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. 13286) starts on 8Feb2017 at 9:41:32
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 242 145 49 3481 1575 336
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Max 245 146 50 3482 1576 339
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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)= 0.0400
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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 > 3.65MB
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Estimated total allocated dynamical RAM > 7.30MB
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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 = 21.6
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total cpu time spent up to now is 12.8 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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7.8948 7.8951 9.7474 9.7484 12.6356 12.6701 12.7050 14.7688
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14.8055 14.8400 22.0416 22.1025 22.2542 22.3921 22.4515 22.4967
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k = 0.9750 0.0000 0.0000 ( 418 PWs) bands (ev):
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7.9001 7.9005 9.7523 9.7541 12.6282 12.6594 12.6979 14.7592
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14.7911 14.8310 21.9930 22.1117 22.2293 22.3591 22.4745 22.4901
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k = 0.9500 0.0000 0.0000 ( 414 PWs) bands (ev):
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7.9161 7.9171 9.7651 9.7732 12.6046 12.6279 12.6790 14.7272
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14.7489 14.8084 21.7537 22.0386 22.2587 22.2882 22.5517 22.5546
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k = 0.9250 0.0000 0.0000 ( 406 PWs) bands (ev):
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7.9427 7.9438 9.7853 9.8052 12.5615 12.5770 12.6529 14.6676
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14.6811 14.7795 21.3426 21.7245 22.3656 22.3710 22.6836 22.6844
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k = 0.9000 0.0000 0.0000 ( 406 PWs) bands (ev):
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7.9796 7.9802 9.8117 9.8495 12.4973 12.5074 12.6220 14.5812
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14.5899 14.7460 20.8302 21.2938 22.5250 22.5268 22.8656 22.8660
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k = 0.8750 0.0000 0.0000 ( 398 PWs) bands (ev):
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8.0252 8.0271 9.8430 9.9066 12.4155 12.4223 12.5867 14.4738
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14.4800 14.7073 20.2584 20.8023 22.7288 22.7296 23.0935 23.0937
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k = 0.8500 0.0000 0.0000 ( 398 PWs) bands (ev):
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8.0775 8.0841 9.8766 9.9754 12.3190 12.3239 12.5455 14.3500
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14.3548 14.6615 19.6534 20.2775 22.9726 22.9730 23.3629 23.3630
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k = 0.8250 0.0000 0.0000 ( 406 PWs) bands (ev):
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8.1350 8.1507 9.9097 10.0559 12.2108 12.2146 12.4986 14.2141
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14.2180 14.6089 19.0323 19.7380 23.2530 23.2531 23.6697 23.6698
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k = 0.8000 0.0000 0.0000 ( 406 PWs) bands (ev):
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8.1966 8.2267 9.9396 10.1479 12.0951 12.0981 12.4458 14.0711
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14.0744 14.5498 18.4071 19.1978 23.5667 23.5668 24.0099 24.0100
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k = 0.7750 0.0000 0.0000 ( 402 PWs) bands (ev):
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8.2597 8.3115 9.9620 10.2508 11.9739 11.9764 12.3881 13.9238
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13.9268 14.4847 17.7860 18.6674 23.9110 23.9110 24.3799 24.3800
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k = 0.7500 0.0000 0.0000 ( 402 PWs) bands (ev):
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8.3212 8.4048 9.9723 10.3643 11.8497 11.8517 12.3245 13.7751
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13.7779 14.4132 17.1755 18.1555 24.2831 24.2831 24.7764 24.7765
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k = 0.7250 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.3781 8.5055 9.9656 10.4871 11.7242 11.7259 12.2559 13.6271
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13.6297 14.3359 16.5810 17.6695 24.6805 24.6805 25.1966 25.1967
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k = 0.7000 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.4268 8.6141 9.9365 10.6197 11.6001 11.6015 12.1830 13.4826
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13.4851 14.2537 16.0073 17.2162 25.1011 25.1011 25.6380 25.6381
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k = 0.6750 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4628 8.7294 9.8797 10.7608 11.4786 11.4796 12.1061 13.3428
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13.3454 14.1670 15.4587 16.8007 25.5428 25.5428 26.0984 26.0985
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k = 0.6500 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4824 8.8507 9.7910 10.9093 11.3614 11.3616 12.0258 13.2092
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13.2118 14.0763 14.9403 16.4283 26.0037 26.0038 26.5757 26.5758
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k = 0.6250 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4803 8.9774 9.6669 11.0627 11.2487 11.2511 11.9427 13.0826
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13.0854 13.9823 14.4566 16.1016 26.4823 26.4824 27.0683 27.0684
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k = 0.6000 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.4515 9.1087 9.5058 11.1312 11.1415 11.2371 11.8578 12.9638
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12.9671 13.8855 14.0124 15.8216 26.9770 26.9770 27.5745 27.5746
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k = 0.5750 0.0000 0.0000 ( 414 PWs) bands (ev):
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8.3911 9.2437 9.3085 11.0367 11.0409 11.3959 11.7731 12.8532
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12.8574 13.6119 13.7866 15.5867 27.4863 27.4863 28.0928 28.0930
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k = 0.5500 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.2959 9.0779 9.3816 10.9444 10.9475 11.5504 11.7007 12.7511
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12.7569 13.2593 13.6862 15.3939 28.0089 28.0089 28.6218 28.6221
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k = 0.5250 0.0000 0.0000 ( 410 PWs) bands (ev):
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8.1631 8.8185 9.5215 10.8587 10.8614 11.5666 11.7696 12.6561
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12.6655 12.9569 13.5850 15.2371 28.5434 28.5435 29.1599 29.1605
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k = 0.5000 0.0000 0.0000 ( 410 PWs) bands (ev):
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7.9937 8.5363 9.6626 10.7805 10.7829 11.4860 11.9374 12.5633
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12.5836 12.7095 13.4835 15.1108 29.0888 29.0889 29.6757 29.7067
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k = 0.4750 0.0000 0.0000 ( 410 PWs) bands (ev):
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7.7907 8.2376 9.8039 10.7099 10.7122 11.3983 12.1134 12.4418
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12.5112 12.5449 13.3825 15.0086 29.6434 29.6437 29.9203 30.2587
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k = 0.4500 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.5597 7.9284 9.9444 10.6474 10.6498 11.3100 12.2889 12.2891
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12.4503 12.4613 13.2827 14.9251 30.1742 30.2066 30.2102 30.6922
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k = 0.4250 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.3071 7.6144 10.0831 10.5919 10.5946 11.2225 12.1541 12.3841
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12.4010 12.4775 13.1843 14.8549 30.4548 30.7757 30.7768 30.9263
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k = 0.4000 0.0000 0.0000 ( 402 PWs) bands (ev):
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7.0404 7.3005 10.2187 10.5436 10.5471 11.1367 12.0433 12.3426
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12.3522 12.6474 13.0883 14.7941 30.7531 31.1770 31.3512 31.3519
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k = 0.3750 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.7664 6.9911 10.3490 10.5022 10.5086 11.0532 11.9530 12.3048
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12.3124 12.8181 12.9950 14.7404 31.0727 31.4506 31.9287 31.9291
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k = 0.3500 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.4912 6.6896 10.4456 10.4672 10.5059 10.9726 11.8778 12.2739
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12.2803 12.9051 12.9844 14.6903 31.4140 31.7455 32.5067 32.5071
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k = 0.3250 0.0000 0.0000 ( 398 PWs) bands (ev):
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6.2200 6.3991 10.4347 10.4386 10.6121 10.8957 11.8134 12.2498
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12.2554 12.8193 13.1450 14.6420 31.7776 32.0625 33.0821 33.0825
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k = 0.3000 0.0000 0.0000 ( 398 PWs) bands (ev):
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5.9571 6.1223 10.4135 10.4150 10.7276 10.8223 11.7590 12.2315
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12.2365 12.7377 13.2984 14.5967 32.1635 32.4020 33.6506 33.6511
|
|
|
|
k = 0.2750 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.7061 5.8614 10.3959 10.3964 10.7533 10.8379 11.7114 12.2185
|
|
12.2230 12.6610 13.4435 14.5531 32.5718 32.7640 34.2068 34.2072
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.4699 5.6181 10.3820 10.3823 10.6890 10.9411 11.6692 12.2101
|
|
12.2141 12.5896 13.5795 14.5111 33.0018 33.1482 34.7431 34.7435
|
|
|
|
k = 0.2250 0.0000 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
5.2506 5.3939 10.3712 10.3722 10.6299 11.0364 11.6315 12.2056
|
|
12.2090 12.5240 13.7052 14.4709 33.4529 33.5535 35.2494 35.2498
|
|
|
|
k = 0.2000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
5.0504 5.1903 10.3634 10.3652 10.5764 11.1232 11.5980 12.2042
|
|
12.2069 12.4645 13.8200 14.4333 33.9231 33.9780 35.7132 35.7135
|
|
|
|
k = 0.1750 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.8706 5.0083 10.3574 10.3604 10.5288 11.2008 11.5680 12.2047
|
|
12.2066 12.4115 13.9228 14.3981 34.4098 34.4188 36.1194 36.1197
|
|
|
|
k = 0.1500 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.7126 4.8488 10.3532 10.3577 10.4877 11.2690 11.5417 12.2071
|
|
12.2079 12.3656 14.0133 14.3663 34.8706 34.9084 36.4292 36.4294
|
|
|
|
k = 0.1250 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.5774 4.7126 10.3496 10.3565 10.4535 11.3273 11.5191 12.2095
|
|
12.2104 12.3271 14.0909 14.3384 35.3256 35.4116 36.6070 36.6070
|
|
|
|
k = 0.1000 0.0000 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.4657 4.6003 10.3458 10.3562 10.4269 11.3753 11.5004 12.2104
|
|
12.2141 12.2967 14.1550 14.3148 35.7707 35.9069 36.7240 36.7241
|
|
|
|
k = 0.0750 0.0000 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
4.3782 4.5125 10.3418 10.3571 10.4088 11.4132 11.4857 12.2102
|
|
12.2181 12.2757 14.2056 14.2960 36.1851 36.3734 36.7973 36.7974
|
|
|
|
k = 0.0500 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.3154 4.4495 10.3371 10.3581 10.3977 11.4399 11.4756 12.2078
|
|
12.2214 12.2630 14.2417 14.2826 36.5362 36.7759 36.8395 36.8397
|
|
|
|
k = 0.0250 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.2776 4.4116 10.3330 10.3584 10.3919 11.4554 11.4698 12.2044
|
|
12.2232 12.2570 14.2634 14.2743 36.7791 36.8608 36.8609 37.0605
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
4.2650 4.3990 10.3314 10.3585 10.3902 11.4597 11.4688 12.2030
|
|
12.2238 12.2553 14.2703 14.2718 36.8672 36.8672 36.8673 37.1654
|
|
|
|
k = 0.0000 0.0000 0.0250 ( 381 PWs) bands (ev):
|
|
|
|
4.2776 4.4116 10.3312 10.3619 10.3901 11.4619 11.4634 12.2024
|
|
12.2276 12.2547 14.2646 14.2731 36.7793 36.8606 36.8610 37.0606
|
|
|
|
k = 0.0000 0.0000 0.0500 ( 381 PWs) bands (ev):
|
|
|
|
4.3154 4.4495 10.3309 10.3721 10.3898 11.4471 11.4683 12.2007
|
|
12.2389 12.2529 14.2429 14.2815 36.5364 36.7760 36.8389 36.8402
|
|
|
|
k = 0.0000 0.0000 0.0750 ( 389 PWs) bands (ev):
|
|
|
|
4.3782 4.5125 10.3299 10.3887 10.3888 11.4200 11.4786 12.1975
|
|
12.2495 12.2574 14.2068 14.2949 36.1852 36.3736 36.7955 36.7990
|
|
|
|
k = 0.0000 0.0000 0.1000 ( 401 PWs) bands (ev):
|
|
|
|
4.4657 4.6003 10.3290 10.3880 10.4115 11.3820 11.4933 12.1936
|
|
12.2454 12.2829 14.1562 14.3137 35.7709 35.9071 36.7204 36.7277
|
|
|
|
k = 0.0000 0.0000 0.1250 ( 401 PWs) bands (ev):
|
|
|
|
4.5774 4.7126 10.3293 10.3883 10.4413 11.3339 11.5120 12.1902
|
|
12.2417 12.3162 14.0922 14.3373 35.3258 35.4118 36.6006 36.6141
|
|
|
|
k = 0.0000 0.0000 0.1500 ( 401 PWs) bands (ev):
|
|
|
|
4.7126 4.8488 10.3305 10.3896 10.4773 11.2759 11.5345 12.1871
|
|
12.2383 12.3566 14.0147 14.3653 34.8708 34.9086 36.4230 36.4456
|
|
|
|
k = 0.0000 0.0000 0.1750 ( 401 PWs) bands (ev):
|
|
|
|
4.8706 5.0083 10.3331 10.3923 10.5192 11.2081 11.5606 12.1850
|
|
12.2358 12.4037 13.9243 14.3970 34.4100 34.4189 36.1017 36.1478
|
|
|
|
k = 0.0000 0.0000 0.2000 ( 397 PWs) bands (ev):
|
|
|
|
5.0504 5.1903 10.3379 10.3973 10.5666 11.1314 11.5905 12.1848
|
|
12.2353 12.4574 13.8216 14.4322 33.9233 33.9782 35.6869 35.7487
|
|
|
|
k = 0.0000 0.0000 0.2250 ( 398 PWs) bands (ev):
|
|
|
|
5.2507 5.3939 10.3450 10.4045 10.6187 11.0465 11.6237 12.1866
|
|
12.2367 12.5173 13.7071 14.4699 33.4531 33.5536 35.2159 35.2928
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 398 PWs) bands (ev):
|
|
|
|
5.4699 5.6180 10.3551 10.4149 10.6733 10.9559 11.6611 12.1916
|
|
12.2413 12.5830 13.5818 14.5100 33.0021 33.1484 34.7034 34.7937
|
|
|
|
k = 0.0000 0.0000 0.2750 ( 398 PWs) bands (ev):
|
|
|
|
5.7061 5.8614 10.3690 10.4290 10.7198 10.8703 11.7030 12.2005
|
|
12.2497 12.6541 13.4465 14.5521 32.5720 32.7642 34.1619 34.2639
|
|
|
|
k = 0.0000 0.0000 0.3000 ( 398 PWs) bands (ev):
|
|
|
|
5.9571 6.1223 10.3872 10.4475 10.6961 10.8522 11.7502 12.2142
|
|
12.2628 12.7296 13.3027 14.5957 32.1638 32.4022 33.6013 33.7133
|
|
|
|
k = 0.0000 0.0000 0.3250 ( 398 PWs) bands (ev):
|
|
|
|
6.2200 6.3991 10.4103 10.4709 10.5960 10.9082 11.8042 12.2333
|
|
12.2813 12.8078 13.1529 14.6410 31.7778 32.0627 33.0290 33.1494
|
|
|
|
k = 0.0000 0.0000 0.3500 ( 398 PWs) bands (ev):
|
|
|
|
6.4912 6.6895 10.4387 10.4771 10.4996 10.9804 11.8679 12.2587
|
|
12.3058 12.8743 13.0114 14.6893 31.4143 31.7457 32.4505 32.5781
|
|
|
|
k = 0.0000 0.0000 0.3750 ( 398 PWs) bands (ev):
|
|
|
|
6.7664 6.9910 10.3505 10.4733 10.5347 11.0591 11.9422 12.2914
|
|
12.3372 12.7997 13.0092 14.7394 31.0730 31.4508 31.8698 32.0036
|
|
|
|
k = 0.0000 0.0000 0.4000 ( 402 PWs) bands (ev):
|
|
|
|
7.0404 7.3005 10.2185 10.5144 10.5761 11.1417 12.0310 12.3324
|
|
12.3761 12.6371 13.0935 14.7931 30.7535 31.1770 31.2901 31.4296
|
|
|
|
k = 0.0000 0.0000 0.4250 ( 402 PWs) bands (ev):
|
|
|
|
7.3071 7.6143 10.0827 10.5624 10.6246 11.2272 12.1392 12.3837
|
|
12.4229 12.4642 13.1872 14.8539 30.4553 30.7136 30.8517 30.9307
|
|
|
|
k = 0.0000 0.0000 0.4500 ( 402 PWs) bands (ev):
|
|
|
|
7.5596 7.9283 9.9440 10.6177 10.6803 11.3149 12.2680 12.2875
|
|
12.4497 12.4783 13.2844 14.9242 30.1424 30.1777 30.2879 30.6950
|
|
|
|
k = 0.0000 0.0000 0.4750 ( 410 PWs) bands (ev):
|
|
|
|
7.7907 8.2375 9.8036 10.6799 10.7430 11.4040 12.1089 12.4063
|
|
12.5419 12.5478 13.3837 15.0077 29.5781 29.7273 29.9199 30.1783
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
7.9937 8.5362 9.6624 10.7504 10.8137 11.4942 11.9301 12.5216
|
|
12.6152 12.7185 13.4843 15.1099 29.0221 29.1743 29.6237 29.6788
|
|
|
|
k = 0.0000 0.0000 0.5250 ( 410 PWs) bands (ev):
|
|
|
|
8.1631 8.8183 9.5214 10.8285 10.8920 11.5847 11.7524 12.6181
|
|
12.6977 12.9619 13.5855 15.2363 28.4757 28.6305 29.0758 29.2247
|
|
|
|
k = 0.0000 0.0000 0.5500 ( 410 PWs) bands (ev):
|
|
|
|
8.2958 9.0776 9.3815 10.9143 10.9776 11.5772 11.6750 12.7151
|
|
12.7896 13.2621 13.6866 15.3931 27.9403 28.0974 28.5359 28.6879
|
|
|
|
k = 0.0000 0.0000 0.5750 ( 414 PWs) bands (ev):
|
|
|
|
8.3911 9.2437 9.3082 11.0074 11.0693 11.4064 11.7646 12.8183
|
|
12.8905 13.6135 13.7869 15.5860 27.4171 27.5761 28.0054 28.1597
|
|
|
|
k = 0.0000 0.0000 0.6000 ( 414 PWs) bands (ev):
|
|
|
|
8.4514 9.1087 9.5055 11.1078 11.1555 11.2526 11.8527 12.9293
|
|
13.0006 13.8856 14.0133 15.8209 26.9074 27.0681 27.4857 27.6419
|
|
|
|
k = 0.0000 0.0000 0.6250 ( 414 PWs) bands (ev):
|
|
|
|
8.4802 8.9775 9.6665 11.0637 11.2147 11.2887 11.9389 13.0483
|
|
13.1192 13.9823 14.4572 16.1010 26.4124 26.5747 26.9782 27.1360
|
|
|
|
k = 0.0000 0.0000 0.6500 ( 414 PWs) bands (ev):
|
|
|
|
8.4823 8.8508 9.7905 10.9107 11.3275 11.3982 12.0226 13.1749
|
|
13.2459 14.0762 14.9407 16.4277 25.9336 26.0972 26.4845 26.6437
|
|
|
|
k = 0.0000 0.0000 0.6750 ( 414 PWs) bands (ev):
|
|
|
|
8.4627 8.7295 9.8790 10.7621 11.4454 11.5152 12.1032 13.3085
|
|
13.3797 14.1668 15.4590 16.8001 25.4726 25.6374 26.0060 26.1664
|
|
|
|
k = 0.0000 0.0000 0.7000 ( 410 PWs) bands (ev):
|
|
|
|
8.4267 8.6142 9.9358 10.6210 11.5671 11.6368 12.1803 13.4483
|
|
13.5197 14.2534 16.0075 17.2157 25.0310 25.1968 25.5445 25.7060
|
|
|
|
k = 0.0000 0.0000 0.7250 ( 410 PWs) bands (ev):
|
|
|
|
8.3779 8.5057 9.9648 10.4883 11.6915 11.7611 12.2533 13.5927
|
|
13.6645 14.3354 16.5811 17.6691 24.6107 24.7774 25.1020 25.2644
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 402 PWs) bands (ev):
|
|
|
|
8.3210 8.4050 9.9715 10.3653 11.8172 11.8869 12.3217 13.7408
|
|
13.8128 14.4125 17.1756 18.1551 24.2136 24.3811 24.6806 24.8438
|
|
|
|
k = 0.0000 0.0000 0.7750 ( 402 PWs) bands (ev):
|
|
|
|
8.2595 8.3117 9.9612 10.2518 11.9418 12.0115 12.3851 13.8897
|
|
13.9618 14.4838 17.7861 18.6670 23.8422 24.0102 24.2828 24.4467
|
|
|
|
k = 0.0000 0.0000 0.8000 ( 406 PWs) bands (ev):
|
|
|
|
8.1964 8.2269 9.9388 10.1488 12.0634 12.1333 12.4423 14.0373
|
|
14.1095 14.5484 18.4072 19.1974 23.4989 23.6673 23.9114 24.0760
|
|
|
|
k = 0.0000 0.0000 0.8250 ( 406 PWs) bands (ev):
|
|
|
|
8.1348 8.1509 9.9089 10.0568 12.1799 12.2498 12.4944 14.1808
|
|
14.2532 14.6070 19.0325 19.7376 23.1863 23.3548 23.5699 23.7348
|
|
|
|
k = 0.0000 0.0000 0.8500 ( 398 PWs) bands (ev):
|
|
|
|
8.0773 8.0843 9.8758 9.9763 12.2892 12.3591 12.5402 14.3176
|
|
14.3899 14.6588 19.6536 20.2770 22.9076 23.0756 23.2617 23.4267
|
|
|
|
k = 0.0000 0.0000 0.8750 ( 398 PWs) bands (ev):
|
|
|
|
8.0250 8.0273 9.8422 9.9074 12.3876 12.4574 12.5795 14.4429
|
|
14.5150 14.7031 20.2587 20.8016 22.6661 22.8327 22.9912 23.1558
|
|
|
|
k = 0.0000 0.0000 0.9000 ( 406 PWs) bands (ev):
|
|
|
|
7.9798 7.9799 9.8109 9.8504 12.4727 12.5424 12.6116 14.5529
|
|
14.6248 14.7393 20.8308 21.2925 22.4661 22.6290 22.7629 22.9260
|
|
|
|
k = 0.0000 0.0000 0.9250 ( 406 PWs) bands (ev):
|
|
|
|
7.9430 7.9436 9.7845 9.8060 12.5423 12.6119 12.6371 14.6442
|
|
14.7158 14.7682 21.3441 21.7206 22.3158 22.4671 22.5823 22.7417
|
|
|
|
k = 0.0000 0.0000 0.9500 ( 414 PWs) bands (ev):
|
|
|
|
7.9163 7.9169 9.7644 9.7740 12.5933 12.6554 12.6628 14.7121
|
|
14.7835 14.7888 21.7595 22.0137 22.2592 22.3495 22.4568 22.6068
|
|
|
|
k = 0.0000 0.0000 0.9750 ( 418 PWs) bands (ev):
|
|
|
|
7.9003 7.9004 9.7516 9.7548 12.6248 12.6664 12.6943 14.7544
|
|
14.8013 14.8256 22.0226 22.0533 22.2781 22.3817 22.3976 22.5244
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 418 PWs) bands (ev):
|
|
|
|
7.8948 7.8951 9.7474 9.7484 12.6356 12.6701 12.7050 14.7688
|
|
14.8055 14.8400 22.0416 22.1025 22.2542 22.3921 22.4515 22.4967
|
|
|
|
Writing output data file Fe.save
|
|
|
|
init_run : 1.97s CPU 1.99s WALL ( 1 calls)
|
|
electrons : 9.73s CPU 9.88s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 1.17s CPU 1.18s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.73s CPU 9.88s WALL ( 1 calls)
|
|
v_of_rho : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
newd : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
PAW_pot : 1.14s CPU 1.14s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.01s WALL ( 81 calls)
|
|
cegterg : 9.01s CPU 9.19s WALL ( 121 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.81s CPU 3.94s WALL ( 1951 calls)
|
|
s_psi : 0.72s CPU 0.63s WALL ( 1951 calls)
|
|
g_psi : 0.02s CPU 0.03s WALL ( 1749 calls)
|
|
cdiaghg : 1.66s CPU 1.71s WALL ( 1830 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.80s CPU 3.92s WALL ( 1951 calls)
|
|
h_psi:calbec : 0.60s CPU 0.63s WALL ( 1951 calls)
|
|
vloc_psi : 2.68s CPU 2.69s WALL ( 1951 calls)
|
|
add_vuspsi : 0.50s CPU 0.59s WALL ( 1951 calls)
|
|
|
|
General routines
|
|
calbec : 0.60s CPU 0.63s WALL ( 1951 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 31 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 2.02s CPU 1.96s WALL ( 70244 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
davcio : 0.01s CPU 0.00s WALL ( 81 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.78s CPU 0.80s WALL ( 70279 calls)
|
|
|
|
PWSCF : 12.76s CPU 12.95s WALL
|
|
|
|
|
|
This run was terminated on: 9:41:45 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|