mirror of https://gitlab.com/QEF/q-e.git
1394 lines
46 KiB
Plaintext
1394 lines
46 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 22Nov2019 at 14:33:27
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 755 381 121 10281 3671 677
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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 = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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celldm(1)= 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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../../pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: df65536841c871d28055fcb0059894d0
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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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../../pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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../../pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
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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: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 3671 G-vectors FFT dimensions: ( 30, 30, 30)
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Dynamical RAM for wfc: 0.11 MB
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Dynamical RAM for wfc (w. buffer): 0.56 MB
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Dynamical RAM for U proj.: 0.03 MB
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Dynamical RAM for U proj. (w. buff.): 0.17 MB
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Dynamical RAM for str. fact: 0.47 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.29 MB
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Dynamical RAM for qrad: 5.08 MB
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Dynamical RAM for rho,v,vnew: 2.56 MB
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Dynamical RAM for rhoin: 0.85 MB
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Dynamical RAM for rho*nmix: 2.51 MB
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Dynamical RAM for G-vectors: 0.62 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: 0.45 MB
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Dynamical RAM for hpsi: 0.45 MB
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Dynamical RAM for spsi: 0.45 MB
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Dynamical RAM for wfcinit/wfcrot: 0.29 MB
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Dynamical RAM for addusdens: 29.49 MB
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Estimated static dynamical RAM per process > 17.21 MB
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Estimated max dynamical RAM per process > 46.71 MB
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Check: negative core charge= -0.001405
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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 1.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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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)] = 6.11624
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eigenvalues:
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0.150 0.150 0.900 0.929 0.929
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.562 0.121 0.000 0.023 0.294
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0.121 0.562 0.000 0.294 0.023
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0.056 0.261 0.000 0.634 0.049
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0.261 0.056 0.000 0.049 0.634
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occupations:
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0.900 -0.000 -0.000 0.000 0.000
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-0.000 0.397 -0.000 0.000 -0.362
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-0.000 -0.000 0.397 -0.362 0.000
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0.000 0.000 -0.362 0.682 -0.000
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0.000 -0.362 0.000 -0.000 0.682
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N of occupied +U levels = 6.116236
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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 1.9 secs
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total energy = -364.76498347 Ry
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Harris-Foulkes estimate = -367.26022199 Ry
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estimated scf accuracy < 3.04388144 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.51E-03, avg # of iterations = 3.0
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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)] = 9.90520
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eigenvalues:
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0.987 0.987 0.993 0.993 0.993
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.704 0.053 0.000 0.019 0.224
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0.053 0.704 0.000 0.224 0.019
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0.017 0.226 0.000 0.697 0.060
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0.226 0.017 0.000 0.060 0.697
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occupations:
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0.993 0.000 0.000 0.000 0.000
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0.000 0.988 0.000 -0.000 -0.003
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0.000 0.000 0.988 -0.003 -0.000
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0.000 -0.000 -0.003 0.992 -0.000
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0.000 -0.003 -0.000 -0.000 0.992
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N of occupied +U levels = 9.905205
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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 2.2 secs
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total energy = -364.51209293 Ry
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Harris-Foulkes estimate = -371.35618212 Ry
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estimated scf accuracy < 20.94001501 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.51E-03, avg # of iterations = 3.5
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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)] = 7.65373
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eigenvalues:
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0.470 0.470 0.960 0.964 0.964
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.571 0.121 0.000 0.023 0.285
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0.121 0.571 0.000 0.285 0.023
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0.054 0.254 0.000 0.641 0.051
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0.254 0.054 0.000 0.051 0.641
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occupations:
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0.960 0.000 0.000 0.000 0.000
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0.000 0.622 0.000 -0.000 -0.228
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0.000 0.000 0.622 -0.228 0.000
|
|
0.000 -0.000 -0.228 0.812 -0.000
|
|
0.000 -0.228 0.000 -0.000 0.812
|
|
N of occupied +U levels = 7.653725
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -366.52537468 Ry
|
|
Harris-Foulkes estimate = -366.55922679 Ry
|
|
estimated scf accuracy < 0.09960746 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.11E-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)] = 7.34331
|
|
eigenvalues:
|
|
0.399 0.399 0.955 0.959 0.959
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.601 0.104 0.000 0.023 0.272
|
|
0.104 0.601 0.000 0.272 0.023
|
|
0.043 0.252 0.000 0.651 0.054
|
|
0.252 0.043 0.000 0.054 0.651
|
|
occupations:
|
|
0.955 0.000 0.000 0.000 0.000
|
|
0.000 0.564 0.000 -0.000 -0.255
|
|
0.000 0.000 0.564 -0.255 0.000
|
|
0.000 -0.000 -0.255 0.794 -0.000
|
|
0.000 -0.255 0.000 -0.000 0.794
|
|
N of occupied +U levels = 7.343309
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -366.54788303 Ry
|
|
Harris-Foulkes estimate = -366.55169039 Ry
|
|
estimated scf accuracy < 0.01855636 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.80E-05, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.39739
|
|
eigenvalues:
|
|
0.412 0.412 0.956 0.959 0.959
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.585 0.113 0.000 0.023 0.279
|
|
0.113 0.585 0.000 0.279 0.023
|
|
0.049 0.253 0.000 0.645 0.053
|
|
0.253 0.049 0.000 0.053 0.645
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.578 0.000 -0.000 -0.251
|
|
0.000 0.000 0.578 -0.251 0.000
|
|
0.000 -0.000 -0.251 0.794 -0.000
|
|
0.000 -0.251 0.000 -0.000 0.794
|
|
N of occupied +U levels = 7.397388
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -366.54893502 Ry
|
|
Harris-Foulkes estimate = -366.54963536 Ry
|
|
estimated scf accuracy < 0.00259498 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.11E-06, avg # of iterations = 3.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.27402
|
|
eigenvalues:
|
|
0.385 0.385 0.955 0.955 0.957
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.527 0.146 0.022 0.304 0.000
|
|
0.146 0.527 0.304 0.022 0.000
|
|
0.071 0.255 0.628 0.046 0.000
|
|
0.255 0.071 0.046 0.628 0.000
|
|
occupations:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.571 0.000 -0.000 -0.267
|
|
0.000 0.000 0.571 -0.267 0.000
|
|
0.000 -0.000 -0.267 0.769 -0.000
|
|
0.000 -0.267 0.000 -0.000 0.769
|
|
N of occupied +U levels = 7.274021
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -366.63231197 Ry
|
|
Harris-Foulkes estimate = -366.63319303 Ry
|
|
estimated scf accuracy < 0.02153728 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.11E-06, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.28366
|
|
eigenvalues:
|
|
0.387 0.387 0.955 0.955 0.957
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.529 0.146 0.022 0.303 0.000
|
|
0.146 0.529 0.303 0.022 0.000
|
|
0.070 0.255 0.628 0.046 0.000
|
|
0.255 0.070 0.046 0.628 0.000
|
|
occupations:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.572 0.000 -0.000 -0.266
|
|
0.000 0.000 0.572 -0.266 0.000
|
|
0.000 -0.000 -0.266 0.770 -0.000
|
|
0.000 -0.266 0.000 -0.000 0.770
|
|
N of occupied +U levels = 7.283656
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -366.62822416 Ry
|
|
Harris-Foulkes estimate = -366.63234668 Ry
|
|
estimated scf accuracy < 0.01749290 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.11E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.37234
|
|
eigenvalues:
|
|
0.408 0.408 0.956 0.957 0.957
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.541 0.139 0.000 0.022 0.297
|
|
0.139 0.541 0.000 0.297 0.022
|
|
0.065 0.254 0.000 0.633 0.047
|
|
0.254 0.065 0.000 0.047 0.633
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.584 0.000 -0.000 -0.256
|
|
0.000 0.000 0.584 -0.256 0.000
|
|
0.000 -0.000 -0.256 0.781 -0.000
|
|
0.000 -0.256 0.000 -0.000 0.781
|
|
N of occupied +U levels = 7.372345
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -366.62985025 Ry
|
|
Harris-Foulkes estimate = -366.62986766 Ry
|
|
estimated scf accuracy < 0.00040987 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.22148
|
|
eigenvalues:
|
|
0.375 0.375 0.953 0.953 0.957
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.503 0.157 0.022 0.317 0.000
|
|
0.157 0.503 0.317 0.022 0.000
|
|
0.081 0.259 0.617 0.044 0.000
|
|
0.259 0.081 0.044 0.617 0.000
|
|
occupations:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.571 0.000 -0.000 -0.274
|
|
0.000 0.000 0.571 -0.274 0.000
|
|
0.000 -0.000 -0.274 0.756 -0.000
|
|
0.000 -0.274 0.000 -0.000 0.756
|
|
N of occupied +U levels = 7.221481
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -366.71519969 Ry
|
|
Harris-Foulkes estimate = -366.70785027 Ry
|
|
estimated scf accuracy < 0.02430133 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.10451
|
|
eigenvalues:
|
|
0.348 0.348 0.950 0.950 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.492 0.163 0.023 0.323 0.000
|
|
0.163 0.492 0.323 0.023 0.000
|
|
0.086 0.259 0.612 0.043 0.000
|
|
0.259 0.086 0.043 0.612 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.556 0.000 -0.000 -0.286
|
|
0.000 0.000 0.556 -0.286 0.000
|
|
0.000 -0.000 -0.286 0.742 -0.000
|
|
0.000 -0.286 0.000 -0.000 0.742
|
|
N of occupied +U levels = 7.104513
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -366.71374029 Ry
|
|
Harris-Foulkes estimate = -366.71792351 Ry
|
|
estimated scf accuracy < 0.09319181 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.13818
|
|
eigenvalues:
|
|
0.355 0.355 0.951 0.951 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.496 0.160 0.023 0.321 0.000
|
|
0.160 0.496 0.321 0.023 0.000
|
|
0.084 0.259 0.614 0.043 0.000
|
|
0.259 0.084 0.043 0.614 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.560 0.000 -0.000 -0.283
|
|
0.000 0.000 0.560 -0.283 0.000
|
|
0.000 -0.000 -0.283 0.747 -0.000
|
|
0.000 -0.283 0.000 -0.000 0.747
|
|
N of occupied +U levels = 7.138176
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -366.70872504 Ry
|
|
Harris-Foulkes estimate = -366.71397127 Ry
|
|
estimated scf accuracy < 0.06864758 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.19318
|
|
eigenvalues:
|
|
0.368 0.368 0.952 0.952 0.957
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.501 0.158 0.023 0.318 0.000
|
|
0.158 0.501 0.318 0.023 0.000
|
|
0.082 0.259 0.616 0.044 0.000
|
|
0.259 0.082 0.044 0.616 0.000
|
|
occupations:
|
|
0.957 0.000 0.000 0.000 0.000
|
|
0.000 0.567 0.000 -0.000 -0.277
|
|
0.000 0.000 0.567 -0.277 0.000
|
|
0.000 -0.000 -0.277 0.753 -0.000
|
|
0.000 -0.277 0.000 -0.000 0.753
|
|
N of occupied +U levels = 7.193182
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -366.69781004 Ry
|
|
Harris-Foulkes estimate = -366.70931860 Ry
|
|
estimated scf accuracy < 0.03685416 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.38834
|
|
eigenvalues:
|
|
0.413 0.413 0.956 0.956 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.075 0.257 0.623 0.045 0.000
|
|
0.257 0.075 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.593 0.000 -0.000 -0.256
|
|
0.000 0.000 0.593 -0.256 0.000
|
|
0.000 -0.000 -0.256 0.776 -0.000
|
|
0.000 -0.256 0.000 -0.000 0.776
|
|
N of occupied +U levels = 7.388341
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -366.70438222 Ry
|
|
Harris-Foulkes estimate = -366.70465973 Ry
|
|
estimated scf accuracy < 0.00274212 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.36863
|
|
eigenvalues:
|
|
0.408 0.408 0.956 0.956 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.516 0.151 0.022 0.311 0.000
|
|
0.151 0.516 0.311 0.022 0.000
|
|
0.075 0.258 0.622 0.045 0.000
|
|
0.258 0.075 0.045 0.622 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.591 0.000 -0.000 -0.258
|
|
0.000 0.000 0.591 -0.258 0.000
|
|
0.000 -0.000 -0.258 0.773 -0.000
|
|
0.000 -0.258 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.368630
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -366.70442695 Ry
|
|
Harris-Foulkes estimate = -366.70444984 Ry
|
|
estimated scf accuracy < 0.00079330 Ry
|
|
|
|
iteration # 15 ecut= 25.00 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.36721
|
|
eigenvalues:
|
|
0.408 0.408 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.516 0.151 0.022 0.311 0.000
|
|
0.151 0.516 0.311 0.022 0.000
|
|
0.075 0.258 0.622 0.045 0.000
|
|
0.258 0.075 0.045 0.622 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.590 0.000 -0.000 -0.258
|
|
0.000 0.000 0.590 -0.258 0.000
|
|
0.000 -0.000 -0.258 0.773 -0.000
|
|
0.000 -0.258 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.367208
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -366.70446213 Ry
|
|
Harris-Foulkes estimate = -366.70442783 Ry
|
|
estimated scf accuracy < 0.00068187 Ry
|
|
|
|
iteration # 16 ecut= 25.00 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) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.36834
|
|
eigenvalues:
|
|
0.408 0.408 0.956 0.956 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.517 0.150 0.022 0.310 0.000
|
|
0.150 0.517 0.310 0.022 0.000
|
|
0.075 0.258 0.622 0.045 0.000
|
|
0.258 0.075 0.045 0.622 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.590 0.000 -0.000 -0.258
|
|
0.000 0.000 0.590 -0.258 0.000
|
|
0.000 -0.000 -0.258 0.773 -0.000
|
|
0.000 -0.258 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.368338
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -366.70431611 Ry
|
|
Harris-Foulkes estimate = -366.70446390 Ry
|
|
estimated scf accuracy < 0.00081584 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.35340
|
|
eigenvalues:
|
|
0.405 0.405 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.519 0.149 0.022 0.309 0.000
|
|
0.149 0.519 0.309 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.588 0.000 -0.000 -0.259
|
|
0.000 0.000 0.588 -0.259 0.000
|
|
0.000 -0.000 -0.259 0.773 -0.000
|
|
0.000 -0.259 0.000 -0.000 0.773
|
|
N of occupied +U levels = 7.353400
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -366.70434453 Ry
|
|
Harris-Foulkes estimate = -366.70435700 Ry
|
|
estimated scf accuracy < 0.00009173 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.87E-07, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34883
|
|
eigenvalues:
|
|
0.404 0.404 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.075 0.257 0.623 0.045 0.000
|
|
0.257 0.075 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.348827
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -366.70434767 Ry
|
|
Harris-Foulkes estimate = -366.70434842 Ry
|
|
estimated scf accuracy < 0.00001573 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.91E-08, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34861
|
|
eigenvalues:
|
|
0.404 0.404 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.348612
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -366.70434566 Ry
|
|
Harris-Foulkes estimate = -366.70434791 Ry
|
|
estimated scf accuracy < 0.00001184 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.70E-08, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34582
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.075 0.258 0.623 0.045 0.000
|
|
0.258 0.075 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345818
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434706 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-10, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34542
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.149 0.022 0.310 0.000
|
|
0.149 0.518 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345416
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -366.70434712 Ry
|
|
Harris-Foulkes estimate = -366.70434714 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-10, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34543
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.149 0.022 0.310 0.000
|
|
0.149 0.518 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345428
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434712 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-10, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34558
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345584
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434711 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-10, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34573
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.519 0.149 0.022 0.310 0.000
|
|
0.149 0.519 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345726
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434710 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-13, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34575
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.074 0.258 0.623 0.045 0.000
|
|
0.258 0.074 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345753
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434710 Ry
|
|
estimated scf accuracy < 5.5E-10 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-13, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 7.34574
|
|
eigenvalues:
|
|
0.403 0.403 0.955 0.955 0.956
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.518 0.150 0.022 0.310 0.000
|
|
0.150 0.518 0.310 0.022 0.000
|
|
0.075 0.258 0.623 0.045 0.000
|
|
0.258 0.075 0.045 0.623 0.000
|
|
occupations:
|
|
0.956 0.000 0.000 0.000 0.000
|
|
0.000 0.587 0.000 -0.000 -0.260
|
|
0.000 0.000 0.587 -0.260 0.000
|
|
0.000 -0.000 -0.260 0.772 -0.000
|
|
0.000 -0.260 0.000 -0.000 0.772
|
|
N of occupied +U levels = 7.345736
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 477 PWs) bands (ev):
|
|
|
|
-89.5441 -46.0321 -44.7987 -44.7987 -33.6617 -9.4201 -7.7096 4.0464
|
|
6.1647 6.1647 8.8391 9.1600 9.1600 10.0732 10.0732 10.7880
|
|
|
|
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 ( 460 PWs) bands (ev):
|
|
|
|
-89.5307 -44.9726 -44.2743 -44.1993 -33.6144 -7.8898 -7.6880 3.7664
|
|
5.4915 5.9381 6.2247 7.6570 7.7011 10.4389 11.1225 11.3908
|
|
|
|
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 ( 450 PWs) bands (ev):
|
|
|
|
-89.5217 -44.5124 -43.9202 -43.3583 -33.6066 -7.7984 -7.7507 3.7791
|
|
4.7364 6.7438 7.2344 7.4978 7.7719 10.2012 11.0772 11.3845
|
|
|
|
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 ( 464 PWs) bands (ev):
|
|
|
|
-89.5290 -44.8983 -44.8983 -43.6545 -33.6459 -9.2973 -7.8664 5.1166
|
|
6.0371 6.0371 7.6462 9.1180 9.1180 10.3407 10.3407 11.3797
|
|
|
|
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): 11.3908
|
|
|
|
! total energy = -366.70434710 Ry
|
|
Harris-Foulkes estimate = -366.70434710 Ry
|
|
estimated scf accuracy < 4.7E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -241.73630816 Ry
|
|
hartree contribution = 136.59679820 Ry
|
|
xc contribution = -50.50294395 Ry
|
|
ewald contribution = -211.06189320 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 26 iterations
|
|
|
|
Writing output data file ./LiCoO2.save/
|
|
|
|
init_run : 0.83s CPU 0.86s WALL ( 1 calls)
|
|
electrons : 6.89s CPU 6.93s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 4 calls)
|
|
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
hinit0 : 0.66s CPU 0.67s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.73s CPU 3.75s WALL ( 26 calls)
|
|
sum_band : 1.32s CPU 1.33s WALL ( 26 calls)
|
|
v_of_rho : 1.12s CPU 1.13s WALL ( 27 calls)
|
|
v_h : 0.04s CPU 0.04s WALL ( 27 calls)
|
|
v_xc : 1.08s CPU 1.09s WALL ( 27 calls)
|
|
newd : 0.63s CPU 0.64s WALL ( 27 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 26 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 216 calls)
|
|
cegterg : 3.67s CPU 3.69s WALL ( 104 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 104 calls)
|
|
addusdens : 0.60s CPU 0.61s WALL ( 26 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.25s CPU 3.27s WALL ( 390 calls)
|
|
s_psi : 0.08s CPU 0.09s WALL ( 394 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 282 calls)
|
|
cdiaghg : 0.14s CPU 0.14s WALL ( 386 calls)
|
|
cegterg:over : 0.12s CPU 0.12s WALL ( 282 calls)
|
|
cegterg:upda : 0.05s CPU 0.05s WALL ( 282 calls)
|
|
cegterg:last : 0.03s CPU 0.03s WALL ( 104 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.12s CPU 0.12s WALL ( 390 calls)
|
|
vloc_psi : 3.03s CPU 3.04s WALL ( 390 calls)
|
|
add_vuspsi : 0.08s CPU 0.08s WALL ( 390 calls)
|
|
vhpsi : 0.02s CPU 0.02s WALL ( 390 calls)
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General routines
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calbec : 0.18s CPU 0.18s WALL ( 992 calls)
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fft : 0.44s CPU 0.44s WALL ( 349 calls)
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ffts : 0.04s CPU 0.04s WALL ( 53 calls)
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fftw : 3.41s CPU 3.43s WALL ( 10360 calls)
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interpolate : 0.06s CPU 0.06s WALL ( 27 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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Hubbard U routines
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new_ns : 0.01s CPU 0.01s WALL ( 26 calls)
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vhpsi : 0.02s CPU 0.02s WALL ( 390 calls)
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PWSCF : 8.50s CPU 8.57s WALL
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This run was terminated on: 14:33:35 22Nov2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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