mirror of https://gitlab.com/QEF/q-e.git
897 lines
38 KiB
Plaintext
897 lines
38 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12: 1
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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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Serial version
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Reading input from noncolin-constrain_total.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-09
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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2 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
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k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
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k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
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k( 9) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0312500
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k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
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k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
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k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500
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k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
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k( 20) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
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k( 22) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 24) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500
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k( 25) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500
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k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
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k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500
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k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
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k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 20.16 MB
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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External magnetic field: -1.40219 -1.85888 -2.32843
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 1.418059 1.881828 2.356304
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magnetization/charge: 0.212774 0.282360 0.353553
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polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
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==============================================================================
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Starting wfc are 12 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 9.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 13.8
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External magnetic field: 0.13056 0.17370 0.21696
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total cpu time spent up to now is 2.5 secs
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total energy = -49.81719842 Ry
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Harris-Foulkes estimate = -91.11127859 Ry
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estimated scf accuracy < 2.17499733 Ry
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total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell
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absolute magnetization = 8.00 Bohr mag/cell
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Magnetic field = 0.1305631 0.1736956 0.2169555 Ry
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lambda = 0.50 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.4
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External magnetic field: -0.20589 -0.27371 -0.34184
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total cpu time spent up to now is 3.7 secs
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total energy = -54.06914925 Ry
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Harris-Foulkes estimate = -56.28645457 Ry
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estimated scf accuracy < 0.19951793 Ry
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total magnetization = 1.60 2.13 2.66 Bohr mag/cell
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absolute magnetization = 3.77 Bohr mag/cell
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Magnetic field = -0.2058912 -0.2737109 -0.3418413 Ry
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lambda = 0.50 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 4.6
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External magnetic field: 0.07343 0.09771 0.12206
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total cpu time spent up to now is 4.4 secs
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total energy = -53.83961407 Ry
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Harris-Foulkes estimate = -57.46785425 Ry
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estimated scf accuracy < 0.65781043 Ry
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total magnetization = -1.99 -2.64 -3.30 Bohr mag/cell
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absolute magnetization = 4.67 Bohr mag/cell
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Magnetic field = 0.0734254 0.0977135 0.1220605 Ry
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lambda = 0.50 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.49E-03, avg # of iterations = 1.1
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External magnetic field: -0.00170 -0.00227 -0.00286
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total cpu time spent up to now is 4.9 secs
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total energy = -55.41631842 Ry
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Harris-Foulkes estimate = -55.87270614 Ry
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estimated scf accuracy < 0.14273868 Ry
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total magnetization = 1.36 1.81 2.26 Bohr mag/cell
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absolute magnetization = 3.19 Bohr mag/cell
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Magnetic field = -0.0017029 -0.0022734 -0.0028561 Ry
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lambda = 0.50 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.78E-03, avg # of iterations = 1.0
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External magnetic field: 0.00018 0.00025 0.00030
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total cpu time spent up to now is 5.3 secs
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total energy = -55.54600526 Ry
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Harris-Foulkes estimate = -55.54495957 Ry
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estimated scf accuracy < 0.00269714 Ry
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total magnetization = 0.41 0.54 0.68 Bohr mag/cell
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absolute magnetization = 0.99 Bohr mag/cell
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Magnetic field = 0.0001828 0.0002494 0.0003005 Ry
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lambda = 0.50 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 4.4
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External magnetic field: -0.03679 -0.04793 -0.05955
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total cpu time spent up to now is 6.1 secs
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total energy = -55.52131512 Ry
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Harris-Foulkes estimate = -55.54670384 Ry
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estimated scf accuracy < 0.00468207 Ry
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total magnetization = 0.47 0.62 0.77 Bohr mag/cell
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absolute magnetization = 1.12 Bohr mag/cell
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Magnetic field = -0.0367887 -0.0479304 -0.0595532 Ry
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lambda = 0.50 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 1.6
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External magnetic field: -0.03764 -0.04948 -0.06163
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total cpu time spent up to now is 6.6 secs
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total energy = -55.65322494 Ry
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Harris-Foulkes estimate = -55.64638115 Ry
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estimated scf accuracy < 0.15316408 Ry
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total magnetization = -0.72 -0.93 -1.16 Bohr mag/cell
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absolute magnetization = 1.65 Bohr mag/cell
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Magnetic field = -0.0376400 -0.0494799 -0.0616256 Ry
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lambda = 0.50 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 1.5
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External magnetic field: -0.03952 -0.04999 -0.06161
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total cpu time spent up to now is 7.1 secs
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total energy = -55.65613461 Ry
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Harris-Foulkes estimate = -55.65329192 Ry
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estimated scf accuracy < 0.15844683 Ry
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total magnetization = -0.73 -0.96 -1.19 Bohr mag/cell
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absolute magnetization = 1.70 Bohr mag/cell
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Magnetic field = -0.0395191 -0.0499928 -0.0616137 Ry
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lambda = 0.50 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 2.0
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External magnetic field: -0.07154 -0.09400 -0.11704
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total cpu time spent up to now is 7.7 secs
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total energy = -55.86918236 Ry
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Harris-Foulkes estimate = -55.65618287 Ry
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estimated scf accuracy < 0.16055203 Ry
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total magnetization = -0.78 -0.96 -1.18 Bohr mag/cell
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absolute magnetization = 1.71 Bohr mag/cell
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Magnetic field = -0.0715409 -0.0940001 -0.1170410 Ry
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lambda = 0.50 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 1.7
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External magnetic field: -0.00267 -0.00356 -0.00447
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total cpu time spent up to now is 8.2 secs
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total energy = -55.27821072 Ry
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Harris-Foulkes estimate = -55.92610571 Ry
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estimated scf accuracy < 0.34895372 Ry
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total magnetization = -1.39 -1.82 -2.26 Bohr mag/cell
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absolute magnetization = 3.22 Bohr mag/cell
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Magnetic field = -0.0026686 -0.0035649 -0.0044662 Ry
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lambda = 0.50 Ry
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iteration # 11 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.37E-05, avg # of iterations = 1.2
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External magnetic field: 0.02313 0.03101 0.03870
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total cpu time spent up to now is 8.7 secs
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total energy = -55.55076137 Ry
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Harris-Foulkes estimate = -55.54455977 Ry
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estimated scf accuracy < 0.00238258 Ry
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total magnetization = 0.34 0.45 0.57 Bohr mag/cell
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absolute magnetization = 0.83 Bohr mag/cell
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Magnetic field = 0.0231300 0.0310070 0.0387023 Ry
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lambda = 0.50 Ry
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iteration # 12 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 1.4
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External magnetic field: 0.02685 0.03558 0.04472
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total cpu time spent up to now is 9.2 secs
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total energy = -55.59907055 Ry
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Harris-Foulkes estimate = -55.58730259 Ry
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estimated scf accuracy < 0.05335099 Ry
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total magnetization = 0.82 1.09 1.36 Bohr mag/cell
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absolute magnetization = 1.93 Bohr mag/cell
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Magnetic field = 0.0268471 0.0355772 0.0447198 Ry
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lambda = 0.50 Ry
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iteration # 13 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 1.0
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External magnetic field: -0.00483 -0.01315 -0.00769
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total cpu time spent up to now is 9.6 secs
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total energy = -55.50151481 Ry
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Harris-Foulkes estimate = -55.59960381 Ry
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estimated scf accuracy < 0.06121387 Ry
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total magnetization = 0.87 1.16 1.45 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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Magnetic field = -0.0048331 -0.0131538 -0.0076874 Ry
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lambda = 0.50 Ry
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iteration # 14 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 4.5
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External magnetic field: -0.01355 -0.00193 -0.02473
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total cpu time spent up to now is 10.3 secs
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total energy = -55.54402049 Ry
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Harris-Foulkes estimate = -55.54629565 Ry
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estimated scf accuracy < 0.00348391 Ry
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total magnetization = 0.28 0.12 0.48 Bohr mag/cell
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absolute magnetization = 0.62 Bohr mag/cell
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Magnetic field = -0.0135495 -0.0019307 -0.0247308 Ry
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lambda = 0.50 Ry
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iteration # 15 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 3.5
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External magnetic field: -0.00845 -0.01089 -0.01381
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total cpu time spent up to now is 11.0 secs
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total energy = -55.54203363 Ry
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Harris-Foulkes estimate = -55.55253387 Ry
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estimated scf accuracy < 0.02037009 Ry
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total magnetization = 0.01 0.62 -0.06 Bohr mag/cell
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absolute magnetization = 0.71 Bohr mag/cell
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Magnetic field = -0.0084464 -0.0108948 -0.0138112 Ry
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lambda = 0.50 Ry
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iteration # 16 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 3.9
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External magnetic field: 0.00089 0.00115 0.00147
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total cpu time spent up to now is 11.6 secs
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total energy = -55.53935312 Ry
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Harris-Foulkes estimate = -55.54667212 Ry
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estimated scf accuracy < 0.00334751 Ry
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total magnetization = 0.15 0.22 0.26 Bohr mag/cell
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absolute magnetization = 0.44 Bohr mag/cell
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Magnetic field = 0.0008881 0.0011455 0.0014737 Ry
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lambda = 0.50 Ry
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iteration # 17 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 1.0
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External magnetic field: 0.00110 -0.00206 -0.00389
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total cpu time spent up to now is 12.1 secs
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total energy = -55.54493678 Ry
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Harris-Foulkes estimate = -55.54664921 Ry
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estimated scf accuracy < 0.00457246 Ry
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total magnetization = 0.46 0.61 0.76 Bohr mag/cell
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absolute magnetization = 1.09 Bohr mag/cell
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Magnetic field = 0.0011013 -0.0020619 -0.0038893 Ry
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lambda = 0.50 Ry
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iteration # 18 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.98E-05, avg # of iterations = 1.0
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External magnetic field: 0.00570 0.00759 0.00958
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total cpu time spent up to now is 12.6 secs
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total energy = -55.54826906 Ry
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Harris-Foulkes estimate = -55.54547862 Ry
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estimated scf accuracy < 0.00206164 Ry
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total magnetization = 0.48 0.51 0.60 Bohr mag/cell
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absolute magnetization = 0.94 Bohr mag/cell
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Magnetic field = 0.0057040 0.0075885 0.0095824 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00585 0.00740 0.00993
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
total energy = -55.55235408 Ry
|
|
Harris-Foulkes estimate = -55.55228984 Ry
|
|
estimated scf accuracy < 0.01362048 Ry
|
|
|
|
total magnetization = 0.58 0.78 0.97 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = 0.0058524 0.0074017 0.0099332 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00401 -0.00518 -0.00648
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
total energy = -55.53887002 Ry
|
|
Harris-Foulkes estimate = -55.55236209 Ry
|
|
estimated scf accuracy < 0.01370848 Ry
|
|
|
|
total magnetization = 0.59 0.77 0.98 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = -0.0040111 -0.0051845 -0.0064797 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00296 -0.00379 -0.00471
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -55.54492275 Ry
|
|
Harris-Foulkes estimate = -55.54483050 Ry
|
|
estimated scf accuracy < 0.00019603 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.54 Bohr mag/cell
|
|
absolute magnetization = 0.80 Bohr mag/cell
|
|
Magnetic field = -0.0029593 -0.0037895 -0.0047052 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00294 -0.00372 -0.00471
|
|
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
total energy = -55.54500279 Ry
|
|
Harris-Foulkes estimate = -55.54500744 Ry
|
|
estimated scf accuracy < 0.00058460 Ry
|
|
|
|
total magnetization = 0.35 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.87 Bohr mag/cell
|
|
Magnetic field = -0.0029375 -0.0037163 -0.0047129 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00563 -0.00754 -0.00921
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
|
|
total energy = -55.54429584 Ry
|
|
Harris-Foulkes estimate = -55.54500498 Ry
|
|
estimated scf accuracy < 0.00052143 Ry
|
|
|
|
total magnetization = 0.36 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.88 Bohr mag/cell
|
|
Magnetic field = -0.0056311 -0.0075385 -0.0092089 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00647 -0.00849 -0.01069
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -55.54506242 Ry
|
|
Harris-Foulkes estimate = -55.54489742 Ry
|
|
estimated scf accuracy < 0.00019727 Ry
|
|
|
|
total magnetization = 0.27 0.36 0.46 Bohr mag/cell
|
|
absolute magnetization = 0.69 Bohr mag/cell
|
|
Magnetic field = -0.0064673 -0.0084866 -0.0106941 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00476 -0.00673 -0.00779
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -55.54459067 Ry
|
|
Harris-Foulkes estimate = -55.54511745 Ry
|
|
estimated scf accuracy < 0.00061339 Ry
|
|
|
|
total magnetization = 0.24 0.33 0.41 Bohr mag/cell
|
|
absolute magnetization = 0.64 Bohr mag/cell
|
|
Magnetic field = -0.0047558 -0.0067335 -0.0077856 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00430 -0.00596 -0.00749
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -55.54476901 Ry
|
|
Harris-Foulkes estimate = -55.54479888 Ry
|
|
estimated scf accuracy < 0.00001918 Ry
|
|
|
|
total magnetization = 0.30 0.38 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.74 Bohr mag/cell
|
|
Magnetic field = -0.0042967 -0.0059617 -0.0074870 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00456 -0.00603 -0.00747
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -55.54478198 Ry
|
|
Harris-Foulkes estimate = -55.54478305 Ry
|
|
estimated scf accuracy < 0.00000339 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0045618 -0.0060319 -0.0074690 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00503 -0.00673 -0.00840
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -55.54479382 Ry
|
|
Harris-Foulkes estimate = -55.54478328 Ry
|
|
estimated scf accuracy < 0.00000095 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0050346 -0.0067316 -0.0083959 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-08, avg # of iterations = 1.1
|
|
External magnetic field: -0.00449 -0.00600 -0.00749
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -55.54475932 Ry
|
|
Harris-Foulkes estimate = -55.54481692 Ry
|
|
estimated scf accuracy < 0.00004195 Ry
|
|
|
|
total magnetization = 0.29 0.38 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.73 Bohr mag/cell
|
|
Magnetic field = -0.0044938 -0.0059971 -0.0074936 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-08, avg # of iterations = 1.5
|
|
External magnetic field: -0.00454 -0.00606 -0.00757
|
|
|
|
total cpu time spent up to now is 18.4 secs
|
|
|
|
total energy = -55.54478369 Ry
|
|
Harris-Foulkes estimate = -55.54478293 Ry
|
|
estimated scf accuracy < 0.00000050 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045403 -0.0060583 -0.0075673 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.20E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00607 -0.00758
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
total energy = -55.54478404 Ry
|
|
Harris-Foulkes estimate = -55.54478386 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045491 -0.0060672 -0.0075805 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-10, avg # of iterations = 3.8
|
|
External magnetic field: -0.00455 -0.00601 -0.00763
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412141
|
|
magnetization : 0.312333 0.416390 0.520599
|
|
magnetization/charge: 0.048710 0.064938 0.081190
|
|
polar coord.: r, theta, phi [deg] : 0.736176 44.995212 53.126501
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5018 38.5021
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919
|
|
14.9863 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952
|
|
15.1234 15.5461 20.2841 20.3239 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
|
13.7020 14.2562 14.6496 15.2721 36.1708 36.3037 38.5017 38.5018
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
|
13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5017 38.5017
|
|
|
|
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647
|
|
15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4066 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919
|
|
14.9863 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919
|
|
14.9863 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2500 9.4065 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919
|
|
14.9863 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 14.8006 14.8006
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3660 11.6097 12.9468 13.0623 14.5329 14.6519
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952
|
|
15.1234 15.5461 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952
|
|
15.1234 15.5461 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979
|
|
|
|
the Fermi energy is 14.8545 ev
|
|
|
|
! total energy = -55.54478414 Ry
|
|
Harris-Foulkes estimate = -55.54478405 Ry
|
|
estimated scf accuracy < 4.4E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97517688 Ry
|
|
hartree contribution = 6.02997409 Ry
|
|
xc contribution = -25.89292221 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01240083 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045527 -0.0060119 -0.0076340 Ry
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lambda = 0.50 Ry
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|
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convergence has been achieved in 32 iterations
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Writing output data file pwscf.save
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init_run : 0.60s CPU 0.60s WALL ( 1 calls)
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electrons : 18.71s CPU 18.89s WALL ( 1 calls)
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Called by init_run:
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|
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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|
c_bands : 14.06s CPU 14.23s WALL ( 32 calls)
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sum_band : 3.58s CPU 3.58s WALL ( 32 calls)
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|
v_of_rho : 0.34s CPU 0.35s WALL ( 33 calls)
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|
newd : 0.56s CPU 0.57s WALL ( 33 calls)
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|
mix_rho : 0.12s CPU 0.12s WALL ( 32 calls)
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|
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Called by c_bands:
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|
init_us_2 : 0.21s CPU 0.20s WALL ( 2080 calls)
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|
cegterg : 13.54s CPU 13.77s WALL ( 1024 calls)
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|
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Called by sum_band:
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|
sum_band:bec : 0.05s CPU 0.06s WALL ( 1024 calls)
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|
addusdens : 1.08s CPU 1.06s WALL ( 32 calls)
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|
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|
Called by *egterg:
|
|
h_psi : 8.48s CPU 8.67s WALL ( 3386 calls)
|
|
s_psi : 0.47s CPU 0.45s WALL ( 3386 calls)
|
|
g_psi : 0.09s CPU 0.07s WALL ( 2330 calls)
|
|
cdiaghg : 2.13s CPU 2.14s WALL ( 3354 calls)
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|
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|
Called by h_psi:
|
|
h_psi:pot : 8.46s CPU 8.63s WALL ( 3386 calls)
|
|
h_psi:calbec : 0.47s CPU 0.47s WALL ( 3386 calls)
|
|
vloc_psi : 7.47s CPU 7.68s WALL ( 3386 calls)
|
|
add_vuspsi : 0.52s CPU 0.47s WALL ( 3386 calls)
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|
|
|
General routines
|
|
calbec : 0.68s CPU 0.66s WALL ( 4410 calls)
|
|
fft : 0.30s CPU 0.32s WALL ( 1067 calls)
|
|
ffts : 0.03s CPU 0.02s WALL ( 260 calls)
|
|
fftw : 6.80s CPU 6.86s WALL ( 186932 calls)
|
|
interpolate : 0.11s CPU 0.10s WALL ( 260 calls)
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|
|
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|
|
PWSCF : 19.48s CPU 19.66s WALL
|
|
|
|
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This run was terminated on: 10:12:20 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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