mirror of https://gitlab.com/QEF/q-e.git
1210 lines
48 KiB
Plaintext
1210 lines
48 KiB
Plaintext
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Program PWSCF v.7.3 starts on 18Jan2024 at 12:33: 4
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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42615 MiB available memory on the printing compute node when the environment starts
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Reading input from lda+U_orbital_resolved.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
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R & G space division: proc/nbgrp/npool/nimage = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 379 188 57 7317 2570 437
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Max 380 189 58 7318 2571 438
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Sum 1517 755 229 29271 10281 1749
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Using Slab Decomposition
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 400.0000 Ry
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scf convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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Hubbard projectors: ortho-atomic
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Orbital-resolved Hubbard parameters in eV:
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U(Co-3d)
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spin-channel 1: 0.0000 0.0000 5.0000 5.0000 5.0000
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Internal variables: lda_plus_u = T, lda_plus_u_kind = 3
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Internal variables: hub_pot_fix = F, hub_um_on = F
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celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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/scratch/macke/um_paper/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: df65536841c871d28055fcb0059894d0
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/scratch/macke/um_paper/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Li read from file:
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/scratch/macke/um_paper/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Co 17.00 59.00000 Co( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Li 3.00 7.00000 Li( 1.00)
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12 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inversion
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cryst. s( 7) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( 0 -1 0 )
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( 0 0 -1 )
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( -1 0 0 )
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cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 0 -1 )
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( -1 0 0 )
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( 0 -1 0 )
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cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
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( -0.8660254 -0.5000000 -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3d (-3m)
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there are 6 classes
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the character table:
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E 2C3 3C2' i 2S6 3s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
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E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
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A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2' 2 5 6
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180 deg rotation - cart. axis [1,0,0]
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i 7
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inversion
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2S6 9 10
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inv. 120 deg rotation - cryst. axis [0,0,1]
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3s_d 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
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3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
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4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
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k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
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k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
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k( 3) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
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Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
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Dynamical RAM for wfc: 0.10 MB
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Dynamical RAM for wfc (w. buffer): 0.49 MB
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Dynamical RAM for U proj.: 0.02 MB
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Dynamical RAM for U proj. (w. buff.): 0.12 MB
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Dynamical RAM for str. fact: 0.33 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.21 MB
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Dynamical RAM for qrad: 4.82 MB
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Dynamical RAM for rho,v,vnew: 1.57 MB
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Dynamical RAM for rhoin: 0.52 MB
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Dynamical RAM for rho*nmix: 1.79 MB
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Dynamical RAM for G-vectors: 0.44 MB
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Dynamical RAM for h,s,v(r/c): 0.07 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.20 MB
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Dynamical RAM for hpsi: 0.20 MB
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Dynamical RAM for spsi: 0.20 MB
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Dynamical RAM for wfcinit/wfcrot: 0.21 MB
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Dynamical RAM for addusdens: 20.99 MB
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Dynamical RAM for addusforce: 21.28 MB
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Dynamical RAM for addusstress: 22.44 MB
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Estimated static dynamical RAM per process > 11.02 MB
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Estimated max dynamical RAM per process > 35.25 MB
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Estimated total dynamical RAM > 140.99 MB
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Check: negative core charge= -0.000097
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Initial potential from superposition of free atoms
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===============================================
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Not restarting from a converged potential:
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Orbital-resolved Hubbard corrections not yet active
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===============================================
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starting charge 31.9949, renormalised to 32.0000
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STARTING HUBBARD OCCUPATIONS:
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=================== HUBBARD OCCUPATIONS ===================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] = 7.00000
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eigenvalues:
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0.700 0.700 0.700 0.700 0.700
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eigenvectors (columns):
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupation matrix ns (before diag.):
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0.700 0.000 0.000 0.000 0.000
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0.000 0.700 0.000 0.000 0.000
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0.000 0.000 0.700 0.000 0.000
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0.000 0.000 0.000 0.700 0.000
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0.000 0.000 0.000 0.000 0.700
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Atomic wfc used for Hubbard projectors are orthogonalized
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Starting wfcs are 20 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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131 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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42494 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 4.0
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=================== HUBBARD OCCUPATIONS ===================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] = 7.03592
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eigenvalues:
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0.298 0.298 0.972 0.972 0.978
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eigenvectors (columns):
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-0.000 -0.000 -0.000 -0.000 1.000
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0.689 -0.415 -0.148 -0.576 -0.000
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0.415 0.689 -0.576 0.148 -0.000
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0.306 0.509 0.779 -0.200 0.000
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0.509 -0.306 0.200 0.779 0.000
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occupation matrix ns (before diag.):
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0.978 0.000 -0.000 0.000 0.000
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0.000 0.536 0.000 -0.000 -0.322
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-0.000 0.000 0.536 -0.322 0.000
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0.000 -0.000 -0.322 0.734 -0.000
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0.000 -0.322 0.000 -0.000 0.734
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total cpu time spent up to now is 0.4 secs
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total energy = -373.05637113 Ry
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estimated scf accuracy < 0.56510129 Ry
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iteration # 2 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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143 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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42406 MiB available memory on the node where the printing process lives
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------------------
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ethr = 8.83E-04, avg # of iterations = 5.0
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=================== HUBBARD OCCUPATIONS ===================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] = 9.26268
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eigenvalues:
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0.836 0.836 0.985 0.988 0.988
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eigenvectors (columns):
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-0.000 0.000 -1.000 0.000 0.000
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0.579 0.498 -0.000 -0.128 -0.633
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0.498 -0.579 -0.000 -0.633 0.128
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0.421 -0.490 0.000 0.748 -0.151
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0.490 0.421 0.000 0.151 0.748
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occupation matrix ns (before diag.):
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0.985 0.000 0.000 0.000 0.000
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0.000 0.899 0.000 -0.000 -0.075
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0.000 0.000 0.899 -0.075 0.000
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0.000 -0.000 -0.075 0.924 -0.000
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0.000 -0.075 0.000 -0.000 0.924
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total cpu time spent up to now is 0.6 secs
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total energy = -372.58482803 Ry
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estimated scf accuracy < 5.61205295 Ry
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iteration # 3 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
|
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143 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42406 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 8.83E-04, avg # of iterations = 4.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.20480
|
|
eigenvalues:
|
|
0.356 0.356 0.962 0.962 0.966
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 -0.000 -0.000 1.000
|
|
0.705 -0.400 -0.149 -0.566 -0.000
|
|
0.400 0.705 -0.566 0.149 -0.000
|
|
0.289 0.509 0.784 -0.207 0.000
|
|
0.509 -0.289 0.207 0.784 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.966 0.000 0.000 0.000 0.000
|
|
0.000 0.564 0.000 -0.000 -0.287
|
|
0.000 0.000 0.564 -0.287 0.000
|
|
0.000 -0.000 -0.287 0.755 -0.000
|
|
0.000 -0.287 0.000 -0.000 0.755
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -373.34969810 Ry
|
|
estimated scf accuracy < 0.17891936 Ry
|
|
|
|
iteration # 4 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
143 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42402 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.80E-04, avg # of iterations = 2.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.41284
|
|
eigenvalues:
|
|
0.403 0.403 0.965 0.965 0.970
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 -0.000 -0.000 1.000
|
|
0.688 -0.418 -0.148 -0.575 -0.000
|
|
0.418 0.688 -0.575 0.148 -0.000
|
|
0.308 0.507 0.780 -0.201 0.000
|
|
0.507 -0.308 0.201 0.780 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.601 0.000 -0.000 -0.269
|
|
0.000 0.000 0.601 -0.269 0.000
|
|
0.000 -0.000 -0.269 0.767 -0.000
|
|
0.000 -0.269 0.000 -0.000 0.767
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -373.36578006 Ry
|
|
estimated scf accuracy < 0.01443656 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
143 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42402 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.26E-05, avg # of iterations = 4.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.51414
|
|
eigenvalues:
|
|
0.426 0.426 0.967 0.967 0.970
|
|
eigenvectors (columns):
|
|
0.000 0.000 0.000 -0.000 -1.000
|
|
-0.683 0.423 0.147 -0.577 0.000
|
|
-0.423 -0.683 0.577 0.147 0.000
|
|
-0.314 -0.507 -0.778 -0.199 -0.000
|
|
-0.507 0.314 -0.199 0.778 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.970 0.000 0.000 0.000 0.000
|
|
0.000 0.618 0.000 -0.000 -0.259
|
|
0.000 0.000 0.618 -0.259 0.000
|
|
0.000 -0.000 -0.259 0.775 -0.000
|
|
0.000 -0.259 0.000 -0.000 0.775
|
|
|
|
===============================================
|
|
|
|
Switching ON orbital-resolved Hubbard corrections
|
|
|
|
===============================================
|
|
|
|
HUBBARD ENERGY = 0.03432 (Ry)
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -373.33497814 Ry
|
|
estimated scf accuracy < 0.00181304 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
143 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42402 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.83E-06, avg # of iterations = 4.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.50404
|
|
eigenvalues:
|
|
0.394 0.394 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.666 -0.439 0.142 -0.586 0.000
|
|
0.439 0.666 0.586 0.142 0.000
|
|
0.332 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.332 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.610 0.000 -0.000 -0.286
|
|
0.000 0.000 0.610 -0.286 0.000
|
|
0.000 -0.000 -0.286 0.772 -0.000
|
|
0.000 -0.286 0.000 -0.000 0.772
|
|
|
|
HUBBARD ENERGY = 0.03287 (Ry)
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -373.34827067 Ry
|
|
estimated scf accuracy < 0.00258913 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42401 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.83E-06, avg # of iterations = 1.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.50336
|
|
eigenvalues:
|
|
0.393 0.393 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.666 -0.439 0.142 -0.586 0.000
|
|
0.439 0.666 0.586 0.142 0.000
|
|
0.332 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.332 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.610 0.000 -0.000 -0.286
|
|
0.000 0.000 0.610 -0.286 0.000
|
|
0.000 -0.000 -0.286 0.771 -0.000
|
|
0.000 -0.286 0.000 -0.000 0.771
|
|
|
|
HUBBARD ENERGY = 0.01969 (Ry)
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -373.34811206 Ry
|
|
estimated scf accuracy < 0.00228818 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42399 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.83E-06, avg # of iterations = 2.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48559
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.665 0.440 -0.142 -0.587 -0.000
|
|
-0.440 -0.665 -0.587 0.142 -0.000
|
|
-0.333 -0.503 0.775 -0.188 0.000
|
|
-0.503 0.333 0.188 0.775 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.288
|
|
0.000 0.000 0.607 -0.288 0.000
|
|
0.000 -0.000 -0.288 0.770 -0.000
|
|
0.000 -0.288 0.000 -0.000 0.770
|
|
|
|
HUBBARD ENERGY = 0.01453 (Ry)
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -373.34823018 Ry
|
|
estimated scf accuracy < 0.00023232 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42399 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.63E-07, avg # of iterations = 4.2
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48253
|
|
eigenvalues:
|
|
0.388 0.388 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.665 0.440 -0.142 -0.587 -0.000
|
|
-0.440 -0.665 -0.587 0.142 -0.000
|
|
-0.333 -0.504 0.775 -0.188 0.000
|
|
-0.504 0.333 0.188 0.775 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01419 (Ry)
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -373.34826794 Ry
|
|
estimated scf accuracy < 0.00001091 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42399 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.70E-08, avg # of iterations = 3.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48372
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
0.000 0.000 -0.000 -0.000 1.000
|
|
-0.665 0.439 -0.142 -0.587 -0.000
|
|
-0.439 -0.665 -0.587 0.142 -0.000
|
|
-0.333 -0.504 0.775 -0.188 0.000
|
|
-0.504 0.333 0.188 0.775 0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01286 (Ry)
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -373.34827044 Ry
|
|
estimated scf accuracy < 0.00000609 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42398 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 9.51E-09, avg # of iterations = 1.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48427
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.439 0.142 -0.587 0.000
|
|
0.439 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.187 -0.000
|
|
0.504 -0.333 -0.187 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01289 (Ry)
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -373.34827051 Ry
|
|
estimated scf accuracy < 0.00000099 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42398 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.55E-09, avg # of iterations = 3.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48406
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.440 0.142 -0.587 0.000
|
|
0.440 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.333 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01268 (Ry)
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -373.34827047 Ry
|
|
estimated scf accuracy < 0.00000037 Ry
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42397 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 5.83E-10, avg # of iterations = 3.5
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48382
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.439 0.142 -0.587 0.000
|
|
0.439 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.333 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01275 (Ry)
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -373.34827054 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 14 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42402 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.38E-11, avg # of iterations = 4.8
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48380
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.439 0.142 -0.587 0.000
|
|
0.439 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.333 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01276 (Ry)
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -373.34827054 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
iteration # 15 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42402 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.28E-12, avg # of iterations = 2.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48380
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.440 0.142 -0.587 0.000
|
|
0.440 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.187 -0.000
|
|
0.504 -0.333 -0.187 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01276 (Ry)
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -373.34827054 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
iteration # 16 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
144 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
42401 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 9.68E-13, avg # of iterations = 4.5
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] = 7.48381
|
|
eigenvalues:
|
|
0.389 0.389 0.988 0.988 0.989
|
|
eigenvectors (columns):
|
|
-0.000 -0.000 0.000 -0.000 -1.000
|
|
0.665 -0.440 0.142 -0.587 0.000
|
|
0.440 0.665 0.587 0.142 0.000
|
|
0.333 0.504 -0.775 -0.188 -0.000
|
|
0.504 -0.333 -0.188 0.775 -0.000
|
|
occupation matrix ns (before diag.):
|
|
0.989 0.000 0.000 0.000 0.000
|
|
0.000 0.607 0.000 -0.000 -0.289
|
|
0.000 0.000 0.607 -0.289 0.000
|
|
0.000 -0.000 -0.289 0.769 -0.000
|
|
0.000 -0.289 0.000 -0.000 0.769
|
|
|
|
HUBBARD ENERGY = 0.01276 (Ry)
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
|
|
|
-83.6970 -47.1338 -47.1338 -47.0449 -33.5048 -9.3829 -7.6212 3.1257
|
|
5.3237 5.3237 7.7895 7.7895 8.4584 8.5982 8.5982 8.9591
|
|
12.9071 12.9071 16.4554 18.3583
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
|
|
|
|
-83.6893 -47.2137 -47.1526 -47.0323 -33.4649 -7.7580 -7.6081 2.9282
|
|
4.9769 5.0013 5.6545 7.0664 7.2938 8.1429 8.3434 8.8750
|
|
12.4544 12.7386 19.8242 21.4052
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
|
|
|
|
-83.6892 -47.2132 -47.1528 -47.0310 -33.4663 -7.7326 -7.6229 2.8348
|
|
4.2292 5.8109 5.9446 7.0340 7.2020 8.0646 8.3472 8.7951
|
|
12.9019 12.9460 17.7595 22.3912
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
|
|
|
-83.6965 -47.1341 -47.1341 -47.0436 -33.5036 -9.2515 -7.8386 3.9778
|
|
5.3415 5.3415 6.9097 7.8097 7.8097 8.5236 8.5236 9.2825
|
|
12.9210 12.9210 17.6993 18.7054
|
|
|
|
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
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 9.2825 12.4544
|
|
|
|
! total energy = -373.34827054 Ry
|
|
estimated scf accuracy < 3.6E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -253.56890235 Ry
|
|
hartree contribution = 142.67274315 Ry
|
|
xc contribution = -51.40297531 Ry
|
|
ewald contribution = -211.06189316 Ry
|
|
Hubbard energy = 0.01275713 Ry
|
|
|
|
convergence has been achieved in 16 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 0.04704745
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.04704745
|
|
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 0.75555631
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.75555631
|
|
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 18.66569529
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 -18.66569529
|
|
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 -0.01687605
|
|
atom 3 type 2 force = -0.00000000 0.00000000 0.01687605
|
|
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 -0.00214674
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00214674
|
|
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 -0.00000205
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000205
|
|
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.066535 Total SCF correction = 0.000003
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -228.08
|
|
-0.00132089 0.00000000 0.00000000 -194.31 0.00 0.00
|
|
0.00000000 -0.00132089 -0.00000000 0.00 -194.31 -0.00
|
|
0.00000000 -0.00000000 -0.00200952 0.00 -0.00 -295.61
|
|
|
|
kinetic stress (kbar) 53487.77 0.00 0.00
|
|
0.00 53487.77 0.00
|
|
0.00 0.00 53985.49
|
|
|
|
local stress (kbar) -87560.73 -0.00 0.00
|
|
-0.00 -87560.73 -0.00
|
|
0.00 -0.00 40056.98
|
|
|
|
nonloc. stress (kbar) 16932.89 0.00 0.00
|
|
0.00 16932.89 0.00
|
|
0.00 0.00 16871.97
|
|
|
|
hartree stress (kbar) 51632.42 0.00 -0.00
|
|
0.00 51632.42 0.00
|
|
-0.00 0.00 -6595.08
|
|
|
|
exc-cor stress (kbar) -7628.21 0.00 0.00
|
|
0.00 -7628.21 -0.00
|
|
0.00 -0.00 -7631.48
|
|
|
|
corecor stress (kbar) -2980.49 -0.00 0.00
|
|
-0.00 -2980.49 0.00
|
|
0.00 0.00 -2984.39
|
|
|
|
ewald stress (kbar) -24360.62 -0.00 0.00
|
|
-0.00 -24360.62 0.00
|
|
0.00 0.00 -94286.45
|
|
|
|
hubbard stress (kbar) 282.67 0.00 -0.00
|
|
0.00 282.67 0.00
|
|
-0.00 0.00 287.36
|
|
|
|
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
|
|
|
|
MDB stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
3D-RISM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
Writing all to output data dir /scratch/macke/um_paper/q-e/tempdir/LiCoO2.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.23s CPU 0.24s WALL ( 1 calls)
|
|
electrons : 1.97s CPU 2.23s WALL ( 1 calls)
|
|
forces : 0.07s CPU 0.11s WALL ( 1 calls)
|
|
stress : 0.20s CPU 0.20s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.03s WALL ( 4 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.06s CPU 1.21s WALL ( 16 calls)
|
|
sum_band : 0.45s CPU 0.53s WALL ( 16 calls)
|
|
v_of_rho : 0.18s CPU 0.20s WALL ( 17 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 17 calls)
|
|
v_xc : 0.19s CPU 0.22s WALL ( 19 calls)
|
|
newd : 0.27s CPU 0.28s WALL ( 17 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
cegterg : 1.03s CPU 1.19s WALL ( 64 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
sum_band:loo : 0.18s CPU 0.23s WALL ( 16 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
sum_band:ini : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
sum_band:cal : 0.01s CPU 0.01s WALL ( 64 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
addusdens : 0.17s CPU 0.18s WALL ( 16 calls)
|
|
0.00s GPU ( 16 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 48 calls)
|
|
0.00s GPU ( 48 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.04s CPU 0.05s WALL ( 285 calls)
|
|
cegterg:over : 0.02s CPU 0.03s WALL ( 221 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 221 calls)
|
|
cegterg:last : 0.01s CPU 0.01s WALL ( 132 calls)
|
|
h_psi : 0.95s CPU 1.09s WALL ( 289 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 309 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 221 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 289 calls)
|
|
vloc_psi : 0.91s CPU 1.05s WALL ( 289 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 289 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 289 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.10s WALL ( 2326 calls)
|
|
fft : 0.13s CPU 0.16s WALL ( 244 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 33 calls)
|
|
fftw : 1.01s CPU 1.18s WALL ( 8108 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 17 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 289 calls)
|
|
force_hub : 0.04s CPU 0.08s WALL ( 1 calls)
|
|
0.00s GPU ( 1 calls)
|
|
stres_hub : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
0.00s GPU ( 1 calls)
|
|
|
|
PWSCF : 2.51s CPU 2.87s WALL
|
|
|
|
|
|
This run was terminated on: 12:33: 7 18Jan2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|