mirror of https://gitlab.com/QEF/q-e.git
609 lines
26 KiB
Plaintext
609 lines
26 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:53
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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
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 76 38 13 841 301 62
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Max 77 39 14 842 302 63
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Sum 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/pietro/espresso-svn/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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Estimated max dynamical RAM per process > 2.44Mb
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Estimated total allocated dynamical RAM > 9.76Mb
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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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 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 9.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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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 : 6.573109
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magnetization : 3.219500 -0.000000 0.000000
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magnetization/charge: 0.489799 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.219500 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 0.6 secs
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total energy = -55.69281143 Ry
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Harris-Foulkes estimate = -55.74053063 Ry
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estimated scf accuracy < 0.20240992 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 : 6.450760
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magnetization : 3.068289 0.000000 0.000000
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magnetization/charge: 0.475648 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.068289 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 0.7 secs
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total energy = -55.68005074 Ry
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Harris-Foulkes estimate = -55.70226914 Ry
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estimated scf accuracy < 0.06290691 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 = 7.86E-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 : 6.431395
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magnetization : 3.032289 0.000000 0.000000
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magnetization/charge: 0.471482 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.032289 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 0.9 secs
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total energy = -55.69825021 Ry
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Harris-Foulkes estimate = -55.69347303 Ry
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estimated scf accuracy < 0.00283591 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 = 3.54E-05, avg # of iterations = 3.9
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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 : 6.404682
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magnetization : 2.995706 -0.000000 0.000000
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magnetization/charge: 0.467737 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 2.995706 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 1.2 secs
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total energy = -55.69938405 Ry
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Harris-Foulkes estimate = -55.69892977 Ry
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estimated scf accuracy < 0.00070691 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 = 8.84E-06, avg # of iterations = 2.4
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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 : 6.413861
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magnetization : 3.018460 -0.000000 0.000000
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magnetization/charge: 0.470615 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.018460 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 1.4 secs
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total energy = -55.69965009 Ry
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Harris-Foulkes estimate = -55.69965743 Ry
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estimated scf accuracy < 0.00004710 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 = 5.89E-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 : 6.415272
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magnetization : 3.027569 -0.000000 0.000000
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magnetization/charge: 0.471932 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.027569 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 1.7 secs
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total energy = -55.69967476 Ry
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Harris-Foulkes estimate = -55.69967390 Ry
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estimated scf accuracy < 0.00001852 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 = 2.32E-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 : 6.412010
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magnetization : 3.055897 0.000000 -0.000000
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magnetization/charge: 0.476590 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.055897 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 1.8 secs
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total energy = -55.69966598 Ry
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Harris-Foulkes estimate = -55.69967667 Ry
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estimated scf accuracy < 0.00001102 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 = 1.38E-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 : 6.412015
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magnetization : 3.064206 0.000000 -0.000000
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magnetization/charge: 0.477885 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.064206 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 2.0 secs
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total energy = -55.69968180 Ry
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Harris-Foulkes estimate = -55.69968195 Ry
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estimated scf accuracy < 0.00000121 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 = 1.51E-08, avg # of iterations = 2.7
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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 : 6.412390
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magnetization : 3.062451 0.000000 -0.000000
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magnetization/charge: 0.477583 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.062451 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 2.2 secs
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total energy = -55.69968323 Ry
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Harris-Foulkes estimate = -55.69968286 Ry
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estimated scf accuracy < 0.00000054 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 = 6.71E-09, avg # of iterations = 1.8
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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 : 6.412611
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magnetization : 3.063548 -0.000000 0.000000
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magnetization/charge: 0.477738 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063548 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 2.4 secs
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total energy = -55.69968366 Ry
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Harris-Foulkes estimate = -55.69968336 Ry
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estimated scf accuracy < 0.00000004 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 # 11 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.28E-10, avg # of iterations = 3.5
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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 : 6.412628
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magnetization : 3.063477 -0.000000 0.000000
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magnetization/charge: 0.477726 -0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063477 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 2.6 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 14.6643
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14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302
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14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965
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14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084
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14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
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15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757
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16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795
|
|
|
|
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074
|
|
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
|
|
|
|
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225
|
|
17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538
|
|
|
|
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183
|
|
14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012
|
|
|
|
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
|
|
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 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 13.7937 14.1436
|
|
14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030
|
|
|
|
k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302
|
|
14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810
|
|
|
|
k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965
|
|
14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427
|
|
|
|
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084
|
|
14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017
|
|
|
|
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
|
|
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
|
|
|
|
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757
|
|
16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795
|
|
|
|
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074
|
|
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
|
|
|
|
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183
|
|
14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
|
|
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
|
|
14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
|
|
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
|
|
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
|
|
|
|
the Fermi energy is 14.6623 ev
|
|
|
|
! total energy = -55.69968434 Ry
|
|
Harris-Foulkes estimate = -55.69968369 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92935444 Ry
|
|
hartree contribution = 6.13364617 Ry
|
|
xc contribution = -26.12196130 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388842 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 11 iterations
|
|
|
|
Writing output data file fe.save
|
|
|
|
init_run : 0.18s CPU 0.20s WALL ( 1 calls)
|
|
electrons : 2.16s CPU 2.35s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.69s CPU 1.84s WALL ( 11 calls)
|
|
sum_band : 0.35s CPU 0.38s WALL ( 11 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
|
|
newd : 0.06s CPU 0.07s WALL ( 12 calls)
|
|
mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.02s WALL ( 506 calls)
|
|
cegterg : 1.66s CPU 1.79s WALL ( 242 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.02s WALL ( 242 calls)
|
|
addusdens : 0.15s CPU 0.15s WALL ( 11 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.74s CPU 0.82s WALL ( 872 calls)
|
|
s_psi : 0.06s CPU 0.07s WALL ( 872 calls)
|
|
g_psi : 0.01s CPU 0.00s WALL ( 608 calls)
|
|
cdiaghg : 0.56s CPU 0.60s WALL ( 850 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.74s CPU 0.82s WALL ( 872 calls)
|
|
h_psi:calbec : 0.07s CPU 0.07s WALL ( 872 calls)
|
|
vloc_psi : 0.60s CPU 0.67s WALL ( 872 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.09s WALL ( 1114 calls)
|
|
fft : 0.05s CPU 0.05s WALL ( 374 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 92 calls)
|
|
fftw : 0.50s CPU 0.58s WALL ( 46364 calls)
|
|
interpolate : 0.02s CPU 0.01s WALL ( 92 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.19s CPU 0.26s WALL ( 46830 calls)
|
|
|
|
PWSCF : 2.51s CPU 2.74s WALL
|
|
|
|
|
|
This run was terminated on: 15: 8:56 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|