mirror of https://gitlab.com/QEF/q-e.git
672 lines
24 KiB
Plaintext
672 lines
24 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 24Nov2019 at 16:34:52
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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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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D 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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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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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 813 409 133 11627 4145 731
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bravais-lattice index = 0
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lattice parameter (alat) = 7.8800 a.u.
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unit-cell volume = 244.6519 (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 (up: 16.00, down: 16.00)
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number of Kohn-Sham states= 20
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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-15
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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)= 7.880000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.500000 0.500000 )
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a(2) = ( 0.500000 1.000000 0.500000 )
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a(3) = ( 0.500000 0.500000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.500000 -0.500000 -0.500000 )
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b(2) = ( -0.500000 1.500000 -0.500000 )
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b(3) = ( -0.500000 -0.500000 1.500000 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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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 1195 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 Ni read from file:
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../../pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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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 1195 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. # 3 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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atomic species valence mass pseudopotential
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Ni1 10.00 58.69300 Ni( 1.00)
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Ni2 10.00 58.69300 Ni( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni1 0.000
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Ni2 0.000
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O 0.000
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Ni1 2 0.0000 0.0000 0.0000 0.0000
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Ni2 2 0.0000 0.0000 0.0000 0.0000
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12 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
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4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
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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 = 0.1250000
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k( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
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k( 3) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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Dense grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 4145 G-vectors FFT dimensions: ( 32, 32, 32)
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Estimated max dynamical RAM per process > 59.11 MB
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Generating pointlists ...
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 1
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 2
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new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 3
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Check: negative core charge= -0.000983
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The initial density is read from file :
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./NiO.save/charge-density
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 0.00000001
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alpha( 1) = 0.00000000
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U( 2) = 0.00000001
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alpha( 2) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.83996 3.70380 8.54376
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spin 1
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eigenvalues:
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0.930 0.930 0.993 0.994 0.994
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eigenvectors:
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0.020 0.980 0.000 0.000 0.000
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0.000 0.000 0.333 0.151 0.516
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0.000 0.000 0.333 0.183 0.483
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0.980 0.020 0.000 0.000 0.000
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0.000 0.000 0.333 0.666 0.001
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occupations:
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0.930 -0.000 -0.000 0.000 -0.000
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-0.000 0.993 -0.000 -0.000 0.000
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-0.000 -0.000 0.993 0.000 0.000
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0.000 -0.000 0.000 0.930 -0.000
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-0.000 0.000 0.000 -0.000 0.993
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spin 2
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eigenvalues:
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0.380 0.380 0.980 0.982 0.982
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eigenvectors:
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0.513 0.487 0.000 0.000 0.000
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0.000 0.000 0.333 0.191 0.476
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0.000 0.000 0.333 0.144 0.523
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0.487 0.513 0.000 0.000 0.000
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0.000 0.000 0.333 0.666 0.001
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occupations:
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0.380 0.001 0.001 0.000 0.002
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0.001 0.981 -0.001 0.002 0.001
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0.001 -0.001 0.981 -0.002 0.001
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0.000 0.002 -0.002 0.380 -0.000
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0.002 0.001 0.001 -0.000 0.981
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atomic mag. moment = 1.136168
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atom 2 Tr[ns(na)] (up, down, total) = 3.70383 4.83993 8.54376
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spin 1
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eigenvalues:
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0.380 0.380 0.980 0.982 0.982
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eigenvectors:
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0.041 0.959 0.000 0.000 0.000
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0.000 0.000 0.333 0.175 0.492
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0.000 0.000 0.333 0.158 0.508
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0.959 0.041 0.000 0.000 0.000
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0.000 0.000 0.333 0.667 0.000
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occupations:
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0.380 0.001 0.001 0.000 0.002
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0.001 0.981 -0.001 0.002 0.001
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0.001 -0.001 0.981 -0.002 0.001
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0.000 0.002 -0.002 0.380 -0.000
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0.002 0.001 0.001 -0.000 0.981
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spin 2
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eigenvalues:
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0.930 0.930 0.993 0.994 0.994
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eigenvectors:
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0.453 0.547 0.000 0.000 0.000
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0.000 0.000 0.333 0.166 0.500
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0.000 0.000 0.333 0.167 0.500
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0.547 0.453 0.000 0.000 0.000
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0.000 0.000 0.333 0.667 0.000
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occupations:
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0.930 -0.000 -0.000 0.000 -0.000
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-0.000 0.993 -0.000 -0.000 0.000
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-0.000 -0.000 0.993 0.000 0.000
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0.000 -0.000 0.000 0.930 -0.000
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-0.000 0.000 0.000 -0.000 0.993
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atomic mag. moment = -1.136104
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N of occupied +U levels = 17.087519
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are orthogonalized
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Starting wfcs from file
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total cpu time spent up to now is 1.9 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-05, avg # of iterations = 1.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 0.00000001
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alpha( 1) = 0.00000000
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U( 2) = 0.00000001
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alpha( 2) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.83996 3.70378 8.54374
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spin 1
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eigenvalues:
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0.930 0.930 0.993 0.994 0.994
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eigenvectors:
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0.101 0.899 0.000 0.000 0.000
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0.000 0.000 0.333 0.177 0.490
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0.000 0.000 0.333 0.157 0.510
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0.899 0.101 0.000 0.000 0.000
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0.000 0.000 0.333 0.666 0.000
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occupations:
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0.930 -0.000 -0.000 0.000 -0.000
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-0.000 0.993 -0.000 -0.000 0.000
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-0.000 -0.000 0.993 0.000 0.000
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0.000 -0.000 0.000 0.930 -0.000
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-0.000 0.000 0.000 -0.000 0.993
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spin 2
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eigenvalues:
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0.380 0.380 0.980 0.982 0.982
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eigenvectors:
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0.280 0.720 0.000 0.000 0.000
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0.000 0.000 0.333 0.169 0.498
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0.000 0.000 0.333 0.164 0.502
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0.720 0.280 0.000 0.000 0.000
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0.000 0.000 0.333 0.667 0.000
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occupations:
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0.380 0.001 0.001 0.000 0.002
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0.001 0.981 -0.001 0.002 0.001
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0.001 -0.001 0.981 -0.002 0.001
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0.000 0.002 -0.002 0.380 -0.000
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0.002 0.001 0.001 -0.000 0.981
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atomic mag. moment = 1.136171
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atom 2 Tr[ns(na)] (up, down, total) = 3.70385 4.83994 8.54379
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spin 1
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eigenvalues:
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0.380 0.380 0.980 0.982 0.982
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eigenvectors:
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0.119 0.881 0.000 0.000 0.000
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0.000 0.000 0.333 0.137 0.530
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0.000 0.000 0.333 0.198 0.468
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0.881 0.119 0.000 0.000 0.000
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0.000 0.000 0.333 0.665 0.002
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occupations:
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0.380 0.001 0.001 0.000 0.002
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0.001 0.981 -0.001 0.002 0.001
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0.001 -0.001 0.981 -0.002 0.001
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0.000 0.002 -0.002 0.380 -0.000
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0.002 0.001 0.001 -0.000 0.981
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spin 2
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eigenvalues:
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0.930 0.930 0.993 0.994 0.994
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eigenvectors:
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0.242 0.758 0.000 0.000 0.000
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0.000 0.000 0.333 0.189 0.478
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0.000 0.000 0.333 0.146 0.521
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0.758 0.242 0.000 0.000 0.000
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0.000 0.000 0.333 0.666 0.001
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occupations:
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0.930 -0.000 -0.000 0.000 -0.000
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-0.000 0.993 -0.000 -0.000 0.000
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-0.000 -0.000 0.993 0.000 0.000
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0.000 -0.000 0.000 0.930 -0.000
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-0.000 0.000 0.000 -0.000 0.993
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atomic mag. moment = -1.136092
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N of occupied +U levels = 17.087529
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--- exit write_ns ---
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 4.92E-12, avg # of iterations = 1.0
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total cpu time spent up to now is 2.9 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 1.6E-09 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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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 = 5.10E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 3.5 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007869 Ry
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estimated scf accuracy < 0.00000008 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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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 = 5.10E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 4.0 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 1.9E-10 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.87E-13, avg # of iterations = 2.2
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total cpu time spent up to now is 4.5 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 3.1E-13 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 5.0 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 9.4E-14 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 5.4 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 1.1E-13 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 5.9 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 1.6E-14 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.4 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 7.9E-15 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.8 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 4.3E-15 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.52 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 7.3 secs
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total energy = -266.91007868 Ry
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Harris-Foulkes estimate = -266.91007868 Ry
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estimated scf accuracy < 3.6E-15 Ry
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total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.52 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 7.8125 magn: 1.1320 constr: 0.0000
|
|
atom: 2 charge: 7.8115 magn: -1.1319 constr: 0.0000
|
|
atom: 3 charge: 5.6047 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.6047 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.83996 3.70380 8.54376
|
|
spin 1
|
|
eigenvalues:
|
|
0.930 0.930 0.993 0.994 0.994
|
|
eigenvectors:
|
|
0.216 0.784 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.168 0.499
|
|
0.000 0.000 0.333 0.166 0.501
|
|
0.784 0.216 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.667 0.000
|
|
occupations:
|
|
0.930 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.993 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.993 0.000 0.000
|
|
0.000 -0.000 0.000 0.930 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.993
|
|
spin 2
|
|
eigenvalues:
|
|
0.380 0.380 0.980 0.982 0.982
|
|
eigenvectors:
|
|
0.295 0.705 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.139 0.528
|
|
0.000 0.000 0.333 0.196 0.470
|
|
0.705 0.295 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.665 0.002
|
|
occupations:
|
|
0.380 0.001 0.001 0.000 0.002
|
|
0.001 0.981 -0.001 0.002 0.001
|
|
0.001 -0.001 0.981 -0.002 0.001
|
|
0.000 0.002 -0.002 0.380 -0.000
|
|
0.002 0.001 0.001 -0.000 0.981
|
|
atomic mag. moment = 1.136166
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.70383 4.83993 8.54376
|
|
spin 1
|
|
eigenvalues:
|
|
0.380 0.380 0.980 0.982 0.982
|
|
eigenvectors:
|
|
0.177 0.823 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.166 0.501
|
|
0.000 0.000 0.333 0.167 0.499
|
|
0.823 0.177 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.667 0.000
|
|
occupations:
|
|
0.380 0.001 0.001 0.000 0.002
|
|
0.001 0.981 -0.001 0.002 0.001
|
|
0.001 -0.001 0.981 -0.002 0.001
|
|
0.000 0.002 -0.002 0.380 -0.000
|
|
0.002 0.001 0.001 -0.000 0.981
|
|
spin 2
|
|
eigenvalues:
|
|
0.930 0.930 0.993 0.994 0.994
|
|
eigenvectors:
|
|
0.020 0.980 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.148 0.519
|
|
0.000 0.000 0.333 0.187 0.480
|
|
0.980 0.020 0.000 0.000 0.000
|
|
0.000 0.000 0.333 0.666 0.001
|
|
occupations:
|
|
0.930 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.993 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.993 0.000 0.000
|
|
0.000 -0.000 0.000 0.930 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.993
|
|
atomic mag. moment = -1.136103
|
|
N of occupied +U levels = 17.087521
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-9.0022 -7.6716 3.5683 6.1685 6.1685 8.8401 8.8518 8.8518
|
|
9.5378 9.5378 9.5849 10.0156 10.0156 10.7743 10.7743 11.0906
|
|
13.2456 13.2685 13.2685 17.3549
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6446 -7.6336 4.5863 4.6582 5.9295 6.1690 6.5968 6.9588
|
|
9.4736 10.2641 10.2880 10.5035 11.2145 11.2565 11.3672 11.3692
|
|
12.5599 12.5682 19.4162 19.5407
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.6717 -7.5974 3.5743 4.8365 6.1675 6.1696 7.5180 7.5249
|
|
8.6733 10.1657 10.3305 10.4826 10.6902 10.9513 11.2215 11.3370
|
|
13.2897 13.3174 17.3582 18.0219
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.3957 -8.3920 5.5689 5.6127 6.8327 6.8327 7.2856 7.2856
|
|
9.6811 9.6811 10.0370 10.5911 10.5911 10.7782 11.4634 11.4634
|
|
12.5278 12.5278 16.0299 16.1450
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-9.0022 -7.6716 3.5684 6.1684 6.1684 8.8401 8.8517 8.8517
|
|
9.5378 9.5378 9.5850 10.0157 10.0157 10.7744 10.7744 11.0907
|
|
13.2456 13.2685 13.2685 17.3547
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6447 -7.6335 4.5863 4.6580 5.9293 6.1692 6.5967 6.9588
|
|
9.4735 10.2639 10.2882 10.5034 11.2148 11.2571 11.3673 11.3692
|
|
12.5595 12.5683 19.4143 19.5428
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.6717 -7.5974 3.5743 4.8364 6.1674 6.1695 7.5180 7.5249
|
|
8.6733 10.1656 10.3304 10.4826 10.6903 10.9517 11.2217 11.3371
|
|
13.2897 13.3171 17.3581 18.0221
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.3954 -8.3922 5.5684 5.6134 6.8326 6.8326 7.2857 7.2857
|
|
9.6810 9.6810 10.0367 10.5913 10.5913 10.7786 11.4633 11.4633
|
|
12.5278 12.5278 16.0328 16.1420
|
|
|
|
highest occupied, lowest unoccupied level (ev): 11.4634 12.5278
|
|
|
|
! total energy = -266.91007868 Ry
|
|
Harris-Foulkes estimate = -266.91007868 Ry
|
|
estimated scf accuracy < 2.9E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -29.31290501 Ry
|
|
hartree contribution = 53.62488702 Ry
|
|
xc contribution = -99.77302813 Ry
|
|
ewald contribution = -191.44903257 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.52 Bohr mag/cell
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Writing output data file ./NiO.save/
|
|
|
|
init_run : 0.95s CPU 0.98s WALL ( 1 calls)
|
|
electrons : 5.84s CPU 5.88s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
hinit0 : 0.76s CPU 0.76s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.80s CPU 2.82s WALL ( 12 calls)
|
|
sum_band : 1.66s CPU 1.68s WALL ( 12 calls)
|
|
v_of_rho : 1.00s CPU 1.00s WALL ( 12 calls)
|
|
newd : 0.41s CPU 0.43s WALL ( 12 calls)
|
|
mix_rho : 0.05s CPU 0.05s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.06s WALL ( 200 calls)
|
|
cegterg : 2.66s CPU 2.65s WALL ( 96 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 96 calls)
|
|
addusdens : 1.01s CPU 1.02s WALL ( 12 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.44s CPU 2.44s WALL ( 234 calls)
|
|
s_psi : 0.02s CPU 0.03s WALL ( 242 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 138 calls)
|
|
cdiaghg : 0.12s CPU 0.09s WALL ( 218 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.03s WALL ( 234 calls)
|
|
vloc_psi : 2.38s CPU 2.36s WALL ( 234 calls)
|
|
add_vuspsi : 0.01s CPU 0.03s WALL ( 234 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 234 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.05s WALL ( 668 calls)
|
|
fft : 0.22s CPU 0.23s WALL ( 296 calls)
|
|
ffts : 0.02s CPU 0.01s WALL ( 48 calls)
|
|
fftw : 2.60s CPU 2.56s WALL ( 10128 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 24 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
vhpsi : 0.01s CPU 0.02s WALL ( 234 calls)
|
|
|
|
PWSCF : 7.70s CPU 7.80s WALL
|
|
|
|
|
|
This run was terminated on: 16:35: 0 24Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|