mirror of https://gitlab.com/QEF/q-e.git
1022 lines
45 KiB
Plaintext
1022 lines
45 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:43
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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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4 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= 70 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 = 0.0135135
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0135135
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0135135
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0135135
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0135135
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0135135
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0135135
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0405405
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0135135
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0135135
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0135135
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k( 12) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0135135
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k( 13) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0135135
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k( 14) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0135135
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k( 15) = ( 0.1875000 0.0625000 -0.0625000), wk = 0.0135135
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k( 16) = ( -0.0625000 0.1875000 0.0625000), wk = 0.0135135
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k( 17) = ( -0.0625000 -0.1875000 -0.0625000), wk = 0.0135135
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k( 18) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0135135
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k( 19) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0135135
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k( 20) = ( 0.3125000 0.0625000 -0.0625000), wk = 0.0135135
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k( 21) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0135135
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k( 22) = ( -0.0625000 -0.3125000 -0.0625000), wk = 0.0135135
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k( 23) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0135135
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k( 24) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0135135
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k( 25) = ( 0.4375000 0.0625000 -0.0625000), wk = 0.0135135
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k( 26) = ( -0.0625000 0.4375000 0.0625000), wk = 0.0135135
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k( 27) = ( -0.0625000 -0.4375000 -0.0625000), wk = 0.0135135
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k( 28) = ( 0.0625000 0.0625000 -0.5625000), wk = 0.0135135
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k( 29) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0135135
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k( 30) = ( 0.5625000 0.0625000 -0.0625000), wk = 0.0135135
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k( 31) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0135135
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k( 32) = ( -0.0625000 -0.5625000 -0.0625000), wk = 0.0135135
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k( 33) = ( 0.0625000 0.0625000 -0.6875000), wk = 0.0135135
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k( 34) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0135135
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k( 35) = ( 0.6875000 0.0625000 -0.0625000), wk = 0.0135135
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k( 36) = ( -0.0625000 0.6875000 0.0625000), wk = 0.0135135
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k( 37) = ( -0.0625000 -0.6875000 -0.0625000), wk = 0.0135135
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k( 38) = ( 0.0625000 0.0625000 -0.8125000), wk = 0.0135135
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k( 39) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0135135
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k( 40) = ( 0.8125000 0.0625000 -0.0625000), wk = 0.0135135
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k( 41) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0135135
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k( 42) = ( -0.0625000 -0.8125000 -0.0625000), wk = 0.0135135
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k( 43) = ( 0.0625000 0.0625000 -0.9375000), wk = 0.0405405
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k( 44) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0135135
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k( 45) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 46) = ( 0.1875000 -0.1875000 0.0625000), wk = 0.0135135
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k( 47) = ( 0.1875000 0.1875000 -0.0625000), wk = 0.0135135
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k( 48) = ( -0.0625000 0.1875000 0.1875000), wk = 0.0135135
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k( 49) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0135135
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k( 50) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0135135
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k( 51) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0135135
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k( 52) = ( 0.3125000 0.1875000 -0.0625000), wk = 0.0135135
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k( 53) = ( -0.0625000 0.3125000 0.1875000), wk = 0.0135135
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k( 54) = ( -0.0625000 -0.3125000 -0.1875000), wk = 0.0135135
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k( 55) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0135135
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k( 56) = ( 0.1875000 -0.3125000 -0.0625000), wk = 0.0135135
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k( 57) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0135135
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k( 58) = ( 0.3125000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 59) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0135135
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k( 60) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0135135
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k( 61) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0135135
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k( 62) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0135135
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k( 63) = ( 0.4375000 0.1875000 -0.0625000), wk = 0.0135135
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k( 64) = ( -0.0625000 0.4375000 0.1875000), wk = 0.0135135
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k( 65) = ( -0.0625000 -0.4375000 -0.1875000), wk = 0.0135135
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k( 66) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0135135
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k( 67) = ( 0.1875000 -0.4375000 -0.0625000), wk = 0.0135135
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k( 68) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0135135
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k( 69) = ( 0.4375000 -0.0625000 -0.1875000), wk = 0.0135135
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k( 70) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0135135
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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 > 3.31Mb
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Estimated total allocated dynamical RAM > 13.23Mb
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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) = 8.02202247
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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 : 3.319637 0.000000 0.290431
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magnetization/charge: 0.498097 0.000000 0.043578
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polar coord.: r, theta, phi [deg] : 3.332318 85.000000 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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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 0.4 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) = 6.78538328
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.568732
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magnetization : 3.093062 -0.000000 0.270610
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magnetization/charge: 0.470877 -0.000000 0.041197
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polar coord.: r, theta, phi [deg] : 3.104877 84.999956 -0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 1.3 secs
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total energy = -55.70591065 Ry
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Harris-Foulkes estimate = -55.76531089 Ry
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estimated scf accuracy < 0.24776517 Ry
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total magnetization = 2.35 -0.00 0.21 Bohr mag/cell
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absolute magnetization = 2.36 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 = 3.10E-03, avg # of iterations = 1.0
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constraint energy (Ryd) = 4.85616521
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.433605
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magnetization : 2.693383 0.000000 0.235638
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magnetization/charge: 0.418643 0.000000 0.036626
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polar coord.: r, theta, phi [deg] : 2.703671 85.000058 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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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 = -55.68120191 Ry
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Harris-Foulkes estimate = -55.71643518 Ry
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estimated scf accuracy < 0.08264816 Ry
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total magnetization = 2.36 0.00 0.21 Bohr mag/cell
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absolute magnetization = 2.37 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 = 1.03E-03, avg # of iterations = 2.1
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constraint energy (Ryd) = 3.68484236
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.423341
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magnetization : 2.410388 0.000000 0.210869
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magnetization/charge: 0.375255 0.000000 0.032829
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polar coord.: r, theta, phi [deg] : 2.419594 85.000300 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 2.3 secs
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total energy = -55.69773356 Ry
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Harris-Foulkes estimate = -55.69838519 Ry
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estimated scf accuracy < 0.00391096 Ry
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total magnetization = 2.32 -0.00 0.20 Bohr mag/cell
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absolute magnetization = 2.33 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 = 4.89E-05, avg # of iterations = 3.2
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constraint energy (Ryd) = 2.12046888
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.374313
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magnetization : 1.948741 -0.000000 0.170468
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magnetization/charge: 0.305718 -0.000000 0.026743
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polar coord.: r, theta, phi [deg] : 1.956183 85.000726 -0.000000
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constrained moment : 0.498097 0.000000 0.043578
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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 = -55.69207421 Ry
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Harris-Foulkes estimate = -55.69902438 Ry
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estimated scf accuracy < 0.00269368 Ry
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total magnetization = 2.14 0.00 0.19 Bohr mag/cell
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absolute magnetization = 2.15 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 = 3.37E-05, avg # of iterations = 2.2
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constraint energy (Ryd) = 1.60745883
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.404181
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magnetization : 1.761131 -0.000000 0.154052
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magnetization/charge: 0.274997 -0.000000 0.024055
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polar coord.: r, theta, phi [deg] : 1.767856 85.000867 -0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 3.6 secs
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total energy = -55.69106057 Ry
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Harris-Foulkes estimate = -55.69395948 Ry
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estimated scf accuracy < 0.00165387 Ry
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total magnetization = 1.93 -0.00 0.17 Bohr mag/cell
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absolute magnetization = 1.94 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 = 2.07E-05, avg # of iterations = 2.0
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constraint energy (Ryd) = 1.33774285
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.405775
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magnetization : 1.650307 -0.000000 0.144357
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magnetization/charge: 0.257628 -0.000000 0.022535
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polar coord.: r, theta, phi [deg] : 1.656608 85.000914 -0.000000
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constrained moment : 0.498097 0.000000 0.043578
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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 = -55.69054653 Ry
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Harris-Foulkes estimate = -55.69190536 Ry
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estimated scf accuracy < 0.00021329 Ry
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total magnetization = 1.77 -0.00 0.15 Bohr mag/cell
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absolute magnetization = 1.78 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 = 2.67E-06, avg # of iterations = 2.9
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constraint energy (Ryd) = 1.30499767
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.405611
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magnetization : 1.636118 -0.000000 0.143116
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magnetization/charge: 0.255419 -0.000000 0.022342
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polar coord.: r, theta, phi [deg] : 1.642365 85.000911 -0.000000
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constrained moment : 0.498097 0.000000 0.043578
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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 = -55.69060207 Ry
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Harris-Foulkes estimate = -55.69076105 Ry
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estimated scf accuracy < 0.00007290 Ry
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total magnetization = 1.69 -0.00 0.15 Bohr mag/cell
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absolute magnetization = 1.70 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 = 9.11E-07, avg # of iterations = 1.0
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constraint energy (Ryd) = 1.82229175
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.403152
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magnetization : 1.842886 0.000000 0.161206
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magnetization/charge: 0.287809 0.000000 0.025176
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polar coord.: r, theta, phi [deg] : 1.849923 85.000793 0.000000
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constrained moment : 0.498097 0.000000 0.043578
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==============================================================================
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total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -55.69252807 Ry
|
|
Harris-Foulkes estimate = -55.69060535 Ry
|
|
estimated scf accuracy < 0.00005970 Ry
|
|
|
|
total magnetization = 1.68 0.00 0.15 Bohr mag/cell
|
|
absolute magnetization = 1.69 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.46E-07, avg # of iterations = 2.3
|
|
constraint energy (Ryd) = 1.21645129
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403599
|
|
magnetization : 1.596830 0.000000 0.139688
|
|
magnetization/charge: 0.249364 0.000000 0.021814
|
|
polar coord.: r, theta, phi [deg] : 1.602929 85.000577 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -55.68945040 Ry
|
|
Harris-Foulkes estimate = -55.69299321 Ry
|
|
estimated scf accuracy < 0.00025370 Ry
|
|
|
|
total magnetization = 1.83 -0.00 0.16 Bohr mag/cell
|
|
absolute magnetization = 1.84 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.46E-07, avg # of iterations = 2.7
|
|
constraint energy (Ryd) = 1.25178063
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403313
|
|
magnetization : 1.612671 0.000000 0.141078
|
|
magnetization/charge: 0.251849 0.000000 0.022032
|
|
polar coord.: r, theta, phi [deg] : 1.618830 85.000445 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -55.69034399 Ry
|
|
Harris-Foulkes estimate = -55.69016131 Ry
|
|
estimated scf accuracy < 0.00000539 Ry
|
|
|
|
total magnetization = 1.65 0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.73E-08, avg # of iterations = 2.0
|
|
constraint energy (Ryd) = 1.24136707
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.403144
|
|
magnetization : 1.608024 0.000000 0.140680
|
|
magnetization/charge: 0.251130 0.000000 0.021970
|
|
polar coord.: r, theta, phi [deg] : 1.614167 85.000134 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -55.69029529 Ry
|
|
Harris-Foulkes estimate = -55.69034721 Ry
|
|
estimated scf accuracy < 0.00000130 Ry
|
|
|
|
total magnetization = 1.66 -0.00 0.15 Bohr mag/cell
|
|
absolute magnetization = 1.67 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-08, avg # of iterations = 1.9
|
|
constraint energy (Ryd) = 1.24176534
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402998
|
|
magnetization : 1.608201 0.000000 0.140712
|
|
magnetization/charge: 0.251164 0.000000 0.021976
|
|
polar coord.: r, theta, phi [deg] : 1.614345 84.999571 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -55.69029896 Ry
|
|
Harris-Foulkes estimate = -55.69029557 Ry
|
|
estimated scf accuracy < 0.00000054 Ry
|
|
|
|
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.72E-09, avg # of iterations = 1.6
|
|
constraint energy (Ryd) = 1.24247528
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402939
|
|
magnetization : 1.608518 0.000000 0.140740
|
|
magnetization/charge: 0.251216 0.000000 0.021981
|
|
polar coord.: r, theta, phi [deg] : 1.614664 84.999548 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -55.69030350 Ry
|
|
Harris-Foulkes estimate = -55.69029903 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
total magnetization = 1.66 0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.94E-10, avg # of iterations = 3.7
|
|
constraint energy (Ryd) = 1.24162610
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402924
|
|
magnetization : 1.608139 0.000000 0.140707
|
|
magnetization/charge: 0.251157 0.000000 0.021975
|
|
polar coord.: r, theta, phi [deg] : 1.614283 84.999541 0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -55.69029967 Ry
|
|
Harris-Foulkes estimate = -55.69030352 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 1.66 0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.16E-10, avg # of iterations = 1.3
|
|
constraint energy (Ryd) = 1.24155888
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402928
|
|
magnetization : 1.608108 -0.000000 0.140708
|
|
magnetization/charge: 0.251152 -0.000000 0.021976
|
|
polar coord.: r, theta, phi [deg] : 1.614253 84.999414 -0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -55.69029967 Ry
|
|
Harris-Foulkes estimate = -55.69029967 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.20
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-10, avg # of iterations = 2.0
|
|
constraint energy (Ryd) = 1.24108111
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402925
|
|
magnetization : 1.607895 -0.000000 0.140688
|
|
magnetization/charge: 0.251119 -0.000000 0.021972
|
|
polar coord.: r, theta, phi [deg] : 1.614038 84.999470 -0.000000
|
|
constrained moment : 0.498097 0.000000 0.043578
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
|
|
|
|
5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875
|
|
13.8576 13.8576 15.3274 15.3275 38.9718 38.9718 39.2158 39.2159
|
|
|
|
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
|
|
|
|
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
|
|
|
|
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870
|
|
16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523
|
|
|
|
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.0625 0.0625-0.0625 ( 141 PWs) bands (ev):
|
|
|
|
5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875
|
|
13.8576 13.8576 15.3275 15.3275 38.9718 38.9718 39.2159 39.2159
|
|
|
|
k = 0.0625 0.0625-0.1875 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k = 0.1875 0.0625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k =-0.0625 0.1875 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k =-0.0625-0.1875-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
|
|
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
|
|
|
|
k = 0.0625 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k = 0.3125 0.0625-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k =-0.0625 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k =-0.0625-0.3125-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
|
|
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
|
|
|
|
k = 0.0625 0.0625-0.4375 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
|
|
|
|
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
|
|
|
|
k = 0.4375 0.0625-0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001
|
|
|
|
k =-0.0625 0.4375 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
|
|
|
|
k =-0.0625-0.4375-0.0625 ( 156 PWs) bands (ev):
|
|
|
|
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
|
|
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001
|
|
|
|
k = 0.0625 0.0625-0.5625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k = 0.5625 0.0625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k =-0.0625 0.5625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k =-0.0625-0.5625-0.0625 ( 148 PWs) bands (ev):
|
|
|
|
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
|
|
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
|
|
|
|
k = 0.0625 0.0625-0.6875 ( 146 PWs) bands (ev):
|
|
|
|
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k = 0.6875 0.0625-0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k =-0.0625 0.6875 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k =-0.0625-0.6875-0.0625 ( 146 PWs) bands (ev):
|
|
|
|
10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
|
|
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
|
|
|
|
k = 0.0625 0.0625-0.8125 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k = 0.8125 0.0625-0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k =-0.0625 0.8125 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k =-0.0625-0.8125-0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
|
|
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
|
|
|
|
k = 0.0625 0.0625-0.9375 ( 143 PWs) bands (ev):
|
|
|
|
9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870
|
|
16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523
|
|
|
|
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k =-0.1875-0.0625-0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k = 0.1875-0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k = 0.1875 0.1875-0.0625 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k =-0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
|
|
|
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
|
|
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
|
|
|
|
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k =-0.1875-0.0625-0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.3125 0.1875-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k =-0.0625 0.3125 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k =-0.0625-0.3125-0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.1875-0.3125-0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.3125-0.0625-0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k =-0.0625-0.1875 0.3125 ( 152 PWs) bands (ev):
|
|
|
|
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
|
|
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
|
|
|
|
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k =-0.1875-0.0625-0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.4375 0.1875-0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k =-0.0625 0.4375 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k =-0.0625-0.4375-0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.1875-0.4375-0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k = 0.4375-0.0625-0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
k =-0.0625-0.1875 0.4375 ( 153 PWs) bands (ev):
|
|
|
|
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
|
|
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
|
|
|
|
the Fermi energy is 14.3665 ev
|
|
|
|
! total energy = -55.69029781 Ry
|
|
Harris-Foulkes estimate = -55.69029968 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.87166624 Ry
|
|
hartree contribution = 6.00669751 Ry
|
|
xc contribution = -25.92664325 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00259376 Ry
|
|
|
|
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
|
|
absolute magnetization = 1.66 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Writing output data file fe.save
|
|
|
|
init_run : 0.26s CPU 0.30s WALL ( 1 calls)
|
|
electrons : 8.62s CPU 9.76s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 7.33s CPU 8.33s WALL ( 16 calls)
|
|
sum_band : 1.13s CPU 1.23s WALL ( 16 calls)
|
|
v_of_rho : 0.05s CPU 0.05s WALL ( 17 calls)
|
|
newd : 0.08s CPU 0.10s WALL ( 17 calls)
|
|
mix_rho : 0.01s CPU 0.02s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.07s WALL ( 2310 calls)
|
|
cegterg : 7.16s CPU 8.10s WALL ( 1120 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.07s CPU 0.10s WALL ( 1120 calls)
|
|
addusdens : 0.21s CPU 0.22s WALL ( 16 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.52s CPU 3.84s WALL ( 3733 calls)
|
|
s_psi : 0.18s CPU 0.29s WALL ( 3733 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 2543 calls)
|
|
cdiaghg : 2.25s CPU 2.48s WALL ( 3663 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.50s CPU 3.82s WALL ( 3733 calls)
|
|
h_psi:calbec : 0.28s CPU 0.34s WALL ( 3733 calls)
|
|
vloc_psi : 2.90s CPU 3.15s WALL ( 3733 calls)
|
|
add_vuspsi : 0.31s CPU 0.32s WALL ( 3733 calls)
|
|
|
|
General routines
|
|
calbec : 0.38s CPU 0.45s WALL ( 4853 calls)
|
|
fft : 0.06s CPU 0.07s WALL ( 539 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 132 calls)
|
|
fftw : 2.46s CPU 2.73s WALL ( 209360 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 132 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 70 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.07s CPU 1.23s WALL ( 210031 calls)
|
|
|
|
PWSCF : 9.10s CPU 10.29s WALL
|
|
|
|
|
|
This run was terminated on: 15: 8:53 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|