mirror of https://gitlab.com/QEF/q-e.git
802 lines
34 KiB
Plaintext
802 lines
34 KiB
Plaintext
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Program PWSCF v.6.5 starts on 1May2020 at 19: 4:22
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Fft bands division: nmany = 1
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Reading input from noncolin-constrain_total.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 76 38 13 841 301 62
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Max 77 39 14 842 302 63
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Sum 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-09
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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2 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= 32 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 0.2500000), wk = 0.0312500
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k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
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k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
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k( 9) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0312500
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k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
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k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
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k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
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k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500
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k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
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k( 20) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
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k( 22) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 24) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500
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k( 25) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500
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k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
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k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500
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k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
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k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500
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k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 5.93 MB
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Estimated total dynamical RAM > 23.73 MB
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Check: negative core charge= -0.000013
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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External magnetic field: -1.40219 -1.85888 -2.32843
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 1.418059 1.881828 2.356304
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magnetization/charge: 0.212774 0.282360 0.353553
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polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
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==============================================================================
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Starting wfcs are 12 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 12.8
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External magnetic field: 0.13053 0.17361 0.21704
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total cpu time spent up to now is 1.0 secs
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total energy = -49.81539999 Ry
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estimated scf accuracy < 2.17641065 Ry
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total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell
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absolute magnetization = 8.00 Bohr mag/cell
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Magnetic field = 0.1305319 0.1736065 0.2170426 Ry
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lambda = 0.50 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.5
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External magnetic field: -0.20555 -0.27320 -0.34157
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total cpu time spent up to now is 1.5 secs
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total energy = -54.07269975 Ry
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estimated scf accuracy < 0.19805722 Ry
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total magnetization = 1.60 2.13 2.66 Bohr mag/cell
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absolute magnetization = 3.77 Bohr mag/cell
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Magnetic field = -0.2055461 -0.2732014 -0.3415721 Ry
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lambda = 0.50 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.48E-03, avg # of iterations = 4.1
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External magnetic field: 0.06895 0.09175 0.11469
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total cpu time spent up to now is 1.8 secs
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total energy = -53.90095332 Ry
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estimated scf accuracy < 0.65457376 Ry
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total magnetization = -1.98 -2.63 -3.29 Bohr mag/cell
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absolute magnetization = 4.65 Bohr mag/cell
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Magnetic field = 0.0689470 0.0917501 0.1146924 Ry
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lambda = 0.50 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.48E-03, avg # of iterations = 1.2
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External magnetic field: -0.00625 -0.00835 -0.01044
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total cpu time spent up to now is 2.0 secs
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total energy = -55.39060334 Ry
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estimated scf accuracy < 0.14125933 Ry
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total magnetization = 1.36 1.81 2.26 Bohr mag/cell
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absolute magnetization = 3.19 Bohr mag/cell
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Magnetic field = -0.0062474 -0.0083508 -0.0104355 Ry
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lambda = 0.50 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.77E-03, avg # of iterations = 1.0
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External magnetic field: -0.00303 -0.00394 -0.00496
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total cpu time spent up to now is 2.1 secs
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total energy = -55.54132576 Ry
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estimated scf accuracy < 0.00206867 Ry
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total magnetization = 0.27 0.36 0.45 Bohr mag/cell
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absolute magnetization = 0.70 Bohr mag/cell
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Magnetic field = -0.0030253 -0.0039446 -0.0049565 Ry
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lambda = 0.50 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 3.8
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External magnetic field: -0.03084 -0.03751 -0.04777
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total cpu time spent up to now is 2.4 secs
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total energy = -55.53514586 Ry
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estimated scf accuracy < 0.00209323 Ry
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total magnetization = 0.39 0.52 0.64 Bohr mag/cell
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absolute magnetization = 0.95 Bohr mag/cell
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Magnetic field = -0.0308394 -0.0375054 -0.0477658 Ry
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lambda = 0.50 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 2.6
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External magnetic field: -0.02280 -0.03902 -0.04663
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total cpu time spent up to now is 2.6 secs
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total energy = -55.59895292 Ry
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estimated scf accuracy < 0.11961292 Ry
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total magnetization = -0.65 -0.74 -0.96 Bohr mag/cell
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absolute magnetization = 1.38 Bohr mag/cell
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Magnetic field = -0.0227992 -0.0390249 -0.0466284 Ry
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lambda = 0.50 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 2.7
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External magnetic field: -0.02001 -0.02397 -0.03063
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total cpu time spent up to now is 2.9 secs
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total energy = -55.55694926 Ry
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estimated scf accuracy < 0.10976315 Ry
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total magnetization = -0.38 -0.82 -0.94 Bohr mag/cell
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absolute magnetization = 1.30 Bohr mag/cell
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Magnetic field = -0.0200101 -0.0239745 -0.0306333 Ry
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lambda = 0.50 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: -0.01540 -0.02046 -0.02559
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total cpu time spent up to now is 3.0 secs
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total energy = -55.55458981 Ry
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estimated scf accuracy < 0.04504386 Ry
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total magnetization = -0.31 -0.30 -0.40 Bohr mag/cell
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absolute magnetization = 0.59 Bohr mag/cell
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Magnetic field = -0.0153968 -0.0204644 -0.0255933 Ry
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lambda = 0.50 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: 0.00087 0.00132 0.00169
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total cpu time spent up to now is 3.2 secs
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total energy = -55.51757871 Ry
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estimated scf accuracy < 0.02657270 Ry
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total magnetization = -0.13 -0.17 -0.21 Bohr mag/cell
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absolute magnetization = 0.30 Bohr mag/cell
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Magnetic field = 0.0008742 0.0013161 0.0016923 Ry
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lambda = 0.50 Ry
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iteration # 11 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: 0.00187 0.00267 0.00270
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total cpu time spent up to now is 3.4 secs
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total energy = -55.54590628 Ry
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estimated scf accuracy < 0.00596753 Ry
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total magnetization = 0.48 0.64 0.81 Bohr mag/cell
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absolute magnetization = 1.15 Bohr mag/cell
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Magnetic field = 0.0018745 0.0026727 0.0026966 Ry
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lambda = 0.50 Ry
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iteration # 12 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: 0.00132 0.00178 0.00219
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total cpu time spent up to now is 3.5 secs
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total energy = -55.54547997 Ry
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estimated scf accuracy < 0.00757216 Ry
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total magnetization = 0.51 0.69 0.84 Bohr mag/cell
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absolute magnetization = 1.21 Bohr mag/cell
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Magnetic field = 0.0013174 0.0017798 0.0021899 Ry
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lambda = 0.50 Ry
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iteration # 13 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: -0.00416 -0.00541 -0.00673
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total cpu time spent up to now is 3.7 secs
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total energy = -55.54074089 Ry
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estimated scf accuracy < 0.00668004 Ry
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total magnetization = 0.50 0.66 0.83 Bohr mag/cell
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absolute magnetization = 1.18 Bohr mag/cell
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Magnetic field = -0.0041552 -0.0054078 -0.0067294 Ry
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lambda = 0.50 Ry
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iteration # 14 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-05, avg # of iterations = 1.0
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External magnetic field: -0.00477 -0.00619 -0.00779
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total cpu time spent up to now is 3.8 secs
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total energy = -55.54267011 Ry
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estimated scf accuracy < 0.00038162 Ry
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total magnetization = 0.34 0.46 0.57 Bohr mag/cell
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absolute magnetization = 0.84 Bohr mag/cell
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Magnetic field = -0.0047748 -0.0061947 -0.0077913 Ry
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lambda = 0.50 Ry
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iteration # 15 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.77E-06, avg # of iterations = 1.0
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External magnetic field: -0.00473 -0.00633 -0.00793
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total cpu time spent up to now is 4.0 secs
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total energy = -55.54263445 Ry
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estimated scf accuracy < 0.00018963 Ry
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total magnetization = 0.32 0.43 0.54 Bohr mag/cell
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absolute magnetization = 0.81 Bohr mag/cell
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Magnetic field = -0.0047348 -0.0063328 -0.0079285 Ry
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lambda = 0.50 Ry
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iteration # 16 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.37E-06, avg # of iterations = 1.0
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External magnetic field: -0.00601 -0.00810 -0.01005
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total cpu time spent up to now is 4.2 secs
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total energy = -55.54260662 Ry
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estimated scf accuracy < 0.00004906 Ry
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total magnetization = 0.32 0.43 0.53 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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Magnetic field = -0.0060134 -0.0081010 -0.0100464 Ry
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lambda = 0.50 Ry
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iteration # 17 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.13E-07, avg # of iterations = 1.7
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External magnetic field: -0.00581 -0.00784 -0.00972
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total cpu time spent up to now is 4.4 secs
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total energy = -55.54270610 Ry
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estimated scf accuracy < 0.00012499 Ry
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total magnetization = 0.28 0.37 0.47 Bohr mag/cell
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absolute magnetization = 0.71 Bohr mag/cell
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Magnetic field = -0.0058121 -0.0078398 -0.0097228 Ry
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lambda = 0.50 Ry
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iteration # 18 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.13E-07, avg # of iterations = 1.0
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External magnetic field: -0.00537 -0.00674 -0.00876
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total cpu time spent up to now is 4.5 secs
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total energy = -55.54263017 Ry
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estimated scf accuracy < 0.00007778 Ry
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total magnetization = 0.29 0.38 0.48 Bohr mag/cell
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absolute magnetization = 0.73 Bohr mag/cell
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Magnetic field = -0.0053729 -0.0067366 -0.0087607 Ry
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lambda = 0.50 Ry
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iteration # 19 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.13E-07, avg # of iterations = 1.0
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External magnetic field: -0.00506 -0.00686 -0.00884
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total cpu time spent up to now is 4.7 secs
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total energy = -55.54266064 Ry
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estimated scf accuracy < 0.00001018 Ry
|
|
|
|
total magnetization = 0.30 0.42 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0050573 -0.0068615 -0.0088419 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00504 -0.00672 -0.00838
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -55.54265469 Ry
|
|
estimated scf accuracy < 0.00001076 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0050414 -0.0067161 -0.0083782 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00522 -0.00691 -0.00866
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -55.54265812 Ry
|
|
estimated scf accuracy < 0.00000759 Ry
|
|
|
|
total magnetization = 0.31 0.42 0.52 Bohr mag/cell
|
|
absolute magnetization = 0.78 Bohr mag/cell
|
|
Magnetic field = -0.0052208 -0.0069089 -0.0086564 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00524 -0.00698 -0.00872
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -55.54266112 Ry
|
|
estimated scf accuracy < 0.00000036 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052373 -0.0069798 -0.0087230 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.55E-09, avg # of iterations = 1.6
|
|
External magnetic field: -0.00522 -0.00696 -0.00870
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -55.54266092 Ry
|
|
estimated scf accuracy < 4.3E-09 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052247 -0.0069617 -0.0087032 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-11, avg # of iterations = 4.0
|
|
External magnetic field: -0.00524 -0.00698 -0.00873
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -55.54266135 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052386 -0.0069824 -0.0087282 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-11, avg # of iterations = 1.0
|
|
External magnetic field: -0.00523 -0.00698 -0.00872
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -55.54266129 Ry
|
|
estimated scf accuracy < 4.7E-09 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052344 -0.0069787 -0.0087247 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-11, avg # of iterations = 1.0
|
|
External magnetic field: -0.00523 -0.00697 -0.00872
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -55.54266116 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052310 -0.0069730 -0.0087163 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-11, avg # of iterations = 1.0
|
|
External magnetic field: -0.00527 -0.00708 -0.00885
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411954
|
|
magnetization : 0.313981 0.418694 0.523364
|
|
magnetization/charge: 0.048968 0.065299 0.081623
|
|
polar coord.: r, theta, phi [deg] : 0.740134 44.998883 53.133577
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0192 7.2658 12.7773 12.7773 13.0535 13.0535 13.1493 13.4496
|
|
13.7120 14.2445 14.6583 15.2612 36.1501 36.3265 38.4755 38.4755
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2257 9.4299 11.8560 11.8560 12.0919 12.0919 14.4016 14.4016
|
|
14.9730 14.9731 15.4513 15.7594 31.7485 31.7485 31.8513 31.8513
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3717 11.3717 11.6209 11.6209 11.8570 12.0511 14.8161 14.8161
|
|
15.2109 15.2109 22.7194 22.7194 22.7676 22.7677 25.1800 25.2429
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6178
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4237 10.5239 10.6565 10.8384 14.5455 14.5455 14.8609 14.8609
|
|
15.1403 15.5109 20.3030 20.3038 27.6546 27.6546 27.8208 27.8208
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0192 7.2658 12.7773 12.7773 13.0535 13.0535 13.1493 13.4496
|
|
13.7120 14.2445 14.6584 15.2612 36.1501 36.3265 38.4755 38.4755
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0192 7.2659 12.7773 12.7773 13.0535 13.0535 13.1493 13.4496
|
|
13.7120 14.2445 14.6583 15.2612 36.1501 36.3265 38.4755 38.4756
|
|
|
|
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0620 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0620 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0621 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0620 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0854
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0620 10.0833 12.0925 12.3338 12.4667 12.6970 14.0198 14.4417
|
|
15.2795 15.6513 15.9461 16.2975 26.5257 26.5302 33.8888 34.0855
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2257 9.4299 11.8560 11.8560 12.0919 12.0919 14.4016 14.4016
|
|
14.9730 14.9731 15.4513 15.7594 31.7485 31.7485 31.8513 31.8513
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2257 9.4299 11.8560 11.8560 12.0919 12.0919 14.4016 14.4016
|
|
14.9730 14.9731 15.4513 15.7594 31.7485 31.7485 31.8513 31.8513
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2257 9.4299 11.8560 11.8560 12.0919 12.0919 14.4016 14.4016
|
|
14.9730 14.9731 15.4513 15.7594 31.7485 31.7485 31.8513 31.8513
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3717 11.3717 11.6209 11.6209 11.8570 12.0511 14.8161 14.8161
|
|
15.2109 15.2109 22.7194 22.7194 22.7676 22.7677 25.1800 25.2429
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3717 11.3717 11.6209 11.6209 11.8570 12.0511 14.8161 14.8161
|
|
15.2109 15.2109 22.7194 22.7194 22.7676 22.7677 25.1800 25.2429
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3717 11.3717 11.6209 11.6209 11.8570 12.0511 14.8161 14.8161
|
|
15.2109 15.2109 22.7194 22.7194 22.7676 22.7677 25.1800 25.2429
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6178
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6178
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6178
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6179
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.6063 10.7232 11.3850 11.5774 12.9671 13.0330 14.5434 14.6605
|
|
15.0963 15.2773 19.5181 19.5870 23.3726 23.4436 29.5068 29.6178
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4237 10.5239 10.6565 10.8384 14.5455 14.5455 14.8609 14.8609
|
|
15.1403 15.5109 20.3030 20.3038 27.6546 27.6546 27.8208 27.8208
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4237 10.5240 10.6565 10.8383 14.5455 14.5455 14.8609 14.8609
|
|
15.1403 15.5109 20.3030 20.3038 27.6546 27.6546 27.8208 27.8208
|
|
|
|
the Fermi energy is 14.8382 ev
|
|
|
|
! total energy = -55.54266327 Ry
|
|
estimated scf accuracy < 9.1E-10 Ry
|
|
smearing contrib. (-TS) = -0.00697900 Ry
|
|
internal energy E=F+TS = -55.53568427 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 8.97363133 Ry
|
|
hartree contribution = 6.02759351 Ry
|
|
xc contribution = -25.89229704 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0052689 -0.0070818 -0.0088486 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 27 iterations
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 5.53s CPU 6.00s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.77s CPU 5.16s WALL ( 27 calls)
|
|
sum_band : 0.68s CPU 0.75s WALL ( 27 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 28 calls)
|
|
newd : 0.04s CPU 0.04s WALL ( 28 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 27 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 1760 calls)
|
|
cegterg : 4.68s CPU 5.07s WALL ( 864 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.86s CPU 2.00s WALL ( 2717 calls)
|
|
h_psi : 2.33s CPU 2.53s WALL ( 2749 calls)
|
|
s_psi : 0.05s CPU 0.05s WALL ( 2749 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 1853 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.12s CPU 0.13s WALL ( 2749 calls)
|
|
vloc_psi : 2.12s CPU 2.31s WALL ( 2749 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 2749 calls)
|
|
|
|
General routines
|
|
calbec : 0.14s CPU 0.16s WALL ( 3613 calls)
|
|
fft : 0.03s CPU 0.03s WALL ( 574 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 220 calls)
|
|
fftw : 2.18s CPU 2.38s WALL ( 160028 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 112 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.28s CPU 0.30s WALL ( 160822 calls)
|
|
fft_scatt_yz : 0.83s CPU 0.91s WALL ( 160822 calls)
|
|
|
|
PWSCF : 5.70s CPU 6.21s WALL
|
|
|
|
|
|
This run was terminated on: 19: 4:28 1May2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|