mirror of https://gitlab.com/QEF/q-e.git
750 lines
32 KiB
Plaintext
750 lines
32 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22: 7:37
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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Generating pointlists ...
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new r_m : 0.3572
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bravais-lattice index = 3
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lattice parameter (a_0) = 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-08
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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 PZ NOGX NOGC (1100)
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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 a_0)
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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/a_0)
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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 Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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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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16 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
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k( 12) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0270270
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k( 13) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0270270
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k( 14) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0270270
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k( 15) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0270270
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k( 16) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0270270
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k( 17) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0270270
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k( 18) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0540541
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k( 20) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0540541
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k( 22) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0540541
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G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
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NL pseudopotentials 0.04 Mb ( 156, 18)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3367)
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G-vector shells 0.00 Mb ( 64)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.30 Mb ( 312, 64)
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Each subspace H/S matrix 0.06 Mb ( 64, 64)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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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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==============================================================================
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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 : 3.332318 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] : 3.332318 90.000000 0.000000
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==============================================================================
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Starting wfc are 12 atomic + 4 random wfc
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total cpu time spent up to now is 2.14 secs
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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 = 4.7
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.573076
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magnetization : 3.219347 0.000000 0.000000
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magnetization/charge: 0.489778 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.219347 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 4.05 secs
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total energy = -55.69286459 Ry
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Harris-Foulkes estimate = -55.74057525 Ry
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estimated scf accuracy < 0.20247342 Ry
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total magnetization = 2.96 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.96 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 = 2.53E-03, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.450430
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magnetization : 3.067816 0.000000 0.000000
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magnetization/charge: 0.475599 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.067816 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.16 secs
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total energy = -55.67993267 Ry
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Harris-Foulkes estimate = -55.70225620 Ry
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estimated scf accuracy < 0.06305344 Ry
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total magnetization = 3.05 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.05 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 = 7.88E-04, avg # of iterations = 2.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.432509
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magnetization : 3.033669 0.000000 0.000000
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magnetization/charge: 0.471615 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.033669 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 6.44 secs
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total energy = -55.69823123 Ry
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Harris-Foulkes estimate = -55.69349333 Ry
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estimated scf accuracy < 0.00284636 Ry
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total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.15 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 = 3.56E-05, avg # of iterations = 3.7
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.404796
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magnetization : 2.995796 0.000000 -0.000000
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magnetization/charge: 0.467743 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 2.995796 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 8.11 secs
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total energy = -55.69935679 Ry
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Harris-Foulkes estimate = -55.69891819 Ry
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estimated scf accuracy < 0.00079430 Ry
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total magnetization = 3.12 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.12 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 = 9.93E-06, avg # of iterations = 2.3
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.414111
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magnetization : 3.018794 0.000000 -0.000000
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magnetization/charge: 0.470649 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.018794 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 9.46 secs
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total energy = -55.69964890 Ry
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Harris-Foulkes estimate = -55.69965796 Ry
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estimated scf accuracy < 0.00005210 Ry
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total magnetization = 3.13 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.13 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 = 6.51E-07, avg # of iterations = 3.1
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.415376
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magnetization : 3.027672 -0.000000 0.000000
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magnetization/charge: 0.471940 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.027672 90.000000 -0.000000
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==============================================================================
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total cpu time spent up to now is 11.00 secs
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total energy = -55.69967564 Ry
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Harris-Foulkes estimate = -55.69967638 Ry
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estimated scf accuracy < 0.00002724 Ry
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total magnetization = 3.14 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.14 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 = 3.40E-07, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.411890
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magnetization : 3.057419 0.000000 -0.000000
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magnetization/charge: 0.476836 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.057419 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 12.12 secs
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total energy = -55.69966283 Ry
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Harris-Foulkes estimate = -55.69967769 Ry
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estimated scf accuracy < 0.00001533 Ry
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total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.15 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 = 1.92E-07, avg # of iterations = 2.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.411951
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magnetization : 3.064315 0.000000 -0.000000
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magnetization/charge: 0.477907 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.064315 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 13.41 secs
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total energy = -55.69968203 Ry
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Harris-Foulkes estimate = -55.69968283 Ry
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estimated scf accuracy < 0.00000484 Ry
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total magnetization = 3.17 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.17 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 = 6.05E-08, avg # of iterations = 1.9
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412401
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magnetization : 3.063014 0.000000 0.000000
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magnetization/charge: 0.477670 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063014 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 14.61 secs
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total energy = -55.69968314 Ry
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Harris-Foulkes estimate = -55.69968289 Ry
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estimated scf accuracy < 0.00000171 Ry
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total magnetization = 3.18 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 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 = 2.13E-08, avg # of iterations = 1.6
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412603
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magnetization : 3.063032 0.000000 0.000000
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magnetization/charge: 0.477658 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063032 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 15.78 secs
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total energy = -55.69968367 Ry
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Harris-Foulkes estimate = -55.69968332 Ry
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estimated scf accuracy < 0.00000062 Ry
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total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 7.80E-09, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412610
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magnetization : 3.062802 0.000000 -0.000000
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magnetization/charge: 0.477622 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.062802 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 16.90 secs
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total energy = -55.69968392 Ry
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Harris-Foulkes estimate = -55.69968369 Ry
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estimated scf accuracy < 0.00000038 Ry
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total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 12 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 4.78E-09, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412620
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magnetization : 3.062984 -0.000000 -0.000000
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magnetization/charge: 0.477649 -0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.062984 90.000000 -0.000000
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==============================================================================
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total cpu time spent up to now is 18.02 secs
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total energy = -55.69968407 Ry
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Harris-Foulkes estimate = -55.69968392 Ry
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estimated scf accuracy < 0.00000024 Ry
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total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 13 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 3.04E-09, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412621
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magnetization : 3.062954 -0.000000 -0.000000
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magnetization/charge: 0.477645 -0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.062954 90.000000 -0.000000
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==============================================================================
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total cpu time spent up to now is 19.15 secs
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total energy = -55.69968417 Ry
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Harris-Foulkes estimate = -55.69968407 Ry
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estimated scf accuracy < 0.00000016 Ry
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total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 14 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.95E-09, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412620
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magnetization : 3.063011 -0.000000 -0.000000
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magnetization/charge: 0.477653 -0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.063011 90.000000 -0.000000
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==============================================================================
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total cpu time spent up to now is 20.27 secs
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total energy = -55.69968423 Ry
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Harris-Foulkes estimate = -55.69968417 Ry
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estimated scf accuracy < 0.00000010 Ry
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total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 15 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.25E-09, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412621
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magnetization : 3.063030 -0.000000 0.000000
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magnetization/charge: 0.477656 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063030 90.000000 -0.000000
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==============================================================================
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total cpu time spent up to now is 21.39 secs
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total energy = -55.69968427 Ry
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Harris-Foulkes estimate = -55.69968423 Ry
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estimated scf accuracy < 0.00000006 Ry
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total magnetization = 3.18 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 16 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 8.00E-10, avg # of iterations = 1.2
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==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412622
|
|
magnetization : 3.063049 -0.000000 0.000000
|
|
magnetization/charge: 0.477659 -0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 3.063049 90.000000 -0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 22.53 secs
|
|
|
|
total energy = -55.69968429 Ry
|
|
Harris-Foulkes estimate = -55.69968427 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.13E-10, avg # of iterations = 1.2
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412623
|
|
magnetization : 3.063059 -0.000000 0.000000
|
|
magnetization/charge: 0.477661 -0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 3.063059 90.000000 -0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 23.66 secs
|
|
|
|
total energy = -55.69968431 Ry
|
|
Harris-Foulkes estimate = -55.69968429 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.29E-10, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412623
|
|
magnetization : 3.063068 -0.000000 0.000000
|
|
magnetization/charge: 0.477662 -0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 3.063068 90.000000 -0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 24.79 secs
|
|
|
|
total energy = -55.69968432 Ry
|
|
Harris-Foulkes estimate = -55.69968431 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-10, avg # of iterations = 1.0
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412623
|
|
magnetization : 3.063072 0.000000 0.000000
|
|
magnetization/charge: 0.477663 0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 3.063072 90.000000 0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 25.91 secs
|
|
|
|
total energy = -55.69968433 Ry
|
|
Harris-Foulkes estimate = -55.69968432 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-10, avg # of iterations = 1.1
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412624
|
|
magnetization : 3.063091 0.000000 0.000000
|
|
magnetization/charge: 0.477666 0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 3.063091 90.000000 0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 27.02 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
|
|
|
|
5.6976 6.4709 11.6774 11.6774 11.9042 13.4682 13.4682 14.6639
|
|
14.6639 14.9254 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
|
|
|
|
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
|
|
|
|
6.3625 7.1447 11.5809 11.6589 12.2028 13.1728 13.6072 14.5298
|
|
14.6020 15.2520 16.1624 16.7002 36.2587 37.2023 37.8445 38.7809
|
|
|
|
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
|
|
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
|
|
|
|
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
|
|
|
|
8.9395 9.9420 11.4571 11.8361 12.3102 13.1164 14.0828 14.4086
|
|
14.7053 15.2275 16.2729 17.3566 31.7405 32.7147 33.1541 34.0016
|
|
|
|
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
|
|
|
|
9.8491 10.8064 11.2897 12.1935 12.5754 13.2444 13.6127 15.0876
|
|
15.5267 15.8164 16.8411 18.2391 29.6281 30.1012 31.1488 31.4630
|
|
|
|
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
|
|
|
|
9.9297 10.1061 11.8333 12.4093 12.7227 13.1740 14.0665 15.6753
|
|
16.2008 17.3610 18.3363 20.1533 27.4633 27.7465 28.9139 29.0794
|
|
|
|
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.5655 9.5729 11.6858 11.7775 13.4305 13.8866 14.3760 16.5070
|
|
17.0644 17.7255 21.5120 22.9167 25.5707 25.8421 26.8447 27.0459
|
|
|
|
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.2750 9.2750 11.4414 11.4414 14.0747 14.4154 14.4154 17.3221
|
|
17.7663 17.7663 24.4157 24.4157 24.8002 25.5001 25.5001 25.8537
|
|
|
|
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5302 14.2179
|
|
14.4047 15.7703 16.2900 16.6102 33.9647 35.1499 36.7273 37.6011
|
|
|
|
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
|
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
|
|
|
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
|
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
|
|
|
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.3625 7.1447 11.5809 11.6589 12.2028 13.1728 13.6072 14.5298
|
|
14.6020 15.2520 16.1624 16.7002 36.2587 37.2023 37.8445 38.7809
|
|
|
|
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
|
|
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
|
|
|
|
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9395 9.9420 11.4571 11.8361 12.3102 13.1164 14.0828 14.4086
|
|
14.7053 15.2275 16.2729 17.3566 31.7405 32.7147 33.1541 34.0016
|
|
|
|
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8491 10.8064 11.2897 12.1935 12.5754 13.2444 13.6127 15.0876
|
|
15.5267 15.8164 16.8411 18.2391 29.6281 30.1012 31.1488 31.4630
|
|
|
|
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9297 10.1061 11.8333 12.4093 12.7227 13.1740 14.0665 15.6753
|
|
16.2008 17.3610 18.3363 20.1533 27.4633 27.7465 28.9139 29.0794
|
|
|
|
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5655 9.5729 11.6858 11.7775 13.4305 13.8866 14.3760 16.5070
|
|
17.0644 17.7255 21.5120 22.9167 25.5707 25.8421 26.8447 27.0459
|
|
|
|
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5302 14.2179
|
|
14.4047 15.7703 16.2900 16.6102 33.9647 35.1499 36.7273 37.6011
|
|
|
|
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
|
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
|
|
|
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
|
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
|
|
|
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
|
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
|
|
|
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
|
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
|
|
|
the Fermi energy is 14.6621 ev
|
|
|
|
! total energy = -55.69968434 Ry
|
|
Harris-Foulkes estimate = -55.69968433 Ry
|
|
estimated scf accuracy < 6.9E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92933473 Ry
|
|
hartree contribution = 6.13359167 Ry
|
|
xc contribution = -26.12188840 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388973 Ry
|
|
|
|
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 193.29
|
|
0.00131396 -0.00000000 0.00000000 193.29 -0.00 0.00
|
|
-0.00000000 0.00131396 -0.00000000 -0.00 193.29 -0.00
|
|
0.00000000 -0.00000000 0.00131396 0.00 -0.00 193.29
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 28.07s CPU time, 31.44s wall time
|
|
|
|
init_run : 1.87s CPU
|
|
electrons : 24.88s CPU
|
|
stress : 0.92s CPU
|
|
|
|
|
|
electrons : 24.88s CPU
|
|
c_bands : 17.11s CPU ( 20 calls, 0.855 s avg)
|
|
sum_band : 5.51s CPU ( 20 calls, 0.276 s avg)
|
|
v_of_rho : 0.63s CPU ( 21 calls, 0.030 s avg)
|
|
v_h : 0.03s CPU ( 21 calls, 0.001 s avg)
|
|
v_xc : 0.63s CPU ( 22 calls, 0.028 s avg)
|
|
newd : 0.98s CPU ( 21 calls, 0.046 s avg)
|
|
mix_rho : 0.04s CPU ( 20 calls, 0.002 s avg)
|
|
|
|
c_bands : 17.11s CPU ( 20 calls, 0.855 s avg)
|
|
init_us_2 : 0.20s CPU ( 924 calls, 0.000 s avg)
|
|
cegterg : 16.45s CPU ( 440 calls, 0.037 s avg)
|
|
|
|
sum_band : 5.51s CPU ( 20 calls, 0.276 s avg)
|
|
becsum : 0.08s CPU ( 440 calls, 0.000 s avg)
|
|
addusdens : 1.64s CPU ( 20 calls, 0.082 s avg)
|
|
|
|
wfcrot : 0.30s CPU ( 22 calls, 0.014 s avg)
|
|
cegterg : 16.45s CPU ( 440 calls, 0.037 s avg)
|
|
h_psi : 10.65s CPU ( 1205 calls, 0.009 s avg)
|
|
g_psi : 0.15s CPU ( 743 calls, 0.000 s avg)
|
|
overlap : 1.07s CPU ( 743 calls, 0.001 s avg)
|
|
diaghg : 2.21s CPU ( 1183 calls, 0.002 s avg)
|
|
update : 0.68s CPU ( 743 calls, 0.001 s avg)
|
|
last : 0.43s CPU ( 440 calls, 0.001 s avg)
|
|
|
|
h_psi : 10.65s CPU ( 1205 calls, 0.009 s avg)
|
|
init : 0.55s CPU ( 1205 calls, 0.000 s avg)
|
|
firstfft : 4.36s CPU ( 15699 calls, 0.000 s avg)
|
|
secondfft : 3.60s CPU ( 15699 calls, 0.000 s avg)
|
|
add_vuspsi : 0.73s CPU ( 1205 calls, 0.001 s avg)
|
|
s_psi : 0.72s CPU ( 1205 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.75s CPU ( 1667 calls, 0.000 s avg)
|
|
cft3 : 0.57s CPU ( 522 calls, 0.001 s avg)
|
|
cft3s : 8.06s CPU ( 77040 calls, 0.000 s avg)
|
|
interpolate : 0.24s CPU ( 164 calls, 0.001 s avg)
|
|
davcio : 0.02s CPU ( 1364 calls, 0.000 s avg)
|
|
|