mirror of https://gitlab.com/QEF/q-e.git
379 lines
14 KiB
Plaintext
379 lines
14 KiB
Plaintext
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Program PWSCF v.6.8 starts on 8Nov2021 at 16:32:42
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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 1 processors
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MPI processes distributed on 1 nodes
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2762 MiB available memory on the printing compute node when the environment starts
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Reading input from O2.scf.1.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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 659 435 137 10003 5425 955
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Using Slab Decomposition
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bravais-lattice index = -5
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lattice parameter (alat) = 7.9500 a.u.
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unit-cell volume = 245.0011 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 12.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 180.0000 Ry
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scf convergence threshold = 1.0E-10
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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celldm(1)= 7.950000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.683000 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) = ( 0.137375 0.700403 0.700403 )
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a(2) = ( 0.700403 0.137375 0.700403 )
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a(3) = ( 0.700403 0.700403 0.137375 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.967369 0.808744 0.808744 )
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b(2) = ( 0.808744 -0.967369 0.808744 )
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b(3) = ( 0.808744 0.808744 -0.967369 )
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PseudoPot. # 1 for O read from file:
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/group2/jmlim/program/qe-dev/test-suite/..//pseudo/O.pz-kjpaw.UPF
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MD5 check sum: b74db769ed4fa2f18a9f432288c41979
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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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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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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O 0.500
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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 O tau( 1) = ( 1.4612717 1.4612717 1.4612717 )
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2 O tau( 2) = ( 0.0769090 0.0769090 0.0769090 )
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number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
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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) = ( -0.4043718 -0.4043718 0.4836843), wk = 0.3750000
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k( 3) = ( -0.8087436 0.0793125 0.0793125), wk = 0.3750000
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k( 4) = ( -0.3250593 -0.3250593 -0.3250593), wk = 0.1250000
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Dense grid: 10003 G-vectors FFT dimensions: ( 36, 36, 36)
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Smooth grid: 5425 G-vectors FFT dimensions: ( 27, 27, 27)
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Estimated max dynamical RAM per process > 21.43 MB
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Generating pointlists ...
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new r_m : 0.1099 (alat units) 0.8737 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 12.00000, renormalised to 12.00000
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Starting wfcs are 8 randomized atomic wfcs + 2 random wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 0.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.9
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total cpu time spent up to now is 0.8 secs
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total energy = -80.93519136 Ry
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estimated scf accuracy < 0.22399965 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.87E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.1 secs
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total energy = -80.99852322 Ry
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estimated scf accuracy < 0.04835031 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.04 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 4.03E-04, avg # of iterations = 1.1
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total cpu time spent up to now is 1.3 secs
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total energy = -81.00345675 Ry
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estimated scf accuracy < 0.00233464 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.95E-05, avg # of iterations = 3.5
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total cpu time spent up to now is 1.5 secs
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total energy = -81.00361654 Ry
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estimated scf accuracy < 0.00012269 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.02E-06, 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 = -81.00364957 Ry
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estimated scf accuracy < 0.00000339 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.83E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.1 secs
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total energy = -81.00365085 Ry
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estimated scf accuracy < 0.00000126 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.05E-08, 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 = -81.00365112 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.77E-10, avg # of iterations = 1.8
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total cpu time spent up to now is 2.6 secs
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total energy = -81.00365112 Ry
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estimated scf accuracy < 6.0E-09 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 9 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 5.00E-11, avg # of iterations = 1.9
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total cpu time spent up to now is 2.8 secs
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total energy = -81.00365112 Ry
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estimated scf accuracy < 1.4E-10 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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iteration # 10 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.19E-12, avg # of iterations = 2.0
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Magnetic moment per site (integrated on atomic sphere of radius R)
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atom 1 (R=0.110) charge= 2.6124 magn= 0.4993
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atom 2 (R=0.110) charge= 2.6124 magn= 0.4993
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total cpu time spent up to now is 3.1 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 679 PWs) bands (ev):
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-30.1310 -14.2380 -9.3850 -9.1503 -9.1503 -0.6995 -0.6995 4.8639
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11.2787 12.3203
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k =-0.4044-0.4044 0.4837 ( 676 PWs) bands (ev):
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-30.0637 -14.2160 -9.9278 -9.2833 -8.8229 -1.2051 -0.9153 7.6775
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9.0885 12.4947
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k =-0.8087 0.0793 0.0793 ( 674 PWs) bands (ev):
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-30.0593 -14.3459 -9.8588 -9.3545 -8.5749 -1.5091 -0.6387 8.4902
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8.7709 11.0060
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k =-0.3251-0.3251-0.3251 ( 696 PWs) bands (ev):
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-30.1168 -14.6620 -9.1864 -9.1864 -8.5560 -0.5743 -0.5743 5.8409
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5.9999 13.1964
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 679 PWs) bands (ev):
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-28.9519 -12.6075 -8.3372 -7.4369 -7.4369 1.3407 1.3407 5.3549
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11.5482 13.0870
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k =-0.4044-0.4044 0.4837 ( 676 PWs) bands (ev):
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-28.8797 -12.5879 -8.3712 -7.6944 -7.5950 0.6998 1.0703 8.2726
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9.5052 13.4995
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k =-0.8087 0.0793 0.0793 ( 674 PWs) bands (ev):
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-28.8752 -12.7404 -8.2887 -7.6779 -7.4137 0.2901 1.4203 9.1341
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9.1529 11.6632
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k =-0.3251-0.3251-0.3251 ( 696 PWs) bands (ev):
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-28.9375 -13.1080 -7.4780 -7.4780 -7.3997 1.4969 1.4969 6.1597
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6.6082 14.2119
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the Fermi energy is -0.1457 ev
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! total energy = -81.00365112 Ry
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total all-electron energy = -298.603959 Ry
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estimated scf accuracy < 8.4E-12 Ry
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smearing contrib. (-TS) = -0.00000007 Ry
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internal energy E=F+TS = -81.00365105 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -47.34055749 Ry
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hartree contribution = 28.19598411 Ry
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xc contribution = -13.59441550 Ry
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ewald contribution = -29.72214780 Ry
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one-center paw contrib. = -18.54251437 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.03 Bohr mag/cell
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convergence has been achieved in 10 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.26859174 -0.26859174 -0.26859174
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atom 2 type 1 force = 0.26859174 0.26859174 0.26859174
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Total force = 0.657913 Total SCF correction = 0.000011
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 162.38
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0.00110381 0.00134021 0.00134021 162.38 197.15 197.15
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0.00134021 0.00110381 0.00134021 197.15 162.38 197.15
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0.00134021 0.00134021 0.00110381 197.15 197.15 162.38
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Writing all to output data dir ./O2.save/
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init_run : 0.34s CPU 0.35s WALL ( 1 calls)
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electrons : 2.61s CPU 2.63s WALL ( 1 calls)
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forces : 0.05s CPU 0.05s WALL ( 1 calls)
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stress : 0.11s CPU 0.11s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
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potinit : 0.07s CPU 0.07s WALL ( 1 calls)
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hinit0 : 0.19s CPU 0.19s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.58s CPU 1.59s WALL ( 10 calls)
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sum_band : 0.43s CPU 0.44s WALL ( 10 calls)
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v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls)
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newd : 0.08s CPU 0.09s WALL ( 11 calls)
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PAW_pot : 0.37s CPU 0.37s WALL ( 11 calls)
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mix_rho : 0.05s CPU 0.05s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.03s WALL ( 184 calls)
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init_us_2:cp : 0.02s CPU 0.03s WALL ( 184 calls)
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cegterg : 1.52s CPU 1.53s WALL ( 80 calls)
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Called by *egterg:
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cdiaghg : 0.04s CPU 0.04s WALL ( 275 calls)
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h_psi : 1.42s CPU 1.43s WALL ( 283 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 283 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 195 calls)
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Called by h_psi:
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h_psi:calbec : 0.03s CPU 0.02s WALL ( 283 calls)
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vloc_psi : 1.36s CPU 1.38s WALL ( 283 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 283 calls)
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General routines
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calbec : 0.04s CPU 0.03s WALL ( 403 calls)
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fft : 0.09s CPU 0.09s WALL ( 125 calls)
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ffts : 0.01s CPU 0.01s WALL ( 42 calls)
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fftw : 1.50s CPU 1.53s WALL ( 4798 calls)
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interpolate : 0.03s CPU 0.03s WALL ( 22 calls)
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Parallel routines
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PWSCF : 3.18s CPU 3.23s WALL
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This run was terminated on: 16:32:45 8Nov2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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