mirror of https://gitlab.com/QEF/q-e.git
1945 lines
63 KiB
Plaintext
1945 lines
63 KiB
Plaintext
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Program PWSCF v.6.3 starts on 6Sep2018 at 13:32:40
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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 0.0000 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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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 0.0000
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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) = 0.00000001
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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) = 0.00000001
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 7.00999
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eigenvalues:
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0.291 0.291 0.973 0.973 0.978
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.465 0.177 0.021 0.337 0.000
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0.177 0.465 0.337 0.021 0.000
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0.099 0.259 0.604 0.038 0.000
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0.259 0.099 0.038 0.604 0.000
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occupations:
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0.978 0.000 -0.000 0.000 0.000
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0.000 0.535 0.000 -0.000 -0.327
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-0.000 0.000 0.535 -0.327 0.000
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0.000 -0.000 -0.327 0.729 -0.000
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0.000 -0.327 0.000 -0.000 0.729
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N of occupied +U levels = 7.009989
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.0000
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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 = -373.00287432 Ry
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Harris-Foulkes estimate = -373.45360187 Ry
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estimated scf accuracy < 0.62503734 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 = 1.95E-03, avg # of iterations = 5.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 0.00000001
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 9.38679
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eigenvalues:
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0.864 0.864 0.987 0.989 0.989
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.333 0.249 0.000 0.015 0.403
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0.249 0.333 0.000 0.403 0.015
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0.179 0.240 0.000 0.560 0.021
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0.240 0.179 0.000 0.021 0.560
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occupations:
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0.987 0.000 0.000 0.000 0.000
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0.000 0.916 0.000 -0.000 -0.062
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0.000 0.000 0.916 -0.062 0.000
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0.000 -0.000 -0.062 0.937 -0.000
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0.000 -0.062 0.000 -0.000 0.937
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N of occupied +U levels = 9.386786
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.0000
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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 = -372.46892681 Ry
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Harris-Foulkes estimate = -374.28453780 Ry
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estimated scf accuracy < 6.92236107 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 = 1.95E-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) = 0.00000001
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 7.25152
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eigenvalues:
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0.368 0.368 0.962 0.962 0.966
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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|
0.495 0.162 0.022 0.322 0.000
|
|
0.162 0.495 0.322 0.022 0.000
|
|
0.085 0.259 0.615 0.041 0.000
|
|
0.259 0.085 0.041 0.615 0.000
|
|
occupations:
|
|
0.966 0.000 0.000 0.000 0.000
|
|
0.000 0.572 0.000 -0.000 -0.282
|
|
0.000 0.000 0.572 -0.282 0.000
|
|
0.000 -0.000 -0.282 0.758 -0.000
|
|
0.000 -0.282 0.000 -0.000 0.758
|
|
N of occupied +U levels = 7.251523
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -373.34767248 Ry
|
|
Harris-Foulkes estimate = -373.39605605 Ry
|
|
estimated scf accuracy < 0.15046617 Ry
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.70E-04, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.33881
|
|
eigenvalues:
|
|
0.383 0.383 0.966 0.966 0.971
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.485 0.168 0.021 0.326 0.000
|
|
0.168 0.485 0.326 0.021 0.000
|
|
0.089 0.258 0.613 0.040 0.000
|
|
0.258 0.089 0.040 0.613 0.000
|
|
occupations:
|
|
0.971 0.000 0.000 0.000 0.000
|
|
0.000 0.585 0.000 -0.000 -0.278
|
|
0.000 0.000 0.585 -0.278 0.000
|
|
0.000 -0.000 -0.278 0.764 -0.000
|
|
0.000 -0.278 0.000 -0.000 0.764
|
|
N of occupied +U levels = 7.338814
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -373.35885642 Ry
|
|
Harris-Foulkes estimate = -373.36559807 Ry
|
|
estimated scf accuracy < 0.02469655 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.72E-05, avg # of iterations = 4.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.58487
|
|
eigenvalues:
|
|
0.443 0.443 0.968 0.968 0.971
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.459 0.183 0.021 0.338 0.000
|
|
0.183 0.459 0.338 0.021 0.000
|
|
0.102 0.257 0.604 0.038 0.000
|
|
0.257 0.102 0.038 0.604 0.000
|
|
occupations:
|
|
0.971 0.000 0.000 0.000 0.000
|
|
0.000 0.631 0.000 -0.000 -0.251
|
|
0.000 0.000 0.631 -0.251 0.000
|
|
0.000 -0.000 -0.251 0.780 -0.000
|
|
0.000 -0.251 0.000 -0.000 0.780
|
|
N of occupied +U levels = 7.584872
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -373.36864453 Ry
|
|
Harris-Foulkes estimate = -373.37071424 Ry
|
|
estimated scf accuracy < 0.01364332 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.26E-05, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.57623
|
|
eigenvalues:
|
|
0.442 0.442 0.967 0.967 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.460 0.182 0.021 0.337 0.000
|
|
0.182 0.460 0.337 0.021 0.000
|
|
0.102 0.257 0.604 0.038 0.000
|
|
0.257 0.102 0.038 0.604 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.630 0.000 -0.000 -0.252
|
|
0.000 0.000 0.630 -0.252 0.000
|
|
0.000 -0.000 -0.252 0.779 -0.000
|
|
0.000 -0.252 0.000 -0.000 0.779
|
|
N of occupied +U levels = 7.576230
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -373.36745609 Ry
|
|
Harris-Foulkes estimate = -373.36891528 Ry
|
|
estimated scf accuracy < 0.00804248 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-05, avg # of iterations = 3.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.48030
|
|
eigenvalues:
|
|
0.419 0.419 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.473 0.174 0.021 0.331 0.000
|
|
0.174 0.473 0.331 0.021 0.000
|
|
0.095 0.258 0.608 0.039 0.000
|
|
0.258 0.095 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.612 0.000 -0.000 -0.262
|
|
0.000 0.000 0.612 -0.262 0.000
|
|
0.000 -0.000 -0.262 0.773 -0.000
|
|
0.000 -0.262 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.480296
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -373.36897857 Ry
|
|
Harris-Foulkes estimate = -373.36900163 Ry
|
|
estimated scf accuracy < 0.00022452 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-07, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.48011
|
|
eigenvalues:
|
|
0.419 0.419 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.473 0.175 0.021 0.331 0.000
|
|
0.175 0.473 0.331 0.021 0.000
|
|
0.095 0.257 0.608 0.039 0.000
|
|
0.257 0.095 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.612 0.000 -0.000 -0.262
|
|
0.000 0.000 0.612 -0.262 0.000
|
|
0.000 -0.000 -0.262 0.773 -0.000
|
|
0.000 -0.262 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.480112
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -373.36891839 Ry
|
|
Harris-Foulkes estimate = -373.36908777 Ry
|
|
estimated scf accuracy < 0.00026324 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-07, avg # of iterations = 4.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.52206
|
|
eigenvalues:
|
|
0.429 0.429 0.967 0.967 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.465 0.179 0.021 0.335 0.000
|
|
0.179 0.465 0.335 0.021 0.000
|
|
0.099 0.257 0.606 0.038 0.000
|
|
0.257 0.099 0.038 0.606 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.620 0.000 -0.000 -0.258
|
|
0.000 0.000 0.620 -0.258 0.000
|
|
0.000 -0.000 -0.258 0.775 -0.000
|
|
0.000 -0.258 0.000 -0.000 0.775
|
|
N of occupied +U levels = 7.522056
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -373.36885600 Ry
|
|
Harris-Foulkes estimate = -373.36923955 Ry
|
|
estimated scf accuracy < 0.00139175 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-07, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.48874
|
|
eigenvalues:
|
|
0.421 0.421 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.261
|
|
0.000 0.000 0.614 -0.261 0.000
|
|
0.000 -0.000 -0.261 0.774 -0.000
|
|
0.000 -0.261 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.488745
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -373.36905252 Ry
|
|
Harris-Foulkes estimate = -373.36905648 Ry
|
|
estimated scf accuracy < 0.00002282 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.13E-08, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.48914
|
|
eigenvalues:
|
|
0.421 0.421 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.175 0.021 0.332 0.000
|
|
0.175 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.261
|
|
0.000 0.000 0.614 -0.261 0.000
|
|
0.000 -0.000 -0.261 0.774 -0.000
|
|
0.000 -0.261 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.489137
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -373.36905084 Ry
|
|
Harris-Foulkes estimate = -373.36905327 Ry
|
|
estimated scf accuracy < 0.00001198 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-08, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49350
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.493498
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -373.36905378 Ry
|
|
Harris-Foulkes estimate = -373.36905403 Ry
|
|
estimated scf accuracy < 0.00000141 Ry
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.42E-09, avg # of iterations = 1.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49336
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.493362
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -373.36905373 Ry
|
|
Harris-Foulkes estimate = -373.36905385 Ry
|
|
estimated scf accuracy < 0.00000068 Ry
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.13E-09, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49243
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492433
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -373.36905387 Ry
|
|
Harris-Foulkes estimate = -373.36905387 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 15 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.25E-11, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49246
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492462
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -373.36905387 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 9.7E-09 Ry
|
|
|
|
iteration # 16 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-11, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49269
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.607 0.039 0.000
|
|
0.257 0.096 0.039 0.607 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492690
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 17 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-11, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49268
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492681
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -373.36905387 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 18 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-11, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49256
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492561
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
iteration # 19 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-13, avg # of iterations = 4.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49254
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492544
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 3.5E-11 Ry
|
|
|
|
iteration # 20 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-13, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49254
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492544
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.7E-11 Ry
|
|
|
|
iteration # 21 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49254
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492540
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 22 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
|
|
atom 1 Tr[ns(na)] = 7.49254
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492540
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 8.1E-11 Ry
|
|
|
|
iteration # 23 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 5.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49256
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492558
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
iteration # 24 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492551
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 7.2E-12 Ry
|
|
|
|
iteration # 25 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492550
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 4.7E-12 Ry
|
|
|
|
iteration # 26 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492550
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.4E-12 Ry
|
|
|
|
iteration # 27 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492549
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 7.0E-14 Ry
|
|
|
|
iteration # 28 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492549
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.4E-13 Ry
|
|
|
|
iteration # 29 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 4.0E-13 Ry
|
|
|
|
iteration # 30 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 4.3E-13 Ry
|
|
|
|
iteration # 31 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 3.5E-13 Ry
|
|
|
|
iteration # 32 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.3E-13 Ry
|
|
|
|
iteration # 33 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.7E-13 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 8.1E-14 Ry
|
|
|
|
iteration # 35 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
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.0E-13 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.1E-13 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 4.2E-14 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.3E-15 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.1E-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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.176 0.021 0.332 0.000
|
|
0.176 0.470 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 2.5E-14 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.471 0.176 0.021 0.332 0.000
|
|
0.176 0.471 0.332 0.021 0.000
|
|
0.096 0.257 0.608 0.039 0.000
|
|
0.257 0.096 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 1.5E-14 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.49255
|
|
eigenvalues:
|
|
0.422 0.422 0.966 0.966 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.470 0.177 0.021 0.332 0.000
|
|
0.177 0.470 0.332 0.021 0.000
|
|
0.097 0.257 0.608 0.039 0.000
|
|
0.257 0.097 0.039 0.608 0.000
|
|
occupations:
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.614 0.000 -0.000 -0.260
|
|
0.000 0.000 0.614 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.774 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.774
|
|
N of occupied +U levels = 7.492548
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
|
|
|
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
|
|
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
|
|
|
|
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):
|
|
|
|
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
|
|
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
|
|
|
|
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 = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
|
|
|
|
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
|
|
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
|
|
|
|
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):
|
|
|
|
-83.7906 -47.1983 -47.1983 -47.1822 -33.4993 -9.2676 -7.8635 4.6981
|
|
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
|
|
|
|
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): 10.8485
|
|
|
|
! total energy = -373.36905388 Ry
|
|
Harris-Foulkes estimate = -373.36905388 Ry
|
|
estimated scf accuracy < 4.3E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -253.47928104 Ry
|
|
hartree contribution = 142.54673282 Ry
|
|
xc contribution = -51.37461249 Ry
|
|
ewald contribution = -211.06189316 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 42 iterations
|
|
|
|
Writing output data file LiCoO2.save/
|
|
|
|
init_run : 0.35s CPU 0.36s WALL ( 1 calls)
|
|
electrons : 4.66s CPU 4.69s 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 : 0.23s CPU 0.23s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.12s CPU 2.14s WALL ( 42 calls)
|
|
sum_band : 1.30s CPU 1.30s WALL ( 42 calls)
|
|
v_of_rho : 0.55s CPU 0.55s WALL ( 43 calls)
|
|
v_h : 0.02s CPU 0.03s WALL ( 43 calls)
|
|
v_xc : 0.52s CPU 0.52s WALL ( 43 calls)
|
|
newd : 0.61s CPU 0.61s WALL ( 43 calls)
|
|
mix_rho : 0.06s CPU 0.06s WALL ( 42 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 344 calls)
|
|
cegterg : 2.04s CPU 2.07s WALL ( 168 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 168 calls)
|
|
addusdens : 0.80s CPU 0.81s WALL ( 42 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.77s CPU 1.80s WALL ( 567 calls)
|
|
s_psi : 0.02s CPU 0.01s WALL ( 571 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 395 calls)
|
|
cdiaghg : 0.21s CPU 0.21s WALL ( 563 calls)
|
|
cegterg:over : 0.03s CPU 0.03s WALL ( 395 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 395 calls)
|
|
cegterg:last : 0.00s CPU 0.01s WALL ( 169 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.76s CPU 1.78s WALL ( 567 calls)
|
|
h_psi:calbec : 0.03s CPU 0.02s WALL ( 567 calls)
|
|
vloc_psi : 1.72s CPU 1.74s WALL ( 567 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 567 calls)
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 567 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.04s WALL ( 1474 calls)
|
|
fft : 0.24s CPU 0.25s WALL ( 557 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 85 calls)
|
|
fftw : 1.98s CPU 1.93s WALL ( 15538 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 43 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.26s CPU 0.31s WALL ( 16180 calls)
|
|
fft_scatt_yz : 0.37s CPU 0.39s WALL ( 16180 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 42 calls)
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 567 calls)
|
|
|
|
PWSCF : 5.85s CPU 5.88s WALL
|
|
|
|
|
|
This run was terminated on: 13:32:46 6Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|