mirror of https://gitlab.com/QEF/q-e.git
583 lines
25 KiB
Plaintext
583 lines
25 KiB
Plaintext
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Program PWSCF v.4.99 starts on 6Jan2012 at 10:24:53
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote.php
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Serial version
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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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Reading input from /home/giannozz/trunk/espresso/tests/noncolin-cg.in
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 307 155 55 3367 1205 249
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-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 ( 1 1 0 0 0)
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EXX-fraction = 0.00
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/giannozz/trunk/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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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 0.1875000 0.0625000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
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k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
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k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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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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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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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 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 13.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.571256
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magnetization : 3.220299 0.000000 0.000000
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magnetization/charge: 0.490058 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.220299 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 1.2 secs
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total energy = -55.68101049 Ry
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Harris-Foulkes estimate = -55.73563902 Ry
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estimated scf accuracy < 0.22538471 Ry
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total magnetization = 2.95 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.95 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 2.82E-03, 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 : 6.476288
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magnetization : 3.097420 0.000000 0.000000
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magnetization/charge: 0.478271 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.097420 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 1.6 secs
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total energy = -55.68593489 Ry
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Harris-Foulkes estimate = -55.69968318 Ry
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estimated scf accuracy < 0.05128399 Ry
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total magnetization = 3.06 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.06 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 6.41E-04, avg # of iterations = 3.4
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.398048
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magnetization : 2.988652 0.000000 0.000000
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magnetization/charge: 0.467119 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 2.988652 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 2.0 secs
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total energy = -55.69768615 Ry
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Harris-Foulkes estimate = -55.69253312 Ry
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estimated scf accuracy < 0.00416205 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 # 4 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 5.20E-05, avg # of iterations = 4.4
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.415729
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magnetization : 3.004454 0.000000 0.000000
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magnetization/charge: 0.468295 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.004454 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 2.6 secs
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total energy = -55.69801655 Ry
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Harris-Foulkes estimate = -55.70004879 Ry
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estimated scf accuracy < 0.00456696 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 # 5 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 5.20E-05, avg # of iterations = 3.6
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412843
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magnetization : 3.003461 0.000000 0.000000
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magnetization/charge: 0.468351 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.003461 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 3.0 secs
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total energy = -55.69955475 Ry
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Harris-Foulkes estimate = -55.69964716 Ry
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estimated scf accuracy < 0.00050071 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 # 6 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 6.26E-06, avg # of iterations = 3.9
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.415999
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magnetization : 3.015082 0.000000 0.000000
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magnetization/charge: 0.469932 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.015082 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 3.5 secs
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total energy = -55.69966549 Ry
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Harris-Foulkes estimate = -55.69968499 Ry
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estimated scf accuracy < 0.00016647 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 # 7 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 2.08E-06, avg # of iterations = 3.8
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.416732
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magnetization : 3.027234 0.000000 0.000000
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magnetization/charge: 0.471772 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.027234 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 3.9 secs
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total energy = -55.69967276 Ry
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Harris-Foulkes estimate = -55.69969592 Ry
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estimated scf accuracy < 0.00011350 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 # 8 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 1.42E-06, 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 : 6.415509
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magnetization : 3.028128 0.000000 0.000000
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magnetization/charge: 0.472001 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.028128 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 4.3 secs
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total energy = -55.69968029 Ry
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Harris-Foulkes estimate = -55.69968319 Ry
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estimated scf accuracy < 0.00004243 Ry
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total magnetization = 3.14 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 5.30E-07, avg # of iterations = 3.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.413849
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magnetization : 3.054723 0.000000 0.000000
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magnetization/charge: 0.476270 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.054723 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 4.7 secs
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total energy = -55.69966422 Ry
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Harris-Foulkes estimate = -55.69968217 Ry
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estimated scf accuracy < 0.00003425 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 # 10 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 4.28E-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 : 6.413427
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magnetization : 3.052431 0.000000 0.000000
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magnetization/charge: 0.475944 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.052431 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.1 secs
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total energy = -55.69968199 Ry
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Harris-Foulkes estimate = -55.69968103 Ry
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estimated scf accuracy < 0.00000348 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 # 11 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 4.35E-08, avg # of iterations = 3.9
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412600
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magnetization : 3.063243 0.000000 0.000000
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magnetization/charge: 0.477691 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063243 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.6 secs
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total energy = -55.69967936 Ry
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Harris-Foulkes estimate = -55.69968447 Ry
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estimated scf accuracy < 0.00000693 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 # 12 ecut= 25.00 Ry beta=0.20
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CG style diagonalization
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ethr = 4.35E-08, avg # of iterations = 3.5
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412721
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magnetization : 3.063284 0.000000 0.000000
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magnetization/charge: 0.477689 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063284 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 6.0 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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5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6640
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14.6640 14.9255 16.5279 16.5279 38.7458 38.7460 39.4535 39.4545
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3625 7.1447 11.5807 11.6588 12.2026 13.1726 13.6070 14.5299
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14.6021 15.2521 16.1625 16.7003 36.2587 37.2023 37.8446 38.7810
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5615 8.3877 11.6162 11.6486 12.6210 12.6637 13.8659 14.4962
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14.5191 15.5611 15.7134 16.9734 33.8663 35.0496 35.4792 36.6429
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9394 9.9420 11.4570 11.8360 12.3100 13.1162 14.0828 14.4085
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14.7053 15.2276 16.2730 17.3566 31.7404 32.7147 33.1542 34.0017
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8490 10.8063 11.2897 12.1933 12.5752 13.2444 13.6125 15.0877
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15.5267 15.8163 16.8412 18.2392 29.6281 30.1012 31.1488 31.4631
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9296 10.1060 11.8334 12.4093 12.7225 13.1738 14.0663 15.6754
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16.2009 17.3611 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5654 9.5728 11.6858 11.7775 13.4303 13.8865 14.3759 16.5071
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17.0645 17.7256 21.5119 22.9168 25.5707 25.8420 26.8447 27.0459
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2749 9.2749 11.4414 11.4415 14.0746 14.4153 14.4153 17.3223
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17.7664 17.7664 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538
|
|
|
|
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7799 11.3179 11.5670 12.6777 13.2537 13.5300 14.2180
|
|
14.4048 15.7704 16.2901 16.6103 33.9647 35.1499 36.7273 37.6012
|
|
|
|
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191
|
|
14.1911 16.0452 16.3837 16.8488 31.1771 32.5566 34.9138 35.9059
|
|
|
|
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7934 14.1434
|
|
14.4648 15.8364 16.9221 17.3635 28.6266 30.1620 32.6053 33.8030
|
|
|
|
k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.3625 7.1447 11.5807 11.6588 12.2027 13.1726 13.6069 14.5299
|
|
14.6021 15.2521 16.1625 16.7003 36.2588 37.2024 37.8446 38.7814
|
|
|
|
k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.5615 8.3877 11.6162 11.6486 12.6210 12.6638 13.8658 14.4962
|
|
14.5191 15.5612 15.7134 16.9734 33.8662 35.0497 35.4791 36.6428
|
|
|
|
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9395 9.9420 11.4570 11.8360 12.3100 13.1163 14.0829 14.4084
|
|
14.7053 15.2276 16.2730 17.3566 31.7406 32.7148 33.1542 34.0016
|
|
|
|
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8490 10.8063 11.2897 12.1933 12.5752 13.2444 13.6125 15.0877
|
|
15.5268 15.8162 16.8412 18.2391 29.6281 30.1011 31.1488 31.4631
|
|
|
|
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9296 10.1060 11.8333 12.4094 12.7225 13.1738 14.0664 15.6754
|
|
16.2009 17.3611 18.3362 20.1533 27.4633 27.7466 28.9140 29.0794
|
|
|
|
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5654 9.5728 11.6858 11.7776 13.4303 13.8864 14.3759 16.5071
|
|
17.0645 17.7256 21.5120 22.9168 25.5707 25.8421 26.8447 27.0461
|
|
|
|
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7800 11.3180 11.5669 12.6777 13.2538 13.5300 14.2180
|
|
14.4048 15.7704 16.2901 16.6103 33.9647 35.1500 36.7275 37.6014
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191
|
|
14.1911 16.0452 16.3837 16.8488 31.1771 32.5566 34.9137 35.9058
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191
|
|
14.1911 16.0452 16.3837 16.8488 31.1773 32.5567 34.9137 35.9060
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7934 14.1434
|
|
14.4648 15.8364 16.9221 17.3635 28.6265 30.1620 32.6051 33.8032
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3061 11.1873 11.5425 12.8521 13.6984 13.7934 14.1434
|
|
14.4648 15.8364 16.9221 17.3635 28.6265 30.1620 32.6051 33.8030
|
|
|
|
the Fermi energy is 14.6621 ev
|
|
|
|
! total energy = -55.69968393 Ry
|
|
Harris-Foulkes estimate = -55.69968337 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92896465 Ry
|
|
hartree contribution = 6.13431464 Ry
|
|
xc contribution = -26.12224022 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388906 Ry
|
|
|
|
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.56s CPU 0.56s WALL ( 1 calls)
|
|
electrons : 5.13s CPU 5.27s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.94s CPU 4.01s WALL ( 12 calls)
|
|
sum_band : 0.85s CPU 0.88s WALL ( 12 calls)
|
|
v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls)
|
|
newd : 0.17s CPU 0.17s WALL ( 13 calls)
|
|
mix_rho : 0.04s CPU 0.03s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 550 calls)
|
|
ccgdiagg : 3.08s CPU 3.14s WALL ( 264 calls)
|
|
wfcrot : 0.91s CPU 0.91s WALL ( 264 calls)
|
|
|
|
Called by *cgdiagg:
|
|
h_psi : 2.98s CPU 3.05s WALL ( 11466 calls)
|
|
s_psi : 0.38s CPU 0.37s WALL ( 22668 calls)
|
|
cdiaghg : 0.04s CPU 0.03s WALL ( 264 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.23s CPU 0.21s WALL ( 11466 calls)
|
|
|
|
General routines
|
|
calbec : 0.32s CPU 0.37s WALL ( 22932 calls)
|
|
fft : 0.07s CPU 0.08s WALL ( 407 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 100 calls)
|
|
fftw : 2.09s CPU 2.08s WALL ( 70152 calls)
|
|
interpolate : 0.02s CPU 0.03s WALL ( 100 calls)
|
|
davcio : 0.00s CPU 0.02s WALL ( 814 calls)
|
|
|
|
|
|
PWSCF : 5.90s CPU 6.07s WALL
|
|
|
|
|
|
This run was terminated on: 10:24:59 6Jan2012
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|