mirror of https://gitlab.com/QEF/q-e.git
2387 lines
77 KiB
Plaintext
2387 lines
77 KiB
Plaintext
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Program PWSCF v.6.3 starts on 6Sep2018 at 17:51:16
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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 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P 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 189 94 28 3658 1285 218
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Max 190 95 29 3660 1286 219
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Sum 1517 755 229 29271 10281 1749
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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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)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 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) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: be6bd9f12902551d80f7748aded6479c
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: bd3a94f595980770d88934e89ba8e519
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Co 17.00 59.00000 Co( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 1.00)
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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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Co 2 7.8300 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
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3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
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k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
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k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
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Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Dynamical RAM for wfc: 0.04 MB
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Dynamical RAM for wfc (w. buffer): 0.20 MB
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Dynamical RAM for U proj.: 0.01 MB
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Dynamical RAM for U proj. (w. buff.): 0.06 MB
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Dynamical RAM for str. fact: 0.17 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.10 MB
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Dynamical RAM for qrad: 7.18 MB
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Dynamical RAM for rho,v,vnew: 0.83 MB
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Dynamical RAM for rhoin: 0.28 MB
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Dynamical RAM for rho*nmix: 0.89 MB
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Dynamical RAM for G-vectors: 0.22 MB
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Dynamical RAM for h,s,v(r/c): 0.19 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.16 MB
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Dynamical RAM for hpsi: 0.16 MB
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Dynamical RAM for spsi: 0.16 MB
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Dynamical RAM for wfcinit/wfcrot: 0.11 MB
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Dynamical RAM for addusdens: 10.50 MB
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Estimated static dynamical RAM per process > 11.24 MB
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Estimated max dynamical RAM per process > 21.74 MB
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Estimated total dynamical RAM > 173.92 MB
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Check: negative core charge= -0.000097
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Initial potential from superposition of free atoms
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starting charge 31.99493, renormalised to 32.00000
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--- in v_hubbard ---
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Hubbard energy 0.6043
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-------
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.83000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 7.00000
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eigenvalues:
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0.700 0.700 0.700 0.700 0.700
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.700 0.000 0.000 0.000 0.000
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0.000 0.700 0.000 0.000 0.000
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0.000 0.000 0.700 0.000 0.000
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0.000 0.000 0.000 0.700 0.000
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0.000 0.000 0.000 0.000 0.700
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N of occupied +U levels = 7.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are orthogonalized
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Starting wfcs are 20 randomized atomic wfcs
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total cpu time spent up to now is 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.83000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 7.35007
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eigenvalues:
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0.376 0.376 0.973 0.973 0.977
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.452 0.186 0.021 0.341 0.000
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0.186 0.452 0.341 0.021 0.000
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0.105 0.257 0.601 0.037 0.000
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0.257 0.105 0.037 0.601 0.000
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occupations:
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0.977 0.000 0.000 0.000 0.000
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0.000 0.592 0.000 -0.000 -0.287
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0.000 0.000 0.592 -0.287 0.000
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0.000 -0.000 -0.287 0.757 -0.000
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0.000 -0.287 0.000 -0.000 0.757
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N of occupied +U levels = 7.350071
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.3130
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-------
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total cpu time spent up to now is 1.3 secs
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total energy = -372.91477087 Ry
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Harris-Foulkes estimate = -372.87176093 Ry
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estimated scf accuracy < 0.32597580 Ry
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iteration # 2 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.02E-03, avg # of iterations = 4.2
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.83000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 8.15011
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eigenvalues:
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0.546 0.546 0.994 0.994 0.994
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.420 0.206 0.019 0.355 0.000
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0.206 0.420 0.355 0.019 0.000
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0.123 0.251 0.595 0.031 0.000
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0.251 0.123 0.031 0.595 0.000
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occupations:
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0.994 0.000 0.000 0.000 0.000
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0.000 0.714 0.000 -0.000 -0.217
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0.000 0.000 0.714 -0.217 0.000
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0.000 -0.000 -0.217 0.827 -0.000
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0.000 -0.217 0.000 -0.000 0.827
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N of occupied +U levels = 8.150112
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.3151
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-------
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total cpu time spent up to now is 1.4 secs
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total energy = -372.83272878 Ry
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Harris-Foulkes estimate = -373.20429255 Ry
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estimated scf accuracy < 1.02811134 Ry
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iteration # 3 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.02E-03, avg # of iterations = 4.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.83000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 6.97789
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eigenvalues:
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0.259 0.259 0.990 0.991 0.991
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eigenvectors:
|
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0.000 0.000 1.000 0.000 0.000
|
|
0.437 0.197 0.000 0.019 0.347
|
|
0.197 0.437 0.000 0.347 0.019
|
|
0.114 0.252 0.000 0.600 0.033
|
|
0.252 0.114 0.000 0.033 0.600
|
|
occupations:
|
|
0.990 0.000 -0.000 0.000 0.000
|
|
0.000 0.527 0.000 -0.000 -0.353
|
|
-0.000 0.000 0.527 -0.353 0.000
|
|
0.000 -0.000 -0.353 0.723 -0.000
|
|
0.000 -0.353 0.000 -0.000 0.723
|
|
N of occupied +U levels = 6.977892
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2990
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -373.05690500 Ry
|
|
Harris-Foulkes estimate = -373.12725281 Ry
|
|
estimated scf accuracy < 0.37603585 Ry
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-03, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.02025
|
|
eigenvalues:
|
|
0.266 0.266 0.992 0.993 0.993
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.437 0.197 0.000 0.019 0.347
|
|
0.197 0.437 0.000 0.347 0.019
|
|
0.114 0.253 0.000 0.601 0.033
|
|
0.253 0.114 0.000 0.033 0.601
|
|
occupations:
|
|
0.992 0.000 -0.000 0.000 0.000
|
|
0.000 0.533 0.000 -0.000 -0.350
|
|
-0.000 0.000 0.533 -0.350 0.000
|
|
0.000 -0.000 -0.350 0.726 -0.000
|
|
0.000 -0.350 0.000 -0.000 0.726
|
|
N of occupied +U levels = 7.020250
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2751
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -373.02941276 Ry
|
|
Harris-Foulkes estimate = -373.06701878 Ry
|
|
estimated scf accuracy < 0.18322525 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.73E-04, avg # of iterations = 3.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.52448
|
|
eigenvalues:
|
|
0.389 0.389 0.995 0.995 0.995
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.253 0.599 0.033 0.000
|
|
0.253 0.115 0.033 0.599 0.000
|
|
occupations:
|
|
0.995 0.000 0.000 0.000 0.000
|
|
0.000 0.612 0.000 -0.000 -0.292
|
|
0.000 0.000 0.612 -0.292 0.000
|
|
0.000 -0.000 -0.292 0.772 -0.000
|
|
0.000 -0.292 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.524482
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2709
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -373.07384287 Ry
|
|
Harris-Foulkes estimate = -373.07966322 Ry
|
|
estimated scf accuracy < 0.03866541 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-04, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.50754
|
|
eigenvalues:
|
|
0.385 0.385 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.433 0.199 0.019 0.349 0.000
|
|
0.199 0.433 0.349 0.019 0.000
|
|
0.116 0.252 0.599 0.033 0.000
|
|
0.252 0.116 0.033 0.599 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.609 0.000 -0.000 -0.294
|
|
0.000 0.000 0.609 -0.294 0.000
|
|
0.000 -0.000 -0.294 0.770 -0.000
|
|
0.000 -0.294 0.000 -0.000 0.770
|
|
N of occupied +U levels = 7.507540
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2744
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -373.07091826 Ry
|
|
Harris-Foulkes estimate = -373.07456067 Ry
|
|
estimated scf accuracy < 0.02244734 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.01E-05, avg # of iterations = 3.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.35927
|
|
eigenvalues:
|
|
0.348 0.348 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.586 0.000 -0.000 -0.311
|
|
0.000 0.000 0.586 -0.311 0.000
|
|
0.000 -0.000 -0.311 0.757 -0.000
|
|
0.000 -0.311 0.000 -0.000 0.757
|
|
N of occupied +U levels = 7.359273
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2739
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -373.07477239 Ry
|
|
Harris-Foulkes estimate = -373.07478608 Ry
|
|
estimated scf accuracy < 0.00045224 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-06, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.35912
|
|
eigenvalues:
|
|
0.348 0.348 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.586 0.000 -0.000 -0.311
|
|
0.000 0.000 0.586 -0.311 0.000
|
|
0.000 -0.000 -0.311 0.757 -0.000
|
|
0.000 -0.311 0.000 -0.000 0.757
|
|
N of occupied +U levels = 7.359115
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2730
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -373.07478329 Ry
|
|
Harris-Foulkes estimate = -373.07480845 Ry
|
|
estimated scf accuracy < 0.00040924 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.35956
|
|
eigenvalues:
|
|
0.349 0.349 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.114 0.253 0.600 0.033 0.000
|
|
0.253 0.114 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.586 0.000 -0.000 -0.311
|
|
0.000 0.000 0.586 -0.311 0.000
|
|
0.000 -0.000 -0.311 0.757 -0.000
|
|
0.000 -0.311 0.000 -0.000 0.757
|
|
N of occupied +U levels = 7.359556
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2724
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -373.07473564 Ry
|
|
Harris-Foulkes estimate = -373.07479232 Ry
|
|
estimated scf accuracy < 0.00028061 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.77E-07, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37089
|
|
eigenvalues:
|
|
0.351 0.351 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.436 0.197 0.019 0.349 0.000
|
|
0.197 0.436 0.349 0.019 0.000
|
|
0.114 0.253 0.600 0.033 0.000
|
|
0.253 0.114 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.370888
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2723
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -373.07476636 Ry
|
|
Harris-Foulkes estimate = -373.07476674 Ry
|
|
estimated scf accuracy < 0.00000216 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.74E-09, avg # of iterations = 5.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37292
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.372923
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2724
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -373.07477187 Ry
|
|
Harris-Foulkes estimate = -373.07477262 Ry
|
|
estimated scf accuracy < 0.00000313 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.74E-09, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37157
|
|
eigenvalues:
|
|
0.351 0.351 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371573
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2723
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -373.07477233 Ry
|
|
Harris-Foulkes estimate = -373.07477229 Ry
|
|
estimated scf accuracy < 0.00000180 Ry
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.64E-09, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37197
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371971
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -373.07477264 Ry
|
|
Harris-Foulkes estimate = -373.07477246 Ry
|
|
estimated scf accuracy < 0.00000133 Ry
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37316
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.373161
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -373.07477274 Ry
|
|
Harris-Foulkes estimate = -373.07477294 Ry
|
|
estimated scf accuracy < 0.00000429 Ry
|
|
|
|
iteration # 15 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37312
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.253 0.599 0.033 0.000
|
|
0.253 0.115 0.033 0.599 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.373119
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -373.07477300 Ry
|
|
Harris-Foulkes estimate = -373.07477274 Ry
|
|
estimated scf accuracy < 0.00000378 Ry
|
|
|
|
iteration # 16 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37318
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.373184
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -373.07477295 Ry
|
|
Harris-Foulkes estimate = -373.07477303 Ry
|
|
estimated scf accuracy < 0.00000466 Ry
|
|
|
|
iteration # 17 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37327
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.373275
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -373.07477204 Ry
|
|
Harris-Foulkes estimate = -373.07477297 Ry
|
|
estimated scf accuracy < 0.00000504 Ry
|
|
|
|
iteration # 18 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37298
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.372984
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -373.07477176 Ry
|
|
Harris-Foulkes estimate = -373.07477214 Ry
|
|
estimated scf accuracy < 0.00000226 Ry
|
|
|
|
iteration # 19 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-09, avg # of iterations = 3.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37196
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371962
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -373.07477196 Ry
|
|
Harris-Foulkes estimate = -373.07477199 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 20 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-10, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37149
|
|
eigenvalues:
|
|
0.351 0.351 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371493
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -373.07477200 Ry
|
|
Harris-Foulkes estimate = -373.07477202 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 21 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.75E-10, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37158
|
|
eigenvalues:
|
|
0.351 0.351 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371577
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -373.07477200 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
iteration # 22 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 4.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37193
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371928
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -373.07477203 Ry
|
|
Harris-Foulkes estimate = -373.07477203 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 23 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37193
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371930
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -373.07477203 Ry
|
|
Harris-Foulkes estimate = -373.07477203 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 24 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37199
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371990
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -373.07477202 Ry
|
|
Harris-Foulkes estimate = -373.07477203 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 25 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37190
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371897
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -373.07477202 Ry
|
|
Harris-Foulkes estimate = -373.07477202 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 26 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37189
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.436 0.196 0.019 0.349 0.000
|
|
0.196 0.436 0.349 0.019 0.000
|
|
0.114 0.253 0.600 0.033 0.000
|
|
0.253 0.114 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371893
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -373.07477200 Ry
|
|
Harris-Foulkes estimate = -373.07477202 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 27 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-11, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37163
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371629
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 9.5E-09 Ry
|
|
|
|
iteration # 28 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.97E-11, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37165
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371652
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
iteration # 29 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.41E-12, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37172
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371716
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 7.3E-10 Ry
|
|
|
|
iteration # 30 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-12, avg # of iterations = 1.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37172
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371719
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 9.6E-10 Ry
|
|
|
|
iteration # 31 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-12, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37172
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371718
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
iteration # 32 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-12, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.436 0.197 0.019 0.349 0.000
|
|
0.197 0.436 0.349 0.019 0.000
|
|
0.114 0.253 0.600 0.033 0.000
|
|
0.253 0.114 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371699
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.2E-12 Ry
|
|
|
|
iteration # 33 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 4.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371702
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.8E-11 Ry
|
|
|
|
iteration # 34 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371702
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 2.3E-11 Ry
|
|
|
|
iteration # 35 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371697
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 4.6E-12 Ry
|
|
|
|
iteration # 36 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371697
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.7E-12 Ry
|
|
|
|
iteration # 37 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371697
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.6E-12 Ry
|
|
|
|
iteration # 38 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 6.1E-13 Ry
|
|
|
|
iteration # 39 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.7E-13 Ry
|
|
|
|
iteration # 40 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 7.5E-13 Ry
|
|
|
|
iteration # 41 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.1E-13 Ry
|
|
|
|
iteration # 42 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 9.7E-14 Ry
|
|
|
|
iteration # 43 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 5.2E-13 Ry
|
|
|
|
iteration # 44 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 2.8E-13 Ry
|
|
|
|
iteration # 45 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371699
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 6.9E-13 Ry
|
|
|
|
iteration # 46 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.6E-13 Ry
|
|
|
|
iteration # 47 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.2E-13 Ry
|
|
|
|
iteration # 48 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371697
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.2E-12 Ry
|
|
|
|
iteration # 49 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.4E-12 Ry
|
|
|
|
iteration # 50 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.252 0.600 0.033 0.000
|
|
0.252 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 7.2E-14 Ry
|
|
|
|
iteration # 51 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 4.3E-14 Ry
|
|
|
|
iteration # 52 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 1.3E-14 Ry
|
|
|
|
iteration # 53 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.197 0.019 0.349 0.000
|
|
0.197 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 2.6E-14 Ry
|
|
|
|
iteration # 54 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.434 0.198 0.019 0.349 0.000
|
|
0.198 0.434 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 3.2E-15 Ry
|
|
|
|
iteration # 55 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) = 7.83000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37170
|
|
eigenvalues:
|
|
0.352 0.352 0.994 0.994 0.994
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.435 0.198 0.019 0.349 0.000
|
|
0.198 0.435 0.349 0.019 0.000
|
|
0.115 0.253 0.600 0.033 0.000
|
|
0.253 0.115 0.033 0.600 0.000
|
|
occupations:
|
|
0.994 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.310
|
|
0.000 0.000 0.588 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.758 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.371698
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.2722
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
|
|
|
-84.3792 -47.8084 -47.8084 -47.6807 -33.3562 -9.2842 -7.4740 2.4743
|
|
4.6297 4.6297 6.8794 6.8794 7.7674 8.6229 8.7546 8.7546
|
|
|
|
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
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
|
|
|
|
-84.3712 -47.8857 -47.8267 -47.6686 -33.3158 -7.5360 -7.4723 2.2538
|
|
4.3157 5.0646 5.2742 7.0662 7.0820 7.2077 7.4146 7.7035
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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|
|
|
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
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|
|
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-84.3710 -47.8853 -47.8269 -47.6673 -33.3177 -7.5957 -7.4015 2.2051
|
|
4.3175 4.8427 5.3629 7.1466 7.1560 7.3352 7.3458 7.7114
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|
|
|
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
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
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|
|
|
-84.3784 -47.8087 -47.8087 -47.6793 -33.3545 -9.1555 -7.6903 3.0875
|
|
4.6209 4.6209 6.9293 6.9293 7.0642 8.3444 8.6798 8.6798
|
|
|
|
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
|
|
|
|
highest occupied level (ev): 8.7546
|
|
|
|
! total energy = -373.07477201 Ry
|
|
Harris-Foulkes estimate = -373.07477201 Ry
|
|
estimated scf accuracy < 6.3E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -253.03110181 Ry
|
|
hartree contribution = 142.14016601 Ry
|
|
xc contribution = -51.39414872 Ry
|
|
ewald contribution = -211.06189316 Ry
|
|
Hubbard energy = 0.27220567 Ry
|
|
|
|
convergence has been achieved in 55 iterations
|
|
|
|
Writing output data file LiCoO2.save/
|
|
|
|
init_run : 0.34s CPU 0.36s WALL ( 1 calls)
|
|
electrons : 6.27s CPU 6.28s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.22s CPU 0.24s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.87s CPU 2.88s WALL ( 55 calls)
|
|
sum_band : 1.73s CPU 1.73s WALL ( 55 calls)
|
|
v_of_rho : 0.73s CPU 0.73s WALL ( 56 calls)
|
|
v_h : 0.03s CPU 0.04s WALL ( 56 calls)
|
|
v_xc : 0.70s CPU 0.70s WALL ( 56 calls)
|
|
newd : 0.82s CPU 0.81s WALL ( 56 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 55 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 448 calls)
|
|
cegterg : 2.76s CPU 2.77s WALL ( 220 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 220 calls)
|
|
addusdens : 1.07s CPU 1.07s WALL ( 55 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.42s CPU 2.43s WALL ( 692 calls)
|
|
s_psi : 0.02s CPU 0.02s WALL ( 696 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 468 calls)
|
|
cdiaghg : 0.25s CPU 0.25s WALL ( 688 calls)
|
|
cegterg:over : 0.04s CPU 0.03s WALL ( 468 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 468 calls)
|
|
cegterg:last : 0.01s CPU 0.01s WALL ( 222 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 2.41s CPU 2.41s WALL ( 692 calls)
|
|
h_psi:calbec : 0.03s CPU 0.03s WALL ( 692 calls)
|
|
vloc_psi : 2.35s CPU 2.36s WALL ( 692 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 692 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 692 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.05s WALL ( 1828 calls)
|
|
fft : 0.32s CPU 0.33s WALL ( 726 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 111 calls)
|
|
fftw : 2.69s CPU 2.61s WALL ( 20014 calls)
|
|
interpolate : 0.04s CPU 0.04s WALL ( 56 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.35s CPU 0.41s WALL ( 20851 calls)
|
|
fft_scatt_yz : 0.57s CPU 0.56s WALL ( 20851 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 55 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 692 calls)
|
|
|
|
PWSCF : 7.42s CPU 7.46s WALL
|
|
|
|
|
|
This run was terminated on: 17:51:23 6Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|