.000
|
|
0.000 0.000 0.000 -0.000 0.968
|
|
spin 2
|
|
eigenvalues:
|
|
0.842 0.842 0.891 0.891 0.891
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.278 0.722 0.000
|
|
0.000 0.000 0.722 0.278 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.842 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.891 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.891 0.000 0.000
|
|
0.000 0.000 0.000 0.891 -0.000
|
|
0.000 0.000 0.000 -0.000 0.842
|
|
atomic mag. moment = 0.457639
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.81547 4.35784 9.17331
|
|
spin 1
|
|
eigenvalues:
|
|
0.960 0.960 0.960 0.968 0.968
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.178 0.822 0.000 0.000
|
|
0.000 0.822 0.178 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.968 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.960 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.960 0.000 0.000
|
|
0.000 0.000 0.000 0.960 -0.000
|
|
0.000 0.000 0.000 -0.000 0.968
|
|
spin 2
|
|
eigenvalues:
|
|
0.842 0.842 0.891 0.891 0.891
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.131 0.869 0.000
|
|
0.000 0.000 0.869 0.131 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.842 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.891 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.891 0.000 0.000
|
|
0.000 0.000 0.000 0.891 -0.000
|
|
0.000 0.000 0.000 -0.000 0.842
|
|
atomic mag. moment = 0.457639
|
|
N of occupied +U levels = 24.190954
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -586.51806030 Ry
|
|
Harris-Foulkes estimate = -586.75999147 Ry
|
|
estimated scf accuracy < 0.88814263 Ry
|
|
|
|
total magnetization = 4.47 Bohr mag/cell
|
|
absolute magnetization = 4.81 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-03, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.37875 1.08651 5.46525
|
|
spin 1
|
|
eigenvalues:
|
|
0.853 0.853 0.854 0.909 0.909
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.217 0.783 0.000 0.000 0.000
|
|
0.783 0.217 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.909 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.853 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.853 0.000 0.000
|
|
0.000 0.000 0.000 0.854 -0.000
|
|
0.000 0.000 0.000 -0.000 0.909
|
|
spin 2
|
|
eigenvalues:
|
|
0.128 0.128 0.277 0.277 0.277
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.247 0.753 0.000
|
|
0.000 0.000 0.753 0.247 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.128 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.277 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.277 0.000 0.000
|
|
0.000 0.000 0.000 0.277 -0.000
|
|
0.000 0.000 0.000 -0.000 0.128
|
|
atomic mag. moment = 3.292243
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.63069 4.27355 8.90424
|
|
spin 1
|
|
eigenvalues:
|
|
0.913 0.913 0.913 0.946 0.946
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.167 0.833 0.000 0.000 0.000
|
|
0.833 0.167 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.913 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.913 0.000 0.000
|
|
0.000 0.000 0.000 0.913 -0.000
|
|
0.000 0.000 0.000 -0.000 0.946
|
|
spin 2
|
|
eigenvalues:
|
|
0.832 0.832 0.870 0.870 0.870
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.260 0.740 0.000
|
|
0.000 0.000 0.740 0.260 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.832 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.832
|
|
atomic mag. moment = 0.357143
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.63069 4.27355 8.90424
|
|
spin 1
|
|
eigenvalues:
|
|
0.913 0.913 0.913 0.946 0.946
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.140 0.860 0.000 0.000 0.000
|
|
0.860 0.140 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.946 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.913 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.913 0.000 0.000
|
|
0.000 0.000 0.000 0.913 -0.000
|
|
0.000 0.000 0.000 -0.000 0.946
|
|
spin 2
|
|
eigenvalues:
|
|
0.832 0.832 0.870 0.870 0.870
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.246 0.754 0.000
|
|
0.000 0.000 0.754 0.246 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.832 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.832
|
|
atomic mag. moment = 0.357143
|
|
N of occupied +U levels = 23.273729
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -586.63630748 Ry
|
|
Harris-Foulkes estimate = -586.64344049 Ry
|
|
estimated scf accuracy < 0.06193734 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.13 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-04, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.45914 1.13904 5.59818
|
|
spin 1
|
|
eigenvalues:
|
|
0.869 0.869 0.869 0.926 0.926
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.168 0.832 0.000 0.000 0.000
|
|
0.832 0.168 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.926 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.869 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.869 0.000 0.000
|
|
0.000 0.000 0.000 0.869 -0.000
|
|
0.000 0.000 0.000 -0.000 0.926
|
|
spin 2
|
|
eigenvalues:
|
|
0.132 0.132 0.291 0.291 0.291
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.193 0.807
|
|
0.000 0.000 0.000 0.807 0.193
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.132 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.291 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.291 0.000 0.000
|
|
0.000 0.000 0.000 0.291 -0.000
|
|
0.000 0.000 0.000 -0.000 0.132
|
|
atomic mag. moment = 3.320099
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.59412 4.24465 8.83877
|
|
spin 1
|
|
eigenvalues:
|
|
0.907 0.907 0.907 0.937 0.937
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.163 0.837 0.000 0.000
|
|
0.000 0.837 0.163 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.937 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.907 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.907 0.000 0.000
|
|
0.000 0.000 0.000 0.907 -0.000
|
|
0.000 0.000 0.000 -0.000 0.937
|
|
spin 2
|
|
eigenvalues:
|
|
0.827 0.827 0.864 0.864 0.864
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.267 0.733
|
|
0.000 0.000 0.000 0.733 0.267
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.827 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.864 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.864 0.000 0.000
|
|
0.000 0.000 0.000 0.864 -0.000
|
|
0.000 0.000 0.000 -0.000 0.827
|
|
atomic mag. moment = 0.349473
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.59412 4.24465 8.83877
|
|
spin 1
|
|
eigenvalues:
|
|
0.907 0.907 0.907 0.937 0.937
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.182 0.818 0.000 0.000
|
|
0.000 0.818 0.182 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.937 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.907 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.907 0.000 0.000
|
|
0.000 0.000 0.000 0.907 -0.000
|
|
0.000 0.000 0.000 -0.000 0.937
|
|
spin 2
|
|
eigenvalues:
|
|
0.827 0.827 0.864 0.864 0.864
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.201 0.799
|
|
0.000 0.000 0.000 0.799 0.201
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.827 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.864 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.864 0.000 0.000
|
|
0.000 0.000 0.000 0.864 -0.000
|
|
0.000 0.000 0.000 -0.000 0.827
|
|
atomic mag. moment = 0.349473
|
|
N of occupied +U levels = 23.275734
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
total energy = -586.64518955 Ry
|
|
Harris-Foulkes estimate = -586.64402638 Ry
|
|
estimated scf accuracy < 0.00939809 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.16 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.96E-05, avg # of iterations = 2.6
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.47598 1.12349 5.59948
|
|
spin 1
|
|
eigenvalues:
|
|
0.872 0.872 0.872 0.930 0.930
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.154 0.846 0.000 0.000 0.000
|
|
0.846 0.154 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.930 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.872 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.872 0.000 0.000
|
|
0.000 0.000 0.000 0.872 -0.000
|
|
0.000 0.000 0.000 -0.000 0.930
|
|
spin 2
|
|
eigenvalues:
|
|
0.130 0.130 0.288 0.288 0.288
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.239 0.761 0.000
|
|
0.000 0.000 0.761 0.239 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.130 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.288 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.288 0.000 0.000
|
|
0.000 0.000 0.000 0.288 -0.000
|
|
0.000 0.000 0.000 -0.000 0.130
|
|
atomic mag. moment = 3.352491
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.58478 4.25157 8.83635
|
|
spin 1
|
|
eigenvalues:
|
|
0.905 0.905 0.905 0.935 0.935
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.219 0.781 0.000 0.000
|
|
0.000 0.781 0.219 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.935 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.905 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.905 0.000 0.000
|
|
0.000 0.000 0.000 0.905 -0.000
|
|
0.000 0.000 0.000 -0.000 0.935
|
|
spin 2
|
|
eigenvalues:
|
|
0.829 0.829 0.865 0.865 0.865
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.176 0.824 0.000
|
|
0.000 0.000 0.824 0.176 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.829 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.865 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.865 0.000 0.000
|
|
0.000 0.000 0.000 0.865 -0.000
|
|
0.000 0.000 0.000 -0.000 0.829
|
|
atomic mag. moment = 0.333206
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.58478 4.25157 8.83635
|
|
spin 1
|
|
eigenvalues:
|
|
0.905 0.905 0.905 0.935 0.935
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.192 0.808 0.000 0.000
|
|
0.000 0.808 0.192 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.935 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.905 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.905 0.000 0.000
|
|
0.000 0.000 0.000 0.905 -0.000
|
|
0.000 0.000 0.000 -0.000 0.935
|
|
spin 2
|
|
eigenvalues:
|
|
0.829 0.829 0.865 0.865 0.865
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.228 0.772 0.000
|
|
0.000 0.000 0.772 0.228 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.829 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.865 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.865 0.000 0.000
|
|
0.000 0.000 0.000 0.865 -0.000
|
|
0.000 0.000 0.000 -0.000 0.829
|
|
atomic mag. moment = 0.333206
|
|
N of occupied +U levels = 23.272186
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 10.7 secs
|
|
|
|
total energy = -586.64700038 Ry
|
|
Harris-Foulkes estimate = -586.64569644 Ry
|
|
estimated scf accuracy < 0.00662599 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.16 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-05, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.53120 1.04201 5.57321
|
|
spin 1
|
|
eigenvalues:
|
|
0.884 0.884 0.884 0.940 0.940
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.120 0.880 0.000 0.000
|
|
0.000 0.880 0.120 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.940 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.884 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.884 0.000 0.000
|
|
0.000 0.000 0.000 0.884 -0.000
|
|
0.000 0.000 0.000 -0.000 0.940
|
|
spin 2
|
|
eigenvalues:
|
|
0.121 0.121 0.267 0.267 0.267
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.274 0.726 0.000
|
|
0.000 0.000 0.726 0.274 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.121 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.267 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.267 0.000 0.000
|
|
0.000 0.000 0.000 0.267 -0.000
|
|
0.000 0.000 0.000 -0.000 0.121
|
|
atomic mag. moment = 3.489192
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.55115 4.29284 8.84399
|
|
spin 1
|
|
eigenvalues:
|
|
0.900 0.900 0.900 0.926 0.926
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.241 0.759 0.000 0.000
|
|
0.000 0.759 0.241 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.926 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.900 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.900 0.000 0.000
|
|
0.000 0.000 0.000 0.900 -0.000
|
|
0.000 0.000 0.000 -0.000 0.926
|
|
spin 2
|
|
eigenvalues:
|
|
0.839 0.839 0.872 0.872 0.872
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.219 0.781 0.000
|
|
0.000 0.000 0.781 0.219 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.839 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.872 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.872 0.000 0.000
|
|
0.000 0.000 0.000 0.872 -0.000
|
|
0.000 0.000 0.000 -0.000 0.839
|
|
atomic mag. moment = 0.258317
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.55115 4.29284 8.84399
|
|
spin 1
|
|
eigenvalues:
|
|
0.900 0.900 0.900 0.926 0.926
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.193 0.807 0.000 0.000
|
|
0.000 0.807 0.193 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.926 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.900 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.900 0.000 0.000
|
|
0.000 0.000 0.000 0.900 -0.000
|
|
0.000 0.000 0.000 -0.000 0.926
|
|
spin 2
|
|
eigenvalues:
|
|
0.839 0.839 0.872 0.872 0.872
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.219 0.781 0.000
|
|
0.000 0.000 0.781 0.219 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.839 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.872 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.872 0.000 0.000
|
|
0.000 0.000 0.000 0.872 -0.000
|
|
0.000 0.000 0.000 -0.000 0.839
|
|
atomic mag. moment = 0.258317
|
|
N of occupied +U levels = 23.261187
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -586.64841186 Ry
|
|
Harris-Foulkes estimate = -586.64872064 Ry
|
|
estimated scf accuracy < 0.00287403 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.15 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.99E-06, avg # of iterations = 1.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.53773 1.05000 5.58772
|
|
spin 1
|
|
eigenvalues:
|
|
0.885 0.885 0.885 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.136 0.864 0.000 0.000
|
|
0.000 0.864 0.136 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.885 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.885 0.000 0.000
|
|
0.000 0.000 0.000 0.885 -0.000
|
|
0.000 0.000 0.000 -0.000 0.942
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.269 0.269 0.269
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.210 0.790 0.000
|
|
0.000 0.000 0.790 0.210 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.269 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.269 0.000 0.000
|
|
0.000 0.000 0.000 0.269 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.487733
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.54242 4.28338 8.82580
|
|
spin 1
|
|
eigenvalues:
|
|
0.898 0.898 0.898 0.924 0.924
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.279 0.721 0.000 0.000 0.000
|
|
0.721 0.279 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.924 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.898 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.898 0.000 0.000
|
|
0.000 0.000 0.000 0.898 -0.000
|
|
0.000 0.000 0.000 -0.000 0.924
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.188 0.812 0.000
|
|
0.000 0.000 0.812 0.188 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.259048
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.54242 4.28338 8.82580
|
|
spin 1
|
|
eigenvalues:
|
|
0.898 0.898 0.898 0.924 0.924
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.263 0.737 0.000 0.000 0.000
|
|
0.737 0.263 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.924 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.898 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.898 0.000 0.000
|
|
0.000 0.000 0.000 0.898 -0.000
|
|
0.000 0.000 0.000 -0.000 0.924
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.237 0.763 0.000
|
|
0.000 0.000 0.763 0.237 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.259048
|
|
N of occupied +U levels = 23.239322
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
total energy = -586.64842949 Ry
|
|
Harris-Foulkes estimate = -586.64853141 Ry
|
|
estimated scf accuracy < 0.00051001 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.15 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54740 1.05063 5.59803
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.944 0.944
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.200 0.800 0.000 0.000 0.000
|
|
0.800 0.200 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.944 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.944
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.269 0.269 0.269
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.194 0.806 0.000
|
|
0.000 0.000 0.806 0.194 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.269 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.269 0.000 0.000
|
|
0.000 0.000 0.000 0.269 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.496778
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53061 4.27900 8.80960
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.921 0.921
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.206 0.794 0.000 0.000 0.000
|
|
0.794 0.206 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.921 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.921
|
|
spin 2
|
|
eigenvalues:
|
|
0.835 0.835 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.210 0.790
|
|
0.000 0.000 0.000 0.790 0.210
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.835 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.835
|
|
atomic mag. moment = 0.251612
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53061 4.27900 8.80960
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.921 0.921
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.223 0.777 0.000 0.000 0.000
|
|
0.777 0.223 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.921 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.921
|
|
spin 2
|
|
eigenvalues:
|
|
0.835 0.835 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.126 0.874
|
|
0.000 0.000 0.000 0.874 0.126
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.835 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.835
|
|
atomic mag. moment = 0.251612
|
|
N of occupied +U levels = 23.217240
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
total energy = -586.64855145 Ry
|
|
Harris-Foulkes estimate = -586.64855752 Ry
|
|
estimated scf accuracy < 0.00005787 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-07, avg # of iterations = 1.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54704 1.04839 5.59543
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.944 0.944
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.204 0.796 0.000 0.000
|
|
0.000 0.796 0.204 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.944 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.944
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.258 0.742 0.000
|
|
0.000 0.000 0.742 0.258 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498642
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53156 4.28069 8.81225
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.921 0.921
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.182 0.818 0.000 0.000 0.000
|
|
0.818 0.182 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.921 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.921
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.153 0.847
|
|
0.000 0.000 0.000 0.847 0.153
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250877
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53156 4.28069 8.81225
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.921 0.921
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.210 0.790 0.000 0.000 0.000
|
|
0.790 0.210 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.921 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.921
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.276 0.724
|
|
0.000 0.000 0.000 0.724 0.276
|
|
0.000 0.000 1.000 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250877
|
|
N of occupied +U levels = 23.219933
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -586.64855209 Ry
|
|
Harris-Foulkes estimate = -586.64855446 Ry
|
|
estimated scf accuracy < 0.00001052 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-08, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54684 1.04774 5.59458
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.944 0.944
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.194 0.806 0.000 0.000 0.000
|
|
0.806 0.194 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.944 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.944
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.187 0.813 0.000
|
|
0.000 0.000 0.813 0.187 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.499094
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53248 4.28173 8.81422
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.195 0.805 0.000 0.000
|
|
0.000 0.805 0.195 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.224 0.776 0.000
|
|
0.000 0.000 0.776 0.224 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250747
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53248 4.28173 8.81422
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.142 0.858 0.000 0.000
|
|
0.000 0.858 0.142 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.226 0.774 0.000
|
|
0.000 0.000 0.774 0.226 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250747
|
|
N of occupied +U levels = 23.223012
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -586.64855358 Ry
|
|
Harris-Foulkes estimate = -586.64855360 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-10, avg # of iterations = 4.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54665 1.04785 5.59450
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.250 0.750 0.000 0.000
|
|
0.000 0.750 0.250 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.256 0.744 0.000
|
|
0.000 0.000 0.744 0.256 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498802
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53255 4.28166 8.81421
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.232 0.768 0.000 0.000
|
|
0.000 0.768 0.232 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.208 0.792 0.000
|
|
0.000 0.000 0.792 0.208 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250894
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53255 4.28166 8.81421
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.237 0.763 0.000 0.000
|
|
0.000 0.763 0.237 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.153 0.847 0.000
|
|
0.000 0.000 0.847 0.153 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250894
|
|
N of occupied +U levels = 23.222909
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
total energy = -586.64855366 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.26E-11, avg # of iterations = 1.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54668 1.04784 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.167 0.833 0.000 0.000
|
|
0.000 0.833 0.167 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.236 0.764 0.000
|
|
0.000 0.000 0.764 0.236 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498838
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53250 4.28164 8.81414
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.158 0.842 0.000 0.000 0.000
|
|
0.842 0.158 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.207 0.793 0.000
|
|
0.000 0.000 0.793 0.207 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250867
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53250 4.28164 8.81414
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.219 0.781 0.000 0.000 0.000
|
|
0.781 0.219 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.153 0.847 0.000
|
|
0.000 0.000 0.847 0.153 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250867
|
|
N of occupied +U levels = 23.222797
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 16.6 secs
|
|
|
|
total energy = -586.64855366 Ry
|
|
Harris-Foulkes estimate = -586.64855366 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-12, avg # of iterations = 3.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54668 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.167 0.833 0.000 0.000
|
|
0.000 0.833 0.167 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.259 0.741 0.000
|
|
0.000 0.000 0.741 0.259 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498850
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28163 8.81412
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.236 0.764 0.000 0.000 0.000
|
|
0.764 0.236 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.272 0.728 0.000
|
|
0.000 0.000 0.728 0.272 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250857
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28163 8.81412
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.255 0.745 0.000 0.000 0.000
|
|
0.745 0.255 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.233 0.767 0.000
|
|
0.000 0.000 0.767 0.233 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250857
|
|
N of occupied +U levels = 23.222758
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 17.6 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.77E-13, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.263 0.737 0.000 0.000
|
|
0.000 0.737 0.263 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.199 0.801 0.000
|
|
0.000 0.000 0.801 0.199 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498855
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.184 0.816 0.000 0.000 0.000
|
|
0.816 0.184 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.254 0.746 0.000
|
|
0.000 0.000 0.746 0.254 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250853
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.217 0.783 0.000 0.000 0.000
|
|
0.783 0.217 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.176 0.824 0.000
|
|
0.000 0.000 0.824 0.176 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250853
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 2.6E-11 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 0.165 0.835 0.000 0.000
|
|
0.000 0.835 0.165 0.000 0.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.215 0.785 0.000
|
|
0.000 0.000 0.785 0.215 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.168 0.832 0.000 0.000 0.000
|
|
0.832 0.168 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.220 0.780 0.000
|
|
0.000 0.000 0.780 0.220 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250852
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.168 0.832 0.000 0.000 0.000
|
|
0.832 0.168 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.182 0.818 0.000
|
|
0.000 0.000 0.818 0.182 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250852
|
|
N of occupied +U levels = 23.222776
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 19.1 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 6.6E-13 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.202 0.798 0.000 0.000 0.000
|
|
0.798 0.202 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.236 0.764 0.000
|
|
0.000 0.000 0.764 0.236 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.188 0.812 0.000 0.000 0.000
|
|
0.812 0.188 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.192 0.808 0.000
|
|
0.000 0.000 0.808 0.192 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.287 0.713 0.000 0.000 0.000
|
|
0.713 0.287 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.264 0.736 0.000
|
|
0.000 0.000 0.736 0.264 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 19.8 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 8.7E-13 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.172 0.828 0.000 0.000 0.000
|
|
0.828 0.172 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.224 0.776 0.000
|
|
0.000 0.000 0.776 0.224 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.183 0.817 0.000 0.000 0.000
|
|
0.817 0.183 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.248 0.752 0.000
|
|
0.000 0.000 0.752 0.248 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.290 0.710 0.000 0.000 0.000
|
|
0.710 0.290 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.248 0.752 0.000
|
|
0.000 0.000 0.752 0.248 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 20.4 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 1.6E-14 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.176 0.824 0.000 0.000 0.000
|
|
0.824 0.176 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.322 0.678 0.000
|
|
0.000 0.000 0.678 0.322 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.142 0.858 0.000 0.000 0.000
|
|
0.858 0.142 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.153 0.847 0.000
|
|
0.000 0.000 0.847 0.153 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.142 0.858 0.000 0.000 0.000
|
|
0.858 0.142 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.202 0.798 0.000
|
|
0.000 0.000 0.798 0.202 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 21.1 secs
|
|
|
|
total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 5.4E-15 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.136 0.864 0.000 0.000 0.000
|
|
0.864 0.136 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.210 0.790 0.000
|
|
0.000 0.000 0.790 0.210 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.189 0.811 0.000 0.000 0.000
|
|
0.811 0.189 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.190 0.810 0.000
|
|
0.000 0.000 0.810 0.190 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.167 0.833 0.000 0.000 0.000
|
|
0.833 0.167 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.194 0.806 0.000
|
|
0.000 0.000 0.806 0.194 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 13.2876 magn: 3.2732 constr: 0.0000
|
|
atom: 2 charge: 8.8024 magn: 0.2310 constr: 0.0000
|
|
atom: 3 charge: 8.8024 magn: 0.2310 constr: 0.0000
|
|
atom: 4 charge: 11.2404 magn: -0.0528 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 21.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0046 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.0046 0.0000 0.0000 0.0000
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0784 1.0784 1.0784 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0008 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
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
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.6176 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0080 0.0401
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
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
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.6176 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0008 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0038 1.0038 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0038 1.0038 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0080 0.0401
|
|
0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is 14.2239 ev
|
|
|
|
! total energy = -586.64855367 Ry
|
|
Harris-Foulkes estimate = -586.64855367 Ry
|
|
estimated scf accuracy < 9.9E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -190.94602257 Ry
|
|
hartree contribution = 149.45924935 Ry
|
|
xc contribution = -158.56236820 Ry
|
|
ewald contribution = -386.59873171 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
smearing contrib. (-TS) = -0.00068054 Ry
|
|
|
|
total magnetization = 3.72 Bohr mag/cell
|
|
absolute magnetization = 4.14 Bohr mag/cell
|
|
|
|
convergence has been achieved in 21 iterations
|
|
|
|
Writing output data file Ni2MnGa.save/
|
|
|
|
init_run : 0.98s CPU 1.37s WALL ( 1 calls)
|
|
electrons : 17.15s CPU 17.42s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.32s CPU 0.42s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 26 calls)
|
|
wfcinit:wfcr : 0.25s CPU 0.31s WALL ( 26 calls)
|
|
potinit : 0.11s CPU 0.24s WALL ( 1 calls)
|
|
hinit0 : 0.41s CPU 0.48s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 11.76s CPU 11.88s WALL ( 21 calls)
|
|
sum_band : 3.99s CPU 4.10s WALL ( 21 calls)
|
|
v_of_rho : 0.48s CPU 0.50s WALL ( 22 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 22 calls)
|
|
v_xc : 0.47s CPU 0.47s WALL ( 22 calls)
|
|
newd : 0.90s CPU 0.96s WALL ( 22 calls)
|
|
mix_rho : 0.06s CPU 0.08s WALL ( 21 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.20s CPU 0.18s WALL ( 1144 calls)
|
|
cegterg : 10.93s CPU 11.04s WALL ( 546 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.01s WALL ( 546 calls)
|
|
addusdens : 2.00s CPU 2.08s WALL ( 21 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.06s CPU 8.15s WALL ( 1840 calls)
|
|
s_psi : 0.21s CPU 0.19s WALL ( 1866 calls)
|
|
g_psi : 0.02s CPU 0.03s WALL ( 1268 calls)
|
|
cdiaghg : 2.13s CPU 2.15s WALL ( 1814 calls)
|
|
cegterg:over : 0.30s CPU 0.29s WALL ( 1268 calls)
|
|
cegterg:upda : 0.15s CPU 0.16s WALL ( 1268 calls)
|
|
cegterg:last : 0.08s CPU 0.08s WALL ( 546 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 7.87s CPU 7.94s WALL ( 1840 calls)
|
|
h_psi:calbec : 0.27s CPU 0.24s WALL ( 1840 calls)
|
|
vloc_psi : 7.42s CPU 7.51s WALL ( 1840 calls)
|
|
add_vuspsi : 0.18s CPU 0.19s WALL ( 1840 calls)
|
|
vhpsi : 0.17s CPU 0.18s WALL ( 1840 calls)
|
|
|
|
General routines
|
|
calbec : 0.50s CPU 0.47s WALL ( 4798 calls)
|
|
fft : 0.20s CPU 0.24s WALL ( 544 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 86 calls)
|
|
fftw : 8.60s CPU 8.50s WALL ( 89758 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 44 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 52 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.68s CPU 0.79s WALL ( 90388 calls)
|
|
fft_scatt_yz : 2.65s CPU 2.33s WALL ( 90388 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.06s CPU 0.06s WALL ( 21 calls)
|
|
vhpsi : 0.17s CPU 0.18s WALL ( 1840 calls)
|
|
|
|
PWSCF : 19.49s CPU 22.21s WALL
|
|
|
|
|
|
This run was terminated on: 15: 4:10 4Feb2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|