mirror of https://gitlab.com/QEF/q-e.git
552 lines
24 KiB
Plaintext
552 lines
24 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22: 4:52
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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-06
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA 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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 4.08 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 5.20 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 6.47 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 8.15 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 9.50 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 11.04 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 12.17 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 13.46 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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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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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 14.66 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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lambda = 1.00 Ry
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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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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412695
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magnetization : 3.063198 -0.000000 -0.000000
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magnetization/charge: 0.477677 -0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.063198 90.000000 -0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 15.82 secs
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End of self-consistent calculation
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k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
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5.6977 6.4708 11.6768 11.6768 11.9036 13.4674 13.4674 14.6633
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14.6633 14.9248 16.5275 16.5275 38.7458 38.7458 39.4533 39.4533
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3626 7.1446 11.5803 11.6584 12.2022 13.1720 13.6064 14.5292
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14.6014 15.2514 16.1621 16.6999 36.2587 37.2021 37.8446 38.7807
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5616 8.3875 11.6158 11.6482 12.6206 12.6632 13.8653 14.4956
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14.5184 15.5607 15.7127 16.9730 33.8661 35.0493 35.4792 36.6423
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9394 9.9418 11.4565 11.8356 12.3096 13.1158 14.0824 14.4079
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14.7047 15.2270 16.2723 17.3562 31.7404 32.7147 33.1539 34.0013
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8488 10.8059 11.2895 12.1929 12.5748 13.2441 13.6120 15.0870
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15.5261 15.8159 16.8404 18.2388 29.6280 30.1011 31.1485 31.4627
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9293 10.1056 11.8331 12.4091 12.7221 13.1734 14.0659 15.6747
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16.2002 17.3603 18.3360 20.1530 27.4632 27.7465 28.9136 29.0790
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5650 9.5725 11.6855 11.7773 13.4299 13.8860 14.3754 16.5064
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17.0638 17.7249 21.5118 22.9164 25.5706 25.8420 26.8444 27.0456
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2746 9.2746 11.4412 11.4412 14.0741 14.4148 14.4148 17.3215
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17.7657 17.7657 24.4157 24.4157 24.8001 25.4999 25.4999 25.8535
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9745 7.7798 11.3176 11.5666 12.6772 13.2532 13.5294 14.2173
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14.4042 15.7696 16.2897 16.6099 33.9647 35.1497 36.7273 37.6009
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0238 8.9274 11.1739 11.5490 13.0274 13.2366 13.7495 14.0185
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14.1905 16.0447 16.3830 16.8484 31.1771 32.5563 34.9137 35.9056
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
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14.4643 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
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k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3626 7.1446 11.5803 11.6584 12.2022 13.1720 13.6064 14.5292
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14.6014 15.2514 16.1621 16.6999 36.2588 37.2021 37.8446 38.7807
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k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
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|
|
|
7.5616 8.3875 11.6158 11.6482 12.6206 12.6632 13.8653 14.4956
|
|
14.5184 15.5607 15.7127 16.9730 33.8661 35.0493 35.4792 36.6423
|
|
|
|
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9394 9.9418 11.4565 11.8356 12.3096 13.1158 14.0824 14.4079
|
|
14.7047 15.2270 16.2723 17.3562 31.7404 32.7147 33.1539 34.0013
|
|
|
|
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8488 10.8059 11.2895 12.1929 12.5748 13.2441 13.6120 15.0870
|
|
15.5261 15.8159 16.8404 18.2388 29.6280 30.1011 31.1485 31.4627
|
|
|
|
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9293 10.1056 11.8331 12.4090 12.7221 13.1734 14.0658 15.6747
|
|
16.2002 17.3603 18.3360 20.1530 27.4632 27.7465 28.9136 29.0790
|
|
|
|
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5650 9.5725 11.6855 11.7773 13.4299 13.8860 14.3754 16.5064
|
|
17.0638 17.7249 21.5119 22.9164 25.5706 25.8420 26.8444 27.0456
|
|
|
|
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7798 11.3175 11.5666 12.6772 13.2532 13.5294 14.2173
|
|
14.4042 15.7696 16.2897 16.6099 33.9647 35.1497 36.7273 37.6009
|
|
|
|
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9274 11.1739 11.5491 13.0274 13.2366 13.7495 14.0185
|
|
14.1906 16.0447 16.3829 16.8484 31.1771 32.5563 34.9137 35.9056
|
|
|
|
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9274 11.1739 11.5491 13.0274 13.2366 13.7495 14.0185
|
|
14.1905 16.0447 16.3829 16.8484 31.1771 32.5563 34.9137 35.9056
|
|
|
|
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
|
|
14.4643 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
|
|
|
|
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
|
|
14.4644 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
|
|
|
|
the Fermi energy is 14.6615 ev
|
|
|
|
! total energy = -55.69968430 Ry
|
|
Harris-Foulkes estimate = -55.69968332 Ry
|
|
estimated scf accuracy < 0.00000062 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92917174 Ry
|
|
hartree contribution = 6.13389306 Ry
|
|
xc contribution = -26.12202593 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388890 Ry
|
|
|
|
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 15.95s CPU time, 17.88s wall time
|
|
|
|
init_run : 1.87s CPU
|
|
electrons : 13.68s CPU
|
|
|
|
|
|
electrons : 13.68s CPU
|
|
c_bands : 9.79s CPU ( 10 calls, 0.979 s avg)
|
|
sum_band : 2.76s CPU ( 10 calls, 0.276 s avg)
|
|
v_of_rho : 0.33s CPU ( 11 calls, 0.030 s avg)
|
|
v_h : 0.01s CPU ( 11 calls, 0.001 s avg)
|
|
v_xc : 0.31s CPU ( 11 calls, 0.028 s avg)
|
|
newd : 0.51s CPU ( 11 calls, 0.047 s avg)
|
|
mix_rho : 0.01s CPU ( 10 calls, 0.001 s avg)
|
|
|
|
c_bands : 9.79s CPU ( 10 calls, 0.979 s avg)
|
|
init_us_2 : 0.10s CPU ( 462 calls, 0.000 s avg)
|
|
cegterg : 9.46s CPU ( 220 calls, 0.043 s avg)
|
|
|
|
sum_band : 2.76s CPU ( 10 calls, 0.276 s avg)
|
|
becsum : 0.04s CPU ( 220 calls, 0.000 s avg)
|
|
addusdens : 0.82s CPU ( 10 calls, 0.082 s avg)
|
|
|
|
wfcrot : 0.30s CPU ( 22 calls, 0.014 s avg)
|
|
cegterg : 9.46s CPU ( 220 calls, 0.043 s avg)
|
|
h_psi : 5.91s CPU ( 755 calls, 0.008 s avg)
|
|
g_psi : 0.09s CPU ( 513 calls, 0.000 s avg)
|
|
overlap : 0.65s CPU ( 513 calls, 0.001 s avg)
|
|
diaghg : 1.59s CPU ( 733 calls, 0.002 s avg)
|
|
update : 0.44s CPU ( 513 calls, 0.001 s avg)
|
|
last : 0.24s CPU ( 220 calls, 0.001 s avg)
|
|
|
|
h_psi : 5.91s CPU ( 755 calls, 0.008 s avg)
|
|
init : 0.31s CPU ( 755 calls, 0.000 s avg)
|
|
firstfft : 2.42s CPU ( 8649 calls, 0.000 s avg)
|
|
secondfft : 1.99s CPU ( 8649 calls, 0.000 s avg)
|
|
add_vuspsi : 0.40s CPU ( 755 calls, 0.001 s avg)
|
|
s_psi : 0.40s CPU ( 755 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.40s CPU ( 975 calls, 0.000 s avg)
|
|
cft3 : 0.29s CPU ( 265 calls, 0.001 s avg)
|
|
cft3s : 4.38s CPU ( 41720 calls, 0.000 s avg)
|
|
interpolate : 0.12s CPU ( 84 calls, 0.001 s avg)
|
|
davcio : 0.01s CPU ( 682 calls, 0.000 s avg)
|
|
|