mirror of https://gitlab.com/QEF/q-e.git
1730 lines
60 KiB
Plaintext
1730 lines
60 KiB
Plaintext
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Program PWSCF v.6.3 starts on 7Sep2018 at 9:36:21
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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 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
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file I.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 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 604 302 84 26228 9265 1339
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Max 605 303 85 26230 9266 1340
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Sum 4837 2421 675 209835 74123 10713
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bravais-lattice index = 0
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lattice parameter (alat) = 14.5533 a.u.
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unit-cell volume = 1819.5403 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 70.00
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number of Kohn-Sham states= 42
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 360.0000 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 = SLA PW PSX PSC ( 1 4 10 8 0 0)
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celldm(1)= 14.553300 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) = ( 0.445836 0.257404 0.857306 )
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a(2) = ( -0.445836 0.257404 0.857306 )
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a(3) = ( 0.000000 -0.514807 0.857306 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.121488 0.647491 0.388815 )
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b(2) = ( -1.121488 0.647491 0.388815 )
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b(3) = ( 0.000000 -1.294983 0.388815 )
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PseudoPot. # 1 for Cr read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
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Pseudo is Projector augmented-wave + core cor, Zval = 14.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1183 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 I read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 746ee7a96524079bc466f499f5748830
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Pseudo is Projector augmented-wave + core cor, Zval = 7.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1247 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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Cr 14.00 51.99600 Cr( 1.00)
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I 7.00 126.90450 I ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Cr 0.500
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I 0.000
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Cr 2 0.0000 0.0000 0.0000 0.0000
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6 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 = 2 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 2) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 2) = ( -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 = 3 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 3) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 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 inversion
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cryst. s( 4) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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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 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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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 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 0 -1 )
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( -1 0 0 )
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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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Cartesian axes
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site n. atom positions (alat units)
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1 Cr tau( 1) = ( 0.0000000 0.0000000 0.8582746 )
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2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
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3 I tau( 3) = ( 0.1333541 0.2583020 1.0603159 )
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4 I tau( 4) = ( -0.1333541 -0.2583020 1.5116017 )
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5 I tau( 5) = ( -0.1570191 0.2446390 1.5116017 )
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6 I tau( 6) = ( 0.1570191 -0.2446390 1.0603159 )
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7 I tau( 7) = ( -0.2903732 -0.0136630 1.0603159 )
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8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Cr tau( 1) = ( 0.3337100 0.3337100 0.3337100 )
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2 Cr tau( 2) = ( 0.6662900 0.6662900 0.6662900 )
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3 I tau( 3) = ( 0.7290700 0.4299600 0.0777700 )
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4 I tau( 4) = ( 0.2709300 0.5700400 0.9222300 )
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5 I tau( 5) = ( 0.5700400 0.9222300 0.2709300 )
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6 I tau( 6) = ( 0.4299600 0.0777700 0.7290700 )
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7 I tau( 7) = ( 0.0777700 0.7290700 0.4299600 )
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8 I tau( 8) = ( 0.9222300 0.2709300 0.5700400 )
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number of k points= 4 gaussian smearing, width (Ry)= 0.0010
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
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k( 3) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
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k( 4) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
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Dense grid: 209835 G-vectors FFT dimensions: ( 90, 90, 90)
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Smooth grid: 74123 G-vectors FFT dimensions: ( 64, 64, 64)
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Dynamical RAM for wfc: 0.74 MB
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Dynamical RAM for wfc (w. buffer): 6.68 MB
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Dynamical RAM for U proj.: 0.18 MB
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Dynamical RAM for U proj. (w. buff.): 1.59 MB
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Dynamical RAM for str. fact: 0.80 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 2.55 MB
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Dynamical RAM for qrad: 7.05 MB
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Dynamical RAM for rho,v,vnew: 6.85 MB
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Dynamical RAM for rhoin: 2.28 MB
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Dynamical RAM for rho*nmix: 12.81 MB
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Dynamical RAM for G-vectors: 1.57 MB
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Dynamical RAM for h,s,v(r/c): 1.29 MB
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Dynamical RAM for <psi|beta>: 0.09 MB
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Dynamical RAM for psi: 2.97 MB
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Dynamical RAM for hpsi: 2.97 MB
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Dynamical RAM for spsi: 2.97 MB
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Dynamical RAM for wfcinit/wfcrot: 1.60 MB
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Dynamical RAM for addusdens: 77.25 MB
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Estimated static dynamical RAM per process > 47.83 MB
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Estimated max dynamical RAM per process > 125.08 MB
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Estimated total dynamical RAM > 1000.64 MB
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Generating pointlists ...
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new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 1
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new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 2
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Initial potential from superposition of free atoms
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starting charge 69.99814, renormalised to 70.00000
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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)] (up, down, total) = 5.00000 0.00000 5.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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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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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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spin 2
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eigenvalues:
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0.000 0.000 0.000 0.000 0.000
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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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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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atomic mag. moment = 5.000000
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atom 2 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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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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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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spin 2
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eigenvalues:
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0.000 0.000 0.000 0.000 0.000
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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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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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atomic mag. moment = 5.000000
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N of occupied +U levels = 10.000000
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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 44 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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PAW data deallocated on 6 nodes for type: 1
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PAW data deallocated on 2 nodes for type: 2
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total cpu time spent up to now is 3.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.2
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 0.00000001
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.54924 0.58254 5.13178
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spin 1
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eigenvalues:
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0.786 0.786 0.992 0.992 0.993
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.102 0.574 0.054 0.269 0.000
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0.574 0.102 0.269 0.054 0.000
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0.049 0.275 0.113 0.564 0.000
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0.275 0.049 0.564 0.113 0.000
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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 0.853 -0.000 -0.097 0.000
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-0.000 -0.000 0.853 0.000 0.097
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-0.000 -0.097 0.000 0.925 0.000
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-0.000 0.000 0.097 0.000 0.925
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spin 2
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eigenvalues:
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0.060 0.064 0.064 0.197 0.197
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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 0.049 0.280 0.097 0.574
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0.000 0.280 0.049 0.574 0.097
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0.000 0.098 0.574 0.046 0.283
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0.000 0.574 0.098 0.283 0.046
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occupations:
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0.060 -0.000 -0.000 -0.000 -0.000
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-0.000 0.153 -0.000 0.062 -0.000
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-0.000 -0.000 0.153 -0.000 -0.062
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-0.000 0.062 -0.000 0.108 0.000
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-0.000 -0.000 -0.062 0.000 0.108
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atomic mag. moment = 3.966700
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atom 2 Tr[ns(na)] (up, down, total) = 4.54924 0.58254 5.13178
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spin 1
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eigenvalues:
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0.786 0.786 0.992 0.992 0.993
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.102 0.574 0.054 0.269 0.000
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0.574 0.102 0.269 0.054 0.000
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0.049 0.275 0.113 0.564 0.000
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0.275 0.049 0.564 0.113 0.000
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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 0.853 -0.000 -0.097 0.000
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-0.000 -0.000 0.853 0.000 0.097
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-0.000 -0.097 0.000 0.925 0.000
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-0.000 0.000 0.097 0.000 0.925
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spin 2
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eigenvalues:
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0.060 0.064 0.064 0.197 0.197
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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 0.049 0.280 0.097 0.574
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0.000 0.280 0.049 0.574 0.097
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0.000 0.098 0.574 0.046 0.283
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0.000 0.574 0.098 0.283 0.046
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occupations:
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0.060 -0.000 -0.000 -0.000 -0.000
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-0.000 0.153 -0.000 0.062 -0.000
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-0.000 -0.000 0.153 -0.000 -0.062
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-0.000 0.062 -0.000 0.108 0.000
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-0.000 -0.000 -0.062 0.000 0.108
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atomic mag. moment = 3.966700
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N of occupied +U levels = 10.263570
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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 6.6 secs
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total energy = -2729.35577554 Ry
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Harris-Foulkes estimate = -2729.48381147 Ry
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estimated scf accuracy < 1.02823701 Ry
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total magnetization = 6.01 Bohr mag/cell
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absolute magnetization = 10.08 Bohr mag/cell
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|
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iteration # 2 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-03, avg # of iterations = 5.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 2.87852 0.20822 3.08674
|
|
spin 1
|
|
eigenvalues:
|
|
0.164 0.164 0.850 0.851 0.851
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.109 0.602 0.000 0.048 0.241
|
|
0.602 0.109 0.000 0.241 0.048
|
|
0.046 0.243 0.000 0.122 0.589
|
|
0.243 0.046 0.000 0.589 0.122
|
|
occupations:
|
|
0.850 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.362 0.000 -0.311 -0.002
|
|
-0.000 0.000 0.362 -0.002 0.311
|
|
-0.000 -0.311 -0.002 0.652 0.000
|
|
-0.000 -0.002 0.311 0.000 0.652
|
|
spin 2
|
|
eigenvalues:
|
|
0.021 0.021 0.021 0.073 0.073
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.047 0.272 0.000 0.098 0.583
|
|
0.272 0.047 0.000 0.583 0.098
|
|
0.099 0.582 0.000 0.045 0.273
|
|
0.582 0.099 0.000 0.273 0.045
|
|
occupations:
|
|
0.021 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.056 -0.000 0.025 -0.000
|
|
-0.000 -0.000 0.056 -0.000 -0.025
|
|
-0.000 0.025 -0.000 0.037 0.000
|
|
-0.000 -0.000 -0.025 0.000 0.037
|
|
atomic mag. moment = 2.670307
|
|
atom 2 Tr[ns(na)] (up, down, total) = 2.87852 0.20822 3.08674
|
|
spin 1
|
|
eigenvalues:
|
|
0.164 0.164 0.850 0.851 0.851
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.109 0.602 0.000 0.048 0.241
|
|
0.602 0.109 0.000 0.241 0.048
|
|
0.046 0.243 0.000 0.122 0.589
|
|
0.243 0.046 0.000 0.589 0.122
|
|
occupations:
|
|
0.850 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.362 0.000 -0.311 -0.002
|
|
-0.000 0.000 0.362 -0.002 0.311
|
|
-0.000 -0.311 -0.002 0.652 0.000
|
|
-0.000 -0.002 0.311 0.000 0.652
|
|
spin 2
|
|
eigenvalues:
|
|
0.021 0.021 0.021 0.073 0.073
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.047 0.272 0.000 0.098 0.583
|
|
0.272 0.047 0.000 0.583 0.098
|
|
0.099 0.582 0.000 0.045 0.273
|
|
0.582 0.099 0.000 0.273 0.045
|
|
occupations:
|
|
0.021 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.056 -0.000 0.025 -0.000
|
|
-0.000 -0.000 0.056 -0.000 -0.025
|
|
-0.000 0.025 -0.000 0.037 0.000
|
|
-0.000 -0.000 -0.025 0.000 0.037
|
|
atomic mag. moment = 2.670307
|
|
N of occupied +U levels = 6.173484
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -2729.15383316 Ry
|
|
Harris-Foulkes estimate = -2731.00970383 Ry
|
|
estimated scf accuracy < 7.14004877 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 6.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-03, avg # of iterations = 4.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.97990 0.54344 4.52334
|
|
spin 1
|
|
eigenvalues:
|
|
0.519 0.519 0.981 0.981 0.981
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.103 0.580 0.000 0.052 0.265
|
|
0.580 0.103 0.000 0.265 0.052
|
|
0.049 0.267 0.000 0.115 0.569
|
|
0.267 0.049 0.000 0.569 0.115
|
|
occupations:
|
|
0.981 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.665 -0.000 -0.215 -0.001
|
|
-0.000 -0.000 0.665 -0.001 0.215
|
|
-0.000 -0.215 -0.001 0.835 0.000
|
|
-0.000 -0.001 0.215 0.000 0.835
|
|
spin 2
|
|
eigenvalues:
|
|
0.053 0.056 0.056 0.189 0.189
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.049 0.276 0.098 0.577
|
|
0.000 0.276 0.049 0.577 0.098
|
|
0.000 0.098 0.577 0.046 0.279
|
|
0.000 0.577 0.098 0.279 0.046
|
|
occupations:
|
|
0.053 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.146 -0.000 0.062 -0.000
|
|
-0.000 -0.000 0.146 -0.000 -0.062
|
|
-0.000 0.062 -0.000 0.099 0.000
|
|
-0.000 -0.000 -0.062 0.000 0.099
|
|
atomic mag. moment = 3.436459
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.97990 0.54344 4.52334
|
|
spin 1
|
|
eigenvalues:
|
|
0.519 0.519 0.981 0.981 0.981
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.103 0.580 0.000 0.052 0.265
|
|
0.580 0.103 0.000 0.265 0.052
|
|
0.049 0.267 0.000 0.115 0.569
|
|
0.267 0.049 0.000 0.569 0.115
|
|
occupations:
|
|
0.981 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.665 -0.000 -0.215 -0.001
|
|
-0.000 -0.000 0.665 -0.001 0.215
|
|
-0.000 -0.215 -0.001 0.835 0.000
|
|
-0.000 -0.001 0.215 0.000 0.835
|
|
spin 2
|
|
eigenvalues:
|
|
0.053 0.056 0.056 0.189 0.189
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.049 0.276 0.098 0.577
|
|
0.000 0.276 0.049 0.577 0.098
|
|
0.000 0.098 0.577 0.046 0.279
|
|
0.000 0.577 0.098 0.279 0.046
|
|
occupations:
|
|
0.053 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.146 -0.000 0.062 -0.000
|
|
-0.000 -0.000 0.146 -0.000 -0.062
|
|
-0.000 0.062 -0.000 0.099 0.000
|
|
-0.000 -0.000 -0.062 0.000 0.099
|
|
atomic mag. moment = 3.436459
|
|
N of occupied +U levels = 9.046675
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 12.4 secs
|
|
|
|
total energy = -2729.89876413 Ry
|
|
Harris-Foulkes estimate = -2729.87141640 Ry
|
|
estimated scf accuracy < 0.13428038 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.99 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-04, avg # of iterations = 2.9
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.08162 0.74852 4.83014
|
|
spin 1
|
|
eigenvalues:
|
|
0.560 0.560 0.987 0.987 0.987
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.102 0.576 0.052 0.269 0.000
|
|
0.576 0.102 0.269 0.052 0.000
|
|
0.050 0.272 0.113 0.565 0.000
|
|
0.272 0.050 0.565 0.113 0.000
|
|
occupations:
|
|
0.987 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.698 -0.000 -0.199 -0.001
|
|
-0.000 -0.000 0.698 -0.001 0.199
|
|
-0.000 -0.199 -0.001 0.850 0.000
|
|
-0.000 -0.001 0.199 0.000 0.850
|
|
spin 2
|
|
eigenvalues:
|
|
0.070 0.073 0.073 0.267 0.267
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.047 0.271 0.098 0.584
|
|
0.000 0.271 0.047 0.584 0.098
|
|
0.000 0.098 0.584 0.044 0.273
|
|
0.000 0.584 0.098 0.273 0.044
|
|
occupations:
|
|
0.070 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.205 -0.000 0.090 -0.001
|
|
-0.000 -0.000 0.205 -0.001 -0.090
|
|
-0.000 0.090 -0.001 0.134 0.000
|
|
-0.000 -0.001 -0.090 0.000 0.134
|
|
atomic mag. moment = 3.333105
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.08162 0.74852 4.83014
|
|
spin 1
|
|
eigenvalues:
|
|
0.560 0.560 0.987 0.987 0.987
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.102 0.576 0.052 0.269 0.000
|
|
0.576 0.102 0.269 0.052 0.000
|
|
0.050 0.272 0.113 0.565 0.000
|
|
0.272 0.050 0.565 0.113 0.000
|
|
occupations:
|
|
0.987 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.698 -0.000 -0.199 -0.001
|
|
-0.000 -0.000 0.698 -0.001 0.199
|
|
-0.000 -0.199 -0.001 0.850 0.000
|
|
-0.000 -0.001 0.199 0.000 0.850
|
|
spin 2
|
|
eigenvalues:
|
|
0.070 0.073 0.073 0.267 0.267
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.047 0.271 0.098 0.584
|
|
0.000 0.271 0.047 0.584 0.098
|
|
0.000 0.098 0.584 0.044 0.273
|
|
0.000 0.584 0.098 0.273 0.044
|
|
occupations:
|
|
0.070 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.205 -0.000 0.090 -0.001
|
|
-0.000 -0.000 0.205 -0.001 -0.090
|
|
-0.000 0.090 -0.001 0.134 0.000
|
|
-0.000 -0.001 -0.090 0.000 0.134
|
|
atomic mag. moment = 3.333105
|
|
N of occupied +U levels = 9.660280
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
|
|
total energy = -2729.91657968 Ry
|
|
Harris-Foulkes estimate = -2729.93636628 Ry
|
|
estimated scf accuracy < 0.06517742 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.69 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.31E-05, avg # of iterations = 2.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.99381 0.72590 4.71970
|
|
spin 1
|
|
eigenvalues:
|
|
0.519 0.519 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.269 0.114 0.568 0.000
|
|
0.269 0.049 0.568 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.667 -0.000 -0.217 -0.001
|
|
-0.000 -0.000 0.667 -0.001 0.217
|
|
-0.000 -0.217 -0.001 0.837 0.000
|
|
-0.000 -0.001 0.217 0.000 0.837
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.072 0.072 0.258 0.258
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.275 0.098 0.579
|
|
0.000 0.275 0.048 0.579 0.098
|
|
0.000 0.098 0.579 0.045 0.278
|
|
0.000 0.579 0.098 0.278 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.198 -0.000 0.087 -0.001
|
|
-0.000 -0.000 0.198 -0.001 -0.087
|
|
-0.000 0.087 -0.001 0.132 0.000
|
|
-0.000 -0.001 -0.087 0.000 0.132
|
|
atomic mag. moment = 3.267914
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.99381 0.72590 4.71970
|
|
spin 1
|
|
eigenvalues:
|
|
0.519 0.519 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.269 0.114 0.568 0.000
|
|
0.269 0.049 0.568 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.667 -0.000 -0.217 -0.001
|
|
-0.000 -0.000 0.667 -0.001 0.217
|
|
-0.000 -0.217 -0.001 0.837 0.000
|
|
-0.000 -0.001 0.217 0.000 0.837
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.072 0.072 0.258 0.258
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.275 0.098 0.579
|
|
0.000 0.275 0.048 0.579 0.098
|
|
0.000 0.098 0.579 0.045 0.278
|
|
0.000 0.579 0.098 0.278 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.198 -0.000 0.087 -0.001
|
|
-0.000 -0.000 0.198 -0.001 -0.087
|
|
-0.000 0.087 -0.001 0.132 0.000
|
|
-0.000 -0.001 -0.087 0.000 0.132
|
|
atomic mag. moment = 3.267914
|
|
N of occupied +U levels = 9.439410
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 17.2 secs
|
|
|
|
total energy = -2729.92454197 Ry
|
|
Harris-Foulkes estimate = -2729.92494912 Ry
|
|
estimated scf accuracy < 0.00325043 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.46 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.64E-06, avg # of iterations = 3.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.94979 0.71686 4.66664
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.984 0.984 0.984
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.267 0.000
|
|
0.579 0.103 0.267 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.984 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.829 0.000
|
|
-0.000 -0.001 0.226 0.000 0.829
|
|
spin 2
|
|
eigenvalues:
|
|
0.066 0.070 0.070 0.255 0.255
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.066 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.196 -0.000 0.087 -0.001
|
|
-0.000 -0.000 0.196 -0.001 -0.087
|
|
-0.000 0.087 -0.001 0.130 0.000
|
|
-0.000 -0.001 -0.087 0.000 0.130
|
|
atomic mag. moment = 3.232934
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94979 0.71686 4.66664
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.984 0.984 0.984
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.267 0.000
|
|
0.579 0.103 0.267 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.984 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.829 0.000
|
|
-0.000 -0.001 0.226 0.000 0.829
|
|
spin 2
|
|
eigenvalues:
|
|
0.066 0.070 0.070 0.255 0.255
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.066 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.196 -0.000 0.087 -0.001
|
|
-0.000 -0.000 0.196 -0.001 -0.087
|
|
-0.000 0.087 -0.001 0.130 0.000
|
|
-0.000 -0.001 -0.087 0.000 0.130
|
|
atomic mag. moment = 3.232934
|
|
N of occupied +U levels = 9.333288
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 19.5 secs
|
|
|
|
total energy = -2729.92550911 Ry
|
|
Harris-Foulkes estimate = -2729.92548768 Ry
|
|
estimated scf accuracy < 0.00063661 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.33 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.09E-07, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.95242 0.72850 4.68091
|
|
spin 1
|
|
eigenvalues:
|
|
0.499 0.499 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.269 0.114 0.567 0.000
|
|
0.269 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.654 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.654 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.226 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.260 0.260
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.199 -0.000 0.088 -0.001
|
|
-0.000 -0.000 0.199 -0.001 -0.088
|
|
-0.000 0.088 -0.001 0.132 0.000
|
|
-0.000 -0.001 -0.088 0.000 0.132
|
|
atomic mag. moment = 3.223922
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.95242 0.72850 4.68091
|
|
spin 1
|
|
eigenvalues:
|
|
0.499 0.499 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.269 0.114 0.567 0.000
|
|
0.269 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.654 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.654 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.226 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.260 0.260
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.199 -0.000 0.088 -0.001
|
|
-0.000 -0.000 0.199 -0.001 -0.088
|
|
-0.000 0.088 -0.001 0.132 0.000
|
|
-0.000 -0.001 -0.088 0.000 0.132
|
|
atomic mag. moment = 3.223922
|
|
N of occupied +U levels = 9.361828
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
|
|
total energy = -2729.92561145 Ry
|
|
Harris-Foulkes estimate = -2729.92559522 Ry
|
|
estimated scf accuracy < 0.00002847 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.29 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-08, avg # of iterations = 3.6
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.95149 0.73323 4.68472
|
|
spin 1
|
|
eigenvalues:
|
|
0.499 0.499 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.654 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.654 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.226 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.200 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.200 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.218257
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.95149 0.73323 4.68472
|
|
spin 1
|
|
eigenvalues:
|
|
0.499 0.499 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.654 -0.000 -0.226 -0.001
|
|
-0.000 -0.000 0.654 -0.001 0.226
|
|
-0.000 -0.226 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.226 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.200 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.200 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.218257
|
|
N of occupied +U levels = 9.369445
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 24.3 secs
|
|
|
|
total energy = -2729.92563321 Ry
|
|
Harris-Foulkes estimate = -2729.92563184 Ry
|
|
estimated scf accuracy < 0.00000348 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.26 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.97E-09, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.94990 0.73352 4.68342
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.200 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.200 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.216378
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94990 0.73352 4.68342
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.200 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.200 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.216378
|
|
N of occupied +U levels = 9.366846
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 26.6 secs
|
|
|
|
total energy = -2729.92563478 Ry
|
|
Harris-Foulkes estimate = -2729.92563445 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.02E-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)] (up, down, total) = 3.94954 0.73396 4.68350
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215586
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94954 0.73396 4.68350
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215586
|
|
N of occupied +U levels = 9.366993
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 29.2 secs
|
|
|
|
total energy = -2729.92563500 Ry
|
|
Harris-Foulkes estimate = -2729.92563500 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.88E-11, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.94955 0.73409 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215462
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94955 0.73409 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215462
|
|
N of occupied +U levels = 9.367269
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 31.5 secs
|
|
|
|
total energy = -2729.92563502 Ry
|
|
Harris-Foulkes estimate = -2729.92563502 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.57E-12, avg # of iterations = 3.9
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215394
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215394
|
|
N of occupied +U levels = 9.367257
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
|
|
total energy = -2729.92563502 Ry
|
|
Harris-Foulkes estimate = -2729.92563502 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-13, avg # of iterations = 3.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215389
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
|
|
spin 1
|
|
eigenvalues:
|
|
0.498 0.498 0.985 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.103 0.579 0.052 0.266 0.000
|
|
0.579 0.103 0.266 0.052 0.000
|
|
0.049 0.270 0.114 0.567 0.000
|
|
0.270 0.049 0.567 0.114 0.000
|
|
occupations:
|
|
0.985 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.653 -0.000 -0.227 -0.001
|
|
-0.000 -0.000 0.653 -0.001 0.227
|
|
-0.000 -0.227 -0.001 0.830 0.000
|
|
-0.000 -0.001 0.227 0.000 0.830
|
|
spin 2
|
|
eigenvalues:
|
|
0.067 0.071 0.071 0.262 0.262
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.048 0.274 0.098 0.580
|
|
0.000 0.274 0.048 0.580 0.098
|
|
0.000 0.098 0.580 0.045 0.277
|
|
0.000 0.580 0.098 0.277 0.045
|
|
occupations:
|
|
0.067 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.201 -0.000 0.089 -0.001
|
|
-0.000 -0.000 0.201 -0.001 -0.089
|
|
-0.000 0.089 -0.001 0.133 0.000
|
|
-0.000 -0.001 -0.089 0.000 0.133
|
|
atomic mag. moment = 3.215389
|
|
N of occupied +U levels = 9.367263
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 12.4227 magn: 2.9661 constr: 0.0000
|
|
atom: 2 charge: 12.4227 magn: 2.9661 constr: 0.0000
|
|
atom: 3 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
atom: 4 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
atom: 5 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
atom: 6 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
atom: 7 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
atom: 8 charge: 4.0994 magn: -0.0608 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 36.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
|
|
|
|
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
|
|
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
|
|
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
|
|
2.4199 2.4199 2.7637 3.4694 3.4694 3.6260 3.9003 3.9334
|
|
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
|
|
6.2373 6.2373
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
|
|
|
|
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
|
|
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
|
|
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
|
|
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
|
|
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
|
|
6.0330 6.1425
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
|
|
|
|
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
|
|
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
|
|
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
|
|
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
|
|
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
|
|
6.0587 6.1444
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
|
|
|
|
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
|
|
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
|
|
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
|
|
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
|
|
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
|
|
6.2852 6.2852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
|
|
|
|
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
|
|
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
|
|
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
|
|
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
|
|
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
|
|
7.5430 7.5430
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
|
|
|
|
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
|
|
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
|
|
0.8682 1.4201 1.6292 1.9028 1.9953 2.2560 2.5397 2.5414
|
|
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
|
|
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
|
|
7.4955 7.5092
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
|
|
|
|
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
|
|
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
|
|
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
|
|
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
|
|
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
|
|
7.4375 7.5312
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
|
|
|
|
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
|
|
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
|
|
1.3648 1.3648 1.4536 1.4536 1.6450 2.2340 2.4846 2.4846
|
|
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
|
|
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
|
|
7.5853 7.5853
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
the Fermi energy is 5.2584 ev
|
|
|
|
! total energy = -2729.92563503 Ry
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|
Harris-Foulkes estimate = -2729.92563503 Ry
|
|
estimated scf accuracy < 1.2E-11 Ry
|
|
|
|
total all-electron energy = -89561.413408 Ry
|
|
|
|
The total energy is the sum of the following terms:
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|
|
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one-electron contribution = -341.33566108 Ry
|
|
hartree contribution = 196.07363864 Ry
|
|
xc contribution = -138.43202836 Ry
|
|
ewald contribution = -258.31755358 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
one-center paw contrib. = -2187.91403065 Ry
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|
-> PAW hartree energy AE = 124.97011430 Ry
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|
-> PAW hartree energy PS = -123.92095438 Ry
|
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-> PAW xc energy AE = -94.10039594 Ry
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|
-> PAW xc energy PS = 20.76695417 Ry
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|
-> total E_H with PAW = 197.12279856 Ry
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-> total E_XC with PAW = -211.76547013 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
convergence has been achieved in 13 iterations
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|
|
|
Writing output data file CrI3.save/
|
|
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|
init_run : 2.83s CPU 2.87s WALL ( 1 calls)
|
|
electrons : 32.06s CPU 32.76s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.47s CPU 0.49s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.01s WALL ( 8 calls)
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|
wfcinit:wfcr : 0.33s CPU 0.34s WALL ( 8 calls)
|
|
potinit : 0.95s CPU 0.96s WALL ( 1 calls)
|
|
hinit0 : 1.11s CPU 1.12s WALL ( 1 calls)
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|
|
|
Called by electrons:
|
|
c_bands : 13.85s CPU 13.96s WALL ( 13 calls)
|
|
sum_band : 8.46s CPU 8.86s WALL ( 13 calls)
|
|
v_of_rho : 2.07s CPU 2.07s WALL ( 14 calls)
|
|
v_h : 0.06s CPU 0.06s WALL ( 14 calls)
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|
v_xc : 2.01s CPU 2.00s WALL ( 14 calls)
|
|
newd : 2.98s CPU 3.16s WALL ( 14 calls)
|
|
PAW_pot : 5.01s CPU 5.03s WALL ( 14 calls)
|
|
mix_rho : 0.26s CPU 0.26s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.25s CPU 0.25s WALL ( 224 calls)
|
|
cegterg : 12.49s CPU 12.60s WALL ( 104 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 104 calls)
|
|
addusdens : 6.35s CPU 6.73s WALL ( 13 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 9.21s CPU 9.31s WALL ( 445 calls)
|
|
s_psi : 0.64s CPU 0.64s WALL ( 453 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 333 calls)
|
|
cdiaghg : 1.35s CPU 1.34s WALL ( 437 calls)
|
|
cegterg:over : 0.62s CPU 0.62s WALL ( 333 calls)
|
|
cegterg:upda : 0.48s CPU 0.48s WALL ( 333 calls)
|
|
cegterg:last : 0.16s CPU 0.16s WALL ( 104 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 8.96s CPU 9.06s WALL ( 445 calls)
|
|
h_psi:calbec : 0.61s CPU 0.61s WALL ( 445 calls)
|
|
vloc_psi : 7.77s CPU 7.86s WALL ( 445 calls)
|
|
add_vuspsi : 0.58s CPU 0.59s WALL ( 445 calls)
|
|
vhpsi : 0.21s CPU 0.21s WALL ( 445 calls)
|
|
|
|
General routines
|
|
calbec : 0.97s CPU 0.97s WALL ( 1106 calls)
|
|
fft : 1.11s CPU 1.11s WALL ( 344 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 54 calls)
|
|
fftw : 8.08s CPU 8.13s WALL ( 28966 calls)
|
|
interpolate : 0.12s CPU 0.12s WALL ( 28 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.86s CPU 1.89s WALL ( 29364 calls)
|
|
fft_scatt_yz : 2.41s CPU 2.43s WALL ( 29364 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.04s CPU 0.04s WALL ( 13 calls)
|
|
vhpsi : 0.21s CPU 0.21s WALL ( 445 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 5.01s CPU 5.03s WALL ( 14 calls)
|
|
PAW_symme : 0.06s CPU 0.06s WALL ( 27 calls)
|
|
|
|
PWSCF : 35.91s CPU 36.69s WALL
|
|
|
|
|
|
This run was terminated on: 9:36:58 7Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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