mirror of https://gitlab.com/QEF/q-e.git
528 lines
23 KiB
Plaintext
528 lines
23 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:42:52
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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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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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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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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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 2.17 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 4.18 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 < 0.20246425 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 5.40 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 < 0.06305065 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 6.79 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 < 0.00284098 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 = 3.55E-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 8.62 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 < 0.00079066 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 = 9.88E-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 10.10 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 < 0.00004865 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 = 6.08E-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 : 6.415377
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magnetization : 3.027679 -0.000000 0.000000
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magnetization/charge: 0.471941 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.027679 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 11.84 secs
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total energy = -55.69967570 Ry
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Harris-Foulkes estimate = -55.69967644 Ry
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estimated scf accuracy < 0.00002496 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 = 3.12E-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 : 6.411892
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magnetization : 3.057154 0.000000 -0.000000
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magnetization/charge: 0.476794 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.057154 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 13.08 secs
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total energy = -55.69966309 Ry
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Harris-Foulkes estimate = -55.69967772 Ry
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estimated scf accuracy < 0.00001378 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 = 1.72E-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 : 6.411950
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magnetization : 3.064335 0.000000 -0.000000
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magnetization/charge: 0.477910 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.064335 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 14.50 secs
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total energy = -55.69968201 Ry
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Harris-Foulkes estimate = -55.69968283 Ry
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estimated scf accuracy < 0.00000338 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 = 4.23E-08, avg # of iterations = 2.1
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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 : 6.413033
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magnetization : 3.064680 -0.000000 0.000000
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magnetization/charge: 0.477883 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.064680 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 15.81 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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5.6979 6.4705 11.6732 11.6732 11.8999 13.4634 13.4634 14.6611
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14.6611 14.9226 16.5255 16.5256 38.7461 38.7461 39.4531 39.4531
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3628 7.1443 11.5768 11.6548 12.1985 13.1681 13.6023 14.5270
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14.5992 15.2491 16.1602 16.6979 36.2586 37.2017 37.8445 38.7803
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5617 8.3873 11.6124 11.6447 12.6168 12.6595 13.8612 14.4936
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14.5163 15.5589 15.7104 16.9710 33.8656 35.0486 35.4787 36.6418
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9391 9.9415 11.4533 11.8322 12.3060 13.1119 14.0808 14.4043
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14.7026 15.2249 16.2698 17.3543 31.7395 32.7141 33.1530 34.0006
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8475 10.8029 11.2889 12.1894 12.5712 13.2427 13.6080 15.0849
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15.5239 15.8134 16.8379 18.2372 29.6269 30.1004 31.1475 31.4619
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9272 10.1029 11.8322 12.4078 12.7185 13.1696 14.0617 15.6726
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16.1980 17.3578 18.3346 20.1518 27.4624 27.7459 28.9127 29.0783
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5625 9.5701 11.6844 11.7761 13.4260 13.8820 14.3711 16.5041
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17.0614 17.7222 21.5111 22.9157 25.5701 25.8417 26.8437 27.0450
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2721 9.2721 11.4400 11.4400 14.0700 14.4105 14.4105 17.3190
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17.7630 17.7630 24.4155 24.4155 24.8000 25.4995 25.4995 25.8530
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9747 7.7795 11.3141 11.5632 12.6734 13.2492 13.5254 14.2152
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14.4022 15.7673 16.2877 16.6079 33.9642 35.1490 36.7274 37.6006
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0237 8.9271 11.1705 11.5460 13.0235 13.2327 13.7455 14.0164
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14.1887 16.0427 16.3805 16.8464 31.1763 32.5554 34.9135 35.9052
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1031 10.3054 11.1836 11.5394 12.8479 13.6938 13.7914 14.1408
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14.4609 15.8338 16.9190 17.3611 28.6254 30.1606 32.6046 33.8021
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k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3628 7.1443 11.5768 11.6548 12.1985 13.1681 13.6023 14.5270
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14.5992 15.2491 16.1602 16.6979 36.2586 37.2017 37.8445 38.7803
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k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
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7.5617 8.3873 11.6124 11.6447 12.6168 12.6595 13.8612 14.4936
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14.5163 15.5589 15.7104 16.9710 33.8656 35.0486 35.4787 36.6417
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k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
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8.9391 9.9415 11.4533 11.8322 12.3060 13.1119 14.0808 14.4042
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14.7026 15.2249 16.2699 17.3543 31.7395 32.7141 33.1530 34.0006
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k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
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9.8475 10.8030 11.2889 12.1894 12.5711 13.2427 13.6080 15.0849
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15.5239 15.8134 16.8379 18.2371 29.6269 30.1004 31.1475 31.4619
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k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
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9.9272 10.1029 11.8322 12.4078 12.7185 13.1696 14.0617 15.6726
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16.1980 17.3578 18.3346 20.1518 27.4624 27.7459 28.9127 29.0783
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k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
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|
9.5625 9.5701 11.6844 11.7761 13.4260 13.8820 14.3711 16.5041
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17.0614 17.7222 21.5110 22.9157 25.5701 25.8417 26.8437 27.0450
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k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
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6.9747 7.7795 11.3141 11.5632 12.6735 13.2493 13.5254 14.2152
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14.4022 15.7673 16.2877 16.6079 33.9642 35.1490 36.7273 37.6006
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|
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0237 8.9271 11.1705 11.5460 13.0235 13.2327 13.7455 14.0164
|
|
14.1887 16.0427 16.3805 16.8464 31.1763 32.5554 34.9135 35.9052
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|
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0237 8.9271 11.1705 11.5460 13.0235 13.2327 13.7454 14.0164
|
|
14.1887 16.0427 16.3805 16.8464 31.1763 32.5554 34.9135 35.9052
|
|
|
|
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.1031 10.3054 11.1836 11.5393 12.8479 13.6938 13.7914 14.1408
|
|
14.4609 15.8338 16.9191 17.3611 28.6254 30.1606 32.6046 33.8021
|
|
|
|
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1031 10.3054 11.1836 11.5394 12.8479 13.6938 13.7914 14.1408
|
|
14.4609 15.8338 16.9191 17.3610 28.6254 30.1606 32.6046 33.8021
|
|
|
|
the Fermi energy is 14.6589 ev
|
|
|
|
! total energy = -55.69968394 Ry
|
|
Harris-Foulkes estimate = -55.69968291 Ry
|
|
estimated scf accuracy < 0.00000076 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92816496 Ry
|
|
hartree contribution = 6.13603387 Ry
|
|
xc contribution = -26.12315353 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388283 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 9 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 15.95s CPU time, 18.99s wall time
|
|
|
|
init_run : 1.90s CPU
|
|
electrons : 13.64s CPU
|
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|
|
|
electrons : 13.64s CPU
|
|
c_bands : 10.06s CPU ( 9 calls, 1.118 s avg)
|
|
sum_band : 2.59s CPU ( 9 calls, 0.288 s avg)
|
|
v_of_rho : 0.31s CPU ( 10 calls, 0.031 s avg)
|
|
v_h : 0.01s CPU ( 10 calls, 0.001 s avg)
|
|
v_xc : 0.29s CPU ( 10 calls, 0.029 s avg)
|
|
newd : 0.45s CPU ( 10 calls, 0.045 s avg)
|
|
mix_rho : 0.09s CPU ( 9 calls, 0.010 s avg)
|
|
|
|
c_bands : 10.06s CPU ( 9 calls, 1.118 s avg)
|
|
init_us_2 : 0.09s CPU ( 418 calls, 0.000 s avg)
|
|
cegterg : 9.76s CPU ( 198 calls, 0.049 s avg)
|
|
|
|
sum_band : 2.59s CPU ( 9 calls, 0.288 s avg)
|
|
becsum : 0.04s CPU ( 198 calls, 0.000 s avg)
|
|
addusdens : 0.74s CPU ( 9 calls, 0.083 s avg)
|
|
|
|
wfcrot : 0.35s CPU ( 22 calls, 0.016 s avg)
|
|
cegterg : 9.76s CPU ( 198 calls, 0.049 s avg)
|
|
h_psi : 6.24s CPU ( 704 calls, 0.009 s avg)
|
|
g_psi : 0.08s CPU ( 484 calls, 0.000 s avg)
|
|
overlap : 0.77s CPU ( 484 calls, 0.002 s avg)
|
|
diaghg : 1.50s CPU ( 682 calls, 0.002 s avg)
|
|
update : 0.40s CPU ( 484 calls, 0.001 s avg)
|
|
last : 0.26s CPU ( 198 calls, 0.001 s avg)
|
|
|
|
h_psi : 6.24s CPU ( 704 calls, 0.009 s avg)
|
|
init : 0.37s CPU ( 704 calls, 0.001 s avg)
|
|
firstfft : 2.33s CPU ( 7966 calls, 0.000 s avg)
|
|
secondfft : 1.84s CPU ( 7966 calls, 0.000 s avg)
|
|
add_vuspsi : 0.37s CPU ( 704 calls, 0.001 s avg)
|
|
s_psi : 0.39s CPU ( 704 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.49s CPU ( 902 calls, 0.001 s avg)
|
|
cft3 : 0.30s CPU ( 272 calls, 0.001 s avg)
|
|
cft3s : 4.03s CPU ( 38276 calls, 0.000 s avg)
|
|
interpolate : 0.11s CPU ( 76 calls, 0.001 s avg)
|
|
davcio : 0.01s CPU ( 616 calls, 0.000 s avg)
|
|
|