mirror of https://gitlab.com/QEF/q-e.git
1910 lines
64 KiB
Plaintext
1910 lines
64 KiB
Plaintext
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Program PWSCF v.6.3 starts on 6Sep2018 at 15:57:28
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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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 72 36 11 1156 410 76
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Max 73 37 12 1158 412 77
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Sum 583 295 91 9257 3287 609
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bravais-lattice index = 2
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lattice parameter (alat) = 6.4800 a.u.
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unit-cell volume = 68.0244 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 9
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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)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: d3d36c0e5f066765d78aba9293461953
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1195 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69300 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.500
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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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Ni 2 0.0000 0.0000 0.0000 0.0000
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48 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( 0 1 -1 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 )
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( 0 -1 1 )
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( 0 0 1 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 )
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( 0 1 -1 )
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( -1 1 0 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 )
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( 1 0 0 )
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( 1 -1 0 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 )
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( 1 -1 0 )
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( 1 0 -1 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 )
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( -1 1 0 )
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( 0 1 0 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 )
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( 0 0 1 )
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( -1 0 1 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 )
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( 0 1 0 )
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( 0 1 -1 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 )
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( -1 0 1 )
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( 0 -1 1 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 )
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( 1 0 -1 )
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( 1 0 0 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(25) = ( -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 = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 )
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( -1 0 1 )
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( 0 0 1 )
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cart. s(26) = ( 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 = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 )
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( 1 0 -1 )
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( 1 -1 0 )
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cart. s(27) = ( 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 = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 0 1 -1 )
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( 0 1 0 )
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( -1 1 0 )
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cart. s(28) = ( -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 = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(38) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(39) = ( 0 0 -1 )
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( 1 0 -1 )
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( 0 1 -1 )
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cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
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cryst. s(40) = ( -1 1 0 )
|
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( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 )
|
|
( 0 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 )
|
|
( 0 -1 1 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 )
|
|
( 0 1 -1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
|
|
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
|
|
Dense grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Smooth grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.01 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.05 MB
|
|
|
|
Dynamical RAM for U proj.: 0.00 MB
|
|
|
|
Dynamical RAM for U proj. (w. buff.): 0.03 MB
|
|
|
|
Dynamical RAM for str. fact: 0.02 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.01 MB
|
|
|
|
Dynamical RAM for qrad: 1.66 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.27 MB
|
|
|
|
Dynamical RAM for rhoin: 0.09 MB
|
|
|
|
Dynamical RAM for rho*nmix: 0.56 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.07 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.06 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.03 MB
|
|
|
|
Dynamical RAM for hpsi: 0.03 MB
|
|
|
|
Dynamical RAM for spsi: 0.03 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.02 MB
|
|
|
|
Dynamical RAM for addusdens: 3.32 MB
|
|
|
|
Estimated static dynamical RAM per process > 2.96 MB
|
|
|
|
Estimated max dynamical RAM per process > 6.27 MB
|
|
|
|
Estimated total dynamical RAM > 50.18 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99977, renormalised to 10.00000
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
atomic mag. moment = 2.000000
|
|
N of occupied +U levels = 8.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 9 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87274 3.21214 8.08487
|
|
spin 1
|
|
eigenvalues:
|
|
0.967 0.967 0.967 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.049 0.951
|
|
0.150 0.317 0.533 0.000 0.000
|
|
0.287 0.258 0.456 0.000 0.000
|
|
0.000 0.000 0.000 0.951 0.049
|
|
0.563 0.426 0.011 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.967 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.967 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.967
|
|
spin 2
|
|
eigenvalues:
|
|
0.583 0.583 0.583 0.732 0.732
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.029 0.971
|
|
0.139 0.184 0.677 0.000 0.000
|
|
0.303 0.374 0.323 0.000 0.000
|
|
0.000 0.000 0.000 0.971 0.029
|
|
0.558 0.442 0.000 0.000 0.000
|
|
occupations:
|
|
0.732 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.583 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.583 0.000 0.000
|
|
0.000 0.000 0.000 0.732 -0.000
|
|
0.000 0.000 0.000 -0.000 0.583
|
|
atomic mag. moment = 1.660600
|
|
N of occupied +U levels = 8.084873
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -99.95756756 Ry
|
|
Harris-Foulkes estimate = -99.89447053 Ry
|
|
estimated scf accuracy < 0.24820166 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.00 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-03, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.92877 4.61510 9.54388
|
|
spin 1
|
|
eigenvalues:
|
|
0.981 0.981 0.981 0.993 0.993
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.077 0.923
|
|
0.138 0.163 0.699 0.000 0.000
|
|
0.313 0.386 0.301 0.000 0.000
|
|
0.000 0.000 0.000 0.923 0.077
|
|
0.549 0.451 0.000 0.000 0.000
|
|
occupations:
|
|
0.993 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.981 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.981 0.000 0.000
|
|
0.000 0.000 0.000 0.993 -0.000
|
|
0.000 0.000 0.000 -0.000 0.981
|
|
spin 2
|
|
eigenvalues:
|
|
0.867 0.867 0.867 1.007 1.007
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.109 0.891
|
|
0.137 0.145 0.718 0.000 0.000
|
|
0.329 0.389 0.282 0.000 0.000
|
|
0.000 0.000 0.000 0.891 0.109
|
|
0.534 0.465 0.000 0.000 0.000
|
|
occupations:
|
|
1.007 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.867 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.867 0.000 0.000
|
|
0.000 0.000 0.000 1.007 -0.000
|
|
0.000 0.000 0.000 -0.000 0.867
|
|
atomic mag. moment = 0.313669
|
|
N of occupied +U levels = 9.543876
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -99.91619235 Ry
|
|
Harris-Foulkes estimate = -100.16268969 Ry
|
|
estimated scf accuracy < 1.40579684 Ry
|
|
|
|
total magnetization = 0.33 Bohr mag/cell
|
|
absolute magnetization = 0.37 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-03, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.88041 3.58514 8.46555
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.077 0.923
|
|
0.130 0.197 0.674 0.000 0.000
|
|
0.275 0.399 0.326 0.000 0.000
|
|
0.000 0.000 0.000 0.923 0.077
|
|
0.595 0.405 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.986 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.637 0.637 0.637 0.836 0.836
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.094 0.906
|
|
0.138 0.198 0.663 0.000 0.000
|
|
0.290 0.374 0.337 0.000 0.000
|
|
0.000 0.000 0.000 0.906 0.094
|
|
0.572 0.428 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.637 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.637 0.000 0.000
|
|
0.000 0.000 0.000 0.836 -0.000
|
|
0.000 0.000 0.000 -0.000 0.637
|
|
atomic mag. moment = 1.295279
|
|
N of occupied +U levels = 8.465549
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -100.06010732 Ry
|
|
Harris-Foulkes estimate = -100.03805341 Ry
|
|
estimated scf accuracy < 0.03156799 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-04, avg # of iterations = 1.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87994 3.59157 8.47151
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.037 0.963
|
|
0.118 0.066 0.816 0.000 0.000
|
|
0.311 0.516 0.173 0.000 0.000
|
|
0.000 0.000 0.000 0.963 0.037
|
|
0.571 0.419 0.011 0.000 0.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.986 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.635 0.635 0.635 0.844 0.844
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.047 0.953
|
|
0.124 0.147 0.730 0.000 0.000
|
|
0.311 0.418 0.270 0.000 0.000
|
|
0.000 0.000 0.000 0.953 0.047
|
|
0.565 0.435 0.000 0.000 0.000
|
|
occupations:
|
|
0.844 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.635 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.635 0.000 0.000
|
|
0.000 0.000 0.000 0.844 -0.000
|
|
0.000 0.000 0.000 -0.000 0.635
|
|
atomic mag. moment = 1.288376
|
|
N of occupied +U levels = 8.471513
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -100.06064588 Ry
|
|
Harris-Foulkes estimate = -100.06065668 Ry
|
|
estimated scf accuracy < 0.00051067 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.11E-06, avg # of iterations = 4.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87867 3.59155 8.47022
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.106 0.894
|
|
0.123 0.159 0.719 0.000 0.000
|
|
0.295 0.424 0.281 0.000 0.000
|
|
0.000 0.000 0.000 0.894 0.106
|
|
0.582 0.417 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.986 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.634 0.634 0.634 0.845 0.845
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.020 0.980
|
|
0.117 0.095 0.789 0.000 0.000
|
|
0.311 0.482 0.207 0.000 0.000
|
|
0.000 0.000 0.000 0.980 0.020
|
|
0.572 0.423 0.004 0.000 0.000
|
|
occupations:
|
|
0.845 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.634 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.634 0.000 0.000
|
|
0.000 0.000 0.000 0.845 -0.000
|
|
0.000 0.000 0.000 -0.000 0.634
|
|
atomic mag. moment = 1.287120
|
|
N of occupied +U levels = 8.470223
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -100.06066122 Ry
|
|
Harris-Foulkes estimate = -100.06072072 Ry
|
|
estimated scf accuracy < 0.00021978 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.20E-06, avg # of iterations = 1.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87710 3.59055 8.46766
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.986 0.986
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.066 0.934
|
|
0.134 0.207 0.659 0.000 0.000
|
|
0.274 0.386 0.340 0.000 0.000
|
|
0.000 0.000 0.000 0.934 0.066
|
|
0.593 0.407 0.000 0.000 0.000
|
|
occupations:
|
|
0.986 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.986 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.061 0.939
|
|
0.137 0.521 0.342 0.000 0.000
|
|
0.268 0.131 0.601 0.000 0.000
|
|
0.000 0.000 0.000 0.939 0.061
|
|
0.595 0.348 0.058 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286550
|
|
N of occupied +U levels = 8.467655
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -100.06067749 Ry
|
|
Harris-Foulkes estimate = -100.06068116 Ry
|
|
estimated scf accuracy < 0.00001848 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-07, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87674 3.59035 8.46709
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.059 0.941
|
|
0.146 0.202 0.652 0.000 0.000
|
|
0.293 0.360 0.348 0.000 0.000
|
|
0.000 0.000 0.000 0.941 0.059
|
|
0.561 0.439 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.036 0.964
|
|
0.115 0.067 0.818 0.000 0.000
|
|
0.328 0.498 0.174 0.000 0.000
|
|
0.000 0.000 0.000 0.964 0.036
|
|
0.557 0.435 0.008 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286394
|
|
N of occupied +U levels = 8.467086
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -100.06067865 Ry
|
|
Harris-Foulkes estimate = -100.06067966 Ry
|
|
estimated scf accuracy < 0.00000472 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.72E-08, avg # of iterations = 1.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87653 3.59024 8.46676
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.049 0.951
|
|
0.136 0.171 0.693 0.000 0.000
|
|
0.303 0.389 0.307 0.000 0.000
|
|
0.000 0.000 0.000 0.951 0.049
|
|
0.561 0.439 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.065 0.935
|
|
0.117 0.161 0.722 0.000 0.000
|
|
0.288 0.434 0.278 0.000 0.000
|
|
0.000 0.000 0.000 0.935 0.065
|
|
0.595 0.405 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286291
|
|
N of occupied +U levels = 8.466761
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -100.06067882 Ry
|
|
Harris-Foulkes estimate = -100.06067901 Ry
|
|
estimated scf accuracy < 0.00000097 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.68E-09, avg # of iterations = 1.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87645 3.59018 8.46664
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.091 0.909
|
|
0.141 0.176 0.683 0.000 0.000
|
|
0.307 0.377 0.317 0.000 0.000
|
|
0.000 0.000 0.000 0.909 0.091
|
|
0.552 0.448 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.134 0.866
|
|
0.123 0.099 0.778 0.000 0.000
|
|
0.318 0.464 0.218 0.000 0.000
|
|
0.000 0.000 0.000 0.866 0.134
|
|
0.558 0.438 0.004 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286265
|
|
N of occupied +U levels = 8.466635
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -100.06067882 Ry
|
|
Harris-Foulkes estimate = -100.06067889 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-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)] (up, down, total) = 4.87639 3.59015 8.46654
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.164 0.836
|
|
0.149 0.376 0.475 0.000 0.000
|
|
0.272 0.222 0.506 0.000 0.000
|
|
0.000 0.000 0.000 0.836 0.164
|
|
0.579 0.402 0.019 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.094 0.906
|
|
0.155 0.405 0.440 0.000 0.000
|
|
0.290 0.181 0.529 0.000 0.000
|
|
0.000 0.000 0.000 0.906 0.094
|
|
0.556 0.414 0.031 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286233
|
|
N of occupied +U levels = 8.466542
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -100.06067884 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 8.4E-09 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.39E-11, avg # of iterations = 2.7
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87638 3.59015 8.46653
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.082 0.918
|
|
0.134 0.154 0.712 0.000 0.000
|
|
0.316 0.396 0.288 0.000 0.000
|
|
0.000 0.000 0.000 0.918 0.082
|
|
0.550 0.449 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.232 0.768
|
|
0.121 0.147 0.733 0.000 0.000
|
|
0.306 0.428 0.267 0.000 0.000
|
|
0.000 0.000 0.000 0.768 0.232
|
|
0.574 0.426 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286231
|
|
N of occupied +U levels = 8.466529
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-11, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87638 3.59015 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.057 0.943
|
|
0.142 0.185 0.673 0.000 0.000
|
|
0.300 0.373 0.327 0.000 0.000
|
|
0.000 0.000 0.000 0.943 0.057
|
|
0.559 0.441 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.031 0.969
|
|
0.135 0.205 0.660 0.000 0.000
|
|
0.281 0.380 0.340 0.000 0.000
|
|
0.000 0.000 0.000 0.969 0.031
|
|
0.584 0.416 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466523
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 3.1E-10 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.10E-12, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.082 0.918
|
|
0.156 0.198 0.646 0.000 0.000
|
|
0.309 0.337 0.354 0.000 0.000
|
|
0.000 0.000 0.000 0.918 0.082
|
|
0.535 0.465 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.072 0.928
|
|
0.116 0.177 0.707 0.000 0.000
|
|
0.273 0.434 0.293 0.000 0.000
|
|
0.000 0.000 0.000 0.928 0.072
|
|
0.611 0.389 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466519
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 2.1E-12 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.098 0.902
|
|
0.153 0.197 0.650 0.000 0.000
|
|
0.304 0.346 0.350 0.000 0.000
|
|
0.000 0.000 0.000 0.902 0.098
|
|
0.543 0.457 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.058 0.942
|
|
0.165 0.180 0.655 0.000 0.000
|
|
0.338 0.317 0.345 0.000 0.000
|
|
0.000 0.000 0.000 0.942 0.058
|
|
0.497 0.503 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466519
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 1.0E-12 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 15 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)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.077 0.923
|
|
0.130 0.153 0.717 0.000 0.000
|
|
0.310 0.407 0.283 0.000 0.000
|
|
0.000 0.000 0.000 0.923 0.077
|
|
0.560 0.440 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.043 0.957
|
|
0.136 0.341 0.523 0.000 0.000
|
|
0.260 0.274 0.466 0.000 0.000
|
|
0.000 0.000 0.000 0.957 0.043
|
|
0.603 0.386 0.011 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 2.0E-13 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 16 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)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.042 0.958
|
|
0.123 0.150 0.727 0.000 0.000
|
|
0.303 0.424 0.273 0.000 0.000
|
|
0.000 0.000 0.000 0.958 0.042
|
|
0.574 0.426 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.156 0.844
|
|
0.154 0.196 0.650 0.000 0.000
|
|
0.310 0.340 0.350 0.000 0.000
|
|
0.000 0.000 0.000 0.844 0.156
|
|
0.536 0.464 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 9.3E-15 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 17 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)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.081 0.919
|
|
0.131 0.143 0.726 0.000 0.000
|
|
0.323 0.403 0.274 0.000 0.000
|
|
0.000 0.000 0.000 0.919 0.081
|
|
0.545 0.454 0.000 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.071 0.929
|
|
0.126 0.171 0.703 0.000 0.000
|
|
0.293 0.410 0.297 0.000 0.000
|
|
0.000 0.000 0.000 0.929 0.071
|
|
0.581 0.419 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 1.1E-15 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.089 0.911
|
|
0.167 0.301 0.532 0.000 0.000
|
|
0.313 0.231 0.456 0.000 0.000
|
|
0.000 0.000 0.000 0.911 0.089
|
|
0.520 0.468 0.012 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.075 0.925
|
|
0.111 0.158 0.731 0.000 0.000
|
|
0.279 0.452 0.269 0.000 0.000
|
|
0.000 0.000 0.000 0.925 0.075
|
|
0.611 0.389 0.000 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 8.5946 magn: 1.2796 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1012 11.7389 11.7389 11.7389 13.0791 13.0791 39.5499 43.8507
|
|
43.8507
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1957 13.0847 13.0847 13.0847 14.2863 14.2863 39.5016 43.9566
|
|
43.9566
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0001 1.0001 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0002 0.5420 0.5420 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 0.7486 0.0695 0.0695 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
the Fermi energy is 15.2595 ev
|
|
|
|
! total energy = -100.06067885 Ry
|
|
Harris-Foulkes estimate = -100.06067885 Ry
|
|
estimated scf accuracy < 5.5E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -7.21828655 Ry
|
|
hartree contribution = 19.24439621 Ry
|
|
xc contribution = -41.32788508 Ry
|
|
ewald contribution = -70.75404435 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
smearing contrib. (-TS) = -0.00485908 Ry
|
|
|
|
total magnetization = 1.25 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
convergence has been achieved in 18 iterations
|
|
|
|
Writing output data file Ni.save/
|
|
|
|
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 0.47s CPU 0.49s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
wfcinit:wfcr : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.17s CPU 0.18s WALL ( 18 calls)
|
|
sum_band : 0.16s CPU 0.15s WALL ( 18 calls)
|
|
v_of_rho : 0.08s CPU 0.08s WALL ( 19 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
v_xc : 0.08s CPU 0.08s WALL ( 19 calls)
|
|
newd : 0.05s CPU 0.05s WALL ( 19 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 18 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 228 calls)
|
|
cegterg : 0.15s CPU 0.17s WALL ( 108 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 108 calls)
|
|
addusdens : 0.10s CPU 0.10s WALL ( 18 calls)
|
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Called by *egterg:
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h_psi : 0.11s CPU 0.12s WALL ( 318 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 324 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 204 calls)
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cdiaghg : 0.04s CPU 0.04s WALL ( 312 calls)
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cegterg:over : 0.00s CPU 0.00s WALL ( 204 calls)
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cegterg:upda : 0.00s CPU 0.00s WALL ( 204 calls)
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cegterg:last : 0.00s CPU 0.00s WALL ( 108 calls)
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Called by h_psi:
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h_psi:pot : 0.10s CPU 0.12s WALL ( 318 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 318 calls)
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vloc_psi : 0.10s CPU 0.11s WALL ( 318 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 318 calls)
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vhpsi : 0.00s CPU 0.00s WALL ( 318 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 858 calls)
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fft : 0.03s CPU 0.04s WALL ( 469 calls)
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ffts : 0.00s CPU 0.00s WALL ( 74 calls)
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fftw : 0.11s CPU 0.12s WALL ( 5364 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 38 calls)
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davcio : 0.00s CPU 0.00s WALL ( 6 calls)
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Parallel routines
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fft_scatt_xy : 0.01s CPU 0.02s WALL ( 5907 calls)
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fft_scatt_yz : 0.06s CPU 0.06s WALL ( 5907 calls)
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Hubbard U routines
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new_ns : 0.01s CPU 0.01s WALL ( 18 calls)
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vhpsi : 0.00s CPU 0.00s WALL ( 318 calls)
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PWSCF : 0.97s CPU 1.00s WALL
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This run was terminated on: 15:57:29 6Sep2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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