mirror of https://gitlab.com/QEF/q-e.git
611 lines
26 KiB
Plaintext
611 lines
26 KiB
Plaintext
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Program PWSCF v.7.0 starts on 1Jun2022 at 15:33:35
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 1 processors
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MPI processes distributed on 1 nodes
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552 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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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) = 4
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 129 129 55 959 959 249
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Using Slab Decomposition
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bravais-lattice index = 3
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lattice parameter (alat) = 5.4060 a.u.
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unit-cell volume = 78.9947 (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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-12
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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 PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.406000 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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/scratch/obaseggi/q-e-develop/pseudo/Fe.lda-pseudoDojo.UPF
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MD5 check sum: b1fb9d3cb1d156aba92c681262384fac
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Pseudo is Norm-conserving + core correction, Zval = 16.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1408 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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atomic species valence mass pseudopotential
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Fe 16.00 55.85000 Fe( 1.00)
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No symmetry 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= 27 Gaussian smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
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k( 2) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
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k( 3) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370
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k( 4) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
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k( 5) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 6) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0370370
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k( 7) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370
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k( 8) = ( 0.3333333 -0.6666667 0.3333333), wk = 0.0370370
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k( 9) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 11) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0370370
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k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
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k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
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k( 14) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370
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k( 15) = ( 0.0000000 0.6666667 -0.0000000), wk = 0.0370370
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k( 16) = ( 0.6666667 -0.3333333 0.3333333), wk = 0.0370370
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k( 17) = ( 0.6666667 -0.6666667 0.6666667), wk = 0.0370370
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k( 18) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.0370370
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k( 19) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 20) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0370370
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k( 21) = ( -0.3333333 0.3333333 -0.6666667), wk = 0.0370370
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k( 22) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0370370
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k( 23) = ( -0.6666667 0.0000000 -0.0000000), wk = 0.0370370
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k( 24) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370
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k( 25) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0370370
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k( 26) = ( 0.0000000 -0.6666667 -0.0000000), wk = 0.0370370
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k( 27) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0370370
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Dense grid: 959 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 5.55 MB
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Check: negative core charge= -0.006143
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.9312 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 15.9997, renormalised to 16.0000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 14.470090 (integrated on a sphere of radius 0.357)
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magnetization : 0.000000 0.000000 2.170514
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magnetization/charge: 0.000000 0.000000 0.150000
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polar coord.: r, theta, phi [deg] : 2.170514 0.000000 360.000000
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==============================================================================
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Starting wfcs are 20 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.6
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total cpu time spent up to now is 0.6 secs
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total energy = -235.06487976 Ry
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estimated scf accuracy < 10.85308878 Ry
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total magnetization = 0.00 0.00 1.03 Bohr mag/cell
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absolute magnetization = 1.03 Bohr mag/cell
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -233.14410197 Ry
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estimated scf accuracy < 3.21415496 Ry
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total magnetization = -0.00 0.00 1.03 Bohr mag/cell
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absolute magnetization = 1.03 Bohr mag/cell
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -233.69632507 Ry
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estimated scf accuracy < 0.21739860 Ry
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total magnetization = 0.00 0.00 1.41 Bohr mag/cell
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absolute magnetization = 1.41 Bohr mag/cell
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.36E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -233.66992068 Ry
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estimated scf accuracy < 0.18510792 Ry
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total magnetization = 0.00 0.00 1.12 Bohr mag/cell
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absolute magnetization = 1.12 Bohr mag/cell
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iteration # 5 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.16E-03, avg # of iterations = 2.1
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total cpu time spent up to now is 1.9 secs
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total energy = -233.70365164 Ry
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estimated scf accuracy < 0.00029105 Ry
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total magnetization = 0.00 0.00 1.30 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.82E-06, avg # of iterations = 3.4
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total cpu time spent up to now is 2.2 secs
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total energy = -233.70375282 Ry
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estimated scf accuracy < 0.00013039 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 8.15E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 2.5 secs
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total energy = -233.70376754 Ry
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estimated scf accuracy < 0.00001071 Ry
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total magnetization = 0.00 0.00 1.30 Bohr mag/cell
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absolute magnetization = 1.30 Bohr mag/cell
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.69E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.8 secs
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total energy = -233.70377137 Ry
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estimated scf accuracy < 0.00000184 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.15E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 3.1 secs
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total energy = -233.70377096 Ry
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estimated scf accuracy < 0.00000076 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 10 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.77E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.4 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 11 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 8.31E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 3.6 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 3.2E-09 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 12 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.02E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 3.9 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 1.9E-10 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 13 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.16E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 4.2 secs
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total energy = -233.70377114 Ry
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estimated scf accuracy < 1.1E-09 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 14 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.16E-12, avg # of iterations = 2.2
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total cpu time spent up to now is 4.5 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 3.7E-10 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 15 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.16E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 4.8 secs
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total energy = -233.70377112 Ry
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estimated scf accuracy < 1.9E-10 Ry
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total magnetization = 0.00 0.00 1.31 Bohr mag/cell
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absolute magnetization = 1.31 Bohr mag/cell
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iteration # 16 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.16E-12, avg # of iterations = 3.1
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total cpu time spent up to now is 5.2 secs
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total energy = -233.70377114 Ry
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estimated scf accuracy < 1.3E-11 Ry
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total magnetization = 0.00 0.00 1.30 Bohr mag/cell
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absolute magnetization = 1.30 Bohr mag/cell
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iteration # 17 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 3.1
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total cpu time spent up to now is 5.5 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 2.9E-12 Ry
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total magnetization = 0.00 0.00 1.30 Bohr mag/cell
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absolute magnetization = 1.30 Bohr mag/cell
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iteration # 18 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 5.8 secs
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total energy = -233.70377115 Ry
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estimated scf accuracy < 1.0E-12 Ry
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total magnetization = 0.00 0.00 1.30 Bohr mag/cell
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absolute magnetization = 1.30 Bohr mag/cell
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iteration # 19 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 13.795536 (integrated on a sphere of radius 0.357)
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magnetization : 0.000278 0.000212 1.197442
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magnetization/charge: 0.000020 0.000015 0.086799
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polar coord.: r, theta, phi [deg] : 1.197442 0.016734 37.281864
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==============================================================================
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total cpu time spent up to now is 6.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev):
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-106.6032-106.0270 -52.0241 -52.0241 -52.0241 -51.1418 -51.1418 -51.1418
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8.7625 9.3305 16.6971 16.6971 16.6971 17.8095 17.8095 17.8095
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22.7544 22.7544 23.8961 23.8961 44.0658 44.0659 44.0659 44.5032
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k = 0.0000-0.3333 0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k = 0.0000 0.3333-0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
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k =-0.3333 0.3333 0.0000 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
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k =-0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
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k =-0.3333 0.6667-0.3333 ( 122 PWs) bands (ev):
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-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
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16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
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24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
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k = 0.3333-0.3333 0.0000 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
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25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
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k = 0.3333-0.6667 0.3333 ( 122 PWs) bands (ev):
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-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
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16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
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24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
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k = 0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
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-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
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13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
|
|
|
|
k = 0.3333-0.3333 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.3333 0.3333-0.0000 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.0000 0.6667-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k = 0.6667-0.3333 0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.6667-0.6667 0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
k =-0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
|
|
|
|
k =-0.3333-0.3333-0.0000 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
|
|
|
|
k =-0.3333 0.3333-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.6667 0.3333-0.3333 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k =-0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.5544
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 122 PWs) bands (ev):
|
|
|
|
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
|
|
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
|
|
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
|
|
|
|
k = 0.0000-0.3333-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
|
|
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
|
|
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
|
|
|
|
k = 0.0000-0.6667-0.0000 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.5547
|
|
|
|
k = 0.0000 0.0000-0.6667 ( 116 PWs) bands (ev):
|
|
|
|
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
|
|
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
|
|
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
|
|
|
|
the Fermi energy is 24.1850 ev
|
|
|
|
! total energy = -233.70377115 Ry
|
|
estimated scf accuracy < 2.5E-13 Ry
|
|
smearing contrib. (-TS) = -0.00716347 Ry
|
|
internal energy E=F+TS = -233.69660767 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -66.50353560 Ry
|
|
hartree contribution = 35.69499539 Ry
|
|
xc contribution = -30.55292809 Ry
|
|
ewald contribution = -172.33513937 Ry
|
|
|
|
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
|
|
absolute magnetization = 1.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 19 iterations
|
|
|
|
Writing all to output data dir /scratch/obaseggi/q-e-develop/tempdir/Fe.save/
|
|
|
|
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 5.74s CPU 5.95s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.91s CPU 5.08s WALL ( 19 calls)
|
|
sum_band : 0.80s CPU 0.84s WALL ( 19 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 20 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 19 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 1053 calls)
|
|
init_us_2:cp : 0.02s CPU 0.03s WALL ( 1053 calls)
|
|
cegterg : 4.77s CPU 4.93s WALL ( 513 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.74s CPU 0.76s WALL ( 1687 calls)
|
|
h_psi : 3.75s CPU 3.89s WALL ( 1714 calls)
|
|
g_psi : 0.03s CPU 0.03s WALL ( 1174 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 1714 calls)
|
|
vloc_psi : 3.63s CPU 3.77s WALL ( 1714 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 1714 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.04s WALL ( 1714 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 174 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
|
|
fftw : 3.53s CPU 3.67s WALL ( 149924 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 5.87s CPU 6.15s WALL
|
|
|
|
|
|
This run was terminated on: 15:33:41 1Jun2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|