mirror of https://gitlab.com/QEF/q-e.git
2075 lines
86 KiB
Plaintext
2075 lines
86 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:43
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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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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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 220 109 27 5000 1779 223
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Max 222 110 28 5002 1784 226
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Sum 885 437 109 20005 7123 895
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bravais-lattice index = 1
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 421.8750 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 12.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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nstep = 50
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Noncollinear calculation without spin-orbit
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celldm(1)= 7.500000 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 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 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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O1 6.00 16.00000 O ( 1.00)
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O2 6.00 16.00000 O ( 1.00)
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2 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 O1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O2 tau( 2) = ( 0.2000000 0.2000000 0.2000000 )
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number of k points= 1 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 0.0000000), wk = 1.0000000
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Dense grid: 20005 G-vectors FFT dimensions: ( 36, 36, 36)
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Smooth grid: 7123 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 10.25Mb
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Estimated total allocated dynamical RAM > 40.99Mb
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Generating pointlists ...
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new r_m : 0.1429 (alat units) 1.0717 (a.u.) for type 1
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new r_m : 0.1429 (alat units) 1.0717 (a.u.) for type 2
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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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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.441447
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magnetization : 1.720724 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 1.720724 90.000000 0.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.435534
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magnetization : 1.717767 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 1.717767 90.000000 0.000000
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==============================================================================
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Starting wfc are 16 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 13.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.447096
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magnetization : 1.527409 0.000001 0.000001
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magnetization/charge: 0.443100 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 1.527409 89.999966 0.000034
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.441282
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magnetization : 1.524923 -0.000002 -0.000002
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magnetization/charge: 0.443126 -0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 1.524923 90.000057 -0.000057
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==============================================================================
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total cpu time spent up to now is 0.8 secs
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total energy = -63.24587658 Ry
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Harris-Foulkes estimate = -63.16498457 Ry
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estimated scf accuracy < 0.16970070 Ry
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total magnetization = 2.17 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.24 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.41E-03, avg # of iterations = 1.0
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negative rho (up, down): 5.357E-05 3.584E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.466995
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magnetization : 0.818782 -0.000008 -0.000008
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magnetization/charge: 0.236165 -0.000002 -0.000002
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polar coord.: r, theta, phi [deg] : 0.818782 90.000582 -0.000582
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.461003
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magnetization : 0.818135 0.000023 0.000023
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magnetization/charge: 0.236387 0.000007 0.000007
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polar coord.: r, theta, phi [deg] : 0.818135 89.998375 0.001625
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==============================================================================
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total cpu time spent up to now is 0.9 secs
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total energy = -63.38280978 Ry
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Harris-Foulkes estimate = -63.24461457 Ry
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estimated scf accuracy < 0.10551625 Ry
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total magnetization = 2.22 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 8.79E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.374E-05 2.510E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.466956
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magnetization : 0.819052 -0.000008 -0.000008
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magnetization/charge: 0.236245 -0.000002 -0.000002
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polar coord.: r, theta, phi [deg] : 0.819052 90.000581 -0.000581
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.460963
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magnetization : 0.818404 0.000023 0.000023
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magnetization/charge: 0.236467 0.000007 0.000007
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polar coord.: r, theta, phi [deg] : 0.818404 89.998375 0.001625
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==============================================================================
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total cpu time spent up to now is 1.1 secs
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total energy = -63.41422269 Ry
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Harris-Foulkes estimate = -63.41411834 Ry
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estimated scf accuracy < 0.00624201 Ry
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total magnetization = 2.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 5.0
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negative rho (up, down): 4.072E-06 2.566E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.465714
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magnetization : 0.751895 -0.000203 -0.000203
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magnetization/charge: 0.216952 -0.000058 -0.000058
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polar coord.: r, theta, phi [deg] : 0.751895 90.015443 -0.015443
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.459829
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magnetization : 0.751648 0.000035 0.000035
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magnetization/charge: 0.217250 0.000010 0.000010
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polar coord.: r, theta, phi [deg] : 0.751648 89.997335 0.002665
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==============================================================================
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total cpu time spent up to now is 1.2 secs
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total energy = -63.41863827 Ry
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Harris-Foulkes estimate = -63.41431419 Ry
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estimated scf accuracy < 0.00639319 Ry
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total magnetization = 2.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 3.168E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.444960
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magnetization : 0.654727 -0.001939 -0.001939
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magnetization/charge: 0.190054 -0.000563 -0.000563
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polar coord.: r, theta, phi [deg] : 0.654733 90.169709 -0.169710
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.439696
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magnetization : 0.656814 0.000048 0.000048
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magnetization/charge: 0.190951 0.000014 0.000014
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polar coord.: r, theta, phi [deg] : 0.656814 89.995778 0.004222
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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 = -63.42000596 Ry
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Harris-Foulkes estimate = -63.41879489 Ry
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estimated scf accuracy < 0.00716557 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.000E+00 2.418E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.451883
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magnetization : 0.647144 -0.001904 -0.001904
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magnetization/charge: 0.187476 -0.000551 -0.000551
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polar coord.: r, theta, phi [deg] : 0.647149 90.168545 -0.168545
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.446469
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magnetization : 0.649111 -0.000042 -0.000042
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magnetization/charge: 0.188341 -0.000012 -0.000012
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polar coord.: r, theta, phi [deg] : 0.649111 90.003741 -0.003741
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==============================================================================
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total cpu time spent up to now is 1.5 secs
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total energy = -63.41802221 Ry
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Harris-Foulkes estimate = -63.42142988 Ry
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estimated scf accuracy < 0.02038428 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 2.261E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.444976
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magnetization : 0.617026 -0.002761 -0.002761
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magnetization/charge: 0.179109 -0.000801 -0.000801
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polar coord.: r, theta, phi [deg] : 0.617038 90.256364 -0.256366
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.439750
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magnetization : 0.619980 -0.000132 -0.000132
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magnetization/charge: 0.180240 -0.000038 -0.000038
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polar coord.: r, theta, phi [deg] : 0.619980 90.012195 -0.012195
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==============================================================================
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total cpu time spent up to now is 1.6 secs
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total energy = -63.41502805 Ry
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Harris-Foulkes estimate = -63.41837390 Ry
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estimated scf accuracy < 0.01062662 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 1.582E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.446645
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magnetization : 0.621746 -0.002591 -0.002591
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magnetization/charge: 0.180392 -0.000752 -0.000752
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polar coord.: r, theta, phi [deg] : 0.621756 90.238766 -0.238769
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.441320
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magnetization : 0.624368 -0.000324 -0.000324
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magnetization/charge: 0.181433 -0.000094 -0.000094
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polar coord.: r, theta, phi [deg] : 0.624368 90.029693 -0.029693
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==============================================================================
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total cpu time spent up to now is 1.8 secs
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total energy = -63.41592758 Ry
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Harris-Foulkes estimate = -63.41513378 Ry
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estimated scf accuracy < 0.01096259 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 1.052E-02
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.448368
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magnetization : 0.625525 -0.002498 -0.002498
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magnetization/charge: 0.181397 -0.000724 -0.000724
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polar coord.: r, theta, phi [deg] : 0.625535 90.228819 -0.228821
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.442921
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magnetization : 0.627675 -0.000460 -0.000460
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magnetization/charge: 0.182309 -0.000133 -0.000133
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polar coord.: r, theta, phi [deg] : 0.627675 90.041952 -0.041952
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==============================================================================
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total cpu time spent up to now is 1.9 secs
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total energy = -63.41662296 Ry
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Harris-Foulkes estimate = -63.41599109 Ry
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estimated scf accuracy < 0.00773762 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.20E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 5.723E-03
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 3.451165
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magnetization : 0.633585 -0.002185 -0.002185
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magnetization/charge: 0.183586 -0.000633 -0.000633
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polar coord.: r, theta, phi [deg] : 0.633592 90.197604 -0.197605
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2000 0.2000 0.2000
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charge : 3.445572
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magnetization : 0.635179 -0.000664 -0.000664
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magnetization/charge: 0.184346 -0.000193 -0.000193
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polar coord.: r, theta, phi [deg] : 0.635179 90.059928 -0.059928
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==============================================================================
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total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -63.41730578 Ry
|
|
Harris-Foulkes estimate = -63.41669243 Ry
|
|
estimated scf accuracy < 0.00481979 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.02E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.000E+00 1.929E-04
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 3.453385
|
|
magnetization : 0.636260 -0.001791 -0.001791
|
|
magnetization/charge: 0.184242 -0.000518 -0.000518
|
|
polar coord.: r, theta, phi [deg] : 0.636265 90.161238 -0.161239
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.2000 0.2000 0.2000
|
|
charge : 3.447682
|
|
magnetization : 0.637166 -0.000890 -0.000890
|
|
magnetization/charge: 0.184810 -0.000258 -0.000258
|
|
polar coord.: r, theta, phi [deg] : 0.637167 90.079997 -0.079997
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -63.41755987 Ry
|
|
Harris-Foulkes estimate = -63.41740288 Ry
|
|
estimated scf accuracy < 0.00221317 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-05, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 3.455178
|
|
magnetization : 0.640233 -0.001432 -0.001432
|
|
magnetization/charge: 0.185297 -0.000414 -0.000414
|
|
polar coord.: r, theta, phi [deg] : 0.640236 90.128151 -0.128151
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.2000 0.2000 0.2000
|
|
charge : 3.449309
|
|
magnetization : 0.640556 -0.001091 -0.001091
|
|
magnetization/charge: 0.185706 -0.000316 -0.000316
|
|
polar coord.: r, theta, phi [deg] : 0.640558 90.097549 -0.097549
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -63.41776683 Ry
|
|
Harris-Foulkes estimate = -63.41771096 Ry
|
|
estimated scf accuracy < 0.00038039 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.17E-06, avg # of iterations = 13.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 3.455066
|
|
magnetization : 0.640636 -0.001471 -0.001471
|
|
magnetization/charge: 0.185419 -0.000426 -0.000426
|
|
polar coord.: r, theta, phi [deg] : 0.640640 90.131541 -0.131541
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.2000 0.2000 0.2000
|
|
charge : 3.449246
|
|
magnetization : 0.640236 -0.001318 -0.001318
|
|
magnetization/charge: 0.185616 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.640239 90.117989 -0.117989
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-26.9561 -25.6175 -18.6151 -16.7794 -10.0787 -9.3084 -8.9761 -8.9760
|
|
-7.0242 -7.0241 -4.9195 -4.9195 -2.6466 -2.6465 1.9872 2.1936
|
|
2.2690 3.1438 9.7149 9.7150
|
|
|
|
the Fermi energy is -4.2930 ev
|
|
|
|
! total energy = -63.41785180 Ry
|
|
Harris-Foulkes estimate = -63.41784917 Ry
|
|
estimated scf accuracy < 0.00000058 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -57.22452634 Ry
|
|
hartree contribution = 31.82149453 Ry
|
|
xc contribution = -13.40441811 Ry
|
|
ewald contribution = -24.61854905 Ry
|
|
smearing contrib. (-TS) = 0.00814717 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.17189723 0.17187801 0.17187801
|
|
atom 2 type 2 force = -0.17189723 -0.17187801 -0.17187801
|
|
|
|
Total force = 0.421029 Total SCF correction = 0.002366
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
energy new = -63.4178518009 Ry
|
|
|
|
new trust radius = 0.2977125452 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.022919631 0.022917068 0.022917068
|
|
O2 0.177080369 0.177082932 0.177082932
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 0.000E+00 2.300E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.395157
|
|
magnetization : 0.611474 -0.001336 -0.001336
|
|
magnetization/charge: 0.180102 -0.000393 -0.000393
|
|
polar coord.: r, theta, phi [deg] : 0.611477 90.125154 -0.125154
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.386926
|
|
magnetization : 0.611068 -0.001254 -0.001254
|
|
magnetization/charge: 0.180420 -0.000370 -0.000370
|
|
polar coord.: r, theta, phi [deg] : 0.611070 90.117546 -0.117546
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -63.35391441 Ry
|
|
Harris-Foulkes estimate = -63.36227011 Ry
|
|
estimated scf accuracy < 0.05826182 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.03 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.86E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.088E-04 5.127E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.453471
|
|
magnetization : 0.628780 -0.001345 -0.001345
|
|
magnetization/charge: 0.182072 -0.000389 -0.000389
|
|
polar coord.: r, theta, phi [deg] : 0.628783 90.122528 -0.122529
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.445186
|
|
magnetization : 0.628062 -0.001278 -0.001278
|
|
magnetization/charge: 0.182301 -0.000371 -0.000371
|
|
polar coord.: r, theta, phi [deg] : 0.628064 90.116543 -0.116543
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -63.34897971 Ry
|
|
Harris-Foulkes estimate = -63.35503293 Ry
|
|
estimated scf accuracy < 0.02682414 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.03 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-04, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.006E-04 6.181E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.440454
|
|
magnetization : 0.627255 -0.001324 -0.001324
|
|
magnetization/charge: 0.182317 -0.000385 -0.000385
|
|
polar coord.: r, theta, phi [deg] : 0.627258 90.120973 -0.120973
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.432195
|
|
magnetization : 0.626352 -0.001283 -0.001283
|
|
magnetization/charge: 0.182493 -0.000374 -0.000374
|
|
polar coord.: r, theta, phi [deg] : 0.626355 90.117334 -0.117334
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -63.35405638 Ry
|
|
Harris-Foulkes estimate = -63.35316627 Ry
|
|
estimated scf accuracy < 0.00196442 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.748E-04 5.071E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.450922
|
|
magnetization : 0.629532 -0.001323 -0.001323
|
|
magnetization/charge: 0.182424 -0.000384 -0.000384
|
|
polar coord.: r, theta, phi [deg] : 0.629535 90.120450 -0.120450
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.442656
|
|
magnetization : 0.628608 -0.001287 -0.001287
|
|
magnetization/charge: 0.182594 -0.000374 -0.000374
|
|
polar coord.: r, theta, phi [deg] : 0.628610 90.117283 -0.117283
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -63.35432521 Ry
|
|
Harris-Foulkes estimate = -63.35455859 Ry
|
|
estimated scf accuracy < 0.00053698 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.47E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 9.905E-05 3.862E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.446369
|
|
magnetization : 0.627278 -0.001311 -0.001311
|
|
magnetization/charge: 0.182011 -0.000380 -0.000380
|
|
polar coord.: r, theta, phi [deg] : 0.627281 90.119706 -0.119706
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.438090
|
|
magnetization : 0.626352 -0.001290 -0.001290
|
|
magnetization/charge: 0.182180 -0.000375 -0.000375
|
|
polar coord.: r, theta, phi [deg] : 0.626355 90.117999 -0.118000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -63.35450407 Ry
|
|
Harris-Foulkes estimate = -63.35447915 Ry
|
|
estimated scf accuracy < 0.00006911 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.76E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.560E-05 2.994E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.447505
|
|
magnetization : 0.627231 -0.001307 -0.001307
|
|
magnetization/charge: 0.181938 -0.000379 -0.000379
|
|
polar coord.: r, theta, phi [deg] : 0.627234 90.119368 -0.119368
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.439238
|
|
magnetization : 0.626294 -0.001292 -0.001292
|
|
magnetization/charge: 0.182103 -0.000376 -0.000376
|
|
polar coord.: r, theta, phi [deg] : 0.626297 90.118153 -0.118153
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -63.35465021 Ry
|
|
Harris-Foulkes estimate = -63.35452968 Ry
|
|
estimated scf accuracy < 0.00001237 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.831E-05 2.278E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.447810
|
|
magnetization : 0.626657 -0.001296 -0.001296
|
|
magnetization/charge: 0.181755 -0.000376 -0.000376
|
|
polar coord.: r, theta, phi [deg] : 0.626660 90.118504 -0.118505
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.439545
|
|
magnetization : 0.625715 -0.001293 -0.001293
|
|
magnetization/charge: 0.181918 -0.000376 -0.000376
|
|
polar coord.: r, theta, phi [deg] : 0.625718 90.118422 -0.118423
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -63.35479690 Ry
|
|
Harris-Foulkes estimate = -63.35465251 Ry
|
|
estimated scf accuracy < 0.00000128 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-08, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0229 0.0229 0.0229
|
|
charge : 3.448070
|
|
magnetization : 0.626556 -0.001291 -0.001291
|
|
magnetization/charge: 0.181712 -0.000375 -0.000375
|
|
polar coord.: r, theta, phi [deg] : 0.626559 90.118096 -0.118096
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1771 0.1771 0.1771
|
|
charge : 3.439791
|
|
magnetization : 0.625595 -0.001297 -0.001297
|
|
magnetization/charge: 0.181870 -0.000377 -0.000377
|
|
polar coord.: r, theta, phi [deg] : 0.625598 90.118796 -0.118796
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-34.1597 -33.0306 -16.3362 -14.5293 -12.3199 -12.3198 -11.2148 -10.3960
|
|
-10.3960 -10.2341 -2.7742 -2.7742 -0.4332 -0.4331 1.8652 2.1575
|
|
9.4870 9.4871 10.0203 10.5002
|
|
|
|
the Fermi energy is -2.1476 ev
|
|
|
|
! total energy = -63.35500104 Ry
|
|
Harris-Foulkes estimate = -63.35479828 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -70.04819935 Ry
|
|
hartree contribution = 37.79828572 Ry
|
|
xc contribution = -13.92566630 Ry
|
|
ewald contribution = -17.18757086 Ry
|
|
smearing contrib. (-TS) = 0.00814975 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.55117103 -0.55118826 -0.55118826
|
|
atom 2 type 2 force = 0.55117103 0.55118826 0.55118826
|
|
|
|
Total force = 1.350116 Total SCF correction = 0.000729
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -63.4178518009 Ry
|
|
energy new = -63.3550010351 Ry
|
|
|
|
CASE: energy _new > energy _old
|
|
|
|
new trust radius = 0.1098929398 bohr
|
|
new conv_thr = 0.0000010000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.008460193 0.008459247 0.008459247
|
|
O2 0.191539807 0.191540753 0.191540753
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 0.000E+00 5.916E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.513503
|
|
magnetization : 0.630800 -0.001301 -0.001301
|
|
magnetization/charge: 0.179536 -0.000370 -0.000370
|
|
polar coord.: r, theta, phi [deg] : 0.630803 90.118187 -0.118187
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.506895
|
|
magnetization : 0.630094 -0.001304 -0.001304
|
|
magnetization/charge: 0.179673 -0.000372 -0.000372
|
|
polar coord.: r, theta, phi [deg] : 0.630097 90.118578 -0.118578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -63.46628030 Ry
|
|
Harris-Foulkes estimate = -63.47202613 Ry
|
|
estimated scf accuracy < 0.03099286 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.842E-06 1.483E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.474150
|
|
magnetization : 0.630262 -0.001295 -0.001295
|
|
magnetization/charge: 0.181415 -0.000373 -0.000373
|
|
polar coord.: r, theta, phi [deg] : 0.630265 90.117725 -0.117726
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.467585
|
|
magnetization : 0.629578 -0.001308 -0.001308
|
|
magnetization/charge: 0.181561 -0.000377 -0.000377
|
|
polar coord.: r, theta, phi [deg] : 0.629580 90.119055 -0.119055
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -63.46310542 Ry
|
|
Harris-Foulkes estimate = -63.46705779 Ry
|
|
estimated scf accuracy < 0.01332111 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-04, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 8.090E-05 3.361E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.474573
|
|
magnetization : 0.639143 -0.001318 -0.001318
|
|
magnetization/charge: 0.183949 -0.000379 -0.000379
|
|
polar coord.: r, theta, phi [deg] : 0.639146 90.118157 -0.118157
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.468050
|
|
magnetization : 0.638457 -0.001318 -0.001318
|
|
magnetization/charge: 0.184097 -0.000380 -0.000380
|
|
polar coord.: r, theta, phi [deg] : 0.638459 90.118242 -0.118243
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -63.46560671 Ry
|
|
Harris-Foulkes estimate = -63.46512473 Ry
|
|
estimated scf accuracy < 0.00111073 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.26E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.590E-05 2.750E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.476010
|
|
magnetization : 0.641135 -0.001322 -0.001322
|
|
magnetization/charge: 0.184446 -0.000380 -0.000380
|
|
polar coord.: r, theta, phi [deg] : 0.641137 90.118104 -0.118104
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.469442
|
|
magnetization : 0.640467 -0.001322 -0.001322
|
|
magnetization/charge: 0.184602 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.640470 90.118273 -0.118274
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -63.46584886 Ry
|
|
Harris-Foulkes estimate = -63.46570756 Ry
|
|
estimated scf accuracy < 0.00002382 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.643E-05 2.036E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.476277
|
|
magnetization : 0.643936 -0.001328 -0.001328
|
|
magnetization/charge: 0.185237 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643939 90.118123 -0.118123
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.469728
|
|
magnetization : 0.643248 -0.001328 -0.001328
|
|
magnetization/charge: 0.185389 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.643251 90.118292 -0.118293
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -63.46596110 Ry
|
|
Harris-Foulkes estimate = -63.46585571 Ry
|
|
estimated scf accuracy < 0.00000828 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.90E-08, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0085 0.0085 0.0085
|
|
charge : 3.475682
|
|
magnetization : 0.644456 -0.001332 -0.001332
|
|
magnetization/charge: 0.185419 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.644459 90.118381 -0.118381
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1915 0.1915 0.1915
|
|
charge : 3.469111
|
|
magnetization : 0.643783 -0.001327 -0.001327
|
|
magnetization/charge: 0.185576 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.643786 90.118095 -0.118096
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-29.0600 -27.7962 -17.8414 -16.0032 -10.5170 -9.9229 -9.9229 -9.6781
|
|
-7.9801 -7.9801 -4.3255 -4.3255 -2.0136 -2.0136 1.8700 2.1268
|
|
5.0579 6.0311 9.5570 9.5571
|
|
|
|
the Fermi energy is -3.6990 ev
|
|
|
|
! total energy = -63.46607871 Ry
|
|
Harris-Foulkes estimate = -63.46596400 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -61.26478143 Ry
|
|
hartree contribution = 33.71242882 Ry
|
|
xc contribution = -13.55100442 Ry
|
|
ewald contribution = -22.37086986 Ry
|
|
smearing contrib. (-TS) = 0.00814817 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.06642236 0.06642279 0.06642279
|
|
atom 2 type 2 force = -0.06642236 -0.06642279 -0.06642279
|
|
|
|
Total force = 0.162702 Total SCF correction = 0.002371
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -63.4178518009 Ry
|
|
energy new = -63.4660787097 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0692135203 bohr
|
|
new conv_thr = 0.0000006642 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.013787511 0.013787677 0.013787677
|
|
O2 0.186212489 0.186212323 0.186212323
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 0.000E+00 1.929E-04
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.462461
|
|
magnetization : 0.641176 -0.001326 -0.001326
|
|
magnetization/charge: 0.185179 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.641179 90.118450 -0.118450
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.455369
|
|
magnetization : 0.640441 -0.001317 -0.001317
|
|
magnetization/charge: 0.185347 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.640444 90.117833 -0.117833
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -63.46735749 Ry
|
|
Harris-Foulkes estimate = -63.46782042 Ry
|
|
estimated scf accuracy < 0.00326468 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.72E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.000E+00 5.851E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.475903
|
|
magnetization : 0.643825 -0.001329 -0.001329
|
|
magnetization/charge: 0.185225 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643828 90.118240 -0.118241
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.468814
|
|
magnetization : 0.643054 -0.001328 -0.001328
|
|
magnetization/charge: 0.185382 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.643057 90.118308 -0.118308
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -63.46713261 Ry
|
|
Harris-Foulkes estimate = -63.46742481 Ry
|
|
estimated scf accuracy < 0.00148917 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.751E-06 1.190E-02
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.473669
|
|
magnetization : 0.642647 -0.001323 -0.001323
|
|
magnetization/charge: 0.185005 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.642650 90.117932 -0.117933
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.466543
|
|
magnetization : 0.641884 -0.001331 -0.001331
|
|
magnetization/charge: 0.185165 -0.000384 -0.000384
|
|
polar coord.: r, theta, phi [deg] : 0.641886 90.118832 -0.118833
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -63.46741327 Ry
|
|
Harris-Foulkes estimate = -63.46736388 Ry
|
|
estimated scf accuracy < 0.00011636 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.70E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.151E-06 9.216E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.475096
|
|
magnetization : 0.642805 -0.001325 -0.001325
|
|
magnetization/charge: 0.184975 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.642808 90.118065 -0.118065
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.468008
|
|
magnetization : 0.642024 -0.001330 -0.001330
|
|
magnetization/charge: 0.185128 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.642027 90.118652 -0.118653
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -63.46745536 Ry
|
|
Harris-Foulkes estimate = -63.46743233 Ry
|
|
estimated scf accuracy < 0.00000923 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.69E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.553E-08 6.752E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.474219
|
|
magnetization : 0.642133 -0.001326 -0.001326
|
|
magnetization/charge: 0.184828 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642136 90.118285 -0.118285
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.467131
|
|
magnetization : 0.641363 -0.001325 -0.001325
|
|
magnetization/charge: 0.184984 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.641366 90.118324 -0.118324
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -63.46747660 Ry
|
|
Harris-Foulkes estimate = -63.46745854 Ry
|
|
estimated scf accuracy < 0.00000325 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-08, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0138 0.0138 0.0138
|
|
charge : 3.474747
|
|
magnetization : 0.641962 -0.001325 -0.001325
|
|
magnetization/charge: 0.184751 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.641965 90.118223 -0.118223
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1862 0.1862 0.1862
|
|
charge : 3.467634
|
|
magnetization : 0.641202 -0.001324 -0.001324
|
|
magnetization/charge: 0.184910 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.641204 90.118315 -0.118315
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-30.7056 -29.4887 -17.3031 -15.4691 -10.7817 -10.6725 -10.6725 -9.8891
|
|
-8.7343 -8.7343 -3.8428 -3.8428 -1.5080 -1.5080 1.9490 2.2364
|
|
7.1691 8.0878 9.5925 9.5925
|
|
|
|
the Fermi energy is -3.2162 ev
|
|
|
|
! total energy = -63.46751984 Ry
|
|
Harris-Foulkes estimate = -63.46747788 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -64.20761396 Ry
|
|
hartree contribution = 35.09178759 Ry
|
|
xc contribution = -13.67103762 Ry
|
|
ewald contribution = -20.68880529 Ry
|
|
smearing contrib. (-TS) = 0.00814944 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.06703527 -0.06703517 -0.06703517
|
|
atom 2 type 2 force = 0.06703527 0.06703517 0.06703517
|
|
|
|
Total force = 0.164202 Total SCF correction = 0.000584
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -63.4660787097 Ry
|
|
energy new = -63.4675198367 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0347656009 bohr
|
|
new conv_thr = 0.0000001441 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.011111603 0.011111245 0.011111245
|
|
O2 0.188888397 0.188888755 0.188888755
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.482993
|
|
magnetization : 0.643097 -0.001327 -0.001327
|
|
magnetization/charge: 0.184639 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.643100 90.118220 -0.118220
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.476176
|
|
magnetization : 0.642366 -0.001326 -0.001326
|
|
magnetization/charge: 0.184791 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642369 90.118299 -0.118300
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -63.47073491 Ry
|
|
Harris-Foulkes estimate = -63.47087046 Ry
|
|
estimated scf accuracy < 0.00089569 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.46E-06, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.000E+00 7.716E-04
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.476084
|
|
magnetization : 0.642222 -0.001325 -0.001325
|
|
magnetization/charge: 0.184754 -0.000381 -0.000381
|
|
polar coord.: r, theta, phi [deg] : 0.642224 90.118253 -0.118253
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.469274
|
|
magnetization : 0.641490 -0.001324 -0.001324
|
|
magnetization/charge: 0.184906 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.641493 90.118289 -0.118289
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -63.47064747 Ry
|
|
Harris-Foulkes estimate = -63.47075502 Ry
|
|
estimated scf accuracy < 0.00039933 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.33E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.000E+00 4.158E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.476808
|
|
magnetization : 0.643160 -0.001328 -0.001328
|
|
magnetization/charge: 0.184986 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643162 90.118261 -0.118262
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.469998
|
|
magnetization : 0.642430 -0.001326 -0.001326
|
|
magnetization/charge: 0.185138 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642432 90.118273 -0.118273
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -63.47076719 Ry
|
|
Harris-Foulkes estimate = -63.47070916 Ry
|
|
estimated scf accuracy < 0.00003201 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.000E+00 2.615E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.476358
|
|
magnetization : 0.643233 -0.001328 -0.001328
|
|
magnetization/charge: 0.185031 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643236 90.118266 -0.118266
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.469546
|
|
magnetization : 0.642506 -0.001326 -0.001326
|
|
magnetization/charge: 0.185184 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642509 90.118265 -0.118266
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -63.47075330 Ry
|
|
Harris-Foulkes estimate = -63.47077189 Ry
|
|
estimated scf accuracy < 0.00000111 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.29E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.000E+00 1.350E-03
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.476683
|
|
magnetization : 0.643540 -0.001328 -0.001328
|
|
magnetization/charge: 0.185102 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643542 90.118263 -0.118263
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.469872
|
|
magnetization : 0.642814 -0.001327 -0.001327
|
|
magnetization/charge: 0.185256 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642817 90.118262 -0.118262
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -63.47074139 Ry
|
|
Harris-Foulkes estimate = -63.47075390 Ry
|
|
estimated scf accuracy < 0.00000071 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.92E-09, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0111 0.0111 0.0111
|
|
charge : 3.476667
|
|
magnetization : 0.643711 -0.001329 -0.001329
|
|
magnetization/charge: 0.185152 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643714 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1889 0.1889 0.1889
|
|
charge : 3.469857
|
|
magnetization : 0.642986 -0.001327 -0.001327
|
|
magnetization/charge: 0.185306 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.642989 90.118271 -0.118272
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-29.8432 -28.6015 -17.5741 -15.7379 -10.6454 -10.2762 -10.2762 -9.7808
|
|
-8.3352 -8.3352 -4.0941 -4.0941 -1.7681 -1.7681 1.9722 2.2618
|
|
6.0987 7.0608 9.6247 9.6247
|
|
|
|
the Fermi energy is -3.4675 ev
|
|
|
|
! total energy = -63.47077937 Ry
|
|
Harris-Foulkes estimate = -63.47074163 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -62.69089623 Ry
|
|
hartree contribution = 34.38321168 Ry
|
|
xc contribution = -13.60863441 Ry
|
|
ewald contribution = -21.56260940 Ry
|
|
smearing contrib. (-TS) = 0.00814898 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00931872 0.00931873 0.00931873
|
|
atom 2 type 2 force = -0.00931872 -0.00931873 -0.00931873
|
|
|
|
Total force = 0.022826 Total SCF correction = 0.000404
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -63.4675198367 Ry
|
|
energy new = -63.4707793684 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0042430180 bohr
|
|
new conv_thr = 0.0000000932 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.011438186 0.011437895 0.011437895
|
|
O2 0.188561814 0.188562105 0.188562105
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0114 0.0114 0.0114
|
|
charge : 3.475833
|
|
magnetization : 0.643558 -0.001328 -0.001328
|
|
magnetization/charge: 0.185152 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643560 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1886 0.1886 0.1886
|
|
charge : 3.468988
|
|
magnetization : 0.642829 -0.001327 -0.001327
|
|
magnetization/charge: 0.185307 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.642832 90.118271 -0.118271
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -63.47085685 Ry
|
|
Harris-Foulkes estimate = -63.47085824 Ry
|
|
estimated scf accuracy < 0.00001232 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-07, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0114 0.0114 0.0114
|
|
charge : 3.476582
|
|
magnetization : 0.643679 -0.001329 -0.001329
|
|
magnetization/charge: 0.185147 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643682 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1886 0.1886 0.1886
|
|
charge : 3.469736
|
|
magnetization : 0.642950 -0.001327 -0.001327
|
|
magnetization/charge: 0.185302 -0.000383 -0.000383
|
|
polar coord.: r, theta, phi [deg] : 0.642953 90.118270 -0.118271
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -63.47085631 Ry
|
|
Harris-Foulkes estimate = -63.47085725 Ry
|
|
estimated scf accuracy < 0.00000533 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-08, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0114 0.0114 0.0114
|
|
charge : 3.476632
|
|
magnetization : 0.643639 -0.001328 -0.001328
|
|
magnetization/charge: 0.185133 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643642 90.118259 -0.118259
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1886 0.1886 0.1886
|
|
charge : 3.469785
|
|
magnetization : 0.642911 -0.001327 -0.001327
|
|
magnetization/charge: 0.185289 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642914 90.118270 -0.118270
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -63.47085604 Ry
|
|
Harris-Foulkes estimate = -63.47085705 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.91E-09, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0114 0.0114 0.0114
|
|
charge : 3.476469
|
|
magnetization : 0.643552 -0.001328 -0.001328
|
|
magnetization/charge: 0.185117 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643555 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1886 0.1886 0.1886
|
|
charge : 3.469624
|
|
magnetization : 0.642824 -0.001327 -0.001327
|
|
magnetization/charge: 0.185272 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642826 90.118275 -0.118275
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-29.9425 -28.7044 -17.5397 -15.7028 -10.6606 -10.3208 -10.3208 -9.7912
|
|
-8.3803 -8.3803 -4.0629 -4.0629 -1.7356 -1.7356 2.0026 2.2915
|
|
6.2279 7.1880 9.6236 9.6236
|
|
|
|
the Fermi energy is -3.4363 ev
|
|
|
|
! total energy = -63.47085804 Ry
|
|
Harris-Foulkes estimate = -63.47085610 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -62.87051455 Ry
|
|
hartree contribution = 34.46638731 Ry
|
|
xc contribution = -13.61568500 Ry
|
|
ewald contribution = -21.45919485 Ry
|
|
smearing contrib. (-TS) = 0.00814906 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00107724 0.00107726 0.00107726
|
|
atom 2 type 2 force = -0.00107724 -0.00107726 -0.00107726
|
|
|
|
Total force = 0.002639 Total SCF correction = 0.000151
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -63.4707793684 Ry
|
|
energy new = -63.4708580355 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0005546112 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.011480872 0.011480593 0.011480593
|
|
O2 0.188519128 0.188519407 0.188519407
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
per-process dynamical memory: 17.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.28E-09, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0115 0.0115 0.0115
|
|
charge : 3.476384
|
|
magnetization : 0.643534 -0.001328 -0.001328
|
|
magnetization/charge: 0.185116 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643537 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1885 0.1885 0.1885
|
|
charge : 3.469534
|
|
magnetization : 0.642806 -0.001327 -0.001327
|
|
magnetization/charge: 0.185272 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642809 90.118274 -0.118274
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -63.47085919 Ry
|
|
Harris-Foulkes estimate = -63.47085926 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-09, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0115 0.0115 0.0115
|
|
charge : 3.476531
|
|
magnetization : 0.643551 -0.001328 -0.001328
|
|
magnetization/charge: 0.185113 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643554 90.118258 -0.118258
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1885 0.1885 0.1885
|
|
charge : 3.469680
|
|
magnetization : 0.642823 -0.001327 -0.001327
|
|
magnetization/charge: 0.185269 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642826 90.118275 -0.118275
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -63.47085915 Ry
|
|
Harris-Foulkes estimate = -63.47085920 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 2.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0115 0.0115 0.0115
|
|
charge : 3.476518
|
|
magnetization : 0.643531 -0.001328 -0.001328
|
|
magnetization/charge: 0.185108 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.643533 90.118260 -0.118260
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.1885 0.1885 0.1885
|
|
charge : 3.469668
|
|
magnetization : 0.642802 -0.001327 -0.001327
|
|
magnetization/charge: 0.185263 -0.000382 -0.000382
|
|
polar coord.: r, theta, phi [deg] : 0.642805 90.118273 -0.118273
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 895 PWs) bands (ev):
|
|
|
|
-29.9566 -28.7187 -17.5362 -15.6997 -10.6635 -10.3276 -10.3276 -9.7942
|
|
-8.3871 -8.3871 -4.0598 -4.0598 -1.7323 -1.7323 2.0050 2.2926
|
|
6.2437 7.2040 9.6223 9.6223
|
|
|
|
the Fermi energy is -3.4332 ev
|
|
|
|
! total energy = -63.47085919 Ry
|
|
Harris-Foulkes estimate = -63.47085917 Ry
|
|
estimated scf accuracy < 9.3E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -62.89482037 Ry
|
|
hartree contribution = 34.47824339 Ry
|
|
xc contribution = -13.61681855 Ry
|
|
ewald contribution = -21.44561272 Ry
|
|
smearing contrib. (-TS) = 0.00814907 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00002275 0.00002272 0.00002272
|
|
atom 2 type 2 force = -0.00002275 -0.00002272 -0.00002272
|
|
|
|
Total force = 0.000056 Total SCF correction = 0.000107
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
bfgs converged in 7 scf cycles and 5 bfgs steps
|
|
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -63.4708591867 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
O1 0.011480872 0.011480593 0.011480593
|
|
O2 0.188519128 0.188519407 0.188519407
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file o2.save
|
|
|
|
init_run : 0.37s CPU 0.50s WALL ( 1 calls)
|
|
electrons : 6.75s CPU 7.43s WALL ( 7 calls)
|
|
update_pot : 0.50s CPU 0.52s WALL ( 6 calls)
|
|
forces : 0.34s CPU 0.35s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.85s CPU 2.02s WALL ( 47 calls)
|
|
sum_band : 1.96s CPU 2.16s WALL ( 47 calls)
|
|
v_of_rho : 2.18s CPU 2.31s WALL ( 53 calls)
|
|
newd : 0.70s CPU 0.73s WALL ( 53 calls)
|
|
mix_rho : 0.21s CPU 0.25s WALL ( 47 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 95 calls)
|
|
cegterg : 1.82s CPU 1.99s WALL ( 47 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 47 calls)
|
|
addusdens : 1.35s CPU 1.49s WALL ( 47 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.98s CPU 1.11s WALL ( 156 calls)
|
|
s_psi : 0.07s CPU 0.07s WALL ( 156 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 108 calls)
|
|
cdiaghg : 0.25s CPU 0.22s WALL ( 148 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.98s CPU 1.11s WALL ( 156 calls)
|
|
h_psi:calbec : 0.08s CPU 0.08s WALL ( 156 calls)
|
|
vloc_psi : 0.84s CPU 0.96s WALL ( 156 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 156 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.12s WALL ( 231 calls)
|
|
fft : 1.12s CPU 1.27s WALL ( 2482 calls)
|
|
ffts : 0.08s CPU 0.06s WALL ( 400 calls)
|
|
fftw : 0.76s CPU 0.93s WALL ( 11456 calls)
|
|
interpolate : 0.26s CPU 0.29s WALL ( 400 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.51s CPU 0.65s WALL ( 14338 calls)
|
|
|
|
PWSCF : 8.84s CPU 9.72s WALL
|
|
|
|
|
|
This run was terminated on: 15: 9:53 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|