mirror of https://gitlab.com/QEF/q-e.git
1382 lines
46 KiB
Plaintext
1382 lines
46 KiB
Plaintext
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Program PWSCF v.6.5 starts on 22Apr2020 at 17:52:22
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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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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Reading Hubbard V parameters from the input...
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file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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
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1 1 0.00000000 V = 7.7500 0.0000 0.0000
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1 11 3.63074849 V = 0.7500 0.0000 0.0000
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1 19 3.63074849 V = 0.7500 0.0000 0.0000
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1 22 3.63074849 V = 0.7500 0.0000 0.0000
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1 43 3.63074849 V = 0.7500 0.0000 0.0000
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1 46 3.63074849 V = 0.7500 0.0000 0.0000
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1 54 3.63074849 V = 0.7500 0.0000 0.0000
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2 2 0.00000000 V = 0.0000 0.0000 0.0000
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2 57 3.63074849 V = 0.7500 0.0000 0.0000
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2 65 3.63074849 V = 0.7500 0.0000 0.0000
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2 89 3.63074849 V = 0.7500 0.0000 0.0000
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3 3 0.00000000 V = 0.0000 0.0000 0.0000
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3 69 3.63074849 V = 0.7500 0.0000 0.0000
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3 93 3.63074849 V = 0.7500 0.0000 0.0000
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3 101 3.63074849 V = 0.7500 0.0000 0.0000
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4 4 0.00000000 V = 0.0000 0.0000 0.0000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 755 381 121 10281 3671 677
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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../../pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: df65536841c871d28055fcb0059894d0
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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../../pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Co 17.00 59.00000 Co( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 1.00)
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
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3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
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k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
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k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 3671 G-vectors FFT dimensions: ( 30, 30, 30)
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Dynamical RAM for wfc: 0.11 MB
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Dynamical RAM for wfc (w. buffer): 0.56 MB
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Dynamical RAM for U proj.: 0.08 MB
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Dynamical RAM for U proj. (w. buff.): 0.38 MB
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Dynamical RAM for str. fact: 0.47 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.29 MB
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Dynamical RAM for qrad: 3.41 MB
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Dynamical RAM for rho,v,vnew: 2.56 MB
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Dynamical RAM for rhoin: 0.85 MB
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Dynamical RAM for rho*nmix: 2.51 MB
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Dynamical RAM for G-vectors: 0.62 MB
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Dynamical RAM for h,s,v(r/c): 0.19 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.45 MB
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Dynamical RAM for hpsi: 0.45 MB
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Dynamical RAM for spsi: 0.45 MB
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Dynamical RAM for wfcinit/wfcrot: 0.29 MB
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Dynamical RAM for addusdens: 29.49 MB
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Dynamical RAM for addusforce: 30.84 MB
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Dynamical RAM for addusstress: 31.53 MB
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Estimated static dynamical RAM per process > 15.75 MB
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Estimated max dynamical RAM per process > 47.29 MB
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Check: negative core charge= -0.001405
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Initial potential from superposition of free atoms
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starting charge 31.99493, renormalised to 32.00000
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--- in v_hubbard_extended ---
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Hubbard energy 0.5981
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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_nsg ---
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Atom: 1 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.700
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1.000 0.000 0.000 0.000 0.000
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0.700
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0.000 1.000 0.000 0.000 0.000
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0.700
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0.000 0.000 1.000 0.000 0.000
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0.700
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0.000 0.000 0.000 1.000 0.000
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0.700
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0.000 0.000 0.000 0.000 1.000
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occupation matrix before diagonalization:
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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 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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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 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.667
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1.000 0.000 0.000
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0.667
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0.000 1.000 0.000
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0.667
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0.000 0.000 1.000
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occupation matrix before diagonalization:
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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 1 Tr[ns(na)]= 7.0000000
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atom 2 Tr[ns(na)]= 4.0000000
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atom 3 Tr[ns(na)]= 4.0000000
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--- exit write_nsg ---
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Atomic wfc used for LDA+U Projector are NOT 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= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- enter write_nsg ---
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Atom: 1 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.331
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-0.000 0.735 0.375 0.257 0.503
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0.331
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0.000 0.375 -0.735 -0.503 0.257
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1.121
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-1.000 -0.000 -0.000 0.000 0.000
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1.133
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0.000 -0.141 -0.546 0.799 0.207
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1.133
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0.000 -0.546 0.141 -0.207 0.799
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occupation matrix before diagonalization:
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1.121 0.000 -0.000 0.000 0.000
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0.000 0.586 0.000 -0.000 -0.374
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-0.000 0.000 0.586 -0.374 0.000
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0.000 -0.000 -0.374 0.878 -0.000
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0.000 -0.374 0.000 -0.000 0.878
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Atom: 2 Spin: 1
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eigenvalues and eigenvectors of the occupation matrix:
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0.926
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-0.000 -0.971 -0.238
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0.926
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-0.000 -0.238 0.971
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0.940
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1.000 -0.000 0.000
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occupation matrix before diagonalization:
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0.940 -0.000 0.000
|
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-0.000 0.926 -0.000
|
|
0.000 -0.000 0.926
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.926
|
|
-0.000 -0.971 -0.238
|
|
0.926
|
|
-0.000 -0.238 0.971
|
|
0.940
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.940 -0.000 0.000
|
|
-0.000 0.926 -0.000
|
|
0.000 -0.000 0.926
|
|
atom 1 Tr[ns(na)]= 8.0977175
|
|
atom 2 Tr[ns(na)]= 5.5853515
|
|
atom 3 Tr[ns(na)]= 5.5853515
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.2572
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -365.39556630 Ry
|
|
estimated scf accuracy < 2.81310220 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.79E-03, avg # of iterations = 3.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
1.191
|
|
0.000 -0.924 -0.023 -0.010 -0.383
|
|
1.191
|
|
0.000 0.023 -0.924 -0.383 0.010
|
|
1.203
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.206
|
|
0.000 -0.116 -0.365 0.880 0.280
|
|
1.206
|
|
0.000 -0.365 0.116 -0.280 0.880
|
|
occupation matrix before diagonalization:
|
|
1.203 0.000 0.000 0.000 0.000
|
|
0.000 1.193 0.000 -0.000 -0.005
|
|
0.000 0.000 1.193 -0.005 -0.000
|
|
0.000 -0.000 -0.005 1.204 -0.000
|
|
0.000 -0.005 -0.000 -0.000 1.204
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.640
|
|
1.000 0.000 -0.000
|
|
0.671
|
|
-0.000 0.971 0.238
|
|
0.671
|
|
0.000 -0.238 0.971
|
|
occupation matrix before diagonalization:
|
|
0.640 -0.000 0.000
|
|
-0.000 0.671 -0.000
|
|
0.000 -0.000 0.671
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.640
|
|
1.000 0.000 -0.000
|
|
0.671
|
|
-0.000 0.971 0.239
|
|
0.671
|
|
0.000 -0.239 0.971
|
|
occupation matrix before diagonalization:
|
|
0.640 -0.000 0.000
|
|
-0.000 0.671 -0.000
|
|
0.000 -0.000 0.671
|
|
atom 1 Tr[ns(na)]= 11.9942481
|
|
atom 2 Tr[ns(na)]= 3.9629860
|
|
atom 3 Tr[ns(na)]= 3.9629860
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy 0.1829
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -364.77823778 Ry
|
|
estimated scf accuracy < 17.15929043 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.79E-03, avg # of iterations = 3.5
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.499
|
|
-0.000 0.713 0.401 0.282 0.501
|
|
0.499
|
|
0.000 0.401 -0.713 -0.501 0.282
|
|
1.184
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.186
|
|
0.000 -0.135 -0.558 0.795 0.193
|
|
1.186
|
|
0.000 -0.558 0.135 -0.193 0.795
|
|
occupation matrix before diagonalization:
|
|
1.184 0.000 0.000 0.000 0.000
|
|
0.000 0.726 0.000 -0.000 -0.323
|
|
0.000 0.000 0.726 -0.323 0.000
|
|
0.000 -0.000 -0.323 0.959 -0.000
|
|
0.000 -0.323 0.000 -0.000 0.959
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.882
|
|
-0.000 -0.971 -0.238
|
|
0.882
|
|
-0.000 -0.238 0.971
|
|
0.907
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.907 -0.000 0.000
|
|
-0.000 0.882 -0.000
|
|
0.000 -0.000 0.882
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.882
|
|
-0.000 -0.971 -0.238
|
|
0.882
|
|
-0.000 -0.238 0.971
|
|
0.907
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.907 -0.000 0.000
|
|
-0.000 0.882 -0.000
|
|
0.000 -0.000 0.882
|
|
atom 1 Tr[ns(na)]= 9.1099790
|
|
atom 2 Tr[ns(na)]= 5.3418549
|
|
atom 3 Tr[ns(na)]= 5.3418549
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1682
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -366.84786045 Ry
|
|
estimated scf accuracy < 0.13987609 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.37E-04, avg # of iterations = 2.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.519
|
|
0.000 -0.712 -0.403 -0.283 -0.500
|
|
0.519
|
|
-0.000 -0.403 0.712 0.500 -0.283
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.191
|
|
0.000 -0.135 -0.559 0.795 0.192
|
|
1.191
|
|
0.000 -0.559 0.135 -0.192 0.795
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.741 0.000 -0.000 -0.316
|
|
0.000 0.000 0.741 -0.316 0.000
|
|
0.000 -0.000 -0.316 0.969 -0.000
|
|
0.000 -0.316 0.000 -0.000 0.969
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.876
|
|
-0.000 -0.971 -0.238
|
|
0.876
|
|
-0.000 -0.238 0.971
|
|
0.899
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.899 -0.000 0.000
|
|
-0.000 0.876 -0.000
|
|
0.000 -0.000 0.876
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.876
|
|
-0.000 -0.971 -0.238
|
|
0.876
|
|
-0.000 -0.238 0.971
|
|
0.899
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.899 -0.000 0.000
|
|
-0.000 0.876 -0.000
|
|
0.000 -0.000 0.876
|
|
atom 1 Tr[ns(na)]= 9.2186798
|
|
atom 2 Tr[ns(na)]= 5.3029824
|
|
atom 3 Tr[ns(na)]= 5.3029824
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1813
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -366.85788971 Ry
|
|
estimated scf accuracy < 0.00683614 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-05, avg # of iterations = 2.8
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.538
|
|
-0.000 0.709 0.406 0.287 0.501
|
|
0.538
|
|
0.000 0.406 -0.709 -0.501 0.287
|
|
1.191
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.561 0.794 0.190
|
|
1.192
|
|
0.000 -0.561 0.134 -0.190 0.794
|
|
occupation matrix before diagonalization:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.756 0.000 -0.000 -0.308
|
|
0.000 0.000 0.756 -0.308 0.000
|
|
0.000 -0.000 -0.308 0.974 -0.000
|
|
0.000 -0.308 0.000 -0.000 0.974
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.871
|
|
-0.000 -0.971 -0.238
|
|
0.871
|
|
-0.000 -0.238 0.971
|
|
0.895
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.895 -0.000 0.000
|
|
-0.000 0.871 -0.000
|
|
0.000 -0.000 0.871
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.871
|
|
-0.000 -0.971 -0.239
|
|
0.871
|
|
-0.000 -0.239 0.971
|
|
0.895
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.895 -0.000 0.000
|
|
-0.000 0.871 -0.000
|
|
0.000 -0.000 0.871
|
|
atom 1 Tr[ns(na)]= 9.3002739
|
|
atom 2 Tr[ns(na)]= 5.2745997
|
|
atom 3 Tr[ns(na)]= 5.2745997
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1751
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -366.86021642 Ry
|
|
estimated scf accuracy < 0.00068709 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.15E-06, avg # of iterations = 2.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.538
|
|
-0.000 0.707 0.407 0.288 0.500
|
|
0.538
|
|
0.000 0.407 -0.707 -0.500 0.288
|
|
1.191
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.562 0.794 0.190
|
|
1.192
|
|
0.000 -0.562 0.134 -0.190 0.794
|
|
occupation matrix before diagonalization:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.756 0.000 -0.000 -0.308
|
|
0.000 0.000 0.756 -0.308 0.000
|
|
0.000 -0.000 -0.308 0.974 -0.000
|
|
0.000 -0.308 0.000 -0.000 0.974
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.871
|
|
-0.000 -0.971 -0.238
|
|
0.871
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.871 -0.000
|
|
0.000 -0.000 0.871
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.871
|
|
-0.000 -0.971 -0.238
|
|
0.871
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.871 -0.000
|
|
0.000 -0.000 0.871
|
|
atom 1 Tr[ns(na)]= 9.3017123
|
|
atom 2 Tr[ns(na)]= 5.2763147
|
|
atom 3 Tr[ns(na)]= 5.2763147
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1750
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -366.86031844 Ry
|
|
estimated scf accuracy < 0.00018801 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.88E-07, avg # of iterations = 2.8
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.537
|
|
-0.000 0.706 0.409 0.290 0.500
|
|
0.537
|
|
0.000 0.409 -0.706 -0.500 0.290
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.562 0.794 0.189
|
|
1.192
|
|
0.000 -0.562 0.134 -0.189 0.794
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.756 0.000 -0.000 -0.309
|
|
0.000 0.000 0.756 -0.309 0.000
|
|
0.000 -0.000 -0.309 0.973 -0.000
|
|
0.000 -0.309 0.000 -0.000 0.973
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2956972
|
|
atom 2 Tr[ns(na)]= 5.2780800
|
|
atom 3 Tr[ns(na)]= 5.2780800
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1758
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -366.86033342 Ry
|
|
estimated scf accuracy < 0.00001600 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.00E-08, avg # of iterations = 3.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.536
|
|
-0.000 0.705 0.410 0.291 0.500
|
|
0.536
|
|
0.000 0.410 -0.705 -0.500 0.291
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.563 0.793 0.189
|
|
1.192
|
|
0.000 -0.563 0.134 -0.189 0.793
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.756 0.000 -0.000 -0.309
|
|
0.000 0.000 0.756 -0.309 0.000
|
|
0.000 -0.000 -0.309 0.972 -0.000
|
|
0.000 -0.309 0.000 -0.000 0.972
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2927124
|
|
atom 2 Tr[ns(na)]= 5.2790763
|
|
atom 3 Tr[ns(na)]= 5.2790763
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1754
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -366.86033632 Ry
|
|
estimated scf accuracy < 0.00000125 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.90E-09, avg # of iterations = 3.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.536
|
|
-0.000 0.703 0.412 0.293 0.500
|
|
0.536
|
|
0.000 0.412 -0.703 -0.500 0.293
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.564 0.793 0.188
|
|
1.192
|
|
0.000 -0.564 0.134 -0.188 0.793
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.757 0.000 -0.000 -0.309
|
|
0.000 0.000 0.757 -0.309 0.000
|
|
0.000 -0.000 -0.309 0.972 -0.000
|
|
0.000 -0.309 0.000 -0.000 0.972
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2930348
|
|
atom 2 Tr[ns(na)]= 5.2789347
|
|
atom 3 Tr[ns(na)]= 5.2789347
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1758
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -366.86033789 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-09, avg # of iterations = 3.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.536
|
|
-0.000 0.703 0.411 0.293 0.500
|
|
0.536
|
|
0.000 0.411 -0.703 -0.500 0.293
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.564 0.793 0.189
|
|
1.192
|
|
0.000 -0.564 0.134 -0.189 0.793
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.757 0.000 -0.000 -0.310
|
|
0.000 0.000 0.757 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.971 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.971
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.239
|
|
0.872
|
|
-0.000 -0.239 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2927078
|
|
atom 2 Tr[ns(na)]= 5.2790697
|
|
atom 3 Tr[ns(na)]= 5.2790697
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1758
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -366.86033796 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.48E-11, avg # of iterations = 2.5
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.536
|
|
-0.000 0.703 0.412 0.293 0.500
|
|
0.536
|
|
0.000 0.412 -0.703 -0.500 0.293
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.564 0.793 0.188
|
|
1.192
|
|
0.000 -0.564 0.134 -0.188 0.793
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.757 0.000 -0.000 -0.310
|
|
0.000 0.000 0.757 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.971 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.971
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.239
|
|
0.872
|
|
-0.000 -0.239 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2928223
|
|
atom 2 Tr[ns(na)]= 5.2790285
|
|
atom 3 Tr[ns(na)]= 5.2790285
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1758
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -366.86033796 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-12, avg # of iterations = 3.2
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.536
|
|
-0.000 0.703 0.411 0.293 0.500
|
|
0.536
|
|
0.000 0.411 -0.703 -0.500 0.293
|
|
1.190
|
|
-1.000 -0.000 -0.000 0.000 0.000
|
|
1.192
|
|
0.000 -0.134 -0.564 0.793 0.188
|
|
1.192
|
|
0.000 -0.564 0.134 -0.188 0.793
|
|
occupation matrix before diagonalization:
|
|
1.190 0.000 0.000 0.000 0.000
|
|
0.000 0.757 0.000 -0.000 -0.310
|
|
0.000 0.000 0.757 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.971 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.971
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.238
|
|
0.872
|
|
-0.000 -0.238 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.872
|
|
-0.000 -0.971 -0.239
|
|
0.872
|
|
-0.000 -0.239 0.971
|
|
0.896
|
|
1.000 -0.000 0.000
|
|
occupation matrix before diagonalization:
|
|
0.896 -0.000 0.000
|
|
-0.000 0.872 -0.000
|
|
0.000 -0.000 0.872
|
|
atom 1 Tr[ns(na)]= 9.2928286
|
|
atom 2 Tr[ns(na)]= 5.2790270
|
|
atom 3 Tr[ns(na)]= 5.2790270
|
|
--- exit write_nsg ---
|
|
--- in v_hubbard_extended ---
|
|
Hubbard energy -0.1758
|
|
-----------------------------
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 477 PWs) bands (ev):
|
|
|
|
-88.7532 -45.2720 -44.1103 -44.1103 -33.7496 -9.4574 -7.6830 0.5874
|
|
3.5214 3.5214 6.6807 6.6807 8.1441 8.8604 9.1865 9.1865
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 460 PWs) bands (ev):
|
|
|
|
-88.7401 -44.2864 -43.5888 -43.4486 -33.6820 -7.9266 -7.6572 0.5492
|
|
3.4530 4.6523 5.5256 6.9270 7.0721 7.6825 7.7349 8.4836
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.8804-0.5083-0.3528 ( 450 PWs) bands (ev):
|
|
|
|
-88.7315 -43.8292 -43.2367 -42.6127 -33.6926 -7.8012 -7.7687 0.5847
|
|
4.0841 4.7633 4.9595 7.0502 7.5283 7.7567 7.7950 8.1839
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 464 PWs) bands (ev):
|
|
|
|
-88.7451 -44.2083 -44.2083 -42.9078 -33.7134 -9.3933 -7.8411 1.6980
|
|
3.5403 3.5403 6.7604 6.7604 7.6538 8.9594 9.1440 9.1440
|
|
|
|
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): 9.1865
|
|
|
|
! total energy = -366.86033797 Ry
|
|
estimated scf accuracy < 3.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -242.41652696 Ry
|
|
hartree contribution = 137.40811338 Ry
|
|
xc contribution = -50.61427861 Ry
|
|
ewald contribution = -211.06189320 Ry
|
|
Hubbard energy = -0.17575258 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.01487623
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.01487623
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.80215002
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.80215002
|
|
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000000 -19.35517929
|
|
atom 3 type 2 force = -0.00000000 0.00000000 19.35517929
|
|
atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 18.59725726
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -18.59725726
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 -0.02172134
|
|
atom 3 type 2 force = -0.00000000 0.00000000 0.02172134
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 -0.00762473
|
|
atom 3 type 2 force = -0.00000000 0.00000000 0.00762473
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000569
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000569
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.021038 Total SCF correction = 0.000008
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -12842.29
|
|
-0.08624817 -0.00000000 0.00000000 -12687.54 -0.00 0.00
|
|
0.00000000 -0.08624817 -0.00000000 0.00 -12687.54 -0.00
|
|
-0.00000000 -0.00000000 -0.08940405 -0.00 -0.00 -13151.79
|
|
|
|
kinetic stress (kbar) 52538.43 -0.00 0.00
|
|
0.00 52538.43 0.00
|
|
0.00 0.00 52630.85
|
|
|
|
local stress (kbar) -87000.14 0.00 -0.00
|
|
0.00 -87000.14 0.00
|
|
-0.00 0.00 40321.95
|
|
|
|
nonloc. stress (kbar) 7783.32 0.00 -0.00
|
|
0.00 7783.32 0.00
|
|
-0.00 0.00 7688.46
|
|
|
|
hartree stress (kbar) 50299.82 0.00 0.00
|
|
0.00 50299.82 0.00
|
|
0.00 0.00 -7497.00
|
|
|
|
exc-cor stress (kbar) -7415.41 -0.00 -0.00
|
|
-0.00 -7415.41 -0.00
|
|
-0.00 -0.00 -7420.98
|
|
|
|
corecor stress (kbar) -2784.91 0.00 -0.00
|
|
0.00 -2784.91 0.00
|
|
-0.00 0.00 -2776.88
|
|
|
|
ewald stress (kbar) -24360.62 0.00 -0.00
|
|
0.00 -24360.62 0.00
|
|
-0.00 0.00 -94286.45
|
|
|
|
hubbard stress (kbar) -1748.03 0.00 0.00
|
|
0.00 -1748.03 -0.00
|
|
0.00 -0.00 -1811.75
|
|
|
|
DFT-D stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file ./LiCoO2.save/
|
|
|
|
init_run : 0.63s CPU 0.64s WALL ( 1 calls)
|
|
electrons : 2.44s CPU 2.46s WALL ( 1 calls)
|
|
forces : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
stress : 0.34s CPU 0.34s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.51s CPU 0.51s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.22s CPU 1.23s WALL ( 12 calls)
|
|
sum_band : 0.55s CPU 0.56s WALL ( 12 calls)
|
|
v_of_rho : 0.42s CPU 0.42s WALL ( 13 calls)
|
|
v_h : 0.02s CPU 0.01s WALL ( 13 calls)
|
|
v_xc : 0.46s CPU 0.47s WALL ( 15 calls)
|
|
newd : 0.24s CPU 0.25s WALL ( 13 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.03s WALL ( 120 calls)
|
|
cegterg : 1.15s CPU 1.17s WALL ( 48 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
sum_band:loo : 0.20s CPU 0.20s WALL ( 12 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
sum_band:ini : 0.00s CPU 0.01s WALL ( 48 calls)
|
|
sum_band:cal : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
addusdens : 0.33s CPU 0.33s WALL ( 12 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
addusd:dgemm : 0.10s CPU 0.10s WALL ( 36 calls)
|
|
addusd:qvan2 : 0.21s CPU 0.20s WALL ( 36 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 179 calls)
|
|
cegterg:over : 0.03s CPU 0.02s WALL ( 131 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 131 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
h_psi : 1.03s CPU 1.07s WALL ( 183 calls)
|
|
s_psi : 0.02s CPU 0.01s WALL ( 195 calls)
|
|
g_psi : 0.01s CPU 0.00s WALL ( 131 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 183 calls)
|
|
vloc_psi : 0.94s CPU 0.97s WALL ( 183 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 183 calls)
|
|
vhpsi : 0.06s CPU 0.07s WALL ( 183 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.04s WALL ( 1114 calls)
|
|
fft : 0.16s CPU 0.15s WALL ( 192 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 25 calls)
|
|
fftw : 1.00s CPU 1.00s WALL ( 5012 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_nsg : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
vhpsi : 0.06s CPU 0.07s WALL ( 183 calls)
|
|
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
|
|
PWSCF : 4.26s CPU 4.30s WALL
|
|
|
|
|
|
This run was terminated on: 17:52:26 22Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|