mirror of https://gitlab.com/QEF/q-e.git
724 lines
30 KiB
Plaintext
724 lines
30 KiB
Plaintext
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Program PWSCF v.6.5 starts on 21Apr2020 at 15:40:43
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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 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from lda+U_kind1_noncollin.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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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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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 467 229 77 6363 2243 429
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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 = 35.0000 Ry
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charge density cutoff = 280.0000 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
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( 1 4 3 4 0 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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/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/test-suite/..//pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
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MD5 check sum: d52b7f5db05852f7cd370f850bf86523
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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= 11 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 0.2500000), wk = 0.0625000
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k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.1250000
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k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.1250000
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k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000
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k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.1250000
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k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0625000
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k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 8) = ( -0.2500000 0.5000000 0.0000000), wk = 0.1250000
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k( 9) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.1250000
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k( 10) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0625000
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k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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Dense grid: 6363 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 2243 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 79.26 MB
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Check: negative core charge= -0.000449
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 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 : 14.478228
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magnetization : 7.239114 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] : 7.239114 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 wfcs are 26 randomized atomic wfcs
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total cpu time spent up to now is 1.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.5
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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) = 3.49041 3.49041 6.98082
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eigenvalues:
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0.392 0.396 0.403 0.403 0.411 0.992 0.992 0.995 0.997 0.998
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eigenvectors:
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0.157 0.000 0.125 0.000 0.218 0.077 0.000 0.000 0.125 0.297
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0.000 0.250 0.000 0.250 0.000 0.000 0.250 0.250 0.000 0.000
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0.291 0.000 0.000 0.000 0.209 0.397 0.000 0.000 0.000 0.103
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0.052 0.000 0.375 0.000 0.073 0.026 0.000 0.000 0.375 0.099
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0.000 0.250 0.000 0.250 0.000 0.000 0.250 0.250 0.000 0.000
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0.157 0.000 0.125 0.000 0.218 0.077 0.000 0.000 0.125 0.297
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0.000 0.250 0.000 0.250 0.000 0.000 0.250 0.250 0.000 0.000
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0.291 0.000 0.000 0.000 0.209 0.397 0.000 0.000 0.000 0.103
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0.052 0.000 0.375 0.000 0.073 0.026 0.000 0.000 0.375 0.099
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0.000 0.250 0.000 0.250 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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0.700 0.000 0.003 0.000 0.000 0.297 0.005 0.005 0.000 0.000
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0.000 0.697 0.003 0.000 0.001 0.005 0.297 0.000 0.003 0.002
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0.003 0.003 0.697 0.002 0.000 0.005 0.000 0.297 0.003 0.003
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0.000 0.000 0.002 0.700 0.006 0.000 0.003 0.003 0.297 0.000
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0.000 0.001 0.000 0.006 0.697 0.000 0.002 0.003 0.000 0.297
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0.297 0.005 0.005 0.000 0.000 0.700 0.000 0.003 0.000 0.000
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0.005 0.297 0.000 0.003 0.002 0.000 0.697 0.003 0.000 0.001
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0.005 0.000 0.297 0.003 0.003 0.003 0.003 0.697 0.002 0.000
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0.000 0.003 0.003 0.297 0.000 0.000 0.000 0.002 0.700 0.006
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0.000 0.002 0.003 0.000 0.297 0.000 0.001 0.000 0.006 0.697
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atomic mx, my, mz = 2.969251 -0.000000 0.000000
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N of occupied +U levels = 6.980816
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--- exit write_ns ---
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total cpu time spent up to now is 2.2 secs
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total energy = -254.05792969 Ry
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estimated scf accuracy < 0.60697849 Ry
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total magnetization = 3.19 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.29 Bohr mag/cell
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iteration # 2 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.79E-03, avg # of iterations = 1.9
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total cpu time spent up to now is 2.8 secs
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total energy = -254.09267527 Ry
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estimated scf accuracy < 0.11406160 Ry
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total magnetization = 3.20 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.20 Bohr mag/cell
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iteration # 3 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.13E-04, 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 = -254.11377139 Ry
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estimated scf accuracy < 0.16736564 Ry
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total magnetization = 2.56 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.74 Bohr mag/cell
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iteration # 4 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.13E-04, avg # of iterations = 2.5
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total cpu time spent up to now is 3.9 secs
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total energy = -254.14538590 Ry
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estimated scf accuracy < 0.00468482 Ry
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total magnetization = 2.45 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.65 Bohr mag/cell
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iteration # 5 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.93E-05, avg # of iterations = 2.8
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total cpu time spent up to now is 4.5 secs
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total energy = -254.14821122 Ry
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estimated scf accuracy < 0.00109603 Ry
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total magnetization = 2.24 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.51 Bohr mag/cell
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iteration # 6 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.85E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 5.0 secs
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total energy = -254.14910903 Ry
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estimated scf accuracy < 0.00068225 Ry
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total magnetization = 2.14 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.42 Bohr mag/cell
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iteration # 7 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.26E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 5.5 secs
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total energy = -254.14981244 Ry
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estimated scf accuracy < 0.00047283 Ry
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total magnetization = 2.08 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.36 Bohr mag/cell
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iteration # 8 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.96E-06, avg # of iterations = 2.4
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total cpu time spent up to now is 6.0 secs
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total energy = -254.15019731 Ry
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estimated scf accuracy < 0.00052692 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.28 Bohr mag/cell
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iteration # 9 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.96E-06, avg # of iterations = 1.7
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total cpu time spent up to now is 6.5 secs
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total energy = -254.15046191 Ry
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estimated scf accuracy < 0.00030067 Ry
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total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.26 Bohr mag/cell
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iteration # 10 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-06, avg # of iterations = 1.2
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total cpu time spent up to now is 7.0 secs
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total energy = -254.15077791 Ry
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estimated scf accuracy < 0.00031211 Ry
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total magnetization = 1.99 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 11 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 7.5 secs
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total energy = -254.15086322 Ry
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estimated scf accuracy < 0.00007040 Ry
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total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 12 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.40E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 8.0 secs
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total energy = -254.15087954 Ry
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estimated scf accuracy < 0.00001290 Ry
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total magnetization = 2.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 13 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.06E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 8.5 secs
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total energy = -254.15088255 Ry
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estimated scf accuracy < 0.00000913 Ry
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total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 14 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.70E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 9.2 secs
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total energy = -254.15088864 Ry
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estimated scf accuracy < 0.00000813 Ry
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total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 15 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.08E-08, avg # of iterations = 1.4
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total cpu time spent up to now is 9.8 secs
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total energy = -254.15088985 Ry
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estimated scf accuracy < 0.00000222 Ry
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total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 16 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.39E-08, avg # of iterations = 1.9
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total cpu time spent up to now is 10.3 secs
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total energy = -254.15089463 Ry
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estimated scf accuracy < 0.00000361 Ry
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total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 17 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.39E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 10.8 secs
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total energy = -254.15089655 Ry
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estimated scf accuracy < 0.00000024 Ry
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total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 18 ecut= 35.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-09, avg # of iterations = 2.1
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total cpu time spent up to now is 11.4 secs
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total energy = -254.15089842 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.27 Bohr mag/cell
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iteration # 19 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -254.15089858 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -254.15089862 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -254.15089867 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 1.6
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
total energy = -254.15089867 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 2.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -254.15089846 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.66E-11, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
total energy = -254.15089877 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.11E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
total energy = -254.15089881 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 15.7 secs
|
|
|
|
total energy = -254.15089880 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
total magnetization = 2.00 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -254.15089879 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
total magnetization = 2.00 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 35.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.23E-12, avg # of iterations = 2.1
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 14.493326
|
|
magnetization : 2.125144 0.000000 -0.000000
|
|
magnetization/charge: 0.146629 0.000000 -0.000000
|
|
polar coord.: r, theta, phi [deg] : 2.125144 90.000000 0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.8 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) = 3.69213 3.69213 7.38426
|
|
eigenvalues:
|
|
0.353 0.356 0.637 0.650 0.670 0.921 0.927 0.932 0.969 0.969
|
|
eigenvectors:
|
|
0.370 0.124 0.000 0.004 0.000 0.001 0.001 0.010 0.125 0.365
|
|
0.000 0.002 0.249 0.001 0.250 0.248 0.248 0.000 0.000 0.000
|
|
0.006 0.000 0.001 0.492 0.000 0.002 0.000 0.486 0.000 0.013
|
|
0.123 0.373 0.000 0.001 0.000 0.000 0.002 0.003 0.375 0.122
|
|
0.000 0.002 0.249 0.001 0.250 0.248 0.248 0.000 0.000 0.000
|
|
0.370 0.124 0.000 0.004 0.000 0.001 0.001 0.010 0.125 0.365
|
|
0.000 0.002 0.249 0.001 0.250 0.248 0.248 0.000 0.000 0.000
|
|
0.006 0.000 0.001 0.492 0.000 0.002 0.000 0.486 0.000 0.013
|
|
0.123 0.373 0.000 0.001 0.000 0.000 0.002 0.003 0.375 0.122
|
|
0.000 0.002 0.249 0.001 0.250 0.248 0.248 0.000 0.000 0.000
|
|
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
|
|
0.663 0.013 0.012 0.000 0.000 0.305 0.018 0.017 0.000 0.000
|
|
0.013 0.788 0.010 0.008 0.007 0.018 0.134 0.001 0.010 0.009
|
|
0.012 0.010 0.790 0.007 0.001 0.017 0.001 0.143 0.010 0.010
|
|
0.000 0.008 0.007 0.664 0.021 0.000 0.010 0.010 0.305 0.016
|
|
0.000 0.007 0.001 0.021 0.788 0.000 0.009 0.010 0.016 0.134
|
|
0.305 0.018 0.017 0.000 0.000 0.663 0.013 0.012 0.000 0.000
|
|
0.018 0.134 0.001 0.010 0.009 0.013 0.788 0.010 0.008 0.007
|
|
0.017 0.001 0.143 0.010 0.010 0.012 0.010 0.790 0.007 0.001
|
|
0.000 0.010 0.010 0.305 0.016 0.000 0.008 0.007 0.664 0.021
|
|
0.000 0.009 0.010 0.016 0.134 0.000 0.007 0.001 0.021 0.788
|
|
atomic mx, my, mz = 2.039351 -0.000000 0.000000
|
|
N of occupied +U levels = 7.384259
|
|
--- exit write_ns ---
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 277 PWs) bands (ev):
|
|
|
|
-70.3381 -67.6585 -36.6608 -36.1839 -35.4626 -33.6434 -33.1935 -32.8474
|
|
10.8530 10.8816 15.4657 15.5539 15.5675 15.8629 16.2773 16.9057
|
|
16.9703 17.2991 19.0589 19.9923 37.9626 37.9658 40.4236 40.4319
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 281 PWs) bands (ev):
|
|
|
|
-70.2964 -67.6125 -36.8272 -36.3072 -35.6161 -33.8324 -33.3258 -33.0011
|
|
13.0507 14.1918 14.8554 15.0212 16.1600 16.2785 17.1885 17.6423
|
|
18.5122 18.8159 19.2780 20.6760 28.7234 29.3903 36.1063 36.1896
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 267 PWs) bands (ev):
|
|
|
|
-70.3111 -67.6331 -36.7082 -36.2390 -35.4935 -33.7097 -33.2651 -32.8776
|
|
13.0788 13.0888 14.7011 14.7292 16.0441 16.1022 16.1510 16.1998
|
|
17.9345 19.4338 19.6501 19.7095 34.1344 34.1598 34.3494 34.3766
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 285 PWs) bands (ev):
|
|
|
|
-70.2754 -67.5911 -36.8718 -36.4113 -35.6699 -33.8761 -33.4481 -33.0560
|
|
13.8135 13.8452 14.8200 15.9140 16.1902 16.3033 17.1532 17.1907
|
|
19.1607 19.2206 25.6099 25.6234 26.3923 26.3990 27.1394 27.7642
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 276 PWs) bands (ev):
|
|
|
|
-70.2891 -67.6068 -36.8024 -36.3453 -35.5869 -33.8111 -33.3888 -32.9716
|
|
13.6367 14.4545 14.7686 15.5450 16.1411 16.2405 16.3869 17.0299
|
|
19.6671 20.0180 22.6486 23.2475 25.2584 26.2143 32.1248 32.3150
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 265 PWs) bands (ev):
|
|
|
|
-70.2562 -67.5681 -36.8423 -36.3716 -35.6584 -33.8510 -33.4113 -33.0653
|
|
12.8302 12.9056 15.5562 15.8070 17.0481 17.1046 17.5207 18.5777
|
|
18.6478 19.1547 23.3838 24.1702 31.5103 31.5216 31.6295 31.6318
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 277 PWs) bands (ev):
|
|
|
|
-70.3381 -67.6585 -36.6406 -36.2244 -35.4388 -33.6257 -33.2393 -32.8227
|
|
10.8530 10.8809 15.4844 15.5348 15.6119 15.8446 16.2541 16.8469
|
|
16.9936 17.3314 19.0575 19.9956 37.9629 37.9658 40.4914 40.5300
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 281 PWs) bands (ev):
|
|
|
|
-70.2961 -67.6129 -36.8120 -36.3399 -35.5964 -33.8135 -33.3724 -32.9755
|
|
13.0703 14.1750 14.8431 14.9988 16.1958 16.2916 17.1826 17.6285
|
|
18.5173 18.7943 19.2981 20.6766 28.7274 29.3830 36.1078 36.1868
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 281 PWs) bands (ev):
|
|
|
|
-70.2961 -67.6129 -36.7944 -36.3749 -35.5760 -33.7985 -33.4095 -32.9565
|
|
13.0666 14.1733 14.8461 15.0152 16.1843 16.2877 17.2018 17.6037
|
|
18.5129 18.7865 19.3166 20.6775 28.7282 29.3827 36.1087 36.1864
|
|
|
|
k = 0.2500 0.5000-0.5000 ( 276 PWs) bands (ev):
|
|
|
|
-70.2893 -67.6065 -36.8145 -36.3199 -35.6015 -33.8309 -33.3453 -32.9940
|
|
13.6100 14.4728 14.8038 15.5216 16.1618 16.2371 16.3786 17.0135
|
|
19.6697 20.0217 22.6526 23.2379 25.2509 26.2268 32.1259 32.3126
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 265 PWs) bands (ev):
|
|
|
|
-70.2562 -67.5681 -36.8236 -36.4089 -35.6366 -33.8380 -33.4477 -33.0451
|
|
12.8460 12.8902 15.5474 15.8158 17.0736 17.1397 17.4589 18.5127
|
|
18.6623 19.2075 23.3819 24.1707 31.4988 31.5422 31.6033 31.6489
|
|
|
|
the Fermi energy is 17.6864 ev
|
|
|
|
! total energy = -254.15089883 Ry
|
|
estimated scf accuracy < 2.6E-11 Ry
|
|
smearing contrib. (-TS) = -0.00018703 Ry
|
|
internal energy E=F+TS = -254.15071180 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -114.34955236 Ry
|
|
hartree contribution = 66.88276147 Ry
|
|
xc contribution = -34.80881811 Ry
|
|
ewald contribution = -171.88999319 Ry
|
|
Hubbard energy = 0.01489040 Ry
|
|
|
|
total magnetization = 2.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.27 Bohr mag/cell
|
|
|
|
convergence has been achieved in 28 iterations
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.67s CPU 0.68s WALL ( 1 calls)
|
|
electrons : 14.31s CPU 15.25s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.49s CPU 0.48s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.34s CPU 6.44s WALL ( 28 calls)
|
|
sum_band : 5.54s CPU 6.00s WALL ( 28 calls)
|
|
v_of_rho : 0.43s CPU 0.44s WALL ( 29 calls)
|
|
newd : 1.98s CPU 2.34s WALL ( 29 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 28 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.06s WALL ( 638 calls)
|
|
cegterg : 5.66s CPU 5.67s WALL ( 308 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.62s CPU 0.64s WALL ( 910 calls)
|
|
h_psi : 4.46s CPU 4.53s WALL ( 921 calls)
|
|
s_psi : 0.23s CPU 0.14s WALL ( 932 calls)
|
|
g_psi : 0.04s CPU 0.03s WALL ( 602 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.12s CPU 0.08s WALL ( 921 calls)
|
|
vloc_psi : 3.78s CPU 3.84s WALL ( 921 calls)
|
|
add_vuspsi : 0.14s CPU 0.15s WALL ( 921 calls)
|
|
vhpsi : 0.40s CPU 0.44s WALL ( 921 calls)
|
|
|
|
General routines
|
|
calbec : 0.16s CPU 0.11s WALL ( 1240 calls)
|
|
fft : 0.11s CPU 0.13s WALL ( 1059 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 228 calls)
|
|
fftw : 3.57s CPU 3.59s WALL ( 82408 calls)
|
|
interpolate : 0.03s CPU 0.02s WALL ( 116 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns_nc : 0.24s CPU 0.24s WALL ( 28 calls)
|
|
vhpsi : 0.40s CPU 0.44s WALL ( 921 calls)
|
|
|
|
PWSCF : 15.85s CPU 16.81s WALL
|
|
|
|
|
|
This run was terminated on: 15:40:59 21Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|