mirror of https://gitlab.com/QEF/q-e.git
693 lines
30 KiB
Plaintext
693 lines
30 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:41: 3
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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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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 313
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Max 245 146 50 3482 1576 314
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Sum 487 291 99 6963 3151 627
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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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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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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= 56 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
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k( 2) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0156250
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k( 3) = ( 0.0000000 -0.2500000 0.3750000), wk = 0.0156250
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k( 4) = ( 0.0000000 -0.3750000 0.5000000), wk = 0.0156250
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k( 5) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
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k( 6) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0156250
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k( 7) = ( -0.1250000 -0.2500000 0.5000000), wk = 0.0312500
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k( 8) = ( -0.1250000 0.6250000 -0.3750000), wk = 0.0312500
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k( 9) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0156250
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k( 10) = ( -0.2500000 0.7500000 -0.3750000), wk = 0.0156250
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k( 11) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0156250
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k( 12) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0312500
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k( 13) = ( 0.5000000 -0.5000000 0.1250000), wk = 0.0078125
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k( 14) = ( 0.5000000 -0.6250000 0.2500000), wk = 0.0312500
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k( 15) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250
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k( 16) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
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k( 17) = ( 0.0000000 -0.1250000 0.5000000), wk = 0.0156250
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k( 18) = ( 0.0000000 -0.2500000 0.6250000), wk = 0.0156250
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k( 19) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0156250
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k( 20) = ( -0.1250000 0.7500000 -0.2500000), wk = 0.0312500
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k( 21) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0156250
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k( 22) = ( 0.5000000 -0.5000000 0.3750000), wk = 0.0078125
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k( 23) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0039062
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k( 24) = ( 0.0000000 -0.1250000 0.7500000), wk = 0.0156250
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k( 25) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250
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k( 26) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0039062
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k( 27) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125
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k( 28) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0156250
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k( 29) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0156250
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k( 30) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0156250
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k( 31) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0156250
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k( 32) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0156250
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k( 33) = ( 0.5000000 0.0000000 -0.3750000), wk = 0.0156250
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k( 34) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
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k( 35) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0312500
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k( 36) = ( 0.5000000 -0.1250000 -0.2500000), wk = 0.0312500
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k( 37) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0156250
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k( 38) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0312500
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k( 39) = ( 0.7500000 -0.3750000 -0.2500000), wk = 0.0312500
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k( 40) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0312500
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k( 41) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0156250
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k( 42) = ( -0.5000000 0.1250000 0.5000000), wk = 0.0156250
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k( 43) = ( -0.6250000 0.2500000 0.5000000), wk = 0.0312500
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k( 44) = ( 0.2500000 0.5000000 -0.6250000), wk = 0.0312500
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k( 45) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125
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k( 46) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0156250
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k( 47) = ( 0.5000000 0.0000000 -0.1250000), wk = 0.0156250
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k( 48) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0156250
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k( 49) = ( 0.6250000 0.0000000 -0.2500000), wk = 0.0156250
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k( 50) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500
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k( 51) = ( 0.7500000 -0.2500000 -0.1250000), wk = 0.0156250
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k( 52) = ( -0.5000000 0.3750000 0.5000000), wk = 0.0156250
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k( 53) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0078125
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k( 54) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0156250
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k( 55) = ( 0.7500000 0.0000000 -0.1250000), wk = 0.0156250
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k( 56) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0078125
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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 > 13.13MB
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Estimated total allocated dynamical RAM > 26.25MB
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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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Initial potential from superposition of free atoms
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starting charge 7.99946, renormalised to 8.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.589433
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magnetization : 0.000000 0.000000 3.294716
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magnetization/charge: 0.000000 0.000000 0.500000
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polar coord.: r, theta, phi [deg] : 3.294716 0.000000 360.000000
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==============================================================================
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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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total cpu time spent up to now is 3.0 secs
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per-process dynamical memory: 25.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.9
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 9.99E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 6.7 secs
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total energy = -141.78122460 Ry
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Harris-Foulkes estimate = -141.79657575 Ry
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estimated scf accuracy < 0.08073376 Ry
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total magnetization = -0.00 0.00 2.67 Bohr mag/cell
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absolute magnetization = 2.67 Bohr mag/cell
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iteration # 2 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-03, avg # of iterations = 2.2
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total cpu time spent up to now is 9.3 secs
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total energy = -141.79162134 Ry
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Harris-Foulkes estimate = -141.85960723 Ry
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estimated scf accuracy < 0.16695941 Ry
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total magnetization = -0.00 -0.00 2.58 Bohr mag/cell
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absolute magnetization = 2.60 Bohr mag/cell
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iteration # 3 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 11.7 secs
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total energy = -141.82952379 Ry
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Harris-Foulkes estimate = -141.82578966 Ry
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estimated scf accuracy < 0.00364973 Ry
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total magnetization = -0.00 -0.00 2.42 Bohr mag/cell
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absolute magnetization = 2.46 Bohr mag/cell
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iteration # 4 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.56E-05, avg # of iterations = 2.8
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total cpu time spent up to now is 14.3 secs
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total energy = -141.83279797 Ry
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Harris-Foulkes estimate = -141.83286849 Ry
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estimated scf accuracy < 0.00028235 Ry
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total magnetization = 0.00 -0.00 2.24 Bohr mag/cell
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absolute magnetization = 2.38 Bohr mag/cell
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iteration # 5 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.53E-06, avg # of iterations = 2.8
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total cpu time spent up to now is 16.9 secs
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total energy = -141.83293531 Ry
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Harris-Foulkes estimate = -141.83306910 Ry
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estimated scf accuracy < 0.00032896 Ry
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total magnetization = -0.00 -0.00 2.19 Bohr mag/cell
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absolute magnetization = 2.33 Bohr mag/cell
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iteration # 6 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.53E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 19.3 secs
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total energy = -141.83303281 Ry
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Harris-Foulkes estimate = -141.83303133 Ry
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estimated scf accuracy < 0.00002164 Ry
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total magnetization = 0.00 -0.00 2.18 Bohr mag/cell
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absolute magnetization = 2.31 Bohr mag/cell
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iteration # 7 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.71E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 21.7 secs
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total energy = -141.83304096 Ry
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Harris-Foulkes estimate = -141.83304176 Ry
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estimated scf accuracy < 0.00000052 Ry
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total magnetization = -0.00 0.00 2.18 Bohr mag/cell
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absolute magnetization = 2.31 Bohr mag/cell
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iteration # 8 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.56E-09, avg # of iterations = 2.2
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total cpu time spent up to now is 24.2 secs
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total energy = -141.83304167 Ry
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Harris-Foulkes estimate = -141.83304209 Ry
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estimated scf accuracy < 0.00000095 Ry
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total magnetization = 0.00 -0.00 2.17 Bohr mag/cell
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absolute magnetization = 2.30 Bohr mag/cell
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iteration # 9 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.56E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 26.6 secs
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total energy = -141.83304201 Ry
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Harris-Foulkes estimate = -141.83304201 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 0.00 0.00 2.17 Bohr mag/cell
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absolute magnetization = 2.30 Bohr mag/cell
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iteration # 10 ecut= 45.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.61E-10, avg # of iterations = 2.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.458701
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magnetization : 0.000000 -0.000000 2.229260
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magnetization/charge: 0.000000 -0.000000 0.345156
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polar coord.: r, theta, phi [deg] : 2.229260 0.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 29.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.1250 ( 401 PWs) bands (ev):
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4.5774 4.7126 10.3292 10.3883 10.4412 11.3339 11.5119 12.1901
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12.2416 12.3162 14.0921 14.3373 35.3258 35.4118 36.6086 36.7150
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k = 0.0000-0.1250 0.2500 ( 402 PWs) bands (ev):
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5.7424 5.9009 10.1005 10.2705 11.0231 11.1330 11.6027 11.9067
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12.1027 12.9657 13.7378 14.4400 30.9025 31.3264 34.2710 34.4067
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k = 0.0000-0.2500 0.3750 ( 407 PWs) bands (ev):
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7.3857 7.8290 9.7184 10.2658 11.3330 11.4521 11.7652 11.8627
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12.0218 13.7691 14.0546 14.5532 25.1850 25.9641 31.9070 32.0505
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k = 0.0000-0.3750 0.5000 ( 406 PWs) bands (ev):
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7.8944 9.0683 9.4592 10.9919 11.1333 11.4958 12.4003 12.8001
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13.1079 13.9740 14.8934 14.9489 20.5057 21.6886 30.5637 30.6730
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k =-0.1250 0.1250 0.1250 ( 393 PWs) bands (ev):
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5.1790 5.3202 10.1518 10.1673 10.9336 11.3913 11.4153 11.9774
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11.9954 12.8449 14.1650 14.1795 33.4316 33.4587 33.6313 33.6561
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k =-0.1250-0.1250 0.3750 ( 399 PWs) bands (ev):
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7.1767 7.4630 9.8550 10.0837 11.0228 11.6818 11.7062 11.8140
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12.0226 13.4421 13.8010 14.6591 28.1408 28.7455 29.0647 29.6151
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k =-0.1250-0.2500 0.5000 ( 405 PWs) bands (ev):
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8.2729 9.1862 9.5652 10.0982 11.2592 11.3364 11.6479 12.0721
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13.6659 13.7060 14.4986 15.5566 23.0386 23.9292 26.8829 27.4786
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k =-0.1250 0.6250-0.3750 ( 404 PWs) bands (ev):
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8.3323 9.5830 9.6992 10.2313 11.2434 11.4210 11.7514 12.4378
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13.8285 14.7058 15.6470 16.9076 19.7161 20.9622 26.2004 26.7849
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k =-0.2500 0.2500 0.1250 ( 400 PWs) bands (ev):
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6.7491 6.9703 9.7656 9.9457 11.3381 11.5063 11.5432 11.6694
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11.9239 13.8643 14.0094 14.3266 28.0541 28.6410 31.1267 31.4326
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k =-0.2500 0.7500-0.3750 ( 406 PWs) bands (ev):
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9.0160 9.2413 9.7781 10.3776 10.9028 11.3651 11.6248 12.0598
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13.9455 14.4132 16.8495 18.1425 21.1659 22.1376 22.4287 23.2225
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k =-0.3750 0.3750 0.1250 ( 406 PWs) bands (ev):
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7.9400 8.7798 9.4289 10.6461 11.0866 11.5086 11.6235 11.7746
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13.2703 14.0887 14.4632 15.1129 22.6672 23.5938 29.4601 29.7472
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k =-0.3750 0.2500 0.2500 ( 402 PWs) bands (ev):
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8.2374 8.7406 9.4708 9.6706 11.1264 11.2111 11.4531 11.6548
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13.4663 14.0844 14.4472 15.3041 25.6027 26.2726 26.3644 26.9745
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k = 0.5000-0.5000 0.1250 ( 406 PWs) bands (ev):
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8.0214 9.2848 9.3006 10.9315 11.5605 11.6412 11.6628 12.5048
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14.1550 14.5135 14.6028 15.9529 19.6150 20.9216 28.8514 29.1143
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k = 0.5000-0.6250 0.2500 ( 410 PWs) bands (ev):
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8.6356 9.3219 9.8747 10.2527 10.8880 11.4423 11.5855 11.7561
|
|
14.2138 14.5135 15.8326 17.1928 21.0233 22.0198 24.8193 25.4552
|
|
|
|
k = 0.3750-0.6250 0.3750 ( 408 PWs) bands (ev):
|
|
|
|
8.9778 9.6199 9.6535 10.4267 11.0068 11.0213 11.6950 11.7339
|
|
14.3741 14.4090 19.2577 19.2802 20.2658 20.2705 21.6225 22.4959
|
|
|
|
k = 0.0000 0.0000 0.3750 ( 398 PWs) bands (ev):
|
|
|
|
6.7664 6.9910 10.3504 10.4733 10.5346 11.0590 11.9421 12.2914
|
|
12.3372 12.7997 13.0092 14.7394 31.0730 31.4508 31.8699 32.0036
|
|
|
|
k = 0.0000-0.1250 0.5000 ( 408 PWs) bands (ev):
|
|
|
|
8.0796 8.6921 9.6264 10.3691 10.9875 11.6633 11.9026 12.1438
|
|
12.7761 13.0168 13.9267 15.1291 26.0216 26.7592 29.3689 29.9623
|
|
|
|
k = 0.0000-0.2500 0.6250 ( 416 PWs) bands (ev):
|
|
|
|
8.4127 9.5444 9.8070 10.1789 11.1690 11.2638 11.9193 12.7226
|
|
13.3550 14.8536 15.2103 16.6175 21.0151 22.0590 27.7841 28.3337
|
|
|
|
k =-0.1250-0.1250 0.6250 ( 414 PWs) bands (ev):
|
|
|
|
8.6977 9.0258 9.9268 10.4365 10.9676 11.3818 12.2084 12.3112
|
|
13.3809 14.4323 15.0914 16.6292 23.9213 24.5040 24.7573 25.1701
|
|
|
|
k =-0.1250 0.7500-0.2500 ( 410 PWs) bands (ev):
|
|
|
|
8.6726 9.0238 10.2500 10.3959 10.7500 11.6737 11.9605 12.5293
|
|
13.7374 14.6600 18.0408 19.0871 20.1806 21.2157 23.5406 24.2370
|
|
|
|
k = 0.6250-0.6250 0.3750 ( 408 PWs) bands (ev):
|
|
|
|
9.3021 9.3046 9.4160 10.2415 10.8138 10.8158 11.6218 11.6518
|
|
14.4317 14.4580 15.8206 17.2648 23.9698 24.0178 24.6686 24.7151
|
|
|
|
k = 0.5000-0.5000 0.3750 ( 408 PWs) bands (ev):
|
|
|
|
9.1768 9.2711 9.8885 10.5088 10.7244 11.1085 11.6533 11.6929
|
|
14.4720 14.5549 18.5843 19.5691 20.3398 21.3278 23.4447 24.1328
|
|
|
|
k = 0.0000 0.0000 0.6250 ( 414 PWs) bands (ev):
|
|
|
|
8.4802 8.9774 9.6664 11.0637 11.2147 11.2887 11.9389 13.0482
|
|
13.1192 13.9822 14.4572 16.1010 26.4124 26.5747 26.9782 27.1360
|
|
|
|
k = 0.0000-0.1250 0.7500 ( 410 PWs) bands (ev):
|
|
|
|
8.4090 8.5350 10.1131 10.4179 11.3809 11.6535 12.6125 13.2576
|
|
13.5638 14.7341 17.5178 18.5211 22.1856 22.9199 24.7193 25.1961
|
|
|
|
k =-0.1250 0.8750-0.1250 ( 415 PWs) bands (ev):
|
|
|
|
8.2747 8.2776 10.1149 10.1168 11.4847 12.4478 12.4713 13.3406
|
|
14.5251 14.5464 20.8252 20.8925 21.5294 21.5963 21.9588 22.5267
|
|
|
|
k = 0.0000 0.0000 0.8750 ( 398 PWs) bands (ev):
|
|
|
|
8.0250 8.0273 9.8421 9.9074 12.3876 12.4574 12.5794 14.4428
|
|
14.5149 14.7030 20.2587 20.8016 22.6662 22.8328 22.9911 23.1557
|
|
|
|
k = 0.0000 0.1250 0.0000 ( 401 PWs) bands (ev):
|
|
|
|
4.5774 4.7126 10.3496 10.3565 10.4535 11.3272 11.5190 12.2094
|
|
12.2104 12.3271 14.0908 14.3383 35.3256 35.4116 36.6070 36.7241
|
|
|
|
k =-0.1250 0.2500 0.0000 ( 402 PWs) bands (ev):
|
|
|
|
5.7424 5.9009 10.1012 10.2700 11.0374 11.1121 11.6123 11.9079
|
|
12.0971 12.9683 13.7351 14.4413 30.9024 31.3264 34.2712 34.4068
|
|
|
|
k = 0.2500 0.0000-0.1250 ( 402 PWs) bands (ev):
|
|
|
|
5.7424 5.9009 10.1008 10.2705 11.0353 11.1148 11.6124 11.9027
|
|
12.1022 12.9671 13.7358 14.4410 30.9024 31.3263 34.2706 34.4073
|
|
|
|
k =-0.2500 0.3750 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
7.3857 7.8290 9.7190 10.2654 11.3176 11.4668 11.7929 11.8307
|
|
12.0269 13.7697 14.0521 14.5549 25.1850 25.9642 31.9075 32.0502
|
|
|
|
k = 0.3750 0.0000-0.2500 ( 407 PWs) bands (ev):
|
|
|
|
7.3857 7.8290 9.7187 10.2655 11.3303 11.4571 11.7565 11.8636
|
|
12.0275 13.7715 14.0499 14.5553 25.1850 25.9641 31.9067 32.0509
|
|
|
|
k =-0.3750 0.5000 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
7.8944 9.0684 9.4594 10.9852 11.1368 11.4998 12.3986 12.8002
|
|
13.1088 13.9725 14.8984 14.9449 20.5056 21.6887 30.5647 30.6721
|
|
|
|
k = 0.5000 0.0000-0.3750 ( 406 PWs) bands (ev):
|
|
|
|
7.8944 9.0684 9.4593 10.9874 11.1396 11.4941 12.3985 12.8000
|
|
13.1103 13.9742 14.8816 14.9600 20.5056 21.6885 30.5635 30.6731
|
|
|
|
k =-0.1250 0.3750-0.1250 ( 399 PWs) bands (ev):
|
|
|
|
7.1767 7.4630 9.8554 10.0840 11.0197 11.6680 11.7291 11.8075
|
|
12.0229 13.4437 13.7978 14.6605 28.1408 28.7449 29.0651 29.6152
|
|
|
|
k =-0.2500 0.5000-0.1250 ( 405 PWs) bands (ev):
|
|
|
|
8.2729 9.1865 9.5658 10.0974 11.2550 11.3372 11.6514 12.0720
|
|
13.6676 13.7041 14.4981 15.5571 23.0385 23.9292 26.8830 27.4786
|
|
|
|
k = 0.5000-0.1250-0.2500 ( 405 PWs) bands (ev):
|
|
|
|
8.2729 9.1864 9.5657 10.0974 11.2667 11.3260 11.6502 12.0723
|
|
13.6633 13.7103 14.4966 15.5574 23.0385 23.9291 26.8830 27.4787
|
|
|
|
k = 0.6250-0.3750-0.1250 ( 404 PWs) bands (ev):
|
|
|
|
8.3322 9.5831 9.7000 10.2300 11.2374 11.4297 11.7497 12.4373
|
|
13.8281 14.7059 15.6472 16.9078 19.7161 20.9623 26.2004 26.7848
|
|
|
|
k = 0.2500 0.1250-0.2500 ( 400 PWs) bands (ev):
|
|
|
|
6.7491 6.9703 9.7653 9.9459 11.3519 11.4922 11.5288 11.6857
|
|
11.9224 13.8604 14.0154 14.3244 28.0542 28.6410 31.1265 31.4326
|
|
|
|
k = 0.7500-0.3750-0.2500 ( 406 PWs) bands (ev):
|
|
|
|
9.0154 9.2422 9.7778 10.3776 10.9027 11.3634 11.6266 12.0598
|
|
13.9452 14.4135 16.8495 18.1427 21.1659 22.1367 22.4295 23.2224
|
|
|
|
k = 0.3750 0.1250-0.3750 ( 406 PWs) bands (ev):
|
|
|
|
7.9400 8.7797 9.4288 10.6459 11.0903 11.5156 11.6073 11.7797
|
|
13.2708 14.0914 14.4600 15.1135 22.6672 23.5937 29.4596 29.7475
|
|
|
|
k = 0.2500 0.2500-0.3750 ( 402 PWs) bands (ev):
|
|
|
|
8.2374 8.7405 9.4704 9.6709 11.1246 11.2174 11.4494 11.6539
|
|
13.4664 14.0849 14.4469 15.3040 25.6031 26.2676 26.3695 26.9739
|
|
|
|
k =-0.5000 0.1250 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
8.0213 9.2851 9.3001 10.9336 11.5678 11.6294 11.6651 12.5044
|
|
14.1590 14.5148 14.5978 15.9533 19.6151 20.9215 28.8508 29.1149
|
|
|
|
k =-0.6250 0.2500 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
8.6356 9.3218 9.8743 10.2527 10.8894 11.4458 11.5852 11.7517
|
|
14.2168 14.5108 15.8326 17.1928 21.0234 22.0197 24.8192 25.4553
|
|
|
|
k = 0.2500 0.5000-0.6250 ( 410 PWs) bands (ev):
|
|
|
|
8.6356 9.3219 9.8744 10.2527 10.8899 11.4407 11.5882 11.7533
|
|
14.2157 14.5118 15.8325 17.1929 21.0233 22.0197 24.8192 25.4553
|
|
|
|
k = 0.0000 0.3750 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
6.7664 6.9910 10.3489 10.5022 10.5086 11.0532 11.9530 12.3048
|
|
12.3123 12.8180 12.9949 14.7403 31.0727 31.4506 31.9287 31.9291
|
|
|
|
k =-0.1250 0.5000 0.0000 ( 408 PWs) bands (ev):
|
|
|
|
8.0796 8.6922 9.6268 10.3693 10.9857 11.6538 11.9146 12.1427
|
|
12.7821 13.0101 13.9261 15.1300 26.0217 26.7591 29.3691 29.9620
|
|
|
|
k = 0.5000 0.0000-0.1250 ( 408 PWs) bands (ev):
|
|
|
|
8.0796 8.6922 9.6267 10.3687 10.9873 11.6555 11.9085 12.1463
|
|
12.7764 13.0171 13.9244 15.1302 26.0217 26.7589 29.3691 29.9624
|
|
|
|
k =-0.2500 0.6250 0.0000 ( 416 PWs) bands (ev):
|
|
|
|
8.4126 9.5457 9.8061 10.1784 11.1764 11.2543 11.9225 12.7217
|
|
13.3548 14.8533 15.2103 16.6181 21.0151 22.0590 27.7840 28.3336
|
|
|
|
k = 0.6250 0.0000-0.2500 ( 416 PWs) bands (ev):
|
|
|
|
8.4127 9.5447 9.8074 10.1778 11.1703 11.2628 11.9189 12.7229
|
|
13.3552 14.8551 15.2085 16.6180 21.0151 22.0589 27.7841 28.3338
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 414 PWs) bands (ev):
|
|
|
|
8.6976 9.0260 9.9273 10.4358 10.9677 11.3800 12.2145 12.3068
|
|
13.3807 14.4325 15.0908 16.6297 23.9230 24.4939 24.7685 25.1672
|
|
|
|
k = 0.7500-0.2500-0.1250 ( 410 PWs) bands (ev):
|
|
|
|
8.6724 9.0242 10.2492 10.3963 10.7511 11.6686 11.9663 12.5280
|
|
13.7372 14.6599 18.0408 19.0874 20.1806 21.2156 23.5406 24.2368
|
|
|
|
k =-0.5000 0.3750 0.5000 ( 408 PWs) bands (ev):
|
|
|
|
9.1767 9.2712 9.8884 10.5074 10.7257 11.1096 11.6704 11.6745
|
|
14.4764 14.5506 18.5843 19.5692 20.3399 21.3277 23.4442 24.1356
|
|
|
|
k = 0.0000 0.6250 0.0000 ( 414 PWs) bands (ev):
|
|
|
|
8.4803 8.9774 9.6669 11.0626 11.2486 11.2511 11.9427 13.0825
|
|
13.0854 13.9822 14.4566 16.1016 26.4823 26.4824 27.0682 27.0684
|
|
|
|
k =-0.1250 0.7500 0.0000 ( 410 PWs) bands (ev):
|
|
|
|
8.4088 8.5352 10.1136 10.4172 11.3839 11.6492 12.6146 13.2596
|
|
13.5610 14.7341 17.5177 18.5215 22.1859 22.9194 24.7199 25.1955
|
|
|
|
k = 0.7500 0.0000-0.1250 ( 410 PWs) bands (ev):
|
|
|
|
8.4091 8.5349 10.1141 10.4165 11.3820 11.6525 12.6128 13.2587
|
|
13.5628 14.7340 17.5177 18.5214 22.1858 22.9193 24.7200 25.1957
|
|
|
|
k = 0.0000 0.8750 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
8.0252 8.0271 9.8429 9.9066 12.4154 12.4223 12.5866 14.4737
|
|
14.4799 14.7072 20.2584 20.8023 22.7288 22.7296 23.0934 23.0936
|
|
|
|
the Fermi energy is 12.4883 ev
|
|
|
|
! total energy = -141.83304201 Ry
|
|
Harris-Foulkes estimate = -141.83304201 Ry
|
|
estimated scf accuracy < 3.6E-11 Ry
|
|
|
|
total all-electron energy = -2545.616218 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 4.43855958 Ry
|
|
hartree contribution = 8.53035550 Ry
|
|
xc contribution = -30.82287359 Ry
|
|
ewald contribution = -42.97249830 Ry
|
|
one-center paw contrib. = -81.01680787 Ry
|
|
smearing contrib. (-TS) = 0.01022267 Ry
|
|
|
|
total magnetization = 0.00 -0.00 2.17 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Writing output data file Fe.save
|
|
|
|
init_run : 2.32s CPU 2.34s WALL ( 1 calls)
|
|
electrons : 25.80s CPU 25.97s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.37s CPU 0.37s WALL ( 1 calls)
|
|
potinit : 1.15s CPU 1.16s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.72s CPU 9.83s WALL ( 11 calls)
|
|
sum_band : 3.57s CPU 3.62s WALL ( 11 calls)
|
|
v_of_rho : 0.27s CPU 0.27s WALL ( 11 calls)
|
|
newd : 1.28s CPU 1.29s WALL ( 11 calls)
|
|
PAW_pot : 12.10s CPU 12.12s WALL ( 11 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.15s CPU 0.14s WALL ( 1288 calls)
|
|
cegterg : 8.97s CPU 9.07s WALL ( 616 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 1.12s CPU 1.09s WALL ( 616 calls)
|
|
addusdens : 1.12s CPU 1.12s WALL ( 11 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.21s CPU 5.16s WALL ( 2027 calls)
|
|
s_psi : 0.88s CPU 0.79s WALL ( 2027 calls)
|
|
g_psi : 0.03s CPU 0.03s WALL ( 1355 calls)
|
|
cdiaghg : 0.88s CPU 0.90s WALL ( 1915 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 5.20s CPU 5.13s WALL ( 2027 calls)
|
|
h_psi:calbec : 0.81s CPU 0.81s WALL ( 2027 calls)
|
|
vloc_psi : 3.66s CPU 3.58s WALL ( 2027 calls)
|
|
add_vuspsi : 0.72s CPU 0.73s WALL ( 2027 calls)
|
|
|
|
General routines
|
|
calbec : 1.08s CPU 1.14s WALL ( 2643 calls)
|
|
fft : 0.20s CPU 0.20s WALL ( 533 calls)
|
|
ffts : 0.02s CPU 0.00s WALL ( 88 calls)
|
|
fftw : 3.30s CPU 3.22s WALL ( 116320 calls)
|
|
interpolate : 0.04s CPU 0.03s WALL ( 88 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.57s CPU 1.59s WALL ( 116941 calls)
|
|
|
|
PWSCF : 28.90s CPU 29.10s WALL
|
|
|
|
|
|
This run was terminated on: 9:41:32 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|