mirror of https://gitlab.com/QEF/q-e.git
716 lines
27 KiB
Plaintext
716 lines
27 KiB
Plaintext
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Program PWSCF v.6.8 starts on 5Nov2021 at 21:40:33
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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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R & G space division: proc/nbgrp/npool/nimage = 4
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3191 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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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) = 4
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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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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 203 102 33 2906 1036 182
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Max 204 103 34 2909 1037 183
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Sum 813 409 133 11627 4145 731
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Using Slab Decomposition
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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
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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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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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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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/group2/jmlim/program/qe-dev/test-suite/..//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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/group2/jmlim/program/qe-dev/test-suite/..//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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/group2/jmlim/program/qe-dev/test-suite/..//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 0.500
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Ni2 -0.500
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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 3.0000 0.0000 0.0000 0.0000
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Ni2 2 3.0000 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 Gaussian smearing, width (Ry)= 0.0010
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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 > 17.89 MB
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Estimated total dynamical RAM > 71.55 MB
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Check: negative core charge= -0.000983
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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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Initial potential from superposition of free atoms
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starting charge 31.99953, renormalised to 32.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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Hubbard parameters (eV):
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U( 1) = 3.0000
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U( 2) = 3.0000
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================= HUBBARD OCCUPATIONS ================
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--------------------- ATOM 1 ----------------------
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Tr[ns] (up, down, total) = 5.00000 3.00000 8.00000
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Atomic magnetic moment = 2.00000
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SPIN 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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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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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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SPIN 2
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eigenvalues:
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0.600 0.600 0.600 0.600 0.600
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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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0.600 0.000 0.000 0.000 0.000
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0.000 0.600 0.000 0.000 0.000
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0.000 0.000 0.600 0.000 0.000
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0.000 0.000 0.000 0.600 0.000
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0.000 0.000 0.000 0.000 0.600
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--------------------- ATOM 2 ----------------------
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Tr[ns] (up, down, total) = 3.00000 5.00000 8.00000
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Atomic magnetic moment = -2.00000
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SPIN 1
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eigenvalues:
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0.600 0.600 0.600 0.600 0.600
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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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0.600 0.000 0.000 0.000 0.000
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0.000 0.600 0.000 0.000 0.000
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0.000 0.000 0.600 0.000 0.000
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0.000 0.000 0.000 0.600 0.000
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0.000 0.000 0.000 0.000 0.600
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SPIN 2
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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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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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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Number of occupied Hubbard levels = 16.0000
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 26 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Hubbard parameters (eV):
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U( 1) = 3.0000
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U( 2) = 3.0000
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================= HUBBARD OCCUPATIONS ================
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--------------------- ATOM 1 ----------------------
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Tr[ns] (up, down, total) = 4.81639 3.48189 8.29828
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Atomic magnetic moment = 1.33450
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SPIN 1
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eigenvalues:
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0.957 0.957 0.967 0.968 0.968
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eigenvectors (columns):
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-0.215 -0.975 0.000 -0.055 -0.015
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0.034 -0.031 0.577 0.577 -0.576
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-0.044 -0.014 0.577 0.210 0.788
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0.975 -0.215 0.000 -0.015 0.055
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-0.010 -0.045 -0.577 0.787 0.212
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occupation matrix ns (before diag.):
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0.957 -0.000 -0.000 0.000 -0.000
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-0.000 0.967 -0.000 -0.000 0.000
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-0.000 -0.000 0.967 0.000 0.000
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0.000 -0.000 0.000 0.957 -0.000
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-0.000 0.000 0.000 -0.000 0.967
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SPIN 2
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eigenvalues:
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0.317 0.317 0.945 0.951 0.951
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eigenvectors (columns):
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0.301 0.954 0.000 0.019 0.006
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0.011 -0.012 -0.577 0.608 -0.544
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-0.016 -0.003 -0.577 0.167 0.799
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-0.954 0.301 -0.000 0.006 -0.019
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-0.005 -0.015 0.577 0.776 0.255
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occupation matrix ns (before diag.):
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0.318 0.005 0.005 0.000 0.010
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0.005 0.949 -0.002 0.009 0.002
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0.005 -0.002 0.949 -0.009 0.002
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0.000 0.009 -0.009 0.318 -0.000
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0.010 0.002 0.002 -0.000 0.949
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--------------------- ATOM 2 ----------------------
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Tr[ns] (up, down, total) = 3.48170 4.81637 8.29807
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Atomic magnetic moment = -1.33466
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SPIN 1
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eigenvalues:
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0.317 0.317 0.945 0.951 0.951
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eigenvectors (columns):
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0.222 -0.975 -0.000 -0.018 -0.007
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0.012 0.011 0.577 -0.635 0.513
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-0.015 0.005 0.577 -0.126 -0.806
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-0.975 -0.222 0.000 -0.007 0.018
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-0.004 0.016 -0.577 -0.762 -0.294
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occupation matrix ns (before diag.):
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0.318 0.005 0.005 0.000 0.010
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0.005 0.949 -0.002 0.009 0.002
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0.005 -0.002 0.949 -0.009 0.002
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0.000 0.009 -0.009 0.318 -0.000
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0.010 0.002 0.002 -0.000 0.949
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SPIN 2
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eigenvalues:
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0.957 0.957 0.967 0.968 0.968
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eigenvectors (columns):
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-0.338 0.940 0.000 -0.056 -0.013
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0.030 0.036 0.577 0.554 -0.598
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-0.046 0.008 0.577 0.241 0.779
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0.940 0.338 0.000 -0.013 0.056
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-0.016 0.044 -0.577 0.795 0.181
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occupation matrix ns (before diag.):
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0.957 -0.000 -0.000 0.000 -0.000
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-0.000 0.967 -0.000 -0.000 0.000
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-0.000 -0.000 0.967 0.000 0.000
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0.000 -0.000 0.000 0.957 -0.000
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-0.000 0.000 0.000 -0.000 0.967
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Number of occupied Hubbard levels = 16.5963
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total cpu time spent up to now is 0.9 secs
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total energy = -266.63038366 Ry
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estimated scf accuracy < 0.60780997 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 3.31 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 = 1.90E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = -266.62628188 Ry
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estimated scf accuracy < 0.29878155 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.75 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 = 9.34E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = -266.67383133 Ry
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estimated scf accuracy < 0.29490213 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 3.33 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 = 9.22E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -266.72522445 Ry
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estimated scf accuracy < 0.00983529 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.92 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 = 3.07E-05, avg # of iterations = 4.2
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total cpu time spent up to now is 1.8 secs
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total energy = -266.72792291 Ry
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estimated scf accuracy < 0.00098887 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.93 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 = 3.09E-06, avg # of iterations = 3.8
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total cpu time spent up to now is 2.1 secs
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total energy = -266.72804402 Ry
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estimated scf accuracy < 0.00089786 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.94 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 = 2.81E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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total energy = -266.72815342 Ry
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estimated scf accuracy < 0.00000821 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.94 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 = 2.57E-08, avg # of iterations = 4.9
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total cpu time spent up to now is 2.6 secs
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total energy = -266.72816071 Ry
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estimated scf accuracy < 0.00000090 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 2.94 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 = 2.83E-09, avg # of iterations = 2.1
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total cpu time spent up to now is 2.8 secs
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total energy = -266.72816084 Ry
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estimated scf accuracy < 0.00000015 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.94 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 = 4.60E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 3.0 secs
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total energy = -266.72816091 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.59E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 6.9E-10 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-12, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.206) charge= 7.7972 magn= 1.3319
|
|
atom 2 (R=0.206) charge= 7.7963 magn= -1.3319
|
|
atom 3 (R=0.206) charge= 5.6253 magn= -0.0000
|
|
atom 4 (R=0.206) charge= 5.6253 magn= -0.0000
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
Hubbard parameters (eV):
|
|
U( 1) = 3.0000
|
|
U( 2) = 3.0000
|
|
|
|
================= HUBBARD OCCUPATIONS ================
|
|
--------------------- ATOM 1 ----------------------
|
|
Tr[ns] (up, down, total) = 4.78811 3.62354 8.41164
|
|
Atomic magnetic moment = 1.16457
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors (columns):
|
|
-0.328 -0.945 0.000 -0.015 -0.004
|
|
0.008 -0.010 -0.577 0.578 -0.576
|
|
-0.012 -0.002 -0.577 0.210 0.789
|
|
0.945 -0.328 -0.000 -0.004 0.015
|
|
-0.004 -0.012 0.577 0.788 0.212
|
|
occupation matrix ns (before diag.):
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors (columns):
|
|
-0.215 -0.977 0.000 0.010 -0.003
|
|
0.006 -0.005 0.577 -0.592 -0.563
|
|
-0.008 -0.002 0.577 -0.191 0.794
|
|
0.977 -0.215 0.000 0.003 0.010
|
|
-0.002 -0.008 -0.577 -0.783 0.231
|
|
occupation matrix ns (before diag.):
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
--------------------- ATOM 2 ----------------------
|
|
Tr[ns] (up, down, total) = 3.62359 4.78810 8.41169
|
|
Atomic magnetic moment = -1.16450
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.369 0.369 0.961 0.962 0.962
|
|
eigenvectors (columns):
|
|
-0.444 0.896 0.000 -0.009 -0.004
|
|
0.004 0.007 0.577 0.651 -0.493
|
|
-0.008 0.001 0.577 0.102 0.810
|
|
0.896 0.444 0.000 -0.004 0.009
|
|
-0.004 0.007 -0.577 0.752 0.317
|
|
occupation matrix ns (before diag.):
|
|
0.369 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.962 -0.000 -0.004 0.000
|
|
-0.002 -0.000 0.962 0.004 0.000
|
|
0.000 -0.004 0.004 0.369 -0.000
|
|
-0.005 0.000 0.000 -0.000 0.962
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.946 0.946 0.965 0.966 0.966
|
|
eigenvectors (columns):
|
|
-0.356 -0.934 0.000 -0.014 -0.005
|
|
0.008 -0.010 -0.577 0.629 -0.520
|
|
-0.012 -0.002 -0.577 0.135 0.805
|
|
0.934 -0.356 -0.000 -0.005 0.014
|
|
-0.004 -0.012 0.577 0.765 0.285
|
|
occupation matrix ns (before diag.):
|
|
0.946 -0.000 -0.000 0.000 -0.000
|
|
-0.000 0.966 -0.000 -0.000 0.000
|
|
-0.000 -0.000 0.966 0.000 0.000
|
|
0.000 -0.000 0.000 0.946 -0.000
|
|
-0.000 0.000 0.000 -0.000 0.966
|
|
|
|
Number of occupied Hubbard levels = 16.8233
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-8.8686 -7.5170 3.1909 5.6023 5.6023 8.0280 8.0280 8.1323
|
|
8.9984 9.0079 9.0079 9.0629 9.0629 9.8587 9.8587 10.0152
|
|
13.2878 13.3778 13.3778 17.3781
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6226 -7.4472 4.3104 4.4858 5.3644 5.9225 6.1300 7.0905
|
|
8.0772 8.7954 9.1736 9.2832 10.0124 10.2406 10.3890 10.6791
|
|
12.8924 12.8953 19.4377 19.5883
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.5432 -7.5173 3.1947 4.9299 5.6270 5.6712 7.1286 7.6524
|
|
7.6579 8.7135 8.9259 9.4525 9.6570 10.1589 10.1750 10.3488
|
|
13.4294 13.5012 17.3767 18.0055
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.2568 -8.2509 5.2055 5.3805 5.9936 5.9936 7.3773 7.3773
|
|
8.1749 8.1749 8.9617 9.4022 9.4022 9.7360 10.9060 10.9060
|
|
12.8433 12.8433 16.0821 16.2092
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
|
|
|
|
-8.8686 -7.5170 3.1910 5.6023 5.6023 8.0280 8.0280 8.1324
|
|
8.9984 9.0078 9.0078 9.0630 9.0630 9.8588 9.8588 10.0151
|
|
13.2878 13.3778 13.3778 17.3779
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
|
|
|
|
-7.6226 -7.4470 4.3105 4.4856 5.3642 5.9225 6.1302 7.0905
|
|
8.0771 8.7954 9.1736 9.2831 10.0125 10.2406 10.3898 10.6792
|
|
12.8924 12.8948 19.4359 19.5902
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
|
|
|
|
-7.5431 -7.5173 3.1947 4.9299 5.6270 5.6709 7.1286 7.6524
|
|
7.6579 8.7135 8.9260 9.4525 9.6571 10.1591 10.1751 10.3494
|
|
13.4294 13.5008 17.3766 18.0057
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
|
|
|
|
-8.2565 -8.2511 5.2051 5.3811 5.9936 5.9936 7.3773 7.3773
|
|
8.1750 8.1750 8.9614 9.4022 9.4022 9.7363 10.9060 10.9060
|
|
12.8433 12.8433 16.0849 16.2062
|
|
|
|
the Fermi energy is 12.5435 ev
|
|
|
|
! total energy = -266.72816092 Ry
|
|
estimated scf accuracy < 2.9E-11 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -266.72816092 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -29.27194242 Ry
|
|
hartree contribution = 53.64289754 Ry
|
|
xc contribution = -99.82186264 Ry
|
|
ewald contribution = -191.44903257 Ry
|
|
Hubbard energy = 0.17177916 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.94 Bohr mag/cell
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000
|
|
atom 3 type 3 force = 0.00221872 0.00221872 0.00221872
|
|
atom 4 type 3 force = -0.00221872 -0.00221872 -0.00221872
|
|
|
|
Total force = 0.005435 Total SCF correction = 0.000006
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -1580.08
|
|
-0.01074120 -0.00025855 -0.00025855 -1580.08 -38.03 -38.03
|
|
-0.00025855 -0.01074120 -0.00025855 -38.03 -1580.08 -38.03
|
|
-0.00025855 -0.00025855 -0.01074120 -38.03 -38.03 -1580.08
|
|
|
|
|
|
Writing all to output data dir ./NiO.save/
|
|
|
|
init_run : 0.39s CPU 0.41s WALL ( 1 calls)
|
|
electrons : 3.01s CPU 3.10s WALL ( 1 calls)
|
|
forces : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
stress : 0.30s CPU 0.30s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
hinit0 : 0.26s CPU 0.27s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.70s CPU 1.75s WALL ( 13 calls)
|
|
sum_band : 0.61s CPU 0.62s WALL ( 13 calls)
|
|
v_of_rho : 0.47s CPU 0.47s WALL ( 14 calls)
|
|
newd : 0.23s CPU 0.23s WALL ( 14 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.03s WALL ( 256 calls)
|
|
init_us_2:cp : 0.02s CPU 0.03s WALL ( 256 calls)
|
|
cegterg : 1.64s CPU 1.68s WALL ( 104 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.61s CPU 0.61s WALL ( 396 calls)
|
|
h_psi : 0.87s CPU 0.90s WALL ( 404 calls)
|
|
s_psi : 0.03s CPU 0.03s WALL ( 428 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 292 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 404 calls)
|
|
vloc_psi : 0.76s CPU 0.80s WALL ( 404 calls)
|
|
add_vuspsi : 0.03s CPU 0.03s WALL ( 404 calls)
|
|
vhpsi : 0.03s CPU 0.03s WALL ( 404 calls)
|
|
|
|
General routines
|
|
calbec : 0.14s CPU 0.13s WALL ( 2704 calls)
|
|
fft : 0.15s CPU 0.16s WALL ( 388 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 54 calls)
|
|
fftw : 0.81s CPU 0.83s WALL ( 12950 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 28 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
vhpsi : 0.03s CPU 0.03s WALL ( 404 calls)
|
|
force_hub : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
stres_hub : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
|
|
PWSCF : 4.10s CPU 4.24s WALL
|
|
|
|
|
|
This run was terminated on: 21:40:37 5Nov2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|