mirror of https://gitlab.com/QEF/q-e.git
1293 lines
57 KiB
Plaintext
1293 lines
57 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:56
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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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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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R & G space division: proc/nbgrp/npool/nimage = 4
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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 ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 76 38 13 841 301 62
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Max 77 39 14 842 302 63
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Sum 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-09
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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2 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
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k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
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k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
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k( 9) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0312500
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k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
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k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
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k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500
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k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
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k( 20) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
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k( 22) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 24) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500
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k( 25) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500
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k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
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k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500
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k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
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k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.62Mb
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Estimated total allocated dynamical RAM > 10.49Mb
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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External magnetic field: -1.40219 -1.85888 -2.32843
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 1.418059 1.881828 2.356304
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magnetization/charge: 0.212774 0.282360 0.353553
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polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
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==============================================================================
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Starting wfc are 12 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 9.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 12.8
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External magnetic field: 0.13041 0.17364 0.21708
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.446180
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magnetization : 0.234252 0.311752 0.390296
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magnetization/charge: 0.036340 0.048362 0.060547
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polar coord.: r, theta, phi [deg] : 0.551720 44.974813 53.078660
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==============================================================================
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total cpu time spent up to now is 1.4 secs
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total energy = -49.81649802 Ry
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Harris-Foulkes estimate = -91.11028285 Ry
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estimated scf accuracy < 2.17507261 Ry
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total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell
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absolute magnetization = 8.00 Bohr mag/cell
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Magnetic field = 0.1304052 0.1736446 0.2170838 Ry
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lambda = 0.50 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.2
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External magnetic field: -0.20547 -0.27345 -0.34190
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.429055
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magnetization : 0.513925 0.684159 0.855796
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magnetization/charge: 0.079938 0.106417 0.133114
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polar coord.: r, theta, phi [deg] : 1.210198 44.996194 53.086957
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==============================================================================
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total cpu time spent up to now is 2.0 secs
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total energy = -54.07108776 Ry
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Harris-Foulkes estimate = -56.28684388 Ry
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estimated scf accuracy < 0.19949970 Ry
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total magnetization = 1.60 2.13 2.66 Bohr mag/cell
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absolute magnetization = 3.77 Bohr mag/cell
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Magnetic field = -0.2054685 -0.2734461 -0.3419022 Ry
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lambda = 0.50 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 4.8
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External magnetic field: 0.07361 0.09803 0.12255
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.407012
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magnetization : 0.264516 0.352259 0.440739
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magnetization/charge: 0.041285 0.054980 0.068790
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polar coord.: r, theta, phi [deg] : 0.623142 44.985555 53.096658
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==============================================================================
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total cpu time spent up to now is 2.4 secs
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total energy = -53.83684993 Ry
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Harris-Foulkes estimate = -57.46617807 Ry
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estimated scf accuracy < 0.65772690 Ry
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total magnetization = -1.98 -2.64 -3.30 Bohr mag/cell
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absolute magnetization = 4.67 Bohr mag/cell
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Magnetic field = 0.0736050 0.0980264 0.1225453 Ry
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lambda = 0.50 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 1.1
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External magnetic field: -0.00136 -0.00180 -0.00226
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412540
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magnetization : 0.330351 0.439992 0.550363
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magnetization/charge: 0.051516 0.068614 0.085826
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polar coord.: r, theta, phi [deg] : 0.778219 44.991766 53.100352
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==============================================================================
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total cpu time spent up to now is 2.6 secs
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total energy = -55.41851629 Ry
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Harris-Foulkes estimate = -55.87444280 Ry
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estimated scf accuracy < 0.14283579 Ry
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total magnetization = 1.36 1.81 2.26 Bohr mag/cell
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absolute magnetization = 3.19 Bohr mag/cell
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Magnetic field = -0.0013598 -0.0017993 -0.0022634 Ry
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lambda = 0.50 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.79E-03, avg # of iterations = 1.0
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External magnetic field: 0.00030 0.00041 0.00051
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.411866
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magnetization : 0.328688 0.437786 0.547593
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magnetization/charge: 0.051262 0.068277 0.085403
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polar coord.: r, theta, phi [deg] : 0.774306 44.992067 53.100950
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==============================================================================
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total cpu time spent up to now is 2.8 secs
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total energy = -55.54623078 Ry
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Harris-Foulkes estimate = -55.54520752 Ry
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estimated scf accuracy < 0.00304632 Ry
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total magnetization = 0.42 0.56 0.70 Bohr mag/cell
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absolute magnetization = 1.02 Bohr mag/cell
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Magnetic field = 0.0003019 0.0004142 0.0005061 Ry
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lambda = 0.50 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 4.2
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External magnetic field: -0.03701 -0.04912 -0.06130
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417572
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magnetization : 0.353414 0.470756 0.588527
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magnetization/charge: 0.055070 0.073354 0.091706
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polar coord.: r, theta, phi [deg] : 0.832392 45.006123 53.103038
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==============================================================================
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total cpu time spent up to now is 3.2 secs
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total energy = -55.52012267 Ry
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Harris-Foulkes estimate = -55.54679882 Ry
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estimated scf accuracy < 0.00487871 Ry
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total magnetization = 0.47 0.62 0.78 Bohr mag/cell
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absolute magnetization = 1.13 Bohr mag/cell
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Magnetic field = -0.0370119 -0.0491246 -0.0613040 Ry
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lambda = 0.50 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 2.1
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External magnetic field: -0.03825 -0.05084 -0.06350
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.417748
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magnetization : 0.353052 0.470329 0.588046
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magnetization/charge: 0.055012 0.073286 0.091628
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polar coord.: r, theta, phi [deg] : 0.831657 45.002351 53.106314
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==============================================================================
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total cpu time spent up to now is 3.5 secs
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total energy = -55.65923133 Ry
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Harris-Foulkes estimate = -55.65140308 Ry
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estimated scf accuracy < 0.15711077 Ry
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total magnetization = -0.72 -0.95 -1.19 Bohr mag/cell
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absolute magnetization = 1.68 Bohr mag/cell
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Magnetic field = -0.0382548 -0.0508370 -0.0634980 Ry
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lambda = 0.50 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 1.0
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External magnetic field: -0.05848 -0.07086 -0.08225
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.421632
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magnetization : 0.354437 0.465730 0.576300
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magnetization/charge: 0.055194 0.072525 0.089744
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polar coord.: r, theta, phi [deg] : 0.821372 45.441987 52.727532
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==============================================================================
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total cpu time spent up to now is 3.7 secs
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total energy = -55.74890428 Ry
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Harris-Foulkes estimate = -55.65931116 Ry
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estimated scf accuracy < 0.16275263 Ry
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total magnetization = -0.74 -0.98 -1.22 Bohr mag/cell
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absolute magnetization = 1.73 Bohr mag/cell
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Magnetic field = -0.0584754 -0.0708561 -0.0822452 Ry
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lambda = 0.50 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 2.3
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External magnetic field: -0.08424 -0.11219 -0.14033
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.436380
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magnetization : 0.333368 0.444297 0.555214
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magnetization/charge: 0.051794 0.069029 0.086262
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polar coord.: r, theta, phi [deg] : 0.785364 45.012561 53.118127
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==============================================================================
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total cpu time spent up to now is 3.9 secs
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total energy = -56.01296992 Ry
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Harris-Foulkes estimate = -55.75837156 Ry
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estimated scf accuracy < 0.23075211 Ry
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total magnetization = -1.13 -1.33 -1.51 Bohr mag/cell
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absolute magnetization = 2.31 Bohr mag/cell
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Magnetic field = -0.0842380 -0.1121867 -0.1403282 Ry
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lambda = 0.50 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 1.8
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External magnetic field: 0.05645 0.07583 0.09542
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.448827
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magnetization : 0.202214 0.268874 0.335538
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magnetization/charge: 0.031357 0.041693 0.052031
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polar coord.: r, theta, phi [deg] : 0.475152 45.075902 53.053937
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==============================================================================
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total cpu time spent up to now is 4.2 secs
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total energy = -54.77215783 Ry
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Harris-Foulkes estimate = -56.06565862 Ry
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estimated scf accuracy < 0.35008999 Ry
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total magnetization = -1.38 -1.83 -2.29 Bohr mag/cell
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absolute magnetization = 3.24 Bohr mag/cell
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Magnetic field = 0.0564532 0.0758339 0.0954168 Ry
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lambda = 0.50 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.81E-05, avg # of iterations = 1.8
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External magnetic field: 0.01243 0.01662 0.02084
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.432486
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magnetization : 0.255314 0.340159 0.425077
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magnetization/charge: 0.039691 0.052881 0.066083
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polar coord.: r, theta, phi [deg] : 0.601318 45.016055 53.109115
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==============================================================================
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total cpu time spent up to now is 4.4 secs
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total energy = -55.47497356 Ry
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Harris-Foulkes estimate = -55.75097366 Ry
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estimated scf accuracy < 0.16743558 Ry
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total magnetization = 1.38 1.85 2.33 Bohr mag/cell
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absolute magnetization = 3.28 Bohr mag/cell
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Magnetic field = 0.0124348 0.0166190 0.0208381 Ry
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lambda = 0.50 Ry
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|
|
iteration # 12 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 1.6
|
|
External magnetic field: -0.03298 -0.04438 -0.05585
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.432172
|
|
magnetization : 0.338911 0.451581 0.565119
|
|
magnetization/charge: 0.052690 0.070207 0.087858
|
|
polar coord.: r, theta, phi [deg] : 0.798840 44.974232 53.111827
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -55.47814377 Ry
|
|
Harris-Foulkes estimate = -55.56251987 Ry
|
|
estimated scf accuracy < 0.03393747 Ry
|
|
|
|
total magnetization = 0.68 0.91 1.14 Bohr mag/cell
|
|
absolute magnetization = 1.62 Bohr mag/cell
|
|
Magnetic field = -0.0329773 -0.0443775 -0.0558526 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 1.1
|
|
External magnetic field: -0.01132 -0.01434 -0.01865
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.419337
|
|
magnetization : 0.353420 0.469213 0.587808
|
|
magnetization/charge: 0.055056 0.073094 0.091568
|
|
polar coord.: r, theta, phi [deg] : 0.831014 44.981249 53.012251
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -55.49795526 Ry
|
|
Harris-Foulkes estimate = -55.63285594 Ry
|
|
estimated scf accuracy < 0.14285564 Ry
|
|
|
|
total magnetization = -0.64 -0.87 -1.10 Bohr mag/cell
|
|
absolute magnetization = 1.54 Bohr mag/cell
|
|
Magnetic field = -0.0113168 -0.0143410 -0.0186538 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 2.0
|
|
External magnetic field: 0.00661 0.00581 0.00944
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.432727
|
|
magnetization : 0.249428 0.335612 0.417213
|
|
magnetization/charge: 0.038775 0.052173 0.064858
|
|
polar coord.: r, theta, phi [deg] : 0.590691 45.064326 53.380097
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -55.53370092 Ry
|
|
Harris-Foulkes estimate = -55.54656684 Ry
|
|
estimated scf accuracy < 0.00803736 Ry
|
|
|
|
total magnetization = 0.13 0.21 0.23 Bohr mag/cell
|
|
absolute magnetization = 0.48 Bohr mag/cell
|
|
Magnetic field = 0.0066147 0.0058126 0.0094408 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 2.1
|
|
External magnetic field: 0.00422 0.00379 0.00571
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.433781
|
|
magnetization : 0.258483 0.346373 0.431881
|
|
magnetization/charge: 0.040176 0.053837 0.067127
|
|
polar coord.: r, theta, phi [deg] : 0.610990 45.020458 53.267616
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -55.54658108 Ry
|
|
Harris-Foulkes estimate = -55.54793891 Ry
|
|
estimated scf accuracy < 0.01970979 Ry
|
|
|
|
total magnetization = 0.54 0.62 0.85 Bohr mag/cell
|
|
absolute magnetization = 1.18 Bohr mag/cell
|
|
Magnetic field = 0.0042210 0.0037875 0.0057139 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 1.2
|
|
External magnetic field: -0.00266 -0.00334 -0.00457
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.421487
|
|
magnetization : 0.300412 0.400006 0.500558
|
|
magnetization/charge: 0.046782 0.062292 0.077950
|
|
polar coord.: r, theta, phi [deg] : 0.707680 44.982477 53.092775
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -55.54332020 Ry
|
|
Harris-Foulkes estimate = -55.54682517 Ry
|
|
estimated scf accuracy < 0.01585888 Ry
|
|
|
|
total magnetization = 0.48 0.58 0.75 Bohr mag/cell
|
|
absolute magnetization = 1.06 Bohr mag/cell
|
|
Magnetic field = -0.0026550 -0.0033352 -0.0045745 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 2.1
|
|
External magnetic field: -0.00889 -0.01270 -0.01921
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.391374
|
|
magnetization : 0.342071 0.456848 0.574645
|
|
magnetization/charge: 0.053521 0.071479 0.089909
|
|
polar coord.: r, theta, phi [deg] : 0.809901 44.803740 53.175529
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -55.54150515 Ry
|
|
Harris-Foulkes estimate = -55.54532205 Ry
|
|
estimated scf accuracy < 0.00259876 Ry
|
|
|
|
total magnetization = 0.34 0.46 0.56 Bohr mag/cell
|
|
absolute magnetization = 0.82 Bohr mag/cell
|
|
Magnetic field = -0.0088909 -0.0126991 -0.0192056 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-05, avg # of iterations = 2.2
|
|
External magnetic field: -0.00920 -0.01081 -0.01382
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.397451
|
|
magnetization : 0.334697 0.444722 0.556454
|
|
magnetization/charge: 0.052317 0.069516 0.086981
|
|
polar coord.: r, theta, phi [deg] : 0.787046 45.007357 53.034919
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -55.54499409 Ry
|
|
Harris-Foulkes estimate = -55.54664707 Ry
|
|
estimated scf accuracy < 0.00898727 Ry
|
|
|
|
total magnetization = 0.23 0.27 0.22 Bohr mag/cell
|
|
absolute magnetization = 0.55 Bohr mag/cell
|
|
Magnetic field = -0.0092038 -0.0108079 -0.0138211 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00782 0.01139 0.01391
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.421662
|
|
magnetization : 0.268539 0.357166 0.446413
|
|
magnetization/charge: 0.041818 0.055619 0.069517
|
|
polar coord.: r, theta, phi [deg] : 0.631637 45.028440 53.061948
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -55.53741602 Ry
|
|
Harris-Foulkes estimate = -55.54547527 Ry
|
|
estimated scf accuracy < 0.00406916 Ry
|
|
|
|
total magnetization = 0.19 0.31 0.38 Bohr mag/cell
|
|
absolute magnetization = 0.63 Bohr mag/cell
|
|
Magnetic field = 0.0078165 0.0113851 0.0139102 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-05, avg # of iterations = 2.2
|
|
External magnetic field: -0.00284 -0.00302 -0.00409
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.414157
|
|
magnetization : 0.309277 0.411325 0.514376
|
|
magnetization/charge: 0.048218 0.064128 0.080194
|
|
polar coord.: r, theta, phi [deg] : 0.727615 45.013939 53.060314
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -55.53932807 Ry
|
|
Harris-Foulkes estimate = -55.55427833 Ry
|
|
estimated scf accuracy < 0.02003596 Ry
|
|
|
|
total magnetization = 0.60 0.83 1.02 Bohr mag/cell
|
|
absolute magnetization = 1.45 Bohr mag/cell
|
|
Magnetic field = -0.0028409 -0.0030193 -0.0040936 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-05, avg # of iterations = 1.5
|
|
External magnetic field: -0.00255 -0.00330 -0.00403
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412864
|
|
magnetization : 0.309166 0.411905 0.514795
|
|
magnetization/charge: 0.048210 0.064231 0.080275
|
|
polar coord.: r, theta, phi [deg] : 0.728192 45.012725 53.108975
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -55.54517557 Ry
|
|
Harris-Foulkes estimate = -55.54517029 Ry
|
|
estimated scf accuracy < 0.00090151 Ry
|
|
|
|
total magnetization = 0.36 0.50 0.62 Bohr mag/cell
|
|
absolute magnetization = 0.90 Bohr mag/cell
|
|
Magnetic field = -0.0025463 -0.0032969 -0.0040254 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00446 -0.00582 -0.00716
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411868
|
|
magnetization : 0.314562 0.418977 0.523598
|
|
magnetization/charge: 0.049059 0.065344 0.081661
|
|
polar coord.: r, theta, phi [deg] : 0.740706 45.017596 53.101316
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -55.54459261 Ry
|
|
Harris-Foulkes estimate = -55.54518521 Ry
|
|
estimated scf accuracy < 0.00090991 Ry
|
|
|
|
total magnetization = 0.37 0.49 0.62 Bohr mag/cell
|
|
absolute magnetization = 0.91 Bohr mag/cell
|
|
Magnetic field = -0.0044594 -0.0058221 -0.0071602 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00216 -0.00273 -0.00276
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411334
|
|
magnetization : 0.307168 0.408953 0.510042
|
|
magnetization/charge: 0.047910 0.063786 0.079553
|
|
polar coord.: r, theta, phi [deg] : 0.722314 45.079746 53.089520
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -55.54489842 Ry
|
|
Harris-Foulkes estimate = -55.54483893 Ry
|
|
estimated scf accuracy < 0.00021549 Ry
|
|
|
|
total magnetization = 0.31 0.42 0.53 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
Magnetic field = -0.0021624 -0.0027343 -0.0027576 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.69E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00533 -0.00712 -0.00816
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411096
|
|
magnetization : 0.311953 0.415501 0.518003
|
|
magnetization/charge: 0.048658 0.064810 0.080798
|
|
polar coord.: r, theta, phi [deg] : 0.733678 45.086694 53.101274
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -55.54395917 Ry
|
|
Harris-Foulkes estimate = -55.54533752 Ry
|
|
estimated scf accuracy < 0.00113111 Ry
|
|
|
|
total magnetization = 0.38 0.51 0.66 Bohr mag/cell
|
|
absolute magnetization = 0.94 Bohr mag/cell
|
|
Magnetic field = -0.0053300 -0.0071249 -0.0081571 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.69E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00539 -0.00730 -0.00858
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411853
|
|
magnetization : 0.312661 0.416735 0.519892
|
|
magnetization/charge: 0.048763 0.064994 0.081083
|
|
polar coord.: r, theta, phi [deg] : 0.736011 45.060165 53.120437
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
total energy = -55.54486096 Ry
|
|
Harris-Foulkes estimate = -55.54483524 Ry
|
|
estimated scf accuracy < 0.00008127 Ry
|
|
|
|
total magnetization = 0.28 0.37 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.71 Bohr mag/cell
|
|
Magnetic field = -0.0053907 -0.0073033 -0.0085755 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00416 -0.00540 -0.00670
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411908
|
|
magnetization : 0.312260 0.416119 0.519964
|
|
magnetization/charge: 0.048700 0.064898 0.081094
|
|
polar coord.: r, theta, phi [deg] : 0.735543 45.015775 53.115024
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -55.54463991 Ry
|
|
Harris-Foulkes estimate = -55.54486505 Ry
|
|
estimated scf accuracy < 0.00011357 Ry
|
|
|
|
total magnetization = 0.27 0.36 0.47 Bohr mag/cell
|
|
absolute magnetization = 0.70 Bohr mag/cell
|
|
Magnetic field = -0.0041561 -0.0053986 -0.0066957 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00452 -0.00616 -0.00803
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412106
|
|
magnetization : 0.313261 0.417779 0.522467
|
|
magnetization/charge: 0.048855 0.065155 0.081481
|
|
polar coord.: r, theta, phi [deg] : 0.738677 44.984256 53.136586
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -55.54475264 Ry
|
|
Harris-Foulkes estimate = -55.54479755 Ry
|
|
estimated scf accuracy < 0.00004564 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.54 Bohr mag/cell
|
|
absolute magnetization = 0.80 Bohr mag/cell
|
|
Magnetic field = -0.0045244 -0.0061557 -0.0080251 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.70E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00472 -0.00622 -0.00767
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412069
|
|
magnetization : 0.313024 0.417211 0.521265
|
|
magnetization/charge: 0.048818 0.065066 0.081294
|
|
polar coord.: r, theta, phi [deg] : 0.737405 45.017501 53.119893
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
total energy = -55.54478440 Ry
|
|
Harris-Foulkes estimate = -55.54479025 Ry
|
|
estimated scf accuracy < 0.00000658 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.49 Bohr mag/cell
|
|
absolute magnetization = 0.75 Bohr mag/cell
|
|
Magnetic field = -0.0047231 -0.0062196 -0.0076746 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.23E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00473 -0.00624 -0.00778
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412162
|
|
magnetization : 0.312891 0.417083 0.521263
|
|
magnetization/charge: 0.048796 0.065046 0.081293
|
|
polar coord.: r, theta, phi [deg] : 0.737274 45.007573 53.123174
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -55.54478864 Ry
|
|
Harris-Foulkes estimate = -55.54478713 Ry
|
|
estimated scf accuracy < 0.00000204 Ry
|
|
|
|
total magnetization = 0.30 0.40 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0047309 -0.0062431 -0.0077842 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00461 -0.00622 -0.00762
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412134
|
|
magnetization : 0.312583 0.416797 0.520759
|
|
magnetization/charge: 0.048749 0.065001 0.081215
|
|
polar coord.: r, theta, phi [deg] : 0.736626 45.012533 53.131430
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -55.54478542 Ry
|
|
Harris-Foulkes estimate = -55.54478890 Ry
|
|
estimated scf accuracy < 0.00000313 Ry
|
|
|
|
total magnetization = 0.30 0.40 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.75 Bohr mag/cell
|
|
Magnetic field = -0.0046094 -0.0062226 -0.0076210 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00457 -0.00608 -0.00760
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412143
|
|
magnetization : 0.312394 0.416502 0.520619
|
|
magnetization/charge: 0.048719 0.064955 0.081193
|
|
polar coord.: r, theta, phi [deg] : 0.736280 45.001073 53.128551
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -55.54478410 Ry
|
|
Harris-Foulkes estimate = -55.54478601 Ry
|
|
estimated scf accuracy < 0.00000098 Ry
|
|
|
|
total magnetization = 0.30 0.40 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045715 -0.0060848 -0.0075998 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.22E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00606 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412146
|
|
magnetization : 0.312341 0.416439 0.520544
|
|
magnetization/charge: 0.048711 0.064945 0.081181
|
|
polar coord.: r, theta, phi [deg] : 0.736168 45.000626 53.129092
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -55.54478400 Ry
|
|
Harris-Foulkes estimate = -55.54478442 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045529 -0.0060642 -0.0075761 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 33 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.74E-10, avg # of iterations = 2.4
|
|
External magnetic field: -0.00455 -0.00606 -0.00759
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412150
|
|
magnetization : 0.312333 0.416440 0.520562
|
|
magnetization/charge: 0.048710 0.064945 0.081184
|
|
polar coord.: r, theta, phi [deg] : 0.736178 44.999441 53.129798
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
total energy = -55.54478409 Ry
|
|
Harris-Foulkes estimate = -55.54478402 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045493 -0.0060636 -0.0075889 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 34 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-11, avg # of iterations = 4.0
|
|
External magnetic field: -0.00455 -0.00607 -0.00759
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412149
|
|
magnetization : 0.312339 0.416448 0.520560
|
|
magnetization/charge: 0.048711 0.064947 0.081183
|
|
polar coord.: r, theta, phi [deg] : 0.736184 45.000131 53.129827
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -55.54478411 Ry
|
|
Harris-Foulkes estimate = -55.54478410 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045528 -0.0060687 -0.0075850 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 35 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-11, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00607 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412148
|
|
magnetization : 0.312331 0.416439 0.520550
|
|
magnetization/charge: 0.048709 0.064945 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736169 45.000010 53.129984
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -55.54478405 Ry
|
|
Harris-Foulkes estimate = -55.54478411 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045498 -0.0060655 -0.0075816 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 36 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-11, avg # of iterations = 1.0
|
|
External magnetic field: -0.00452 -0.00606 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412147
|
|
magnetization : 0.312306 0.416432 0.520550
|
|
magnetization/charge: 0.048705 0.064944 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736155 44.998854 53.131708
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016
|
|
|
|
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
the Fermi energy is 14.8545 ev
|
|
|
|
! total energy = -55.54478392 Ry
|
|
Harris-Foulkes estimate = -55.54478405 Ry
|
|
estimated scf accuracy < 2.4E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97515621 Ry
|
|
hartree contribution = 6.03001029 Ry
|
|
xc contribution = -25.89293736 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01240098 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045245 -0.0060588 -0.0075840 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 36 iterations
|
|
|
|
Writing output data file fe.save
|
|
|
|
init_run : 0.19s CPU 0.23s WALL ( 1 calls)
|
|
electrons : 9.37s CPU 10.72s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 7.57s CPU 8.53s WALL ( 36 calls)
|
|
sum_band : 1.44s CPU 1.75s WALL ( 36 calls)
|
|
v_of_rho : 0.10s CPU 0.11s WALL ( 37 calls)
|
|
newd : 0.19s CPU 0.23s WALL ( 37 calls)
|
|
mix_rho : 0.04s CPU 0.05s WALL ( 36 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.08s WALL ( 2336 calls)
|
|
cegterg : 7.33s CPU 8.31s WALL ( 1152 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.08s CPU 0.10s WALL ( 1152 calls)
|
|
addusdens : 0.48s CPU 0.55s WALL ( 36 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.40s CPU 3.90s WALL ( 3602 calls)
|
|
s_psi : 0.27s CPU 0.28s WALL ( 3602 calls)
|
|
g_psi : 0.01s CPU 0.02s WALL ( 2418 calls)
|
|
cdiaghg : 2.18s CPU 2.39s WALL ( 3570 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.36s CPU 3.88s WALL ( 3602 calls)
|
|
h_psi:calbec : 0.24s CPU 0.33s WALL ( 3602 calls)
|
|
vloc_psi : 2.81s CPU 3.21s WALL ( 3602 calls)
|
|
add_vuspsi : 0.29s CPU 0.32s WALL ( 3602 calls)
|
|
|
|
General routines
|
|
calbec : 0.38s CPU 0.46s WALL ( 4754 calls)
|
|
fft : 0.15s CPU 0.21s WALL ( 1199 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 292 calls)
|
|
fftw : 2.34s CPU 2.88s WALL ( 208916 calls)
|
|
interpolate : 0.03s CPU 0.05s WALL ( 292 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.04s CPU 1.43s WALL ( 210407 calls)
|
|
|
|
PWSCF : 9.74s CPU 11.13s WALL
|
|
|
|
|
|
This run was terminated on: 15: 9: 7 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|