mirror of https://gitlab.com/QEF/q-e.git
975 lines
44 KiB
Plaintext
975 lines
44 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:28:25
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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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Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 164 99 32 2689 1254 239
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Max 165 101 33 2691 1255 242
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Sum 657 399 129 10761 5017 959
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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 = 16.00
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number of Kohn-Sham states= 24
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 400.0000 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 = PBE ( 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-spn-rrkjus_psl.0.2.1.UPF
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MD5 check sum: 4bc26ffed05d8be640ae93069a5dfa17
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Pseudo is Ultrasoft + core correction, Zval = 16.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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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 16.00 55.84500 Fe( 1.00)
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Full LDA+U calculation (l_max = 2) with parameters (eV):
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U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
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LDA+U on averaged j=l+1/2,l-1/2 radial WFs
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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)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0078125
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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 = 0.0312500
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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 = 0.0156250
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k( 9) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0312500
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k( 10) = ( -0.2500000 0.7500000 -0.3750000), wk = 0.0312500
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k( 11) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0312500
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k( 12) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0156250
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k( 13) = ( 0.5000000 -0.5000000 0.1250000), wk = 0.0156250
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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 = 0.0078125
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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 = 0.0312500
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k( 20) = ( -0.1250000 0.7500000 -0.2500000), wk = 0.0156250
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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 = 0.0156250
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k( 23) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0078125
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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 = 0.0078125
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k( 27) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062
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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) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250
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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 = 0.0312500
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k( 38) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0156250
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k( 39) = ( -0.3750000 -0.2500000 0.7500000), wk = 0.0156250
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k( 40) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0156250
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k( 41) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0312500
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k( 42) = ( 0.1250000 0.5000000 -0.5000000), wk = 0.0078125
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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) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062
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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) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0156250
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k( 51) = ( 0.7500000 -0.2500000 -0.1250000), wk = 0.0312500
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k( 52) = ( 0.3750000 0.5000000 -0.5000000), wk = 0.0078125
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k( 53) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0039062
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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) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0039062
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Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30)
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Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 12.77Mb
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Estimated total allocated dynamical RAM > 51.07Mb
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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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Check: negative/imaginary core charge= -0.000051 0.000000
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Initial potential from superposition of free atoms
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starting charge 15.99956, renormalised to 16.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
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atom 1 Tr[ns(na)] (up, down, total) = 3.00000 3.00000 6.00000
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200 1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.500
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0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000
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0.000 0.000 0.000 0.500 0.000 0.000 0.500 0.000 0.000 0.000
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0.000 0.500 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.500 0.000
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0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.500
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0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000
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0.000 0.000 0.000 0.500 0.000 0.000 0.500 0.000 0.000 0.000
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0.000 0.500 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.500 0.000
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000
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0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000
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0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000
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0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000
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0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400
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0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000
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0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000
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0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000
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0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000
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0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600
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atomic mx, my, mz = 4.000000 0.000000 0.000000
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N of occupied +U levels = 6.000000
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--- exit write_ns ---
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 14.480014
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magnetization : 7.240007 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 7.240007 90.000000 0.000000
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==============================================================================
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 26 randomized atomic wfcs
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total cpu time spent up to now is 2.6 secs
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per-process dynamical memory: 27.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
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atom 1 Tr[ns(na)] (up, down, total) = 3.32995 3.32995 6.65990
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eigenvalues:
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0.329 0.330 0.335 0.346 0.349 0.992 0.992 0.995 0.995 0.997
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eigenvectors:
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0.000 0.047 0.000 0.125 0.328 0.119 0.000 0.000 0.125 0.256
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0.250 0.000 0.250 0.000 0.000 0.000 0.250 0.250 0.000 0.000
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0.000 0.437 0.000 0.000 0.063 0.341 0.000 0.000 0.000 0.159
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0.000 0.016 0.000 0.375 0.109 0.040 0.000 0.000 0.375 0.085
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0.250 0.000 0.250 0.000 0.000 0.000 0.250 0.250 0.000 0.000
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0.000 0.047 0.000 0.125 0.328 0.119 0.000 0.000 0.125 0.256
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0.250 0.000 0.250 0.000 0.000 0.000 0.250 0.250 0.000 0.000
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0.000 0.437 0.000 0.000 0.063 0.341 0.000 0.000 0.000 0.159
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0.000 0.016 0.000 0.375 0.109 0.040 0.000 0.000 0.375 0.085
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0.250 0.000 0.250 0.000 0.000 0.000 0.250 0.250 0.000 0.000
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.671 0.000 0.002 0.000 0.000 0.324 0.005 0.004 0.000 0.000
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0.000 0.663 0.003 0.000 0.001 0.005 0.331 0.000 0.003 0.002
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0.002 0.003 0.663 0.001 0.000 0.004 0.000 0.331 0.002 0.003
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0.000 0.000 0.001 0.671 0.006 0.000 0.003 0.002 0.324 0.000
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0.000 0.001 0.000 0.006 0.663 0.000 0.002 0.003 0.000 0.331
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0.324 0.005 0.004 0.000 0.000 0.671 0.000 0.002 0.000 0.000
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0.005 0.331 0.000 0.003 0.002 0.000 0.663 0.003 0.000 0.001
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0.004 0.000 0.331 0.002 0.003 0.002 0.003 0.663 0.001 0.000
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0.000 0.003 0.002 0.324 0.000 0.000 0.000 0.001 0.671 0.006
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0.000 0.002 0.003 0.000 0.331 0.000 0.001 0.000 0.006 0.663
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atomic mx, my, mz = 3.281261 -0.000000 0.000000
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N of occupied +U levels = 6.659902
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--- exit write_ns ---
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total cpu time spent up to now is 6.6 secs
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total energy = -254.19816387 Ry
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Harris-Foulkes estimate = -253.89271315 Ry
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estimated scf accuracy < 0.53804198 Ry
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total magnetization = 3.58 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.61 Bohr mag/cell
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iteration # 2 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.36E-03, avg # of iterations = 1.8
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total cpu time spent up to now is 9.7 secs
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total energy = -254.27447592 Ry
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Harris-Foulkes estimate = -254.26862669 Ry
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estimated scf accuracy < 0.15809715 Ry
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total magnetization = 3.01 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.12 Bohr mag/cell
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iteration # 3 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.88E-04, avg # of iterations = 2.1
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total cpu time spent up to now is 13.4 secs
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total energy = -254.29938293 Ry
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Harris-Foulkes estimate = -254.35260258 Ry
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estimated scf accuracy < 0.18070720 Ry
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total magnetization = 2.69 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.84 Bohr mag/cell
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iteration # 4 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.88E-04, avg # of iterations = 2.1
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total cpu time spent up to now is 19.7 secs
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total energy = -254.33339388 Ry
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Harris-Foulkes estimate = -254.33275520 Ry
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estimated scf accuracy < 0.00413235 Ry
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total magnetization = 2.44 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.61 Bohr mag/cell
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iteration # 5 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.58E-05, avg # of iterations = 4.1
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total cpu time spent up to now is 28.5 secs
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total energy = -254.33962405 Ry
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Harris-Foulkes estimate = -254.33877267 Ry
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estimated scf accuracy < 0.00431684 Ry
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total magnetization = 2.15 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.34 Bohr mag/cell
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iteration # 6 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.58E-05, avg # of iterations = 1.1
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total cpu time spent up to now is 32.0 secs
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total energy = -254.33985455 Ry
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Harris-Foulkes estimate = -254.33988968 Ry
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estimated scf accuracy < 0.00155180 Ry
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total magnetization = 2.14 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.33 Bohr mag/cell
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iteration # 7 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.70E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 35.6 secs
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total energy = -254.33878892 Ry
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Harris-Foulkes estimate = -254.34053525 Ry
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estimated scf accuracy < 0.00090897 Ry
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total magnetization = 2.19 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.34 Bohr mag/cell
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iteration # 8 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 39.0 secs
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total energy = -254.34125552 Ry
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Harris-Foulkes estimate = -254.34109233 Ry
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estimated scf accuracy < 0.00009567 Ry
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total magnetization = 2.01 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.15 Bohr mag/cell
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iteration # 9 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.98E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 43.1 secs
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|
|
total energy = -254.34149728 Ry
|
|
Harris-Foulkes estimate = -254.34144911 Ry
|
|
estimated scf accuracy < 0.00008213 Ry
|
|
|
|
total magnetization = 1.96 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.10 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.13E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 46.4 secs
|
|
|
|
total energy = -254.34134747 Ry
|
|
Harris-Foulkes estimate = -254.34151254 Ry
|
|
estimated scf accuracy < 0.00005277 Ry
|
|
|
|
total magnetization = 1.97 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.11 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.30E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 51.1 secs
|
|
|
|
total energy = -254.34159766 Ry
|
|
Harris-Foulkes estimate = -254.34157893 Ry
|
|
estimated scf accuracy < 0.00000885 Ry
|
|
|
|
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.06 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.53E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 56.4 secs
|
|
|
|
total energy = -254.34159636 Ry
|
|
Harris-Foulkes estimate = -254.34160684 Ry
|
|
estimated scf accuracy < 0.00000677 Ry
|
|
|
|
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.06 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 64.9 secs
|
|
|
|
total energy = -254.34161094 Ry
|
|
Harris-Foulkes estimate = -254.34161901 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.06 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.46E-09, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 74.0 secs
|
|
|
|
total energy = -254.34161626 Ry
|
|
Harris-Foulkes estimate = -254.34161930 Ry
|
|
estimated scf accuracy < 0.00000098 Ry
|
|
|
|
total magnetization = 1.95 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.12E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 82.0 secs
|
|
|
|
total energy = -254.34162335 Ry
|
|
Harris-Foulkes estimate = -254.34162359 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.06 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 86.1 secs
|
|
|
|
total energy = -254.34162437 Ry
|
|
Harris-Foulkes estimate = -254.34162441 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 91.0 secs
|
|
|
|
total energy = -254.34162446 Ry
|
|
Harris-Foulkes estimate = -254.34162449 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.87E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 95.1 secs
|
|
|
|
total energy = -254.34162451 Ry
|
|
Harris-Foulkes estimate = -254.34162451 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 99.1 secs
|
|
|
|
total energy = -254.34162451 Ry
|
|
Harris-Foulkes estimate = -254.34162451 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-12, avg # of iterations = 2.1
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 14.425289
|
|
magnetization : 1.989529 -0.000000 0.000000
|
|
magnetization/charge: 0.137920 -0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 1.989529 90.000000 -0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 103.1 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.59459 3.59459 7.18919
|
|
eigenvalues:
|
|
0.292 0.293 0.662 0.680 0.701 0.861 0.866 0.871 0.981 0.981
|
|
eigenvectors:
|
|
0.123 0.371 0.000 0.002 0.000 0.002 0.001 0.002 0.374 0.125
|
|
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
|
|
0.000 0.003 0.004 0.492 0.000 0.005 0.495 0.000 0.001 0.000
|
|
0.370 0.124 0.000 0.001 0.000 0.001 0.000 0.005 0.125 0.375
|
|
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
|
|
0.123 0.371 0.000 0.002 0.000 0.002 0.001 0.002 0.374 0.125
|
|
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
|
|
0.000 0.003 0.004 0.492 0.000 0.005 0.495 0.000 0.001 0.000
|
|
0.370 0.124 0.000 0.001 0.000 0.001 0.000 0.005 0.125 0.375
|
|
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
|
|
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
|
|
0.640 0.023 0.011 0.000 0.000 0.341 0.025 0.016 0.000 0.001
|
|
0.023 0.771 0.012 0.013 0.008 0.025 0.089 0.001 0.014 0.011
|
|
0.011 0.012 0.772 0.006 0.001 0.016 0.001 0.093 0.009 0.012
|
|
0.000 0.013 0.006 0.640 0.028 0.000 0.014 0.009 0.341 0.026
|
|
0.000 0.008 0.001 0.028 0.771 0.001 0.011 0.012 0.026 0.089
|
|
0.341 0.025 0.016 0.000 0.001 0.640 0.023 0.011 0.000 0.000
|
|
0.025 0.089 0.001 0.014 0.011 0.023 0.771 0.012 0.013 0.008
|
|
0.016 0.001 0.093 0.009 0.012 0.011 0.012 0.772 0.006 0.001
|
|
0.000 0.014 0.009 0.341 0.026 0.000 0.013 0.006 0.640 0.028
|
|
0.001 0.011 0.012 0.026 0.089 0.000 0.008 0.001 0.028 0.771
|
|
atomic mx, my, mz = 1.905737 -0.000000 0.000000
|
|
N of occupied +U levels = 7.189187
|
|
--- exit write_ns ---
|
|
|
|
k = 0.0000 0.0000 0.1250 ( 631 PWs) bands (ev):
|
|
|
|
-70.5303 -68.0601 -37.0750 -36.6232 -35.8679 -34.2075 -33.7699 -33.4251
|
|
9.4570 9.5943 15.4849 15.5234 15.5578 15.6385 15.7511 16.4260
|
|
16.4825 16.6080 19.5440 19.7787 40.1911 40.2301 41.5796 41.5831
|
|
|
|
k = 0.0000-0.1250 0.2500 ( 627 PWs) bands (ev):
|
|
|
|
-70.5127 -68.0407 -37.1227 -36.6574 -35.9161 -34.2629 -33.8089 -33.4774
|
|
10.6094 10.7881 14.9961 15.2814 15.6916 15.8908 16.1526 16.1812
|
|
16.4619 17.2365 19.1559 19.8696 35.8005 36.1963 39.1263 39.2955
|
|
|
|
k = 0.0000-0.2500 0.3750 ( 621 PWs) bands (ev):
|
|
|
|
-70.4868 -68.0154 -37.1961 -36.7059 -35.9777 -34.3513 -33.8625 -33.5382
|
|
12.1797 12.6561 14.7376 14.9004 15.6784 16.0144 16.2846 16.4474
|
|
17.2076 18.3366 19.0063 19.9659 30.1137 30.8054 36.7591 36.9566
|
|
|
|
k = 0.0000-0.3750 0.5000 ( 624 PWs) bands (ev):
|
|
|
|
-70.4681 -67.9983 -37.2518 -36.7408 -36.0167 -34.4204 -33.8996 -33.5732
|
|
12.5474 13.7410 14.6440 15.3001 15.3730 16.1103 17.3897 17.9234
|
|
17.9807 19.1221 19.2380 20.2218 25.4507 26.4752 35.4165 35.5805
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 630 PWs) bands (ev):
|
|
|
|
-70.5207 -68.0510 -37.0967 -36.6476 -35.8883 -34.2334 -33.7991 -33.4463
|
|
10.0668 10.1959 15.2174 15.2414 15.6798 15.7515 16.0737 16.2161
|
|
16.3218 17.1208 19.5962 19.6182 38.3071 38.3335 38.4976 38.5224
|
|
|
|
k =-0.1250-0.1250 0.3750 ( 614 PWs) bands (ev):
|
|
|
|
-70.4917 -68.0178 -37.1761 -36.7053 -35.9660 -34.3243 -33.8665 -33.5280
|
|
11.9766 12.3523 14.3814 15.2466 15.8177 16.0758 16.1274 16.1829
|
|
17.0584 18.1105 18.7470 20.0517 33.0474 33.6189 34.0062 34.4629
|
|
|
|
k =-0.1250-0.2500 0.5000 ( 625 PWs) bands (ev):
|
|
|
|
-70.4696 -67.9969 -37.2359 -36.7476 -36.0166 -34.3960 -33.9129 -33.5781
|
|
12.9413 13.9492 14.1566 15.0223 15.7005 16.1098 16.3152 16.8878
|
|
18.6226 18.8181 19.1769 20.5801 27.9704 28.7589 31.8136 32.3335
|
|
|
|
k =-0.1250 0.6250-0.3750 ( 624 PWs) bands (ev):
|
|
|
|
-70.4599 -67.9884 -37.2610 -36.7654 -36.0362 -34.4270 -33.9322 -33.5966
|
|
12.9099 14.3550 14.5621 14.7213 15.5493 16.1628 16.7784 17.4717
|
|
18.9252 19.4161 20.5598 21.8164 24.6637 25.7399 31.1306 31.6413
|
|
|
|
k =-0.2500 0.2500 0.1250 ( 623 PWs) bands (ev):
|
|
|
|
-70.4978 -68.0291 -37.1521 -36.7046 -35.9357 -34.2986 -33.8695 -33.4924
|
|
11.6439 11.8070 14.7598 14.8787 15.7633 15.7926 15.9343 16.0486
|
|
17.0862 18.1807 19.3607 19.7512 32.9744 33.4977 36.0213 36.3059
|
|
|
|
k =-0.2500 0.7500-0.3750 ( 623 PWs) bands (ev):
|
|
|
|
-70.4564 -67.9837 -37.2546 -36.7900 -36.0389 -34.4153 -33.9699 -33.5994
|
|
13.6342 13.7074 14.6462 14.8815 15.7192 16.0587 16.5505 16.9957
|
|
18.9110 19.2830 21.7824 22.9802 26.0929 26.9879 27.3669 28.0221
|
|
|
|
k =-0.3750 0.3750 0.1250 ( 626 PWs) bands (ev):
|
|
|
|
-70.4755 -68.0068 -37.2116 -36.7600 -35.9808 -34.3682 -33.9402 -33.5319
|
|
12.7238 13.4650 14.5879 15.3398 15.4470 15.8458 16.2388 16.3873
|
|
18.3736 19.3018 19.5291 19.8958 27.6056 28.4071 34.3568 34.6227
|
|
|
|
k =-0.3750 0.2500 0.2500 ( 628 PWs) bands (ev):
|
|
|
|
-70.4785 -68.0098 -37.1986 -36.7541 -35.9768 -34.3540 -33.9310 -33.5348
|
|
13.1632 13.4666 14.2722 14.7954 15.5302 15.5499 15.9572 16.0119
|
|
18.5565 19.3763 19.5857 20.0091 30.5287 31.1267 31.2990 31.8104
|
|
|
|
k = 0.5000-0.5000 0.1250 ( 624 PWs) bands (ev):
|
|
|
|
-70.4662 -67.9973 -37.2372 -36.7823 -35.9987 -34.3981 -33.9693 -33.5465
|
|
12.7321 13.8767 14.4786 15.1800 15.8682 16.1597 16.7134 17.1894
|
|
19.3227 19.6196 19.9523 20.4729 24.5744 25.6809 33.7477 33.9899
|
|
|
|
k = 0.5000-0.6250 0.2500 ( 621 PWs) bands (ev):
|
|
|
|
-70.4652 -67.9942 -37.2304 -36.7849 -36.0102 -34.3910 -33.9716 -33.5703
|
|
13.4753 14.3562 14.4060 15.0907 15.2311 15.9987 16.1582 16.2592
|
|
19.4534 19.8202 20.8429 21.8543 25.9694 26.8121 29.7535 30.2905
|
|
|
|
k = 0.3750-0.6250 0.3750 ( 619 PWs) bands (ev):
|
|
|
|
-70.4612 -67.9880 -37.2390 -36.7875 -36.0297 -34.4025 -33.9716 -33.5984
|
|
14.1428 14.3685 14.4157 14.7080 15.5136 15.6026 16.2793 16.3241
|
|
19.6168 19.6827 24.2135 24.2344 25.0491 25.0551 26.5627 27.2785
|
|
|
|
k = 0.0000 0.0000 0.3750 ( 615 PWs) bands (ev):
|
|
|
|
-70.4984 -68.0194 -37.1606 -36.6914 -35.9603 -34.3041 -33.8489 -33.5275
|
|
11.5149 11.9486 14.5052 15.6688 15.6749 16.2111 16.2883 16.5681
|
|
16.6008 17.2638 18.3186 20.1300 35.8930 36.3624 36.9053 36.9108
|
|
|
|
k = 0.0000-0.1250 0.5000 ( 624 PWs) bands (ev):
|
|
|
|
-70.4744 -67.9951 -37.2207 -36.7404 -36.0174 -34.3723 -33.9047 -33.5857
|
|
12.6142 13.6994 13.8188 15.5433 15.9740 16.4147 16.5435 17.1083
|
|
17.3918 17.9894 18.2100 20.4196 30.9501 31.6124 34.3570 34.7956
|
|
|
|
k = 0.0000-0.2500 0.6250 ( 619 PWs) bands (ev):
|
|
|
|
-70.4551 -67.9801 -37.2665 -36.7752 -36.0530 -34.4265 -33.9429 -33.6186
|
|
12.7869 13.7484 14.7002 15.3565 16.0411 16.2080 16.5537 17.8912
|
|
18.3332 19.1480 20.0349 21.6874 25.9488 26.8724 32.7670 33.1735
|
|
|
|
k =-0.1250-0.1250 0.6250 ( 626 PWs) bands (ev):
|
|
|
|
-70.4535 -67.9759 -37.2605 -36.7900 -36.0566 -34.4161 -33.9643 -33.6246
|
|
13.0006 13.1849 15.0089 15.5325 16.1319 16.4595 16.6869 17.4277
|
|
18.0400 18.8600 19.9383 21.6444 28.8480 29.4361 29.6366 29.9933
|
|
|
|
k =-0.1250 0.7500-0.2500 ( 625 PWs) bands (ev):
|
|
|
|
-70.4442 -67.9685 -37.2785 -36.8082 -36.0732 -34.4379 -33.9842 -33.6413
|
|
12.8641 13.1834 15.3322 15.5338 16.1057 16.3272 16.7841 17.6890
|
|
18.3882 19.0780 22.9239 24.0214 25.1099 26.0343 28.4772 29.0781
|
|
|
|
k = 0.6250-0.6250 0.3750 ( 625 PWs) bands (ev):
|
|
|
|
-70.4676 -67.9961 -37.2256 -36.7710 -36.0146 -34.3892 -33.9490 -33.5863
|
|
14.3333 14.3493 14.4832 14.7917 15.1434 15.1757 15.9428 16.0006
|
|
19.8053 19.8349 20.8638 21.8513 28.9107 28.9581 29.4918 29.5391
|
|
|
|
k = 0.5000-0.5000 0.3750 ( 634 PWs) bands (ev):
|
|
|
|
-70.4639 -67.9892 -37.2305 -36.7855 -36.0287 -34.3945 -33.9690 -33.6075
|
|
14.1850 14.4324 14.8787 14.9795 15.0827 15.5344 15.8939 16.0230
|
|
19.8419 19.9765 23.5613 24.2900 25.2982 26.0913 28.3918 28.9458
|
|
|
|
k = 0.0000 0.0000 0.6250 ( 627 PWs) bands (ev):
|
|
|
|
-70.4531 -67.9713 -37.2595 -36.7897 -36.0665 -34.4124 -33.9625 -33.6409
|
|
12.6968 13.0442 14.9486 16.3438 16.4132 16.5895 17.2269 17.3779
|
|
17.4147 18.2656 19.2253 21.2166 31.4536 31.4592 31.9041 31.9055
|
|
|
|
k = 0.0000-0.1250 0.7500 ( 633 PWs) bands (ev):
|
|
|
|
-70.4361 -67.9572 -37.2899 -36.8252 -36.0958 -34.4485 -34.0022 -33.6721
|
|
12.4866 12.6063 15.5072 15.8726 16.6112 16.7821 17.5544 17.8330
|
|
18.0091 19.0276 22.3892 23.4683 27.1165 27.7660 29.6874 30.0340
|
|
|
|
k =-0.1250 0.8750-0.1250 ( 637 PWs) bands (ev):
|
|
|
|
-70.4287 -67.9499 -37.2964 -36.8520 -36.1032 -34.4592 -34.0311 -33.6824
|
|
12.3108 12.3160 15.5919 15.6241 16.6901 17.5800 17.6569 17.7258
|
|
18.8493 18.8910 25.7363 25.8032 26.4244 26.4869 26.8984 27.3482
|
|
|
|
k = 0.0000 0.0000 0.8750 ( 642 PWs) bands (ev):
|
|
|
|
-70.4224 -67.9423 -37.3086 -36.8614 -36.1191 -34.4728 -34.0425 -33.7019
|
|
12.0200 12.0317 15.3891 15.4592 17.5921 17.6332 17.8021 18.7565
|
|
18.8040 19.0146 25.1660 25.6975 27.6680 27.6751 27.9558 27.9573
|
|
|
|
k = 0.1250 0.0000 0.0000 ( 631 PWs) bands (ev):
|
|
|
|
-70.5303 -68.0601 -37.0713 -36.6309 -35.8631 -34.2042 -33.7793 -33.4199
|
|
9.4570 9.5943 15.4881 15.5000 15.5786 15.6621 15.7280 16.3897
|
|
16.5401 16.5861 19.5383 19.7839 40.1892 40.2314 41.5724 41.5891
|
|
|
|
k =-0.1250 0.2500 0.0000 ( 627 PWs) bands (ev):
|
|
|
|
-70.5127 -68.0407 -37.1193 -36.6644 -35.9119 -34.2588 -33.8195 -33.4716
|
|
10.6096 10.7879 14.9979 15.2756 15.7116 15.8759 16.1158 16.2349
|
|
16.4393 17.2417 19.1551 19.8701 35.8010 36.1953 39.1283 39.2936
|
|
|
|
k = 0.2500 0.0000-0.1250 ( 627 PWs) bands (ev):
|
|
|
|
-70.5127 -68.0407 -37.1103 -36.6826 -35.9007 -34.2508 -33.8413 -33.4597
|
|
10.6094 10.7878 14.9966 15.2789 15.7194 15.8710 16.1123 16.2278
|
|
16.4449 17.2433 19.1492 19.8748 35.8010 36.1953 39.1289 39.2929
|
|
|
|
k =-0.2500 0.3750 0.0000 ( 621 PWs) bands (ev):
|
|
|
|
-70.4867 -68.0155 -37.1855 -36.7281 -35.9646 -34.3355 -33.8995 -33.5185
|
|
12.1819 12.6540 14.7374 14.8965 15.6877 16.0280 16.2610 16.4492
|
|
17.2082 18.3406 19.0047 19.9661 30.1149 30.8034 36.7610 36.9551
|
|
|
|
k = 0.3750 0.0000-0.2500 ( 621 PWs) bands (ev):
|
|
|
|
-70.4867 -68.0155 -37.1768 -36.7457 -35.9537 -34.3279 -33.9196 -33.5080
|
|
12.1816 12.6532 14.7329 14.9050 15.6865 16.0238 16.2637 16.4536
|
|
17.2042 18.3394 19.0014 19.9700 30.1149 30.8035 36.7616 36.9545
|
|
|
|
k =-0.3750 0.5000 0.0000 ( 624 PWs) bands (ev):
|
|
|
|
-70.4680 -67.9985 -37.2351 -36.7761 -35.9958 -34.3936 -33.9599 -33.5419
|
|
12.5525 13.7348 14.6378 15.3007 15.3804 16.1081 17.3889 17.9168
|
|
17.9951 19.0994 19.2554 20.2220 25.4539 26.4714 35.4182 35.5795
|
|
|
|
k = 0.5000 0.0000-0.3750 ( 624 PWs) bands (ev):
|
|
|
|
-70.4680 -67.9985 -37.2316 -36.7831 -35.9914 -34.3907 -33.9676 -33.5380
|
|
12.5524 13.7337 14.6385 15.3028 15.3801 16.1062 17.3972 17.9239
|
|
17.9794 19.0878 19.2669 20.2231 25.4538 26.4715 35.4184 35.5793
|
|
|
|
k = 0.3750-0.1250-0.1250 ( 614 PWs) bands (ev):
|
|
|
|
-70.4917 -68.0178 -37.1584 -36.7409 -35.9444 -34.3075 -33.9105 -33.5045
|
|
11.9760 12.3515 14.3825 15.2475 15.8295 16.0659 16.1385 16.1704
|
|
17.0593 18.1094 18.7415 20.0565 33.0473 33.6188 34.0070 34.4620
|
|
|
|
k =-0.2500 0.5000-0.1250 ( 625 PWs) bands (ev):
|
|
|
|
-70.4695 -67.9970 -37.2286 -36.7629 -36.0076 -34.3844 -33.9395 -33.5642
|
|
12.9441 13.9521 14.1489 15.0193 15.7109 16.0916 16.3284 16.8879
|
|
18.6273 18.8125 19.1768 20.5808 27.9720 28.7565 31.8130 32.3347
|
|
|
|
k = 0.5000-0.1250-0.2500 ( 625 PWs) bands (ev):
|
|
|
|
-70.4695 -67.9971 -37.2163 -36.7877 -35.9926 -34.3729 -33.9686 -33.5491
|
|
12.9433 13.9455 14.1546 15.0235 15.7071 16.0894 16.3400 16.8820
|
|
18.6506 18.7722 19.1888 20.5838 27.9718 28.7567 31.8136 32.3337
|
|
|
|
k = 0.6250-0.3750-0.1250 ( 624 PWs) bands (ev):
|
|
|
|
-70.4598 -67.9886 -37.2460 -36.7965 -36.0179 -34.4054 -33.9816 -33.5711
|
|
12.9140 14.3524 14.5586 14.7163 15.5575 16.1485 16.7973 17.4707
|
|
18.9131 19.4246 20.5573 21.8176 24.6673 25.7358 31.1303 31.6420
|
|
|
|
k = 0.1250-0.2500 0.2500 ( 623 PWs) bands (ev):
|
|
|
|
-70.4979 -68.0290 -37.1600 -36.6881 -35.9456 -34.3087 -33.8447 -33.5056
|
|
11.6431 11.8081 14.7591 14.8799 15.7491 15.7881 15.9486 16.0532
|
|
17.0866 18.1786 19.3647 19.7477 32.9737 33.4990 36.0205 36.3063
|
|
|
|
k =-0.3750-0.2500 0.7500 ( 623 PWs) bands (ev):
|
|
|
|
-70.4564 -67.9838 -37.2463 -36.8069 -36.0289 -34.4055 -33.9929 -33.5878
|
|
13.6400 13.7019 14.6480 14.8779 15.7162 16.0561 16.5651 16.9905
|
|
18.9007 19.2908 21.7816 22.9812 26.0933 26.9869 27.3671 28.0221
|
|
|
|
k = 0.1250-0.3750 0.3750 ( 626 PWs) bands (ev):
|
|
|
|
-70.4757 -68.0066 -37.2260 -36.7299 -35.9986 -34.3905 -33.8895 -33.5583
|
|
12.7192 13.4709 14.5927 15.3379 15.4398 15.8412 16.2457 16.3891
|
|
18.3691 19.3197 19.5162 19.8938 27.6039 28.4096 34.3559 34.6232
|
|
|
|
k = 0.2500 0.2500-0.3750 ( 628 PWs) bands (ev):
|
|
|
|
-70.4785 -68.0098 -37.2065 -36.7380 -35.9864 -34.3643 -33.9068 -33.5473
|
|
13.1626 13.4683 14.2708 14.7968 15.5137 15.5647 15.9408 16.0286
|
|
18.5523 19.3941 19.5771 20.0041 30.5284 31.1300 31.2950 31.8118
|
|
|
|
k = 0.1250 0.5000-0.5000 ( 624 PWs) bands (ev):
|
|
|
|
-70.4664 -67.9971 -37.2537 -36.7476 -36.0191 -34.4257 -33.9081 -33.5780
|
|
12.7263 13.8843 14.4848 15.1729 15.8627 16.1670 16.7124 17.1870
|
|
19.3130 19.6204 19.9716 20.4631 24.5702 25.6855 33.7468 33.9902
|
|
|
|
k =-0.6250 0.2500 0.5000 ( 621 PWs) bands (ev):
|
|
|
|
-70.4652 -67.9942 -37.2336 -36.7785 -36.0140 -34.3954 -33.9616 -33.5753
|
|
13.4754 14.3728 14.3887 15.0901 15.2339 15.9970 16.1516 16.2656
|
|
19.4536 19.8206 20.8436 21.8532 25.9695 26.8121 29.7531 30.2911
|
|
|
|
k = 0.2500 0.5000-0.6250 ( 621 PWs) bands (ev):
|
|
|
|
-70.4653 -67.9941 -37.2407 -36.7637 -36.0226 -34.4081 -33.9340 -33.5894
|
|
13.4702 14.3573 14.4157 15.0954 15.2233 15.9977 16.1471 16.2680
|
|
19.4535 19.8196 20.8469 21.8510 25.9674 26.8149 29.7536 30.2902
|
|
|
|
k = 0.3750 0.0000 0.0000 ( 615 PWs) bands (ev):
|
|
|
|
-70.4984 -68.0194 -37.1377 -36.7371 -35.9327 -34.2853 -33.9011 -33.4989
|
|
11.5142 11.9480 14.5058 15.6417 15.7172 16.2164 16.2794 16.5005
|
|
16.6634 17.2610 18.3109 20.1348 35.8934 36.3615 36.8514 36.9840
|
|
|
|
k =-0.1250 0.5000 0.0000 ( 624 PWs) bands (ev):
|
|
|
|
-70.4744 -67.9951 -37.2175 -36.7472 -36.0135 -34.3674 -33.9163 -33.5794
|
|
12.6148 13.6993 13.8193 15.5353 15.9788 16.4121 16.5513 17.1034
|
|
17.3970 17.9830 18.2131 20.4197 30.9514 31.6102 34.3540 34.7997
|
|
|
|
k = 0.5000 0.0000-0.1250 ( 624 PWs) bands (ev):
|
|
|
|
-70.4744 -67.9951 -37.1938 -36.7938 -35.9854 -34.3499 -33.9652 -33.5530
|
|
12.6131 13.6964 13.8205 15.5449 15.9771 16.4031 16.5750 17.0994
|
|
17.3905 17.9389 18.2449 20.4235 30.9509 31.6109 34.3547 34.7983
|
|
|
|
k =-0.2500 0.6250 0.0000 ( 619 PWs) bands (ev):
|
|
|
|
-70.4550 -67.9801 -37.2552 -36.7986 -36.0391 -34.4118 -33.9784 -33.5997
|
|
12.7899 13.7461 14.7054 15.3454 16.0251 16.1969 16.5942 17.9015
|
|
18.3062 19.1564 20.0352 21.6874 25.9511 26.8693 32.7643 33.1769
|
|
|
|
k = 0.6250 0.0000-0.2500 ( 619 PWs) bands (ev):
|
|
|
|
-70.4550 -67.9802 -37.2457 -36.8176 -36.0276 -34.4051 -33.9971 -33.5898
|
|
12.7892 13.7466 14.6981 15.3582 16.0211 16.1941 16.6013 17.8993
|
|
18.2966 19.1619 20.0351 21.6883 25.9508 26.8696 32.7647 33.1762
|
|
|
|
k = 0.6250-0.1250-0.1250 ( 626 PWs) bands (ev):
|
|
|
|
-70.4535 -67.9759 -37.2409 -36.8288 -36.0334 -34.4014 -34.0048 -33.6028
|
|
12.9989 13.1866 14.9975 15.5481 16.1188 16.4696 16.7045 17.4191
|
|
18.0162 18.8730 19.9380 21.6457 28.8466 29.4479 29.6230 29.9963
|
|
|
|
k = 0.7500-0.2500-0.1250 ( 625 PWs) bands (ev):
|
|
|
|
-70.4441 -67.9686 -37.2694 -36.8267 -36.0622 -34.4291 -34.0067 -33.6293
|
|
12.8666 13.1811 15.3520 15.5139 16.0668 16.3546 16.8097 17.6810
|
|
18.3722 19.0880 22.9238 24.0217 25.1117 26.0315 28.4763 29.0796
|
|
|
|
k = 0.3750 0.5000-0.5000 ( 634 PWs) bands (ev):
|
|
|
|
-70.4640 -67.9892 -37.2334 -36.7795 -36.0322 -34.4004 -33.9563 -33.6140
|
|
14.1776 14.4370 14.8785 15.0133 15.0576 15.5282 15.8888 16.0284
|
|
19.8400 19.9784 23.5638 24.2871 25.2954 26.0950 28.3926 28.9432
|
|
|
|
k = 0.6250 0.0000 0.0000 ( 627 PWs) bands (ev):
|
|
|
|
-70.4531 -67.9713 -37.2336 -36.8404 -36.0365 -34.3967 -34.0099 -33.6146
|
|
12.6944 13.0464 14.9367 16.3378 16.4133 16.7244 17.0940 17.3075
|
|
17.4760 18.2895 19.2248 21.2185 31.3898 31.5515 31.8107 31.9701
|
|
|
|
k =-0.1250 0.7500 0.0000 ( 633 PWs) bands (ev):
|
|
|
|
-70.4361 -67.9572 -37.2859 -36.8333 -36.0909 -34.4450 -34.0116 -33.6668
|
|
12.4895 12.6034 15.5222 15.8473 16.5776 16.8446 17.5422 17.8361
|
|
17.9938 19.0336 22.3896 23.4680 27.1184 27.7630 29.6852 30.0371
|
|
|
|
k = 0.7500 0.0000-0.1250 ( 633 PWs) bands (ev):
|
|
|
|
-70.4361 -67.9572 -37.2748 -36.8550 -36.0780 -34.4391 -34.0303 -33.6563
|
|
12.4885 12.6044 15.4975 15.8795 16.5789 16.8488 17.5335 17.8220
|
|
17.9963 19.0407 22.3900 23.4677 27.1172 27.7647 29.6850 30.0368
|
|
|
|
k = 0.8750 0.0000 0.0000 ( 642 PWs) bands (ev):
|
|
|
|
-70.4224 -67.9423 -37.3038 -36.8708 -36.1135 -34.4705 -34.0501 -33.6976
|
|
12.0231 12.0286 15.3743 15.4738 17.6094 17.6654 17.7521 18.7046
|
|
18.8543 19.0170 25.1679 25.6950 27.6147 27.7805 27.8481 28.0134
|
|
|
|
the Fermi energy is 17.4782 ev
|
|
|
|
! total energy = -254.34162451 Ry
|
|
Harris-Foulkes estimate = -254.34162451 Ry
|
|
estimated scf accuracy < 8.0E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -114.26231384 Ry
|
|
hartree contribution = 66.59403091 Ry
|
|
xc contribution = -34.78908836 Ry
|
|
ewald contribution = -171.88999319 Ry
|
|
Hubbard energy = 0.00581443 Ry
|
|
smearing contrib. (-TS) = -0.00007447 Ry
|
|
|
|
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.07 Bohr mag/cell
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
Writing output data file Fe.save
|
|
|
|
init_run : 1.71s CPU 1.84s WALL ( 1 calls)
|
|
electrons : 72.60s CPU 100.55s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 1.07s CPU 1.12s WALL ( 1 calls)
|
|
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 54.74s CPU 76.00s WALL ( 20 calls)
|
|
sum_band : 13.76s CPU 19.27s WALL ( 20 calls)
|
|
v_of_rho : 0.57s CPU 0.76s WALL ( 21 calls)
|
|
newd : 3.56s CPU 4.20s WALL ( 21 calls)
|
|
mix_rho : 0.08s CPU 0.15s WALL ( 20 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.35s CPU 0.35s WALL ( 2352 calls)
|
|
cegterg : 52.66s CPU 73.26s WALL ( 1120 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 3.28s CPU 3.55s WALL ( 1120 calls)
|
|
addusdens : 2.63s CPU 3.21s WALL ( 20 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 31.88s CPU 45.48s WALL ( 3645 calls)
|
|
s_psi : 3.14s CPU 3.35s WALL ( 3701 calls)
|
|
g_psi : 0.09s CPU 0.09s WALL ( 2469 calls)
|
|
cdiaghg : 6.13s CPU 8.14s WALL ( 3589 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 28.65s CPU 40.82s WALL ( 3645 calls)
|
|
h_psi:calbec : 2.74s CPU 4.04s WALL ( 3645 calls)
|
|
vloc_psi : 23.22s CPU 33.72s WALL ( 3645 calls)
|
|
add_vuspsi : 2.67s CPU 3.06s WALL ( 3645 calls)
|
|
vhpsi : 3.07s CPU 4.53s WALL ( 3645 calls)
|
|
|
|
General routines
|
|
calbec : 3.96s CPU 5.75s WALL ( 4821 calls)
|
|
fft : 0.48s CPU 0.98s WALL ( 1007 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 164 calls)
|
|
fftw : 23.83s CPU 37.39s WALL ( 313076 calls)
|
|
interpolate : 0.10s CPU 0.19s WALL ( 164 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 112 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 7.84s CPU 19.56s WALL ( 314247 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.97s CPU 1.34s WALL ( 20 calls)
|
|
vhpsi : 3.07s CPU 4.53s WALL ( 3645 calls)
|
|
|
|
PWSCF : 1m15.21s CPU 1m43.34s WALL
|
|
|
|
|
|
This run was terminated on: 17:30: 9 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|