mirror of https://gitlab.com/QEF/q-e.git
1108 lines
42 KiB
Plaintext
1108 lines
42 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 24May2017 at 12: 5:20
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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Warning: card &IONS ignored
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Warning: card / ignored
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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 Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized
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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 313 151 61 43773 15409 3765
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7236 a.u.
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unit-cell volume = 912.7192 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 1
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number of electrons = 27.00
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number of Kohn-Sham states= 18
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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-10
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mixing beta = 0.7000
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number of iterations used = 8 local-TF mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.723554 celldm(2)= 0.000000 celldm(3)= 10.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 10.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.100000 )
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PseudoPot. # 1 for Co read from file:
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/home/asmoguno/ESPRESSOs/qe-6.1/pseudo/Co.pbe-nd-rrkjus.UPF
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MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59
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Pseudo is Ultrasoft + core correction, Zval = 9.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 961 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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Co 9.00 58.93300 Co( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Co 1.000
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Co tau( 1) = ( 0.4999999 0.2886751 0.0000000 )
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2 Co tau( 2) = ( 0.0000000 0.0000000 0.8078446 )
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3 Co tau( 3) = ( 0.4999999 0.2886751 1.6156893 )
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number of k points= 42 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0416667 0.0721688 0.0000000), wk = 0.0138889
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k( 2) = ( 0.0416667 0.1683938 0.0000000), wk = 0.0277778
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k( 3) = ( 0.0416667 0.2646189 0.0000000), wk = 0.0277778
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k( 4) = ( 0.0416667 0.3608439 0.0000000), wk = 0.0277778
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k( 5) = ( 0.0416667 0.4570690 0.0000000), wk = 0.0277778
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k( 6) = ( 0.0416667 0.5532940 0.0000000), wk = 0.0277778
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k( 7) = ( 0.0416667 -0.5051815 0.0000000), wk = 0.0277778
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k( 8) = ( 0.0416667 -0.4089564 0.0000000), wk = 0.0277778
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k( 9) = ( 0.0416667 -0.3127314 0.0000000), wk = 0.0277778
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k( 10) = ( 0.0416667 -0.2165064 0.0000000), wk = 0.0277778
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k( 11) = ( 0.0416667 -0.1202813 0.0000000), wk = 0.0277778
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k( 12) = ( 0.0416667 -0.0240563 0.0000000), wk = 0.0138889
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k( 13) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0138889
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k( 14) = ( 0.1250000 0.3127314 0.0000000), wk = 0.0277778
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k( 15) = ( 0.1250000 0.4089564 0.0000000), wk = 0.0277778
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k( 16) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0277778
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k( 17) = ( 0.1250000 0.6014065 0.0000000), wk = 0.0277778
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k( 18) = ( 0.1250000 -0.4570690 0.0000000), wk = 0.0277778
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k( 19) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0277778
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k( 20) = ( 0.1250000 -0.2646189 0.0000000), wk = 0.0277778
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k( 21) = ( 0.1250000 -0.1683938 0.0000000), wk = 0.0277778
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k( 22) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0138889
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k( 23) = ( 0.2083333 0.3608439 0.0000000), wk = 0.0138889
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k( 24) = ( 0.2083333 0.4570690 0.0000000), wk = 0.0277778
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k( 25) = ( 0.2083333 0.5532940 0.0000000), wk = 0.0277778
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k( 26) = ( 0.2083333 0.6495191 0.0000000), wk = 0.0277778
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k( 27) = ( 0.2083333 -0.4089564 0.0000000), wk = 0.0277778
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k( 28) = ( 0.2083333 -0.3127314 0.0000000), wk = 0.0277778
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k( 29) = ( 0.2083333 -0.2165064 0.0000000), wk = 0.0277778
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k( 30) = ( 0.2083333 -0.1202813 0.0000000), wk = 0.0138889
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k( 31) = ( 0.2916667 0.5051815 0.0000000), wk = 0.0138889
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k( 32) = ( 0.2916667 0.6014065 0.0000000), wk = 0.0277778
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k( 33) = ( 0.2916667 0.6976316 0.0000000), wk = 0.0277778
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k( 34) = ( 0.2916667 -0.3608439 0.0000000), wk = 0.0277778
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k( 35) = ( 0.2916667 -0.2646189 0.0000000), wk = 0.0277778
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k( 36) = ( 0.2916667 -0.1683938 0.0000000), wk = 0.0138889
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k( 37) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0138889
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k( 38) = ( 0.3750000 0.7457441 0.0000000), wk = 0.0277778
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k( 39) = ( 0.3750000 -0.3127314 0.0000000), wk = 0.0277778
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k( 40) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0138889
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k( 41) = ( 0.4583333 0.7938566 0.0000000), wk = 0.0138889
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k( 42) = ( 0.4583333 -0.2646189 0.0000000), wk = 0.0138889
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Dense grid: 43773 G-vectors FFT dimensions: ( 24, 24, 216)
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Smooth grid: 15409 G-vectors FFT dimensions: ( 15, 15, 160)
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Estimated max dynamical RAM per process > 108.85MB
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Generating pointlists ...
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new r_m : 0.4096 (alat units) 1.9347 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000020 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge=(component1): -0.010369
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starting charge 26.99845, renormalised to 27.00000
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negative rho (up, down): 1.037E-02 0.000E+00
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Starting wfc are 18 randomized atomic wfcs
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total cpu time spent up to now is 5.7 secs
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per-process dynamical memory: 80.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.2
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negative rho (up, down): 1.141E-02 3.203E-03
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total cpu time spent up to now is 23.7 secs
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total energy = -222.21089622 Ry
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Harris-Foulkes estimate = -221.84905894 Ry
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estimated scf accuracy < 3.21542697 Ry
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total magnetization = 8.93 Bohr mag/cell
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absolute magnetization = 9.19 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.1
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negative rho (up, down): 8.009E-03 4.028E-03
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total cpu time spent up to now is 38.7 secs
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total energy = -222.99478786 Ry
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Harris-Foulkes estimate = -222.85181230 Ry
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estimated scf accuracy < 0.72318715 Ry
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total magnetization = 6.24 Bohr mag/cell
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absolute magnetization = 6.53 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.68E-03, avg # of iterations = 1.6
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negative rho (up, down): 7.632E-03 5.776E-03
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total cpu time spent up to now is 52.0 secs
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total energy = -223.05416705 Ry
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Harris-Foulkes estimate = -223.08855188 Ry
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estimated scf accuracy < 0.82043514 Ry
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total magnetization = 5.88 Bohr mag/cell
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absolute magnetization = 6.38 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.68E-03, avg # of iterations = 1.0
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negative rho (up, down): 5.537E-03 2.654E-03
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total cpu time spent up to now is 65.1 secs
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total energy = -223.11826544 Ry
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Harris-Foulkes estimate = -223.10632097 Ry
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estimated scf accuracy < 0.17420302 Ry
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total magnetization = 5.73 Bohr mag/cell
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absolute magnetization = 6.26 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.45E-04, avg # of iterations = 1.3
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negative rho (up, down): 4.716E-03 1.869E-03
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total cpu time spent up to now is 78.4 secs
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total energy = -223.13641867 Ry
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Harris-Foulkes estimate = -223.13843965 Ry
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estimated scf accuracy < 0.01184499 Ry
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total magnetization = 5.27 Bohr mag/cell
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absolute magnetization = 5.93 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.39E-05, avg # of iterations = 2.4
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negative rho (up, down): 4.462E-03 1.608E-03
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total cpu time spent up to now is 93.2 secs
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total energy = -223.13904881 Ry
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Harris-Foulkes estimate = -223.13932462 Ry
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estimated scf accuracy < 0.00875629 Ry
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total magnetization = 5.18 Bohr mag/cell
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absolute magnetization = 5.80 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.24E-05, avg # of iterations = 1.0
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negative rho (up, down): 4.228E-03 1.398E-03
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total cpu time spent up to now is 105.7 secs
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total energy = -223.13878033 Ry
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Harris-Foulkes estimate = -223.13922601 Ry
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estimated scf accuracy < 0.00411016 Ry
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total magnetization = 5.19 Bohr mag/cell
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absolute magnetization = 5.80 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-05, avg # of iterations = 1.0
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negative rho (up, down): 4.206E-03 1.119E-03
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total cpu time spent up to now is 118.7 secs
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total energy = -223.13877079 Ry
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Harris-Foulkes estimate = -223.13898200 Ry
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estimated scf accuracy < 0.00234503 Ry
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total magnetization = 5.22 Bohr mag/cell
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absolute magnetization = 5.81 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.69E-06, avg # of iterations = 1.1
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negative rho (up, down): 4.853E-03 1.236E-03
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total cpu time spent up to now is 132.0 secs
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total energy = -223.13872937 Ry
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Harris-Foulkes estimate = -223.13888826 Ry
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estimated scf accuracy < 0.00133094 Ry
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total magnetization = 5.24 Bohr mag/cell
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absolute magnetization = 5.82 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.93E-06, avg # of iterations = 1.3
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negative rho (up, down): 5.938E-03 2.023E-03
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total cpu time spent up to now is 145.4 secs
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total energy = -223.13863148 Ry
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Harris-Foulkes estimate = -223.13890636 Ry
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estimated scf accuracy < 0.00276397 Ry
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total magnetization = 5.25 Bohr mag/cell
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absolute magnetization = 5.82 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.93E-06, avg # of iterations = 1.0
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negative rho (up, down): 6.537E-03 2.615E-03
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total cpu time spent up to now is 158.6 secs
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total energy = -223.13873854 Ry
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Harris-Foulkes estimate = -223.13880025 Ry
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estimated scf accuracy < 0.00100178 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.83 Bohr mag/cell
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iteration # 12 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.71E-06, avg # of iterations = 1.0
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negative rho (up, down): 7.683E-03 3.983E-03
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total cpu time spent up to now is 171.6 secs
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total energy = -223.13872101 Ry
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Harris-Foulkes estimate = -223.13875718 Ry
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estimated scf accuracy < 0.00032423 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 13 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.20E-06, avg # of iterations = 1.3
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negative rho (up, down): 7.801E-03 4.013E-03
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total cpu time spent up to now is 184.8 secs
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total energy = -223.13871234 Ry
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Harris-Foulkes estimate = -223.13873867 Ry
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estimated scf accuracy < 0.00037157 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 14 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.20E-06, avg # of iterations = 1.1
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negative rho (up, down): 7.565E-03 3.701E-03
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total cpu time spent up to now is 197.9 secs
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total energy = -223.13871861 Ry
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Harris-Foulkes estimate = -223.13871729 Ry
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estimated scf accuracy < 0.00014876 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 15 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.51E-07, avg # of iterations = 1.2
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negative rho (up, down): 7.434E-03 3.456E-03
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total cpu time spent up to now is 211.1 secs
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total energy = -223.13874344 Ry
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Harris-Foulkes estimate = -223.13872481 Ry
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estimated scf accuracy < 0.00007131 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 16 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.64E-07, avg # of iterations = 1.0
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negative rho (up, down): 7.401E-03 3.350E-03
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total cpu time spent up to now is 224.1 secs
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total energy = -223.13875854 Ry
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Harris-Foulkes estimate = -223.13874475 Ry
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estimated scf accuracy < 0.00000342 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 17 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-08, avg # of iterations = 1.5
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negative rho (up, down): 7.454E-03 3.352E-03
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total cpu time spent up to now is 237.5 secs
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total energy = -223.13876328 Ry
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Harris-Foulkes estimate = -223.13875883 Ry
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estimated scf accuracy < 0.00000635 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 18 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-08, avg # of iterations = 1.3
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negative rho (up, down): 7.469E-03 3.364E-03
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total cpu time spent up to now is 250.4 secs
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total energy = -223.13876324 Ry
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Harris-Foulkes estimate = -223.13876355 Ry
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estimated scf accuracy < 0.00000074 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 19 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.73E-09, avg # of iterations = 1.1
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negative rho (up, down): 7.477E-03 3.373E-03
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total cpu time spent up to now is 263.0 secs
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total energy = -223.13876290 Ry
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Harris-Foulkes estimate = -223.13876326 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 5.26 Bohr mag/cell
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absolute magnetization = 5.84 Bohr mag/cell
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iteration # 20 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.85E-11, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 7.477E-03 3.374E-03
|
|
|
|
total cpu time spent up to now is 281.1 secs
|
|
|
|
total energy = -223.13876293 Ry
|
|
Harris-Foulkes estimate = -223.13876291 Ry
|
|
estimated scf accuracy < 8.7E-09 Ry
|
|
|
|
total magnetization = 5.26 Bohr mag/cell
|
|
absolute magnetization = 5.84 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-11, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 7.476E-03 3.374E-03
|
|
|
|
total cpu time spent up to now is 294.0 secs
|
|
|
|
total energy = -223.13876295 Ry
|
|
Harris-Foulkes estimate = -223.13876294 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
total magnetization = 5.26 Bohr mag/cell
|
|
absolute magnetization = 5.84 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-11, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 7.474E-03 3.373E-03
|
|
|
|
total cpu time spent up to now is 307.1 secs
|
|
|
|
total energy = -223.13876296 Ry
|
|
Harris-Foulkes estimate = -223.13876295 Ry
|
|
estimated scf accuracy < 9.9E-10 Ry
|
|
|
|
total magnetization = 5.26 Bohr mag/cell
|
|
absolute magnetization = 5.84 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-12, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 7.474E-03 3.373E-03
|
|
|
|
total cpu time spent up to now is 320.6 secs
|
|
|
|
total energy = -223.13876297 Ry
|
|
Harris-Foulkes estimate = -223.13876296 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
total magnetization = 5.26 Bohr mag/cell
|
|
absolute magnetization = 5.84 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-12, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 7.474E-03 3.373E-03
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 7.5380 magn: 1.8596 constr: 0.0000
|
|
atom: 2 charge: 7.6350 magn: 1.7746 constr: 0.0000
|
|
atom: 3 charge: 7.5381 magn: 1.8596 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 333.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0417 0.0722 0.0000 ( 1941 PWs) bands (ev):
|
|
|
|
-8.2865 -6.3512 -5.3798 -3.3570 -3.2389 -3.1088 -2.9871 -2.9283
|
|
-2.8570 -2.7493 -2.6259 -2.2320 -2.1964 -2.0347 -1.6907 -1.6842
|
|
-1.4243 -1.0381
|
|
|
|
k = 0.0417 0.1684 0.0000 ( 1931 PWs) bands (ev):
|
|
|
|
-7.7141 -5.8403 -4.9945 -3.5659 -3.4042 -3.2123 -2.9955 -2.8133
|
|
-2.7593 -2.7484 -2.4984 -2.3781 -2.3125 -2.2109 -1.8179 -1.7114
|
|
-1.3928 -0.3187
|
|
|
|
k = 0.0417 0.2646 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-6.7948 -5.1853 -4.5654 -3.7961 -3.6476 -3.3177 -3.0433 -2.9504
|
|
-2.7880 -2.6372 -2.4316 -2.2946 -1.9983 -1.9808 -1.7015 -1.6285
|
|
-1.3351 0.5971
|
|
|
|
k = 0.0417 0.3608 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-5.8329 -4.9471 -4.5200 -3.9775 -3.8554 -3.2274 -3.1025 -2.8048
|
|
-2.5661 -2.4887 -2.2023 -1.9497 -1.6780 -1.5731 -1.4371 -1.3845
|
|
-0.9386 1.7514
|
|
|
|
k = 0.0417 0.4571 0.0000 ( 1936 PWs) bands (ev):
|
|
|
|
-5.3048 -5.0368 -4.6753 -4.1643 -3.9739 -3.3668 -2.9183 -2.8190
|
|
-2.1810 -2.0748 -1.9357 -1.5235 -1.4007 -1.2109 -1.2054 -0.6453
|
|
0.3155 3.0071
|
|
|
|
k = 0.0417 0.5533 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-5.1858 -5.1118 -4.7674 -4.2642 -4.0192 -3.4273 -2.9779 -2.6734
|
|
-2.1778 -1.8296 -1.7358 -1.4919 -1.1869 -1.0632 -0.9956 0.8271
|
|
1.6634 2.8535
|
|
|
|
k = 0.0417-0.5052 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-5.2165 -5.0850 -4.7356 -4.2297 -4.0042 -3.4070 -2.9575 -2.7227
|
|
-2.1762 -1.9144 -1.7978 -1.5006 -1.2543 -1.1155 -1.0695 0.0970
|
|
1.0911 3.2194
|
|
|
|
k = 0.0417-0.4090 0.0000 ( 1921 PWs) bands (ev):
|
|
|
|
-5.4981 -4.9806 -4.5961 -4.0758 -3.9260 -3.3069 -2.9522 -2.8641
|
|
-2.3281 -2.1702 -2.1668 -1.6589 -1.5758 -1.3929 -1.3033 -1.1432
|
|
-0.4049 2.4074
|
|
|
|
k = 0.0417-0.3127 0.0000 ( 1916 PWs) bands (ev):
|
|
|
|
-6.2881 -4.9944 -4.4900 -3.8849 -3.7602 -3.2441 -3.1289 -2.8456
|
|
-2.7258 -2.6841 -2.2914 -2.1596 -1.8279 -1.7620 -1.6245 -1.4827
|
|
-1.2359 1.1416
|
|
|
|
k = 0.0417-0.2165 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-7.2855 -5.4981 -4.7555 -3.6892 -3.5266 -3.2884 -3.0339 -2.8392
|
|
-2.8056 -2.5906 -2.5839 -2.3533 -2.1918 -2.1415 -1.7492 -1.7187
|
|
-1.3708 0.1133
|
|
|
|
k = 0.0417-0.1203 0.0000 ( 1941 PWs) bands (ev):
|
|
|
|
-8.0531 -6.1377 -5.2157 -3.4483 -3.2996 -3.1503 -2.9544 -2.8901
|
|
-2.7954 -2.7891 -2.5240 -2.3444 -2.2140 -2.1981 -1.8086 -1.6971
|
|
-1.4107 -0.7040
|
|
|
|
k = 0.0417-0.0241 0.0000 ( 1945 PWs) bands (ev):
|
|
|
|
-8.4051 -6.4617 -5.4663 -3.3067 -3.2210 -3.0803 -3.0377 -2.9182
|
|
-2.8949 -2.7198 -2.6776 -2.1905 -2.1840 -1.8739 -1.6768 -1.5474
|
|
-1.4316 -1.2821
|
|
|
|
k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.9750 -5.2612 -4.5707 -3.7221 -3.6374 -3.3374 -3.1382 -3.0461
|
|
-2.8723 -2.5061 -2.4624 -2.3434 -2.0307 -1.9999 -1.7627 -1.6909
|
|
-1.2990 0.4243
|
|
|
|
k = 0.1250 0.3127 0.0000 ( 1903 PWs) bands (ev):
|
|
|
|
-6.0138 -4.8368 -4.2936 -3.8344 -3.7425 -3.3299 -3.3224 -3.1399
|
|
-2.8792 -2.5984 -2.3058 -2.2451 -1.7295 -1.6009 -1.5650 -1.3519
|
|
-0.8583 1.4745
|
|
|
|
k = 0.1250 0.4090 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-5.2517 -4.8488 -4.4139 -3.9161 -3.8863 -3.4647 -3.0436 -2.8521
|
|
-2.6191 -2.5136 -2.2637 -1.9592 -1.6511 -1.4659 -1.2515 -0.5330
|
|
0.2960 2.8384
|
|
|
|
k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev):
|
|
|
|
-4.9940 -4.9437 -4.5543 -4.0381 -3.9304 -3.5180 -2.9864 -2.8346
|
|
-2.3636 -2.1707 -1.9784 -1.6301 -1.5404 -1.4529 -1.1093 0.8298
|
|
1.9090 3.7867
|
|
|
|
k = 0.1250 0.6014 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-4.9697 -4.9672 -4.5850 -4.0721 -3.9315 -3.5247 -3.0225 -2.7944
|
|
-2.3397 -2.1090 -1.8343 -1.6181 -1.4852 -1.4100 -1.1050 1.5884
|
|
2.5401 3.3568
|
|
|
|
k = 0.1250-0.4571 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-5.0710 -4.9007 -4.4950 -3.9733 -3.9273 -3.5000 -2.9226 -2.9195
|
|
-2.4470 -2.2425 -2.2199 -1.7435 -1.6387 -1.4427 -1.1539 0.0725
|
|
1.0836 3.5158
|
|
|
|
k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.5739 -4.8114 -4.3305 -3.8866 -3.7955 -3.4070 -3.1920 -2.9272
|
|
-2.7910 -2.6680 -2.2619 -2.1415 -1.6763 -1.5188 -1.3941 -0.9949
|
|
-0.3649 2.1245
|
|
|
|
k = 0.1250-0.2646 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-6.5025 -4.9887 -4.3766 -3.7520 -3.7458 -3.3787 -3.2136 -3.1818
|
|
-2.8929 -2.5166 -2.4096 -2.2864 -1.8487 -1.7656 -1.6948 -1.5920
|
|
-1.1588 0.9084
|
|
|
|
k = 0.1250-0.1684 0.0000 ( 1933 PWs) bands (ev):
|
|
|
|
-7.3877 -5.5691 -4.7952 -3.6515 -3.5131 -3.2693 -3.0584 -2.8801
|
|
-2.8426 -2.6251 -2.4699 -2.3580 -2.2112 -2.1665 -1.8039 -1.7155
|
|
-1.3623 0.0152
|
|
|
|
k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-7.9388 -6.0360 -5.1396 -3.4917 -3.3313 -3.1728 -2.9625 -2.8440
|
|
-2.7916 -2.7651 -2.4803 -2.4219 -2.2478 -2.2175 -1.8144 -1.7028
|
|
-1.4069 -0.5668
|
|
|
|
k = 0.2083 0.3608 0.0000 ( 1904 PWs) bands (ev):
|
|
|
|
-5.1903 -4.7178 -4.1669 -3.9628 -3.5705 -3.4995 -3.1785 -3.1740
|
|
-2.9142 -2.7224 -2.3619 -2.1349 -1.7291 -1.5054 -1.2397 -0.4671
|
|
0.3410 2.7828
|
|
|
|
k = 0.2083 0.4571 0.0000 ( 1931 PWs) bands (ev):
|
|
|
|
-4.7288 -4.7131 -4.2602 -3.9151 -3.6992 -3.6197 -2.9850 -2.9439
|
|
-2.7613 -2.6587 -2.4038 -1.8969 -1.7617 -1.5141 -1.1184 0.8917
|
|
2.0612 4.3788
|
|
|
|
k = 0.2083 0.5533 0.0000 ( 1944 PWs) bands (ev):
|
|
|
|
-4.7453 -4.6122 -4.3227 -3.8349 -3.7471 -3.6971 -3.0402 -2.9778
|
|
-2.6308 -2.3316 -2.3243 -1.7389 -1.6404 -1.6267 -1.1846 2.6637
|
|
3.7960 4.1805
|
|
|
|
k = 0.2083 0.6495 0.0000 ( 1938 PWs) bands (ev):
|
|
|
|
-4.7393 -4.6360 -4.3017 -3.8660 -3.7307 -3.6722 -3.0027 -2.9722
|
|
-2.6768 -2.4565 -2.3595 -1.7600 -1.7532 -1.5653 -1.1406 1.7656
|
|
3.0130 4.7615
|
|
|
|
k = 0.2083-0.4090 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-4.8902 -4.7183 -4.2059 -3.9563 -3.6470 -3.5490 -3.0496 -2.9824
|
|
-2.8619 -2.7857 -2.4073 -2.0265 -1.7487 -1.4932 -1.1491 0.1457
|
|
1.1505 3.5791
|
|
|
|
k = 0.2083-0.3127 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.5836 -4.7476 -4.1935 -3.9166 -3.6022 -3.4556 -3.2836 -3.2175
|
|
-2.9128 -2.6482 -2.3008 -2.2236 -1.7115 -1.5484 -1.3852 -0.9625
|
|
-0.3384 2.0744
|
|
|
|
k = 0.2083-0.2165 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.4298 -4.9941 -4.4299 -3.8064 -3.7402 -3.3305 -3.1687 -3.0529
|
|
-2.8308 -2.5912 -2.3653 -2.2468 -1.8474 -1.7702 -1.6143 -1.6056
|
|
-1.1858 0.9841
|
|
|
|
k = 0.2083-0.1203 0.0000 ( 1933 PWs) bands (ev):
|
|
|
|
-7.0850 -5.3641 -4.6776 -3.7463 -3.5712 -3.3055 -3.0153 -2.8142
|
|
-2.7762 -2.6947 -2.5182 -2.3362 -2.1254 -2.0956 -1.7212 -1.6787
|
|
-1.3748 0.3075
|
|
|
|
k = 0.2917 0.5052 0.0000 ( 1934 PWs) bands (ev):
|
|
|
|
-4.5971 -4.3637 -4.1504 -3.9057 -3.8890 -3.3675 -3.0095 -2.9755
|
|
-2.8748 -2.7784 -2.3907 -1.8121 -1.7969 -1.6301 -1.2000 2.7924
|
|
4.1740 5.7825
|
|
|
|
k = 0.2917 0.6014 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-4.5540 -4.2898 -4.1234 -3.9452 -3.9055 -3.3034 -3.0289 -3.0108
|
|
-2.8805 -2.7977 -2.3562 -1.8051 -1.7568 -1.6827 -1.2545 3.8662
|
|
5.1843 5.1917
|
|
|
|
k = 0.2917 0.6976 0.0000 ( 1925 PWs) bands (ev):
|
|
|
|
-4.6614 -4.5081 -4.1971 -3.9087 -3.7996 -3.4813 -2.9818 -2.9580
|
|
-2.8363 -2.7297 -2.4205 -1.8483 -1.7986 -1.5664 -1.1411 1.7861
|
|
3.0872 5.2080
|
|
|
|
k = 0.2917-0.3608 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-4.9664 -4.7916 -4.3357 -3.9206 -3.7702 -3.5805 -3.0188 -2.8971
|
|
-2.6848 -2.5814 -2.3407 -1.9366 -1.7075 -1.4813 -1.1528 0.1182
|
|
1.1252 3.5636
|
|
|
|
k = 0.2917-0.2646 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-5.5482 -4.9014 -4.4801 -3.9582 -3.8945 -3.3439 -3.0668 -2.8208
|
|
-2.5734 -2.4727 -2.2110 -1.9558 -1.6283 -1.4424 -1.4036 -1.0578
|
|
-0.4045 2.2315
|
|
|
|
k = 0.2917-0.1684 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.0851 -4.9795 -4.5237 -3.9486 -3.8058 -3.1610 -3.1430 -2.7847
|
|
-2.6202 -2.6026 -2.2318 -2.0245 -1.7676 -1.7041 -1.6102 -1.3261
|
|
-1.2625 1.3925
|
|
|
|
k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev):
|
|
|
|
-4.6345 -4.4241 -4.2114 -3.8583 -3.8411 -3.4933 -3.0432 -3.0229
|
|
-2.7710 -2.5768 -2.3515 -1.7772 -1.7052 -1.6677 -1.2305 3.5371
|
|
4.3943 4.6610
|
|
|
|
k = 0.3750 0.7457 0.0000 ( 1948 PWs) bands (ev):
|
|
|
|
-4.8535 -4.8078 -4.4436 -3.8959 -3.8784 -3.6174 -3.0206 -2.8996
|
|
-2.4896 -2.2610 -2.1167 -1.6966 -1.5875 -1.5529 -1.1336 1.7136
|
|
2.8404 4.0462
|
|
|
|
k = 0.3750-0.3127 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-5.1619 -5.0070 -4.6363 -4.1287 -3.9651 -3.4355 -2.9483 -2.8067
|
|
-2.2570 -2.0940 -1.9284 -1.5580 -1.4797 -1.3259 -1.1364 0.0387
|
|
1.0521 3.4066
|
|
|
|
k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev):
|
|
|
|
-5.4175 -5.0281 -4.6627 -4.1457 -3.9579 -3.3178 -2.8956 -2.8680
|
|
-2.1510 -2.1456 -1.9988 -1.5321 -1.3801 -1.2517 -1.1803 -1.1765
|
|
-0.2072 2.6651
|
|
|
|
k = 0.4583 0.7939 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-5.0991 -5.0579 -4.6989 -4.1964 -3.9856 -3.4626 -3.0038 -2.7122
|
|
-2.2427 -1.9373 -1.7411 -1.5378 -1.2782 -1.2765 -1.0457 1.2950
|
|
2.1215 2.9307
|
|
|
|
k = 0.4583-0.2646 0.0000 ( 1938 PWs) bands (ev):
|
|
|
|
-5.2254 -5.1215 -4.7806 -4.2751 -4.0251 -3.4086 -2.9621 -2.6779
|
|
-2.1525 -1.8200 -1.7530 -1.4792 -1.1647 -0.9967 -0.9911 0.3673
|
|
1.2882 2.9988
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0417 0.0722 0.0000 ( 1941 PWs) bands (ev):
|
|
|
|
-8.3342 -6.2650 -4.5880 -1.5921 -1.4698 -1.3703 -1.1475 -1.1024
|
|
-0.9949 -0.9314 -0.7698 -0.7123 -0.4461 -0.0474 0.0385 0.4833
|
|
0.6360 0.7789
|
|
|
|
k = 0.0417 0.1684 0.0000 ( 1931 PWs) bands (ev):
|
|
|
|
-7.7531 -5.7270 -4.1138 -1.8228 -1.7053 -1.6265 -1.2294 -0.9816
|
|
-0.9693 -0.8764 -0.7522 -0.6385 -0.4954 -0.1111 0.1039 0.4437
|
|
0.8114 1.0596
|
|
|
|
k = 0.0417 0.2646 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-6.7828 -4.9031 -3.4682 -2.1592 -2.0877 -1.7947 -1.3977 -1.2009
|
|
-1.0715 -0.6762 -0.4955 -0.3913 -0.0647 0.0269 0.2801 0.4287
|
|
0.8444 1.7260
|
|
|
|
k = 0.0417 0.3608 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-5.6036 -4.1625 -3.1798 -2.4639 -2.4078 -1.5441 -1.4549 -1.0929
|
|
-1.0759 -0.7829 -0.1781 0.0149 0.4021 0.4031 0.5706 0.6163
|
|
0.8981 2.5966
|
|
|
|
k = 0.0417 0.4571 0.0000 ( 1936 PWs) bands (ev):
|
|
|
|
-4.5843 -3.8592 -3.3223 -2.6968 -2.5937 -1.5745 -1.1209 -0.9317
|
|
-0.7717 -0.2292 -0.0978 0.5792 0.6509 0.8020 0.8234 1.0776
|
|
1.2779 3.5507
|
|
|
|
k = 0.0417 0.5533 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-4.1064 -3.8071 -3.4713 -2.8099 -2.6518 -1.6366 -0.9966 -0.9385
|
|
-0.4204 -0.0866 0.2872 0.7336 0.8877 0.9359 1.0899 1.8073
|
|
1.9881 3.5522
|
|
|
|
k = 0.0417-0.5052 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-4.2673 -3.8194 -3.4127 -2.7713 -2.6349 -1.6153 -1.0030 -0.9741
|
|
-0.5499 -0.0912 0.1216 0.7096 0.7960 0.8890 0.9841 1.4178
|
|
1.6625 3.7395
|
|
|
|
k = 0.0417-0.4090 0.0000 ( 1921 PWs) bands (ev):
|
|
|
|
-5.0442 -3.9590 -3.2297 -2.5919 -2.5192 -1.5180 -1.2983 -0.9880
|
|
-0.8830 -0.6693 -0.1175 0.2845 0.5490 0.6084 0.7330 0.8272
|
|
1.0079 3.0944
|
|
|
|
k = 0.0417-0.3127 0.0000 ( 1916 PWs) bands (ev):
|
|
|
|
-6.2013 -4.4897 -3.2451 -2.3189 -2.2617 -1.7416 -1.4165 -1.2363
|
|
-1.1059 -0.7200 -0.3121 -0.2039 0.1758 0.2113 0.4097 0.4799
|
|
0.8630 2.1358
|
|
|
|
k = 0.0417-0.2165 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-7.3088 -5.3346 -3.7875 -1.9889 -1.8976 -1.7326 -1.3245 -1.1018
|
|
-1.0208 -0.6907 -0.6881 -0.5433 -0.2942 -0.0876 0.1773 0.4263
|
|
0.8282 1.3667
|
|
|
|
k = 0.0417-0.1203 0.0000 ( 1941 PWs) bands (ev):
|
|
|
|
-8.0985 -6.0442 -4.3907 -1.6845 -1.5392 -1.5137 -1.1530 -1.0383
|
|
-0.9538 -0.9264 -0.6868 -0.6853 -0.6548 -0.0840 0.0601 0.4654
|
|
0.7940 0.8119
|
|
|
|
k = 0.0417-0.0241 0.0000 ( 1945 PWs) bands (ev):
|
|
|
|
-8.4536 -6.3779 -4.6901 -1.5484 -1.4429 -1.2819 -1.2044 -1.0761
|
|
-1.0390 -0.8989 -0.8265 -0.7468 -0.2272 -0.0239 0.0277 0.4931
|
|
0.5444 0.7699
|
|
|
|
k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.9843 -5.0539 -3.5445 -2.0438 -2.0078 -1.8531 -1.4778 -1.2361
|
|
-1.0617 -0.5996 -0.5319 -0.4692 -0.1010 -0.0872 0.2496 0.4320
|
|
0.8408 1.6032
|
|
|
|
k = 0.1250 0.3127 0.0000 ( 1903 PWs) bands (ev):
|
|
|
|
-5.9050 -4.2562 -2.9969 -2.3262 -2.2302 -1.9377 -1.6602 -1.4064
|
|
-1.1428 -0.6264 -0.3259 -0.2444 0.2339 0.3883 0.5310 0.6614
|
|
0.9603 2.4122
|
|
|
|
k = 0.1250 0.4090 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-4.7752 -3.7612 -3.0153 -2.5328 -2.4303 -1.6652 -1.4989 -1.1462
|
|
-1.0985 -0.8161 -0.2314 0.0651 0.4484 0.7288 0.7738 1.2654
|
|
1.5870 3.5090
|
|
|
|
k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev):
|
|
|
|
-4.0198 -3.6299 -3.2155 -2.6062 -2.5918 -1.7149 -1.1366 -1.0626
|
|
-0.8495 -0.4163 -0.2111 0.5099 0.5468 0.7387 0.9368 2.1292
|
|
2.6822 4.3361
|
|
|
|
k = 0.1250 0.6014 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-3.8670 -3.6174 -3.2729 -2.6274 -2.6107 -1.7239 -1.0994 -1.0827
|
|
-0.7522 -0.2432 -0.1951 0.5858 0.6725 0.7078 0.9266 2.5964
|
|
3.1204 4.1109
|
|
|
|
k = 0.1250-0.4571 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-4.3264 -3.6681 -3.1215 -2.5845 -2.5236 -1.6948 -1.2675 -1.0140
|
|
-0.9932 -0.6985 -0.2267 0.2882 0.5034 0.7499 0.8894 1.6590
|
|
2.1096 4.0697
|
|
|
|
k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.3217 -3.9501 -2.9427 -2.4471 -2.3264 -1.7646 -1.6479 -1.3709
|
|
-1.1442 -0.7298 -0.2370 -0.1321 0.3647 0.6015 0.6647 0.9318
|
|
1.1869 2.9284
|
|
|
|
k = 0.1250-0.2646 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-6.4719 -4.6457 -3.2281 -2.1737 -2.1423 -1.9456 -1.6045 -1.3363
|
|
-1.1095 -0.5448 -0.4706 -0.3335 0.0583 0.1455 0.3732 0.4941
|
|
0.8741 1.9726
|
|
|
|
k = 0.1250-0.1684 0.0000 ( 1933 PWs) bands (ev):
|
|
|
|
-7.4169 -5.4259 -3.8552 -1.9324 -1.8474 -1.7331 -1.3353 -1.1172
|
|
-1.0158 -0.7354 -0.6237 -0.5834 -0.3208 -0.1277 0.1608 0.4279
|
|
0.8230 1.2980
|
|
|
|
k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-7.9824 -5.9368 -4.2965 -1.7343 -1.5962 -1.5527 -1.1747 -0.9842
|
|
-0.9602 -0.8754 -0.7910 -0.6655 -0.6091 -0.0911 0.0725 0.4583
|
|
0.8014 0.8950
|
|
|
|
k = 0.2083 0.3608 0.0000 ( 1904 PWs) bands (ev):
|
|
|
|
-4.8371 -3.6808 -2.7134 -2.5471 -2.1084 -1.8714 -1.8548 -1.5649
|
|
-1.1612 -0.7810 -0.3408 -0.1036 0.3550 0.7098 0.7900 1.3363
|
|
1.6964 3.5062
|
|
|
|
k = 0.2083 0.4571 0.0000 ( 1931 PWs) bands (ev):
|
|
|
|
-3.9023 -3.4025 -2.8707 -2.6056 -2.2044 -1.9043 -1.4474 -1.2736
|
|
-1.1309 -0.9827 -0.4069 0.1827 0.4002 0.7205 0.9348 2.3253
|
|
3.0325 4.9212
|
|
|
|
k = 0.2083 0.5533 0.0000 ( 1944 PWs) bands (ev):
|
|
|
|
-3.4670 -3.3186 -2.9921 -2.5965 -2.2849 -1.9596 -1.2494 -1.1638
|
|
-1.0847 -0.8747 -0.3504 0.4647 0.4848 0.6394 0.8268 3.6201
|
|
4.4354 4.9409
|
|
|
|
k = 0.2083 0.6495 0.0000 ( 1938 PWs) bands (ev):
|
|
|
|
-3.6103 -3.3445 -2.9484 -2.6058 -2.2576 -1.9396 -1.2981 -1.1476
|
|
-1.1168 -0.9734 -0.3799 0.3454 0.4299 0.6837 0.8992 2.9610
|
|
3.8070 5.3095
|
|
|
|
k = 0.2083-0.4090 0.0000 ( 1920 PWs) bands (ev):
|
|
|
|
-4.3265 -3.5072 -2.7750 -2.5883 -2.1359 -1.8740 -1.6573 -1.4838
|
|
-1.1455 -0.8892 -0.3943 0.0315 0.3794 0.7300 0.9004 1.7881
|
|
2.3095 4.2060
|
|
|
|
k = 0.2083-0.3127 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.3790 -3.9371 -2.7937 -2.4483 -2.1800 -1.9546 -1.7930 -1.5068
|
|
-1.1618 -0.6856 -0.2799 -0.2197 0.3112 0.6114 0.6533 0.9569
|
|
1.2280 2.9032
|
|
|
|
k = 0.2083-0.2165 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.3808 -4.5927 -3.2395 -2.2184 -2.2042 -1.8664 -1.5177 -1.3006
|
|
-1.1095 -0.6247 -0.4090 -0.2911 0.1252 0.1499 0.3824 0.4874
|
|
0.8696 2.0245
|
|
|
|
k = 0.2083-0.1203 0.0000 ( 1933 PWs) bands (ev):
|
|
|
|
-7.0955 -5.1567 -3.6557 -2.0745 -1.9824 -1.7489 -1.3342 -1.1210
|
|
-1.0391 -0.7210 -0.6029 -0.4759 -0.2173 -0.0378 0.2155 0.4221
|
|
0.8348 1.5079
|
|
|
|
k = 0.2917 0.5052 0.0000 ( 1934 PWs) bands (ev):
|
|
|
|
-3.2428 -3.1328 -2.8454 -2.6347 -2.1547 -1.9530 -1.3421 -1.3154
|
|
-1.2184 -1.1446 -0.4409 0.3521 0.3784 0.6396 0.8188 3.8323
|
|
4.9032 6.2859
|
|
|
|
k = 0.2917 0.6014 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-3.0775 -3.0578 -2.8508 -2.6509 -2.2280 -1.8956 -1.3324 -1.3235
|
|
-1.2344 -1.1744 -0.4195 0.3863 0.4327 0.6014 0.7286 4.7302
|
|
5.8051 5.8855
|
|
|
|
k = 0.2917 0.6976 0.0000 ( 1925 PWs) bands (ev):
|
|
|
|
-3.5294 -3.2544 -2.8460 -2.6213 -2.0835 -2.0163 -1.3909 -1.3041
|
|
-1.1716 -1.0754 -0.4478 0.2634 0.3814 0.6864 0.9026 3.0194
|
|
3.9307 5.7087
|
|
|
|
k = 0.2917-0.3608 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-4.3290 -3.5719 -2.9304 -2.5767 -2.3344 -1.7822 -1.4844 -1.2166
|
|
-1.1090 -0.8892 -0.3231 0.1141 0.4275 0.7348 0.8940 1.7443
|
|
2.2432 4.1630
|
|
|
|
k = 0.2917-0.2646 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-5.2090 -3.9630 -3.1049 -2.4758 -2.4742 -1.5537 -1.5096 -1.0934
|
|
-1.0881 -0.7808 -0.1754 0.0422 0.4464 0.5931 0.6909 0.8841
|
|
1.1091 2.9867
|
|
|
|
k = 0.2917-0.1684 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-5.9391 -4.3428 -3.2277 -2.4075 -2.3336 -1.6224 -1.3941 -1.1392
|
|
-1.0983 -0.7773 -0.2279 -0.0785 0.2552 0.3057 0.4642 0.4978
|
|
0.8623 2.3203
|
|
|
|
k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev):
|
|
|
|
-3.2372 -3.1646 -2.8932 -2.6191 -2.1382 -2.0539 -1.2982 -1.1857
|
|
-1.1785 -1.1193 -0.3963 0.4176 0.4597 0.6130 0.7610 4.3844
|
|
5.1981 5.2672
|
|
|
|
k = 0.3750 0.7457 0.0000 ( 1948 PWs) bands (ev):
|
|
|
|
-3.7338 -3.4798 -3.1095 -2.5970 -2.4595 -1.8221 -1.1905 -1.1265
|
|
-0.9614 -0.6307 -0.2857 0.4973 0.5086 0.6844 0.8998 2.8302
|
|
3.5404 4.6954
|
|
|
|
k = 0.3750-0.3127 0.0000 ( 1923 PWs) bands (ev):
|
|
|
|
-4.3085 -3.7588 -3.2906 -2.6718 -2.6080 -1.6358 -1.1087 -0.9901
|
|
-0.7769 -0.2650 -0.1427 0.5373 0.5931 0.7868 0.9060 1.5401
|
|
1.9103 3.9219
|
|
|
|
k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev):
|
|
|
|
-4.8332 -3.9261 -3.3031 -2.6686 -2.5622 -1.5306 -1.1784 -0.8957
|
|
-0.8525 -0.3716 -0.0879 0.5421 0.6615 0.6635 0.8248 0.8255
|
|
0.9337 3.2747
|
|
|
|
k = 0.4583 0.7939 0.0000 ( 1950 PWs) bands (ev):
|
|
|
|
-3.9937 -3.7314 -3.4009 -2.7459 -2.6347 -1.6660 -1.0480 -0.9893
|
|
-0.5548 -0.1233 0.1023 0.6516 0.7799 0.8001 1.0091 2.2363
|
|
2.5779 3.7147
|
|
|
|
k = 0.4583-0.2646 0.0000 ( 1938 PWs) bands (ev):
|
|
|
|
-4.1994 -3.8370 -3.4752 -2.8181 -2.6521 -1.6201 -0.9707 -0.9437
|
|
-0.4106 -0.0786 0.2914 0.7619 0.9186 1.1052 1.1060 1.4542
|
|
1.5369 3.5860
|
|
|
|
the Fermi energy is -0.2641 ev
|
|
|
|
! total energy = -223.13876296 Ry
|
|
Harris-Foulkes estimate = -223.13876297 Ry
|
|
estimated scf accuracy < 3.5E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2180.00343322 Ry
|
|
hartree contribution = 1113.22837324 Ry
|
|
xc contribution = -98.60632159 Ry
|
|
ewald contribution = 942.24260517 Ry
|
|
smearing contrib. (-TS) = 0.00001344 Ry
|
|
|
|
total magnetization = 5.26 Bohr mag/cell
|
|
absolute magnetization = 5.84 Bohr mag/cell
|
|
|
|
convergence has been achieved in 24 iterations
|
|
|
|
Writing output data file sr.save
|
|
|
|
init_run : 5.41s CPU 5.63s WALL ( 1 calls)
|
|
electrons : 321.49s CPU 328.17s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 3.98s CPU 4.09s WALL ( 1 calls)
|
|
potinit : 0.34s CPU 0.37s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 238.62s CPU 241.45s WALL ( 24 calls)
|
|
sum_band : 61.15s CPU 63.26s WALL ( 24 calls)
|
|
v_of_rho : 7.38s CPU 7.60s WALL ( 25 calls)
|
|
newd : 7.85s CPU 9.13s WALL ( 25 calls)
|
|
mix_rho : 6.51s CPU 6.59s WALL ( 24 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 5.92s CPU 5.99s WALL ( 4116 calls)
|
|
cegterg : 202.67s CPU 205.07s WALL ( 2016 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.09s CPU 0.09s WALL ( 2016 calls)
|
|
addusdens : 13.67s CPU 15.18s WALL ( 24 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 162.66s CPU 164.74s WALL ( 5061 calls)
|
|
s_psi : 10.18s CPU 10.27s WALL ( 5061 calls)
|
|
g_psi : 1.96s CPU 1.99s WALL ( 2961 calls)
|
|
cdiaghg : 4.54s CPU 4.57s WALL ( 4977 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 161.23s CPU 163.34s WALL ( 5061 calls)
|
|
h_psi:calbec : 11.23s CPU 11.38s WALL ( 5061 calls)
|
|
vloc_psi : 139.88s CPU 141.68s WALL ( 5061 calls)
|
|
add_vuspsi : 10.11s CPU 10.24s WALL ( 5061 calls)
|
|
|
|
General routines
|
|
calbec : 15.83s CPU 16.02s WALL ( 7077 calls)
|
|
fft : 3.81s CPU 3.86s WALL ( 765 calls)
|
|
ffts : 2.17s CPU 2.19s WALL ( 2113 calls)
|
|
fftw : 134.48s CPU 136.05s WALL ( 194018 calls)
|
|
interpolate : 0.69s CPU 0.70s WALL ( 98 calls)
|
|
davcio : 0.00s CPU 0.04s WALL ( 84 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 15.19s CPU 15.27s WALL ( 196896 calls)
|
|
|
|
PWSCF : 5m27.41s CPU 5m37.70s WALL
|
|
|
|
|
|
This run was terminated on: 12:10:57 24May2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|