mirror of https://gitlab.com/QEF/q-e.git
672 lines
30 KiB
Plaintext
672 lines
30 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 16: 0:36
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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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Atomic positions and unit cell read from directory:
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/home/pietro/espresso-svn/tempdir/Fe.save/
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file Fe.rel-pbe-kjpaw.UPF: wavefunction(s) 3D renormalized
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Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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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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Info: using nr1, nr2, nr3 values from input
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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 121 72 24 1740 787 167
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Max 122 73 25 1742 788 170
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Sum 487 291 99 6963 3151 675
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bravais-lattice index = 3
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lattice parameter (alat) = 5.4200 a.u.
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unit-cell volume = 79.6100 (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 = 45.0000 Ry
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charge density cutoff = 300.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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Noncollinear calculation with spin-orbit
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celldm(1)= 5.420000 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.rel-pbe-kjpaw.UPF
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MD5 check sum: fefbe3b81f9b32ff2024bf2aedebc0e3
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Pseudo is Projector augmented-wave + core cor, Zval = 8.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 1191 points, 10 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) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 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 55.84500 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= 81 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
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cart. coord. in units 2pi/alat
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k( 1) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0123457
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k( 2) = ( 0.9750000 0.0000000 0.0000000), wk = 0.0123457
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k( 3) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0123457
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k( 4) = ( 0.9250000 0.0000000 0.0000000), wk = 0.0123457
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k( 5) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0123457
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k( 6) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0123457
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k( 7) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0123457
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k( 8) = ( 0.8250000 0.0000000 0.0000000), wk = 0.0123457
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k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0123457
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k( 10) = ( 0.7750000 0.0000000 0.0000000), wk = 0.0123457
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k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0123457
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k( 12) = ( 0.7250000 0.0000000 0.0000000), wk = 0.0123457
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k( 13) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0123457
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k( 14) = ( 0.6750000 0.0000000 0.0000000), wk = 0.0123457
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k( 15) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0123457
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k( 16) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0123457
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k( 17) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0123457
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k( 18) = ( 0.5750000 0.0000000 0.0000000), wk = 0.0123457
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k( 19) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0123457
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k( 20) = ( 0.5250000 0.0000000 0.0000000), wk = 0.0123457
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k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0123457
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k( 22) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0123457
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k( 23) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0123457
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k( 24) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0123457
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k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0123457
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k( 26) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0123457
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k( 27) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0123457
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k( 28) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0123457
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k( 29) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0123457
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k( 30) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0123457
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k( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0123457
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k( 32) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0123457
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k( 33) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0123457
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k( 34) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0123457
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k( 35) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0123457
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k( 36) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0123457
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k( 37) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0123457
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k( 38) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0123457
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k( 39) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0123457
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k( 40) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0123457
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k( 41) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
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k( 42) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0123457
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k( 43) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0123457
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k( 44) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0123457
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k( 45) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0123457
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k( 46) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0123457
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k( 47) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0123457
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k( 48) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0123457
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k( 49) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0123457
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k( 50) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0123457
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k( 51) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0123457
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k( 52) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0123457
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k( 53) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0123457
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k( 54) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0123457
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k( 55) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0123457
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k( 56) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0123457
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k( 57) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0123457
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k( 58) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0123457
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k( 59) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0123457
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k( 60) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0123457
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k( 61) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0123457
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k( 62) = ( 0.0000000 0.0000000 0.5250000), wk = 0.0123457
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k( 63) = ( 0.0000000 0.0000000 0.5500000), wk = 0.0123457
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k( 64) = ( 0.0000000 0.0000000 0.5750000), wk = 0.0123457
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k( 65) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0123457
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k( 66) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0123457
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k( 67) = ( 0.0000000 0.0000000 0.6500000), wk = 0.0123457
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k( 68) = ( 0.0000000 0.0000000 0.6750000), wk = 0.0123457
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k( 69) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0123457
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k( 70) = ( 0.0000000 0.0000000 0.7250000), wk = 0.0123457
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k( 71) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0123457
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k( 72) = ( 0.0000000 0.0000000 0.7750000), wk = 0.0123457
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k( 73) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0123457
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k( 74) = ( 0.0000000 0.0000000 0.8250000), wk = 0.0123457
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k( 75) = ( 0.0000000 0.0000000 0.8500000), wk = 0.0123457
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k( 76) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0123457
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k( 77) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0123457
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k( 78) = ( 0.0000000 0.0000000 0.9250000), wk = 0.0123457
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k( 79) = ( 0.0000000 0.0000000 0.9500000), wk = 0.0123457
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k( 80) = ( 0.0000000 0.0000000 0.9750000), wk = 0.0123457
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k( 81) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0123457
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Dense grid: 6963 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 3151 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 1.89Mb
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Estimated total allocated dynamical RAM > 7.58Mb
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/Fe.save/charge-density.dat
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Starting wfc are 18 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-12, avg # of iterations = 21.9
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total cpu time spent up to now is 23.2 secs
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End of band structure calculation
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k = 1.0000 0.0000 0.0000 ( 418 PWs) bands (ev):
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7.9104 7.9107 9.7256 9.7263 12.6415 12.6760 12.7109 14.7623
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14.7989 14.8335 22.0461 22.1059 22.2598 22.3897 22.4480 22.4920
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k = 0.9750 0.0000 0.0000 ( 418 PWs) bands (ev):
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7.9157 7.9162 9.7303 9.7322 12.6342 12.6653 12.7039 14.7528
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14.7845 14.8246 21.9980 22.1142 22.2347 22.3572 22.4708 22.4856
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k = 0.9500 0.0000 0.0000 ( 414 PWs) bands (ev):
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7.9317 7.9327 9.7432 9.7513 12.6105 12.6338 12.6849 14.7207
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14.7423 14.8020 21.7595 22.0349 22.2637 22.2913 22.5479 22.5504
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k = 0.9250 0.0000 0.0000 ( 406 PWs) bands (ev):
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7.9584 7.9594 9.7634 9.7832 12.5674 12.5828 12.6588 14.6612
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14.6746 14.7731 21.3488 21.7182 22.3705 22.3758 22.6797 22.6804
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k = 0.9000 0.0000 0.0000 ( 406 PWs) bands (ev):
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7.9953 7.9958 9.7900 9.8275 12.5032 12.5132 12.6279 14.5748
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14.5834 14.7396 20.8368 21.2863 22.5300 22.5318 22.8616 22.8618
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k = 0.8750 0.0000 0.0000 ( 398 PWs) bands (ev):
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8.0407 8.0429 9.8215 9.8845 12.4214 12.4282 12.5926 14.4674
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14.4736 14.7008 20.2654 20.7937 22.7339 22.7347 23.0894 23.0894
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k = 0.8500 0.0000 0.0000 ( 398 PWs) bands (ev):
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8.0929 8.1000 9.8554 9.9531 12.3249 12.3298 12.5515 14.3437
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14.3484 14.6551 19.6608 20.2679 22.9778 22.9782 23.3587 23.3587
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k = 0.8250 0.0000 0.0000 ( 406 PWs) bands (ev):
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8.1504 8.1666 9.8889 10.0335 12.2168 12.2205 12.5045 14.2078
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14.2117 14.6025 19.0401 19.7273 23.2582 23.2584 23.6653 23.6654
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k = 0.8000 0.0000 0.0000 ( 406 PWs) bands (ev):
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8.2118 8.2427 9.9192 10.1253 12.1010 12.1039 12.4518 14.0648
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14.0681 14.5433 18.4152 19.1860 23.5720 23.5722 24.0054 24.0055
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k = 0.7750 0.0000 0.0000 ( 402 PWs) bands (ev):
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8.2747 8.3277 9.9422 10.2281 11.9798 11.9822 12.3941 13.9176
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13.9205 14.4783 17.7945 18.6543 23.9163 23.9164 24.3753 24.3754
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k = 0.7500 0.0000 0.0000 ( 402 PWs) bands (ev):
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8.3360 8.4211 9.9532 10.3414 11.8556 11.8576 12.3305 13.7689
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13.7716 14.4067 17.1844 18.1411 24.2885 24.2885 24.7718 24.7719
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k = 0.7250 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.3926 8.5219 9.9473 10.4640 11.7301 11.7317 12.2619 13.6209
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13.6235 14.3295 16.5904 17.6538 24.6860 24.6860 25.1920 25.1920
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k = 0.7000 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.4410 8.6306 9.9192 10.5963 11.6060 11.6073 12.1889 13.4765
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13.4789 14.2473 16.0173 17.1989 25.1066 25.1066 25.6333 25.6333
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k = 0.6750 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4766 8.7461 9.8635 10.7372 11.4845 11.4854 12.1120 13.3367
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13.3392 14.1606 15.4693 16.7818 25.5483 25.5483 26.0936 26.0936
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k = 0.6500 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4956 8.8676 9.7761 10.8855 11.3672 11.3675 12.0317 13.2031
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13.2056 14.0700 14.9517 16.4077 26.0093 26.0093 26.5709 26.5709
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k = 0.6250 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4929 8.9944 9.6533 11.0391 11.2545 11.2564 11.9486 13.0765
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13.0793 13.9759 14.4688 16.0793 26.4879 26.4879 27.0635 27.0635
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k = 0.6000 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4633 9.1259 9.4935 11.1338 11.1474 11.2160 11.8636 12.9577
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12.9610 13.8792 14.0255 15.7975 26.9825 26.9826 27.5697 27.5697
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k = 0.5750 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4021 9.2611 9.2974 11.0424 11.0468 11.3718 11.7785 12.8472
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12.8513 13.6260 13.7803 15.5610 27.4918 27.4918 28.0880 28.0881
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k = 0.5500 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.3058 9.0680 9.3992 10.9502 10.9533 11.5297 11.7021 12.7452
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12.7507 13.2744 13.6799 15.3667 28.0144 28.0144 28.6170 28.6172
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k = 0.5250 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.1721 8.8096 9.5394 10.8646 10.8672 11.5694 11.7471 12.6506
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12.6594 12.9727 13.5787 15.2086 28.5490 28.5491 29.1551 29.1556
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k = 0.5000 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.0018 8.5283 9.6806 10.7864 10.7888 11.4915 11.9118 12.5598
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12.5774 12.7243 13.4772 15.0812 29.0943 29.0944 29.6793 29.7018
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k = 0.4750 0.0000 0.0000 ( 410 PWs) bands (ev):
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7.7980 8.2302 9.8221 10.7158 10.7181 11.4041 12.0871 12.4502
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12.5050 12.5488 13.3762 14.9781 29.6489 29.6493 29.9261 30.2538
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k = 0.4500 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.5662 7.9216 9.9628 10.6533 10.6557 11.3160 12.2626 12.3053
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12.4437 12.4579 13.2764 14.8939 30.1798 30.2121 30.2157 30.6797
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k = 0.4250 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.3131 7.6080 10.1017 10.5978 10.6005 11.2285 12.1725 12.3759
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12.3962 12.4522 13.1781 14.8231 30.4601 30.7811 30.7822 30.9142
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k = 0.4000 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.0460 7.2945 10.2375 10.5495 10.5531 11.1427 12.0626 12.3363
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12.3469 12.6198 13.0820 14.7619 30.7582 31.1655 31.3565 31.3573
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k = 0.3750 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.7716 6.9852 10.3675 10.5081 10.5150 11.0592 11.9729 12.2986
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12.3069 12.7899 12.9888 14.7079 31.0775 31.4396 31.9339 31.9344
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k = 0.3500 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.4962 6.6839 10.4559 10.4732 10.5208 10.9787 11.8981 12.2677
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12.2747 12.8989 12.9557 14.6576 31.4186 31.7351 32.5119 32.5123
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k = 0.3250 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.2248 6.3936 10.4410 10.4445 10.6312 10.9017 11.8339 12.2436
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12.2497 12.8131 13.1159 14.6092 31.7819 32.0526 33.0871 33.0875
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k = 0.3000 0.0000 0.0000 ( 398 PWs) bands (ev):
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5.9618 6.1169 10.4196 10.4210 10.7472 10.8284 11.7796 12.2253
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|
12.2308 12.7315 13.2688 14.5639 32.1676 32.3927 33.6555 33.6559
|
|
|
|
k = 0.2750 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.7107 5.8560 10.4020 10.4024 10.7593 10.8576 11.7321 12.2123
|
|
12.2172 12.6548 13.4136 14.5202 32.5756 32.7553 34.2114 34.2119
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.4744 5.6128 10.3880 10.3883 10.6951 10.9610 11.6900 12.2039
|
|
12.2083 12.5834 13.5492 14.4782 33.0055 33.1401 34.7474 34.7478
|
|
|
|
k = 0.2250 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.2551 5.3887 10.3773 10.3783 10.6360 11.0565 11.6523 12.1994
|
|
12.2032 12.5178 13.6746 14.4381 33.4563 33.5460 35.2533 35.2538
|
|
|
|
k = 0.2000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
5.0548 5.1851 10.3694 10.3713 10.5824 11.1435 11.6189 12.1979
|
|
12.2010 12.4583 13.7890 14.4005 33.9263 33.9712 35.7167 35.7171
|
|
|
|
k = 0.1750 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.8751 5.0031 10.3634 10.3664 10.5349 11.2212 11.5888 12.1985
|
|
12.2007 12.4054 13.8915 14.3653 34.4125 34.4127 36.1221 36.1225
|
|
|
|
k = 0.1500 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.7171 4.8436 10.3592 10.3638 10.4938 11.2895 11.5625 12.2009
|
|
12.2019 12.3595 13.9818 14.3336 34.8651 34.9112 36.4273 36.4277
|
|
|
|
k = 0.1250 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.5818 4.7074 10.3556 10.3626 10.4596 11.3478 11.5399 12.2035
|
|
12.2042 12.3210 14.0591 14.3057 35.3208 35.4141 36.6048 36.6048
|
|
|
|
k = 0.1000 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.4701 4.5952 10.3518 10.3623 10.4330 11.3959 11.5212 12.2044
|
|
12.2078 12.2907 14.1230 14.2822 35.7666 35.9092 36.7220 36.7220
|
|
|
|
k = 0.0750 0.0000 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
4.3826 4.5073 10.3479 10.3632 10.4149 11.4338 11.5065 12.2043
|
|
12.2119 12.2696 14.1735 14.2634 36.1817 36.3754 36.7954 36.7954
|
|
|
|
k = 0.0500 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.3198 4.4444 10.3432 10.3641 10.4037 11.4606 11.4964 12.2018
|
|
12.2152 12.2570 14.2095 14.2501 36.5336 36.7776 36.8377 36.8377
|
|
|
|
k = 0.0250 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.2820 4.4065 10.3390 10.3645 10.3980 11.4761 11.4907 12.1985
|
|
12.2169 12.2509 14.2312 14.2418 36.7771 36.8590 36.8590 37.0620
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.2694 4.3938 10.3374 10.3646 10.3963 11.4804 11.4896 12.1971
|
|
12.2175 12.2492 14.2381 14.2392 36.8654 36.8654 36.8654 37.1669
|
|
|
|
k = 0.0000 0.0000 0.0250 ( 381 PWs) bands (ev):
|
|
|
|
4.2820 4.4065 10.3373 10.3680 10.3962 11.4825 11.4842 12.1965
|
|
12.2213 12.2486 14.2320 14.2409 36.7771 36.8588 36.8591 37.0622
|
|
|
|
k = 0.0000 0.0000 0.0500 ( 381 PWs) bands (ev):
|
|
|
|
4.3198 4.4444 10.3370 10.3781 10.3959 11.4679 11.4890 12.1948
|
|
12.2326 12.2468 14.2104 14.2493 36.5336 36.7778 36.8370 36.8384
|
|
|
|
k = 0.0000 0.0000 0.0750 ( 389 PWs) bands (ev):
|
|
|
|
4.3826 4.5073 10.3360 10.3948 10.3949 11.4407 11.4993 12.1916
|
|
12.2435 12.2512 14.1744 14.2626 36.1817 36.3756 36.7936 36.7971
|
|
|
|
k = 0.0000 0.0000 0.1000 ( 401 PWs) bands (ev):
|
|
|
|
4.4701 4.5952 10.3350 10.3940 10.4175 11.4026 11.5140 12.1877
|
|
12.2393 12.2766 14.1239 14.2814 35.7666 35.9093 36.7184 36.7257
|
|
|
|
k = 0.0000 0.0000 0.1250 ( 401 PWs) bands (ev):
|
|
|
|
4.5818 4.7074 10.3353 10.3944 10.4474 11.3545 11.5326 12.1843
|
|
12.2356 12.3099 14.0601 14.3050 35.3208 35.4143 36.5985 36.6120
|
|
|
|
k = 0.0000 0.0000 0.1500 ( 401 PWs) bands (ev):
|
|
|
|
4.7171 4.8436 10.3365 10.3956 10.4834 11.2963 11.5551 12.1813
|
|
12.2322 12.3503 13.9829 14.3329 34.8651 34.9113 36.4206 36.4433
|
|
|
|
k = 0.0000 0.0000 0.1750 ( 401 PWs) bands (ev):
|
|
|
|
4.8751 5.0031 10.3391 10.3984 10.5254 11.2285 11.5813 12.1792
|
|
12.2298 12.3974 13.8927 14.3646 34.4126 34.4129 36.1050 36.1510
|
|
|
|
k = 0.0000 0.0000 0.2000 ( 397 PWs) bands (ev):
|
|
|
|
5.0548 5.1851 10.3439 10.4033 10.5728 11.1516 11.6111 12.1790
|
|
12.2292 12.4511 13.7904 14.3997 33.9265 33.9712 35.6906 35.7523
|
|
|
|
k = 0.0000 0.0000 0.2250 ( 398 PWs) bands (ev):
|
|
|
|
5.2551 5.3887 10.3510 10.4106 10.6250 11.0664 11.6443 12.1810
|
|
12.2307 12.5110 13.6762 14.4373 33.4565 33.5461 35.2201 35.2968
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 398 PWs) bands (ev):
|
|
|
|
5.4744 5.6128 10.3611 10.4209 10.6799 10.9752 11.6817 12.1860
|
|
12.2352 12.5767 13.5512 14.4775 33.0057 33.1402 34.7079 34.7982
|
|
|
|
k = 0.0000 0.0000 0.2750 ( 398 PWs) bands (ev):
|
|
|
|
5.7107 5.8560 10.3750 10.4350 10.7286 10.8874 11.7234 12.1950
|
|
12.2437 12.6476 13.4164 14.5195 32.5759 32.7554 34.1667 34.2686
|
|
|
|
k = 0.0000 0.0000 0.3000 ( 398 PWs) bands (ev):
|
|
|
|
5.9618 6.1169 10.3932 10.4535 10.7130 10.8611 11.7705 12.2088
|
|
12.2568 12.7231 13.2731 14.5632 32.1679 32.3928 33.6063 33.7182
|
|
|
|
k = 0.0000 0.0000 0.3250 ( 398 PWs) bands (ev):
|
|
|
|
6.2248 6.3936 10.4163 10.4769 10.6149 10.9147 11.8242 12.2280
|
|
12.2753 12.8008 13.1242 14.6086 31.7822 32.0527 33.0342 33.1546
|
|
|
|
k = 0.0000 0.0000 0.3500 ( 398 PWs) bands (ev):
|
|
|
|
6.4962 6.6839 10.4446 10.4962 10.5056 10.9866 11.8876 12.2536
|
|
12.2997 12.8625 12.9879 14.6570 31.4189 31.7351 32.4559 32.5834
|
|
|
|
k = 0.0000 0.0000 0.3750 ( 398 PWs) bands (ev):
|
|
|
|
6.7716 6.9852 10.3695 10.4793 10.5406 11.0651 11.9614 12.2866
|
|
12.3312 12.7727 13.0014 14.7073 31.0778 31.4397 31.8753 32.0090
|
|
|
|
k = 0.0000 0.0000 0.4000 ( 402 PWs) bands (ev):
|
|
|
|
7.0459 7.2944 10.2374 10.5203 10.5821 11.1477 12.0494 12.3280
|
|
12.3700 12.6093 13.0869 14.7613 30.7586 31.1654 31.2956 31.4350
|
|
|
|
k = 0.0000 0.0000 0.4250 ( 402 PWs) bands (ev):
|
|
|
|
7.3131 7.6080 10.1013 10.5684 10.6305 11.2332 12.1562 12.3802
|
|
12.4169 12.4366 13.1807 14.8225 30.4606 30.7192 30.8560 30.9197
|
|
|
|
k = 0.0000 0.0000 0.4500 ( 402 PWs) bands (ev):
|
|
|
|
7.5662 7.9216 9.9625 10.6236 10.6863 11.3209 12.2603 12.2818
|
|
12.4489 12.4723 13.2780 14.8933 30.1480 30.1833 30.2935 30.6822
|
|
|
|
k = 0.0000 0.0000 0.4750 ( 410 PWs) bands (ev):
|
|
|
|
7.7980 8.2301 9.8219 10.6858 10.7489 11.4099 12.0821 12.4117
|
|
12.5359 12.5545 13.3772 14.9775 29.5838 29.7329 29.9257 30.1733
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
8.0018 8.5282 9.6805 10.7563 10.8196 11.5001 11.9037 12.5188
|
|
12.6092 12.7325 13.4779 15.0806 29.0278 29.1800 29.6187 29.6844
|
|
|
|
k = 0.0000 0.0000 0.5250 ( 410 PWs) bands (ev):
|
|
|
|
8.1721 8.8095 9.5393 10.8344 10.8979 11.5907 11.7264 12.6130
|
|
12.6917 12.9772 13.5791 15.2081 28.4815 28.6362 29.0707 29.2197
|
|
|
|
k = 0.0000 0.0000 0.5500 ( 410 PWs) bands (ev):
|
|
|
|
8.3058 9.0678 9.3992 10.9202 10.9834 11.5517 11.6810 12.7095
|
|
12.7836 13.2770 13.6802 15.3661 27.9461 28.1031 28.5308 28.6829
|
|
|
|
k = 0.0000 0.0000 0.5750 ( 414 PWs) bands (ev):
|
|
|
|
8.4020 9.2611 9.2972 11.0133 11.0747 11.3816 11.7705 12.8124
|
|
12.8845 13.6275 13.7804 15.5605 27.4229 27.5819 28.0003 28.1546
|
|
|
|
k = 0.0000 0.0000 0.6000 ( 414 PWs) bands (ev):
|
|
|
|
8.4632 9.1259 9.4932 11.1136 11.1536 11.2355 11.8586 12.9233
|
|
12.9946 13.8792 14.0263 15.7970 26.9132 27.0739 27.4806 27.6368
|
|
|
|
k = 0.0000 0.0000 0.6250 ( 414 PWs) bands (ev):
|
|
|
|
8.4928 8.9945 9.6529 11.0400 11.2206 11.2937 11.9448 13.0423
|
|
13.1132 13.9759 14.4694 16.0788 26.4182 26.5804 26.9732 27.1310
|
|
|
|
k = 0.0000 0.0000 0.6500 ( 414 PWs) bands (ev):
|
|
|
|
8.4955 8.8677 9.7757 10.8866 11.3334 11.4039 12.0285 13.1688
|
|
13.2398 14.0698 14.9520 16.4073 25.9394 26.1030 26.4794 26.6387
|
|
|
|
k = 0.0000 0.0000 0.6750 ( 414 PWs) bands (ev):
|
|
|
|
8.4764 8.7462 9.8630 10.7383 11.4513 11.5210 12.1092 13.3025
|
|
13.3736 14.1603 15.4696 16.7814 25.4784 25.6432 26.0010 26.1614
|
|
|
|
k = 0.0000 0.0000 0.7000 ( 410 PWs) bands (ev):
|
|
|
|
8.4409 8.6308 9.9187 10.5973 11.5730 11.6427 12.1862 13.4422
|
|
13.5136 14.2469 16.0174 17.1986 25.0368 25.2026 25.5395 25.7010
|
|
|
|
k = 0.0000 0.0000 0.7250 ( 410 PWs) bands (ev):
|
|
|
|
8.3925 8.5221 9.9467 10.4649 11.6973 11.7670 12.2592 13.5866
|
|
13.6583 14.3289 16.5905 17.6535 24.6164 24.7831 25.0970 25.2594
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 402 PWs) bands (ev):
|
|
|
|
8.3359 8.4213 9.9526 10.3422 11.8231 11.8928 12.3276 13.7347
|
|
13.8066 14.4060 17.1845 18.1408 24.2194 24.3869 24.6756 24.8388
|
|
|
|
k = 0.0000 0.0000 0.7750 ( 402 PWs) bands (ev):
|
|
|
|
8.2745 8.3279 9.9416 10.2289 11.9477 12.0174 12.3910 13.8835
|
|
13.9556 14.4772 17.7946 18.6541 23.8480 24.0160 24.2778 24.4418
|
|
|
|
k = 0.0000 0.0000 0.8000 ( 406 PWs) bands (ev):
|
|
|
|
8.2116 8.2429 9.9186 10.1260 12.0693 12.1392 12.4482 14.0310
|
|
14.1033 14.5419 18.4153 19.1857 23.5046 23.6730 23.9065 24.0711
|
|
|
|
k = 0.0000 0.0000 0.8250 ( 406 PWs) bands (ev):
|
|
|
|
8.1501 8.1669 9.8883 10.0342 12.1858 12.2557 12.5003 14.1746
|
|
14.2469 14.6005 19.0402 19.7270 23.1920 23.3605 23.5650 23.7299
|
|
|
|
k = 0.0000 0.0000 0.8500 ( 398 PWs) bands (ev):
|
|
|
|
8.0927 8.1002 9.8548 9.9538 12.2951 12.3650 12.5461 14.3113
|
|
14.3836 14.6522 19.6609 20.2675 22.9133 23.0813 23.2569 23.4219
|
|
|
|
k = 0.0000 0.0000 0.8750 ( 398 PWs) bands (ev):
|
|
|
|
8.0405 8.0431 9.8209 9.8851 12.3936 12.4633 12.5854 14.4366
|
|
14.5086 14.6965 20.2657 20.7931 22.6718 22.8384 22.9864 23.1510
|
|
|
|
k = 0.0000 0.0000 0.9000 ( 406 PWs) bands (ev):
|
|
|
|
7.9955 7.9956 9.7895 9.8281 12.4786 12.5483 12.6175 14.5465
|
|
14.6184 14.7328 20.8374 21.2851 22.4717 22.6346 22.7581 22.9213
|
|
|
|
k = 0.0000 0.0000 0.9250 ( 406 PWs) bands (ev):
|
|
|
|
7.9587 7.9592 9.7629 9.7838 12.5482 12.6179 12.6430 14.6378
|
|
14.7094 14.7616 21.3504 21.7145 22.3211 22.4727 22.5776 22.7370
|
|
|
|
k = 0.0000 0.0000 0.9500 ( 414 PWs) bands (ev):
|
|
|
|
7.9320 7.9325 9.7426 9.7518 12.5992 12.6613 12.6688 14.7057
|
|
14.7771 14.7823 21.7653 22.0117 22.2614 22.3551 22.4523 22.6021
|
|
|
|
k = 0.0000 0.0000 0.9750 ( 418 PWs) bands (ev):
|
|
|
|
7.9159 7.9161 9.7298 9.7327 12.6308 12.6723 12.7002 14.7479
|
|
14.7947 14.8192 22.0273 22.0572 22.2838 22.3786 22.3940 22.5197
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 418 PWs) bands (ev):
|
|
|
|
7.9104 7.9107 9.7256 9.7263 12.6415 12.6760 12.7109 14.7623
|
|
14.7989 14.8335 22.0461 22.1059 22.2598 22.3897 22.4480 22.4920
|
|
|
|
Writing output data file Fe.save
|
|
|
|
init_run : 2.36s CPU 3.23s WALL ( 1 calls)
|
|
electrons : 15.00s CPU 18.76s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 1.78s CPU 2.50s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 15.00s CPU 18.75s WALL ( 1 calls)
|
|
v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
newd : 0.22s CPU 0.22s WALL ( 1 calls)
|
|
PAW_pot : 1.74s CPU 2.42s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 81 calls)
|
|
cegterg : 14.15s CPU 17.59s WALL ( 125 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.84s CPU 7.45s WALL ( 1982 calls)
|
|
s_psi : 0.92s CPU 1.19s WALL ( 1982 calls)
|
|
g_psi : 0.02s CPU 0.04s WALL ( 1776 calls)
|
|
cdiaghg : 3.86s CPU 4.56s WALL ( 1857 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 5.81s CPU 7.39s WALL ( 1982 calls)
|
|
h_psi:calbec : 0.88s CPU 1.11s WALL ( 1982 calls)
|
|
vloc_psi : 3.98s CPU 5.20s WALL ( 1982 calls)
|
|
add_vuspsi : 0.94s CPU 1.06s WALL ( 1982 calls)
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 1.11s WALL ( 1982 calls)
|
|
fft : 0.01s CPU 0.06s WALL ( 31 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 2.88s CPU 3.83s WALL ( 71224 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 81 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.40s CPU 2.17s WALL ( 71259 calls)
|
|
|
|
PWSCF : 18.78s CPU 23.44s WALL
|
|
|
|
|
|
This run was terminated on: 16: 0:59 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|