mirror of https://gitlab.com/QEF/q-e.git
2271 lines
80 KiB
Plaintext
2271 lines
80 KiB
Plaintext
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Program PWSCF v.7.0 starts on 24May2022 at 15:33:39
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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35307 MiB available memory on the printing compute node when the environment starts
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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) = 4
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file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
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First shells distances (in Bohr):
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shell: 1 0.000000
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shell: 2 3.630748
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shell: 3 5.321586
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shell: 4 5.388078
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shell: 5 6.442175
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shell: 6 6.917913
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shell: 7 7.573022
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i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan
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1 1 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
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1 2 6.91791251 V = 0.8000 0.0000 0.0000 0.0000
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1 7 6.91791251 V = 0.8000 0.0000 0.0000 0.0000
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2 1 6.91791251 V = 0.8000 0.0000 0.0000 0.0000
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2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
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3 3 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
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3 105 6.91791251 V = 0.8000 0.0000 0.0000 0.0000
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4 4 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1517 755 229 29271 10281 1749
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Using Slab Decomposition
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 400.0000 Ry
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scf convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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Hubbard projectors: ortho-atomic
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Hubbard parameters of DFT+U+V (Dudarev formulation) in eV:
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Internal variables: lda_plus_u = T, lda_plus_u_kind = 2
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celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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/scratch/timrov/QE_gitlab/tmp10/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: df65536841c871d28055fcb0059894d0
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/scratch/timrov/QE_gitlab/tmp10/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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/scratch/timrov/QE_gitlab/tmp10/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Co 17.00 59.00000 Co( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 1.00)
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
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3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
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k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
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k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
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k( 3) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
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Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Dynamical RAM for wfc: 0.32 MB
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Dynamical RAM for wfc (w. buffer): 1.58 MB
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Dynamical RAM for U proj.: 0.22 MB
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Dynamical RAM for U proj. (w. buff.): 1.09 MB
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Dynamical RAM for str. fact: 1.34 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.83 MB
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Dynamical RAM for qrad: 4.82 MB
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Dynamical RAM for rho,v,vnew: 6.28 MB
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Dynamical RAM for rhoin: 2.09 MB
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Dynamical RAM for rho*nmix: 7.15 MB
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Dynamical RAM for G-vectors: 1.75 MB
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Dynamical RAM for h,s,v(r/c): 0.05 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.63 MB
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Dynamical RAM for hpsi: 0.63 MB
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Dynamical RAM for spsi: 0.63 MB
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Dynamical RAM for wfcinit/wfcrot: 0.80 MB
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Dynamical RAM for addusdens: 83.97 MB
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Estimated static dynamical RAM per process > 29.81 MB
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Estimated max dynamical RAM per process > 120.93 MB
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Check: negative core charge= -0.000097
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Initial potential from superposition of free atoms
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starting charge 31.9949, renormalised to 32.0000
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HUBBARD ENERGY = 0.3859 (Ry)
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STARTING HUBBARD OCCUPATIONS:
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=================== HUBBARD OCCUPATIONS ===================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] = 7.00000
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eigenvalues:
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0.700 0.700 0.700 0.700 0.700
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eigenvectors (columns):
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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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occupation matrix ns (before diag.):
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0.700 0.000 0.000 0.000 0.000
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0.000 0.700 0.000 0.000 0.000
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0.000 0.000 0.700 0.000 0.000
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0.000 0.000 0.000 0.700 0.000
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0.000 0.000 0.000 0.000 0.700
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------------------------ ATOM 2 ------------------------
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Tr[ns( 2)] = 4.00000
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eigenvalues:
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0.667 0.667 0.667
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eigenvectors (columns):
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1.000 0.000 0.000
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0.000 1.000 0.000
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0.000 0.000 1.000
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occupation matrix ns (before diag.):
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0.667 0.000 0.000
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0.000 0.667 0.000
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0.000 0.000 0.667
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------------------------ ATOM 3 ------------------------
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Tr[ns( 3)] = 4.00000
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eigenvalues:
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0.667 0.667 0.667
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eigenvectors (columns):
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1.000 0.000 0.000
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0.000 1.000 0.000
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0.000 0.000 1.000
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occupation matrix ns (before diag.):
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0.667 0.000 0.000
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0.000 0.667 0.000
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0.000 0.000 0.667
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Number of occupied Hubbard levels = 15.0000
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Atomic wfc used for Hubbard projectors are orthogonalized
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Starting wfcs are 20 randomized atomic wfcs
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total cpu time spent up to now is 1.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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193 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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35247 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 2.0
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=================== HUBBARD OCCUPATIONS ===================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] = 7.22616
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eigenvalues:
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0.343 0.343 0.974 0.974 0.980
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eigenvectors (columns):
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-0.000 -0.000 -0.000 -0.000 1.000
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0.674 -0.429 -0.146 -0.583 -0.000
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0.429 0.674 -0.583 0.146 -0.000
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0.323 0.507 0.775 -0.194 0.000
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0.507 -0.323 0.194 0.775 0.000
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occupation matrix ns (before diag.):
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0.980 0.000 0.000 0.000 0.000
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0.000 0.571 0.000 -0.000 -0.303
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0.000 0.000 0.571 -0.303 0.000
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0.000 -0.000 -0.303 0.746 -0.000
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0.000 -0.303 0.000 -0.000 0.746
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------------------------ ATOM 2 ------------------------
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Tr[ns( 2)] = 5.25165
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eigenvalues:
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0.864 0.864 0.897
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eigenvectors (columns):
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-0.000 -0.000 1.000
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-0.971 -0.238 -0.000
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-0.238 0.971 0.000
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occupation matrix ns (before diag.):
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0.897 -0.000 0.000
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-0.000 0.864 -0.000
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0.000 -0.000 0.864
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.25165
|
|
eigenvalues:
|
|
0.864 0.864 0.897
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.897 -0.000 0.000
|
|
-0.000 0.864 -0.000
|
|
0.000 -0.000 0.864
|
|
|
|
Number of occupied Hubbard levels = 17.7295
|
|
|
|
HUBBARD ENERGY = 0.2871 (Ry)
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -372.95569027 Ry
|
|
estimated scf accuracy < 0.59812361 Ry
|
|
|
|
iteration # 2 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
236 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35218 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.87E-03, avg # of iterations = 7.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 8.56580
|
|
eigenvalues:
|
|
0.656 0.656 0.990 0.991 0.991
|
|
eigenvectors (columns):
|
|
-0.000 0.000 -1.000 0.000 0.000
|
|
0.637 0.461 -0.000 -0.138 -0.602
|
|
0.461 -0.637 -0.000 -0.602 0.138
|
|
0.362 -0.500 0.000 0.767 -0.175
|
|
0.500 0.362 0.000 0.175 0.767
|
|
occupation matrix ns (before diag.):
|
|
0.990 0.000 0.000 0.000 0.000
|
|
0.000 0.784 0.000 -0.000 -0.163
|
|
0.000 0.000 0.784 -0.163 0.000
|
|
0.000 -0.000 -0.163 0.863 -0.000
|
|
0.000 -0.163 0.000 -0.000 0.863
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 4.41677
|
|
eigenvalues:
|
|
0.717 0.717 0.775
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.775 -0.000 0.000
|
|
-0.000 0.717 -0.000
|
|
0.000 -0.000 0.717
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 4.41677
|
|
eigenvalues:
|
|
0.717 0.717 0.775
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.775 -0.000 0.000
|
|
-0.000 0.717 -0.000
|
|
0.000 -0.000 0.717
|
|
|
|
Number of occupied Hubbard levels = 17.3993
|
|
|
|
HUBBARD ENERGY = 0.2698 (Ry)
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -372.71040133 Ry
|
|
estimated scf accuracy < 2.17833863 Ry
|
|
|
|
iteration # 3 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
237 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35217 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.87E-03, avg # of iterations = 5.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.06945
|
|
eigenvalues:
|
|
0.295 0.295 0.981 0.982 0.982
|
|
eigenvectors (columns):
|
|
0.000 -0.000 -1.000 0.000 0.000
|
|
-0.666 -0.438 -0.000 -0.144 -0.587
|
|
-0.438 0.666 -0.000 -0.587 0.144
|
|
-0.332 0.505 0.000 0.774 -0.189
|
|
-0.505 -0.332 0.000 0.189 0.774
|
|
occupation matrix ns (before diag.):
|
|
0.981 0.000 -0.000 0.000 0.000
|
|
0.000 0.545 0.000 -0.000 -0.331
|
|
-0.000 0.000 0.545 -0.331 0.000
|
|
0.000 -0.000 -0.331 0.731 -0.000
|
|
0.000 -0.331 0.000 -0.000 0.731
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.22431
|
|
eigenvalues:
|
|
0.863 0.863 0.887
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.887 -0.000 0.000
|
|
-0.000 0.863 -0.000
|
|
0.000 -0.000 0.863
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.22431
|
|
eigenvalues:
|
|
0.863 0.863 0.887
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.887 -0.000 0.000
|
|
-0.000 0.863 -0.000
|
|
0.000 -0.000 0.863
|
|
|
|
Number of occupied Hubbard levels = 17.5181
|
|
|
|
HUBBARD ENERGY = 0.2323 (Ry)
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -373.14741048 Ry
|
|
estimated scf accuracy < 0.40275036 Ry
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
237 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35217 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.26E-03, avg # of iterations = 2.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.12363
|
|
eigenvalues:
|
|
0.302 0.302 0.986 0.986 0.986
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.666 0.438 -0.143 -0.587 -0.000
|
|
-0.438 -0.666 -0.587 0.143 -0.000
|
|
-0.332 -0.505 0.774 -0.189 0.000
|
|
-0.505 0.332 0.189 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.986 0.000 -0.000 0.000 0.000
|
|
0.000 0.551 0.000 -0.000 -0.329
|
|
-0.000 0.000 0.551 -0.329 0.000
|
|
0.000 -0.000 -0.329 0.736 -0.000
|
|
0.000 -0.329 0.000 -0.000 0.736
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.22606
|
|
eigenvalues:
|
|
0.862 0.862 0.888
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.888 -0.000 0.000
|
|
-0.000 0.862 -0.000
|
|
0.000 -0.000 0.862
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.22606
|
|
eigenvalues:
|
|
0.862 0.862 0.888
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.888 -0.000 0.000
|
|
-0.000 0.862 -0.000
|
|
0.000 -0.000 0.862
|
|
|
|
Number of occupied Hubbard levels = 17.5758
|
|
|
|
HUBBARD ENERGY = 0.1832 (Ry)
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -373.13128922 Ry
|
|
estimated scf accuracy < 0.16899785 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
238 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35217 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 5.28E-04, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.56104
|
|
eigenvalues:
|
|
0.403 0.403 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.660 -0.444 0.141 -0.589 0.000
|
|
0.444 0.660 0.589 0.141 0.000
|
|
0.338 0.502 -0.774 -0.186 -0.000
|
|
0.502 -0.338 -0.186 0.774 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.619 0.000 -0.000 -0.283
|
|
0.000 0.000 0.619 -0.283 0.000
|
|
0.000 -0.000 -0.283 0.776 -0.000
|
|
0.000 -0.283 0.000 -0.000 0.776
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.00176
|
|
eigenvalues:
|
|
0.822 0.822 0.857
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.857 -0.000 0.000
|
|
-0.000 0.822 -0.000
|
|
0.000 -0.000 0.822
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.00176
|
|
eigenvalues:
|
|
0.822 0.822 0.857
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.857 -0.000 0.000
|
|
-0.000 0.822 -0.000
|
|
0.000 -0.000 0.822
|
|
|
|
Number of occupied Hubbard levels = 17.5646
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -373.17175268 Ry
|
|
estimated scf accuracy < 0.03283851 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
238 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35216 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.03E-04, avg # of iterations = 1.5
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.54443
|
|
eigenvalues:
|
|
0.400 0.400 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.660 -0.444 0.141 -0.589 0.000
|
|
0.444 0.660 0.589 0.141 0.000
|
|
0.338 0.502 -0.774 -0.185 -0.000
|
|
0.502 -0.338 -0.185 0.774 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.617 0.000 -0.000 -0.285
|
|
0.000 0.000 0.617 -0.285 0.000
|
|
0.000 -0.000 -0.285 0.774 -0.000
|
|
0.000 -0.285 0.000 -0.000 0.774
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.00850
|
|
eigenvalues:
|
|
0.823 0.823 0.858
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.858 -0.000 0.000
|
|
-0.000 0.823 -0.000
|
|
0.000 -0.000 0.823
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.00850
|
|
eigenvalues:
|
|
0.823 0.823 0.858
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.858 -0.000 0.000
|
|
-0.000 0.823 -0.000
|
|
0.000 -0.000 0.823
|
|
|
|
Number of occupied Hubbard levels = 17.5614
|
|
|
|
HUBBARD ENERGY = 0.1825 (Ry)
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -373.17202926 Ry
|
|
estimated scf accuracy < 0.01459892 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
238 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35216 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.56E-05, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42582
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.662 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.662 -0.588 0.141 -0.000
|
|
-0.336 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.336 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.598 0.000 -0.000 -0.299
|
|
0.000 0.000 0.598 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.763 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.763
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06823
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06823
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5623
|
|
|
|
HUBBARD ENERGY = 0.1820 (Ry)
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -373.17505769 Ry
|
|
estimated scf accuracy < 0.00008948 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.80E-07, avg # of iterations = 9.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.40770
|
|
eigenvalues:
|
|
0.366 0.366 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.594 0.000 -0.000 -0.301
|
|
0.000 0.000 0.594 -0.301 0.000
|
|
0.000 -0.000 -0.301 0.762 -0.000
|
|
0.000 -0.301 0.000 -0.000 0.762
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.07713
|
|
eigenvalues:
|
|
0.834 0.834 0.871
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.871 -0.000 0.000
|
|
-0.000 0.834 -0.000
|
|
0.000 -0.000 0.834
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.07713
|
|
eigenvalues:
|
|
0.834 0.834 0.871
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.871 -0.000 0.000
|
|
-0.000 0.834 -0.000
|
|
0.000 -0.000 0.834
|
|
|
|
Number of occupied Hubbard levels = 17.5620
|
|
|
|
HUBBARD ENERGY = 0.1818 (Ry)
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -373.17521463 Ry
|
|
estimated scf accuracy < 0.00062375 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35215 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.80E-07, avg # of iterations = 2.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.40874
|
|
eigenvalues:
|
|
0.366 0.366 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.594 0.000 -0.000 -0.301
|
|
0.000 0.000 0.594 -0.301 0.000
|
|
0.000 -0.000 -0.301 0.762 -0.000
|
|
0.000 -0.301 0.000 -0.000 0.762
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.07593
|
|
eigenvalues:
|
|
0.834 0.834 0.871
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.871 -0.000 0.000
|
|
-0.000 0.834 -0.000
|
|
0.000 -0.000 0.834
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.07593
|
|
eigenvalues:
|
|
0.834 0.834 0.871
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.871 -0.000 0.000
|
|
-0.000 0.834 -0.000
|
|
0.000 -0.000 0.834
|
|
|
|
Number of occupied Hubbard levels = 17.5606
|
|
|
|
HUBBARD ENERGY = 0.1816 (Ry)
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -373.17519410 Ry
|
|
estimated scf accuracy < 0.00038670 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.80E-07, avg # of iterations = 4.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.41738
|
|
eigenvalues:
|
|
0.368 0.368 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.336 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.336 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.596 0.000 -0.000 -0.300
|
|
0.000 0.000 0.596 -0.300 0.000
|
|
0.000 -0.000 -0.300 0.763 -0.000
|
|
0.000 -0.300 0.000 -0.000 0.763
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.07126
|
|
eigenvalues:
|
|
0.833 0.833 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.833 -0.000
|
|
0.000 -0.000 0.833
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.07126
|
|
eigenvalues:
|
|
0.833 0.833 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.833 -0.000
|
|
0.000 -0.000 0.833
|
|
|
|
Number of occupied Hubbard levels = 17.5599
|
|
|
|
HUBBARD ENERGY = 0.1816 (Ry)
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -373.17520092 Ry
|
|
estimated scf accuracy < 0.00008860 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.77E-07, avg # of iterations = 1.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.41806
|
|
eigenvalues:
|
|
0.368 0.368 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.336 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.336 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.596 0.000 -0.000 -0.300
|
|
0.000 0.000 0.596 -0.300 0.000
|
|
0.000 -0.000 -0.300 0.763 -0.000
|
|
0.000 -0.300 0.000 -0.000 0.763
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.07096
|
|
eigenvalues:
|
|
0.833 0.833 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.833 -0.000
|
|
0.000 -0.000 0.833
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.07096
|
|
eigenvalues:
|
|
0.833 0.833 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.833 -0.000
|
|
0.000 -0.000 0.833
|
|
|
|
Number of occupied Hubbard levels = 17.5600
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -373.17519724 Ry
|
|
estimated scf accuracy < 0.00005643 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.76E-07, avg # of iterations = 3.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42081
|
|
eigenvalues:
|
|
0.369 0.369 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.662 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.662 -0.588 0.141 -0.000
|
|
-0.336 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.336 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.596 0.000 -0.000 -0.299
|
|
0.000 0.000 0.596 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.763 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.763
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06948
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06948
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5598
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -373.17519946 Ry
|
|
estimated scf accuracy < 0.00001552 Ry
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.85E-08, avg # of iterations = 4.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42341
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06810
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06810
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
total energy = -373.17520196 Ry
|
|
estimated scf accuracy < 0.00000122 Ry
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.81E-09, avg # of iterations = 5.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42395
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06774
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06774
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -373.17520262 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
iteration # 15 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.46E-09, avg # of iterations = 2.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42379
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.664 0.440 -0.141 -0.588 -0.000
|
|
-0.440 -0.664 -0.588 0.141 -0.000
|
|
-0.334 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.334 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06781
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06781
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
total energy = -373.17520232 Ry
|
|
estimated scf accuracy < 0.00000111 Ry
|
|
|
|
iteration # 16 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.46E-09, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42420
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.142 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.142 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06764
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06764
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5595
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 11.9 secs
|
|
|
|
total energy = -373.17520259 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 17 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 8.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42319
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06821
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06821
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
total energy = -373.17520305 Ry
|
|
estimated scf accuracy < 0.00000254 Ry
|
|
|
|
iteration # 18 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35215 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42281
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06842
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06842
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
total energy = -373.17520289 Ry
|
|
estimated scf accuracy < 0.00000447 Ry
|
|
|
|
iteration # 19 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35215 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42298
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06832
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06832
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -373.17520315 Ry
|
|
estimated scf accuracy < 0.00000343 Ry
|
|
|
|
iteration # 20 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35215 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42266
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06849
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06849
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1815 (Ry)
|
|
|
|
total cpu time spent up to now is 14.8 secs
|
|
|
|
total energy = -373.17520294 Ry
|
|
estimated scf accuracy < 0.00000535 Ry
|
|
|
|
iteration # 21 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 4.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42288
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.142 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.142 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06837
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06837
|
|
eigenvalues:
|
|
0.832 0.832 0.870
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.870 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5596
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -373.17520224 Ry
|
|
estimated scf accuracy < 0.00000404 Ry
|
|
|
|
iteration # 22 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 7.5
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42399
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.664 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.664 -0.588 0.141 -0.000
|
|
-0.334 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.334 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06776
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06776
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5595
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -373.17520244 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 23 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.44E-10, avg # of iterations = 4.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42428
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.664 0.441 -0.141 -0.588 -0.000
|
|
-0.441 -0.664 -0.588 0.141 -0.000
|
|
-0.334 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.334 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06759
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06759
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5595
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 17.1 secs
|
|
|
|
total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 24 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35215 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.94E-11, avg # of iterations = 4.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42442
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.142 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.142 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06751
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06751
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 17.7 secs
|
|
|
|
total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
iteration # 25 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.43E-11, avg # of iterations = 2.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42440
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.335 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06752
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.239 -0.000
|
|
-0.239 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06752
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 9.6E-10 Ry
|
|
|
|
iteration # 26 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.99E-12, avg # of iterations = 5.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42433
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.441 -0.142 -0.588 -0.000
|
|
-0.441 -0.663 -0.588 0.142 -0.000
|
|
-0.335 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.335 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06756
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06756
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 19.1 secs
|
|
|
|
total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 27 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.99E-12, avg # of iterations = 3.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42434
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.664 0.440 -0.141 -0.588 -0.000
|
|
-0.440 -0.664 -0.588 0.141 -0.000
|
|
-0.334 -0.504 0.774 -0.186 0.000
|
|
-0.504 0.334 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06755
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06755
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
iteration # 28 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
239 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
35214 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.99E-12, avg # of iterations = 3.5
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.42437
|
|
eigenvalues:
|
|
0.370 0.370 0.991 0.991 0.991
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.663 0.442 -0.141 -0.588 -0.000
|
|
-0.442 -0.663 -0.588 0.141 -0.000
|
|
-0.336 -0.503 0.774 -0.186 0.000
|
|
-0.503 0.336 0.186 0.774 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.991 0.000 0.000 0.000 0.000
|
|
0.000 0.597 0.000 -0.000 -0.299
|
|
0.000 0.000 0.597 -0.299 0.000
|
|
0.000 -0.000 -0.299 0.764 -0.000
|
|
0.000 -0.299 0.000 -0.000 0.764
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] = 5.06753
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
------------------------ ATOM 3 ------------------------
|
|
Tr[ns( 3)] = 5.06753
|
|
eigenvalues:
|
|
0.832 0.832 0.869
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 1.000
|
|
-0.971 -0.238 -0.000
|
|
-0.238 0.971 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.869 -0.000 0.000
|
|
-0.000 0.832 -0.000
|
|
0.000 -0.000 0.832
|
|
|
|
Number of occupied Hubbard levels = 17.5594
|
|
|
|
HUBBARD ENERGY = 0.1814 (Ry)
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
|
|
|
-84.0952 -47.5245 -47.5245 -47.4204 -33.4228 -9.3292 -7.5441 3.0861
|
|
5.3757 5.3757 7.6002 7.6002 8.5447 8.6803 8.6803 8.7302
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
|
|
|
|
-84.0874 -47.6029 -47.5430 -47.4081 -33.3830 -7.6386 -7.5372 2.8760
|
|
4.9990 5.0222 5.7575 7.1403 7.3567 7.9757 8.0736 8.6200
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
|
|
|
|
-84.0872 -47.6025 -47.5433 -47.4068 -33.3842 -7.6611 -7.5034 2.7864
|
|
4.2750 5.8688 5.9187 7.0977 7.2773 8.0124 8.0863 8.5150
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
|
|
|
-84.0947 -47.5248 -47.5248 -47.4191 -33.4216 -9.1995 -7.7608 3.8951
|
|
5.3929 5.3929 6.9912 7.6313 7.6313 8.6056 8.6056 9.1031
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): 9.1031
|
|
|
|
! total energy = -373.17520246 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -253.25318598 Ry
|
|
hartree contribution = 142.35172250 Ry
|
|
xc contribution = -51.39327570 Ry
|
|
ewald contribution = -211.06189316 Ry
|
|
Hubbard energy = 0.18142989 Ry
|
|
|
|
convergence has been achieved in 28 iterations
|
|
|
|
Writing all to output data dir /scratch/timrov/QE_gitlab/tmp10/q-e/tempdir/LiCoO2.save/
|
|
|
|
init_run : 1.13s CPU 1.26s WALL ( 1 calls)
|
|
electrons : 17.43s CPU 18.87s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.14s CPU 0.15s WALL ( 4 calls)
|
|
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
|
|
hinit0 : 0.76s CPU 0.84s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 10.17s CPU 10.23s WALL ( 28 calls)
|
|
sum_band : 3.68s CPU 4.33s WALL ( 28 calls)
|
|
v_of_rho : 1.92s CPU 1.94s WALL ( 29 calls)
|
|
v_h : 0.06s CPU 0.06s WALL ( 29 calls)
|
|
v_xc : 1.86s CPU 1.87s WALL ( 29 calls)
|
|
newd : 1.50s CPU 2.26s WALL ( 29 calls)
|
|
mix_rho : 0.16s CPU 0.16s WALL ( 28 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.09s CPU 0.09s WALL ( 232 calls)
|
|
init_us_2:cp : 0.09s CPU 0.09s WALL ( 232 calls)
|
|
cegterg : 9.89s CPU 9.94s WALL ( 112 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
sum_band:loo : 1.67s CPU 1.68s WALL ( 28 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 112 calls)
|
|
sum_band:ini : 0.04s CPU 0.04s WALL ( 112 calls)
|
|
sum_band:cal : 0.02s CPU 0.02s WALL ( 112 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 112 calls)
|
|
addusdens : 1.85s CPU 2.49s WALL ( 28 calls)
|
|
addusd:skk : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
addusd:dgemm : 0.39s CPU 0.93s WALL ( 84 calls)
|
|
addusd:qvan2 : 1.23s CPU 1.23s WALL ( 84 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.14s CPU 0.16s WALL ( 610 calls)
|
|
cegterg:over : 0.08s CPU 0.08s WALL ( 498 calls)
|
|
cegterg:upda : 0.05s CPU 0.05s WALL ( 498 calls)
|
|
cegterg:last : 0.09s CPU 0.10s WALL ( 289 calls)
|
|
h_psi : 9.50s CPU 9.53s WALL ( 614 calls)
|
|
s_psi : 0.07s CPU 0.07s WALL ( 618 calls)
|
|
g_psi : 0.03s CPU 0.03s WALL ( 498 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.08s CPU 0.08s WALL ( 614 calls)
|
|
vloc_psi : 9.11s CPU 9.13s WALL ( 614 calls)
|
|
add_vuspsi : 0.07s CPU 0.07s WALL ( 614 calls)
|
|
vhpsi : 0.23s CPU 0.23s WALL ( 614 calls)
|
|
|
|
General routines
|
|
calbec : 0.13s CPU 0.13s WALL ( 1456 calls)
|
|
fft : 0.61s CPU 0.69s WALL ( 375 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 57 calls)
|
|
fftw : 9.61s CPU 9.64s WALL ( 12552 calls)
|
|
interpolate : 0.08s CPU 0.09s WALL ( 29 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 110 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_nsg : 0.02s CPU 0.02s WALL ( 28 calls)
|
|
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
vhpsi : 0.23s CPU 0.23s WALL ( 614 calls)
|
|
|
|
PWSCF : 18.68s CPU 20.30s WALL
|
|
|
|
|
|
This run was terminated on: 15:33:59 24May2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|