mirror of https://gitlab.com/QEF/q-e.git
1039 lines
37 KiB
Plaintext
1039 lines
37 KiB
Plaintext
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Program PWSCF v.6.5 starts on 22Apr2020 at 18:30: 7
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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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file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 755 381 121 10281 3671 677
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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../../pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: df65536841c871d28055fcb0059894d0
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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../../pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Co 17.00 59.00000 Co( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 1.00)
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Co 2 7.7500 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
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3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
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k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
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k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 3671 G-vectors FFT dimensions: ( 30, 30, 30)
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Dynamical RAM for wfc: 0.11 MB
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Dynamical RAM for wfc (w. buffer): 0.56 MB
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Dynamical RAM for U proj.: 0.03 MB
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Dynamical RAM for U proj. (w. buff.): 0.17 MB
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Dynamical RAM for str. fact: 0.47 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.29 MB
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Dynamical RAM for qrad: 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 > 15.54 MB
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Estimated max dynamical RAM per process > 47.08 MB
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Check: negative core charge= -0.001405
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Initial potential from superposition of free atoms
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starting charge 31.99493, renormalised to 32.00000
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--- in v_hubbard ---
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Hubbard energy 0.5981
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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_ns ---
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LDA+U parameters:
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U( 1) = 7.75000000
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atom 1 Tr[ns(na)] = 7.00000
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eigenvalues:
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0.700 0.700 0.700 0.700 0.700
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.700 0.000 0.000 0.000 0.000
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0.000 0.700 0.000 0.000 0.000
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0.000 0.000 0.700 0.000 0.000
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0.000 0.000 0.000 0.700 0.000
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0.000 0.000 0.000 0.000 0.700
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N of occupied +U levels = 7.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are 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 1.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.75000000
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atom 1 Tr[ns(na)] = 8.09772
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eigenvalues:
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0.331 0.331 1.121 1.133 1.133
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.541 0.141 0.000 0.020 0.299
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0.141 0.541 0.000 0.299 0.020
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0.066 0.253 0.000 0.639 0.043
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0.253 0.066 0.000 0.043 0.639
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occupations:
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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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N of occupied +U levels = 8.097718
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.0035
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-------
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total cpu time spent up to now is 1.7 secs
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total energy = -365.39446329 Ry
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estimated scf accuracy < 2.29595102 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.17E-03, avg # of iterations = 3.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.75000000
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atom 1 Tr[ns(na)] = 12.00187
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eigenvalues:
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1.192 1.192 1.204 1.206 1.206
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.872 0.000 0.000 0.012 0.115
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0.000 0.872 0.000 0.115 0.012
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0.000 0.127 0.000 0.789 0.084
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0.127 0.000 0.000 0.084 0.789
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occupations:
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1.204 0.000 0.000 0.000 0.000
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0.000 1.194 0.000 -0.000 -0.005
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0.000 0.000 1.194 -0.005 -0.000
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0.000 -0.000 -0.005 1.204 -0.000
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0.000 -0.005 -0.000 -0.000 1.204
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N of occupied +U levels = 12.001873
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--- exit write_ns ---
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--- in v_hubbard ---
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Hubbard energy 0.0059
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-------
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total cpu time spent up to now is 2.0 secs
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total energy = -364.90385054 Ry
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estimated scf accuracy < 17.40968242 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.17E-03, avg # of iterations = 4.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 7.75000000
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atom 1 Tr[ns(na)] = 9.05614
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eigenvalues:
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0.476 0.476 1.191 1.192 1.192
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eigenvectors:
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0.000 0.000 1.000 0.000 0.000
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0.516 0.157 0.000 0.018 0.308
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0.157 0.516 0.000 0.308 0.018
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0.076 0.250 0.000 0.636 0.037
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0.250 0.076 0.000 0.037 0.636
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occupations:
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1.191 0.000 0.000 0.000 0.000
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0.000 0.710 0.000 -0.000 -0.336
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0.000 0.000 0.710 -0.336 0.000
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0.000 -0.000 -0.336 0.959 -0.000
|
|
0.000 -0.336 0.000 -0.000 0.959
|
|
N of occupied +U levels = 9.056142
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.0792
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -366.78127001 Ry
|
|
estimated scf accuracy < 0.05846537 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-04, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.29284
|
|
eigenvalues:
|
|
0.534 0.534 1.192 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.511 0.160 0.000 0.018 0.311
|
|
0.160 0.511 0.000 0.311 0.018
|
|
0.078 0.251 0.000 0.634 0.037
|
|
0.251 0.078 0.000 0.037 0.634
|
|
occupations:
|
|
1.192 0.000 0.000 0.000 0.000
|
|
0.000 0.751 0.000 -0.000 -0.310
|
|
0.000 0.000 0.751 -0.310 0.000
|
|
0.000 -0.000 -0.310 0.976 -0.000
|
|
0.000 -0.310 0.000 -0.000 0.976
|
|
N of occupied +U levels = 9.292837
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1110
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -366.79043235 Ry
|
|
estimated scf accuracy < 0.00744706 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-05, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.29788
|
|
eigenvalues:
|
|
0.535 0.535 1.192 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.509 0.161 0.000 0.018 0.312
|
|
0.161 0.509 0.000 0.312 0.018
|
|
0.079 0.250 0.000 0.633 0.037
|
|
0.250 0.079 0.000 0.037 0.633
|
|
occupations:
|
|
1.192 0.000 0.000 0.000 0.000
|
|
0.000 0.752 0.000 -0.000 -0.309
|
|
0.000 0.000 0.752 -0.309 0.000
|
|
0.000 -0.000 -0.309 0.976 -0.000
|
|
0.000 -0.309 0.000 -0.000 0.976
|
|
N of occupied +U levels = 9.297879
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1097
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -366.79083652 Ry
|
|
estimated scf accuracy < 0.00263890 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.25E-06, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.27339
|
|
eigenvalues:
|
|
0.530 0.530 1.192 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.504 0.164 0.000 0.018 0.314
|
|
0.164 0.504 0.000 0.314 0.018
|
|
0.082 0.250 0.000 0.632 0.036
|
|
0.250 0.082 0.000 0.036 0.632
|
|
occupations:
|
|
1.192 0.000 0.000 0.000 0.000
|
|
0.000 0.750 0.000 -0.000 -0.312
|
|
0.000 0.000 0.750 -0.312 0.000
|
|
0.000 -0.000 -0.312 0.973 -0.000
|
|
0.000 -0.312 0.000 -0.000 0.973
|
|
N of occupied +U levels = 9.273393
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1081
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -366.79099514 Ry
|
|
estimated scf accuracy < 0.00035377 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-06, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.26079
|
|
eigenvalues:
|
|
0.527 0.527 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.502 0.165 0.000 0.018 0.315
|
|
0.165 0.502 0.000 0.315 0.018
|
|
0.082 0.251 0.000 0.631 0.036
|
|
0.251 0.082 0.000 0.036 0.631
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.748 0.000 -0.000 -0.314
|
|
0.000 0.000 0.748 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.971 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.971
|
|
N of occupied +U levels = 9.260785
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1077
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -366.79103448 Ry
|
|
estimated scf accuracy < 0.00001639 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.12E-08, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25914
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.500 0.166 0.000 0.018 0.316
|
|
0.166 0.500 0.000 0.316 0.018
|
|
0.083 0.250 0.000 0.631 0.036
|
|
0.250 0.083 0.000 0.036 0.631
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.259142
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1075
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -366.79103877 Ry
|
|
estimated scf accuracy < 0.00000231 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.21E-09, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25920
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.498 0.167 0.000 0.018 0.316
|
|
0.167 0.498 0.000 0.316 0.018
|
|
0.084 0.250 0.000 0.630 0.036
|
|
0.250 0.084 0.000 0.036 0.630
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.259198
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1076
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -366.79104019 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.86E-10, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25888
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.498 0.168 0.000 0.018 0.317
|
|
0.168 0.498 0.000 0.317 0.018
|
|
0.084 0.250 0.000 0.630 0.036
|
|
0.250 0.084 0.000 0.036 0.630
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.258878
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1076
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -366.79104040 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-10, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25903
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.498 0.167 0.000 0.018 0.317
|
|
0.167 0.498 0.000 0.317 0.018
|
|
0.084 0.251 0.000 0.630 0.036
|
|
0.251 0.084 0.000 0.036 0.630
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.259031
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1076
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -366.79104042 Ry
|
|
estimated scf accuracy < 9.8E-10 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.07E-12, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25906
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.498 0.167 0.000 0.018 0.317
|
|
0.167 0.498 0.000 0.317 0.018
|
|
0.084 0.251 0.000 0.630 0.036
|
|
0.251 0.084 0.000 0.036 0.630
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.259057
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1076
|
|
-------
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -366.79104042 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.89E-13, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.75000000
|
|
atom 1 Tr[ns(na)] = 9.25905
|
|
eigenvalues:
|
|
0.526 0.526 1.191 1.193 1.193
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.498 0.167 0.000 0.018 0.317
|
|
0.167 0.498 0.000 0.317 0.018
|
|
0.084 0.251 0.000 0.630 0.036
|
|
0.251 0.084 0.000 0.036 0.630
|
|
occupations:
|
|
1.191 0.000 0.000 0.000 0.000
|
|
0.000 0.749 0.000 -0.000 -0.314
|
|
0.000 0.000 0.749 -0.314 0.000
|
|
0.000 -0.000 -0.314 0.970 -0.000
|
|
0.000 -0.314 0.000 -0.000 0.970
|
|
N of occupied +U levels = 9.259045
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy -0.1076
|
|
-------
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 477 PWs) bands (ev):
|
|
|
|
-88.9923 -45.5008 -44.3336 -44.3336 -33.6884 -9.4294 -7.6518 0.7413
|
|
3.5182 3.5182 6.9723 6.9723 7.9007 8.9014 9.2161 9.2161
|
|
|
|
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):
|
|
|
|
-88.9793 -44.5091 -43.8117 -43.6753 -33.6252 -7.8884 -7.6294 0.6839
|
|
3.5002 4.7560 5.5388 7.0675 7.1056 7.7175 7.7549 8.3148
|
|
|
|
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):
|
|
|
|
-88.9705 -44.0515 -43.4593 -42.8386 -33.6323 -7.7476 -7.7404 0.7288
|
|
4.0222 4.7800 4.9600 7.2775 7.5493 7.6752 7.8287 8.2269
|
|
|
|
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):
|
|
|
|
-88.9829 -44.4320 -44.4320 -43.1337 -33.6566 -9.3560 -7.8091 1.8010
|
|
3.5732 3.5732 7.0139 7.0139 7.6950 8.7438 9.1735 9.1735
|
|
|
|
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): 9.2161
|
|
|
|
! total energy = -366.79104042 Ry
|
|
estimated scf accuracy < 1.7E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -242.21977617 Ry
|
|
hartree contribution = 137.20235353 Ry
|
|
xc contribution = -50.60413914 Ry
|
|
ewald contribution = -211.06189320 Ry
|
|
Hubbard energy = -0.10758545 Ry
|
|
|
|
convergence has been achieved in 13 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 0.01472243
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 -0.01472243
|
|
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 0.79846552
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.79846552
|
|
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 18.59365859
|
|
atom 3 type 2 force = -0.00000000 0.00000000 -18.59365859
|
|
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 -0.02163806
|
|
atom 3 type 2 force = -0.00000000 0.00000000 0.02163806
|
|
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 -0.00058344
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00058344
|
|
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 -0.00000089
|
|
atom 3 type 2 force = -0.00000000 0.00000000 0.00000089
|
|
atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.020821 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -12831.90
|
|
-0.08616553 -0.00000000 -0.00000000 -12675.39 -0.00 -0.00
|
|
-0.00000000 -0.08616553 -0.00000000 -0.00 -12675.39 -0.00
|
|
0.00000000 -0.00000000 -0.08935729 0.00 -0.00 -13144.91
|
|
|
|
kinetic stress (kbar) 52528.18 0.00 0.00
|
|
0.00 52528.18 0.00
|
|
-0.00 0.00 52643.42
|
|
|
|
local stress (kbar) -86926.34 0.00 -0.00
|
|
0.00 -86926.34 0.00
|
|
-0.00 0.00 40292.29
|
|
|
|
nonloc. stress (kbar) 7743.89 0.00 -0.00
|
|
0.00 7743.89 0.00
|
|
-0.00 0.00 7643.17
|
|
|
|
hartree stress (kbar) 50224.17 -0.00 0.00
|
|
-0.00 50224.17 0.00
|
|
0.00 0.00 -7485.12
|
|
|
|
exc-cor stress (kbar) -7413.23 0.00 0.00
|
|
0.00 -7413.23 -0.00
|
|
0.00 -0.00 -7418.67
|
|
|
|
corecor stress (kbar) -2784.89 0.00 -0.00
|
|
0.00 -2784.89 0.00
|
|
-0.00 0.00 -2777.45
|
|
|
|
ewald stress (kbar) -24360.62 0.00 -0.00
|
|
0.00 -24360.62 0.00
|
|
-0.00 0.00 -94286.45
|
|
|
|
hubbard stress (kbar) -1686.54 0.00 -0.00
|
|
0.00 -1686.54 -0.00
|
|
-0.00 -0.00 -1756.10
|
|
|
|
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 0.65s WALL ( 1 calls)
|
|
electrons : 2.52s CPU 2.56s WALL ( 1 calls)
|
|
forces : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
stress : 0.33s CPU 0.33s 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 : 0.52s CPU 0.52s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.24s CPU 1.25s WALL ( 13 calls)
|
|
sum_band : 0.58s CPU 0.59s WALL ( 13 calls)
|
|
v_of_rho : 0.45s CPU 0.46s WALL ( 14 calls)
|
|
v_h : 0.02s CPU 0.01s WALL ( 14 calls)
|
|
v_xc : 0.49s CPU 0.50s WALL ( 16 calls)
|
|
newd : 0.24s CPU 0.27s WALL ( 14 calls)
|
|
mix_rho : 0.04s CPU 0.03s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.03s WALL ( 128 calls)
|
|
cegterg : 1.18s CPU 1.18s WALL ( 52 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
sum_band:loo : 0.22s CPU 0.21s WALL ( 13 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
sum_band:ini : 0.00s CPU 0.01s WALL ( 52 calls)
|
|
sum_band:cal : 0.01s CPU 0.00s WALL ( 52 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
addusdens : 0.35s CPU 0.35s WALL ( 13 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
addusd:dgemm : 0.09s CPU 0.11s WALL ( 39 calls)
|
|
addusd:qvan2 : 0.23s CPU 0.22s WALL ( 39 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.11s CPU 0.08s WALL ( 200 calls)
|
|
cegterg:over : 0.01s CPU 0.02s WALL ( 148 calls)
|
|
cegterg:upda : 0.02s CPU 0.01s WALL ( 148 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
h_psi : 1.03s CPU 1.07s WALL ( 204 calls)
|
|
s_psi : 0.02s CPU 0.01s WALL ( 216 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 148 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 204 calls)
|
|
vloc_psi : 1.00s CPU 1.03s WALL ( 204 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 204 calls)
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 204 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.03s WALL ( 1164 calls)
|
|
fft : 0.18s CPU 0.16s WALL ( 205 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 27 calls)
|
|
fftw : 0.97s CPU 1.07s WALL ( 5364 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 14 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
new_ns : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 204 calls)
|
|
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
|
|
PWSCF : 4.43s CPU 4.50s WALL
|
|
|
|
|
|
This run was terminated on: 18:30:11 22Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|