mirror of https://gitlab.com/QEF/q-e.git
552 lines
24 KiB
Plaintext
552 lines
24 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 24May2017 at 12:12:52
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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 CorelUSPBE.RRKJ3.UPF: wavefunction(s) 4P 4P 3D renormalized
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Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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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 313 151 55 43773 15409 3373
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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= 36
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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Noncollinear calculation with spin-orbit
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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/CorelUSPBE.RRKJ3.UPF
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MD5 check sum: 579deec35b208bdb22fbd1b6e1581569
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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 1193 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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Co 9.00 58.93300 Co( 1.00)
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No symmetry found
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s frac. trans.
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isym = 1 identity
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Time Reversal 0
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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the magnetic double point group is C_1 (1) [C_1 (1) ]
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using the double point group C_1 (1)
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there are 2 classes and 1 irreducible representations
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the character table:
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E -E
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G_2 1.00 -1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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-E -1
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identity E
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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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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Co tau( 1) = ( 0.6666666 0.3333333 0.0000000 )
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2 Co tau( 2) = ( 0.0000000 0.0000000 0.0807845 )
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3 Co tau( 3) = ( 0.6666666 0.3333333 0.1615689 )
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number of k points= 16 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0625000
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k( 3) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0625000
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k( 4) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0625000
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k( 5) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0625000
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k( 6) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0625000
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k( 7) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0625000
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k( 8) = ( 0.3750000 0.0721688 0.0000000), wk = 0.0625000
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k( 9) = ( -0.3750000 -0.0721688 0.0000000), wk = 0.0625000
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k( 10) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0625000
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k( 11) = ( -0.3750000 -0.6495191 0.0000000), wk = 0.0625000
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k( 12) = ( -0.3750000 -0.3608439 0.0000000), wk = 0.0625000
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k( 13) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0625000
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k( 14) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0625000
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k( 15) = ( -0.1250000 -0.5051815 0.0000000), wk = 0.0625000
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k( 16) = ( -0.1250000 -0.2165064 0.0000000), wk = 0.0625000
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cryst. coord.
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k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000
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k( 3) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0625000
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k( 4) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0625000
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k( 5) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0625000
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k( 6) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0625000
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k( 7) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0625000
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k( 8) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0625000
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k( 9) = ( -0.3750000 0.1250000 0.0000000), wk = 0.0625000
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k( 10) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0625000
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k( 11) = ( -0.3750000 -0.3750000 0.0000000), wk = 0.0625000
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k( 12) = ( -0.3750000 -0.1250000 0.0000000), wk = 0.0625000
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k( 13) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0625000
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k( 14) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0625000
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k( 15) = ( -0.1250000 -0.3750000 0.0000000), wk = 0.0625000
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k( 16) = ( -0.1250000 -0.1250000 0.0000000), wk = 0.0625000
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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 > 53.76MB
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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= -0.000023 0.000000
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-----------
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Spin angles Theta, Phi (degree) = 0.0000 0.0000
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-----------
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The potential is recalculated from file :
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/home/asmoguno/ESPRESSOs/qe-6.1/tempdir/per.save/charge-density.dat
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negative rho (up, down): 1.071E-02 4.332E-01
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Starting wfc are 54 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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Computing kpt #: 1
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total cpu time spent up to now is 10.1 secs
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Computing kpt #: 2
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total cpu time spent up to now is 15.9 secs
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Computing kpt #: 3
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total cpu time spent up to now is 21.8 secs
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Computing kpt #: 4
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total cpu time spent up to now is 28.8 secs
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Computing kpt #: 5
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total cpu time spent up to now is 34.8 secs
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Computing kpt #: 6
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total cpu time spent up to now is 41.0 secs
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Computing kpt #: 7
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total cpu time spent up to now is 46.8 secs
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Computing kpt #: 8
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total cpu time spent up to now is 52.5 secs
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Computing kpt #: 9
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total cpu time spent up to now is 58.3 secs
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Computing kpt #: 10
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total cpu time spent up to now is 64.2 secs
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Computing kpt #: 11
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total cpu time spent up to now is 70.1 secs
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Computing kpt #: 12
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total cpu time spent up to now is 75.7 secs
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Computing kpt #: 13
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total cpu time spent up to now is 82.5 secs
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Computing kpt #: 14
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total cpu time spent up to now is 88.3 secs
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Computing kpt #: 15
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total cpu time spent up to now is 94.2 secs
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Computing kpt #: 16
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total cpu time spent up to now is 100.4 secs
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ethr = 1.00E-14, avg # of iterations = 24.4
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total cpu time spent up to now is 100.4 secs
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End of band structure calculation
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------
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eband, Ef (eV) = -75.5062821245659 -0.457778043909281
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------
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k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev):
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-6.9971 -6.9919 -5.3051 -5.0765 -4.7014 -3.8994 -3.8182 -3.6369
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-3.4927 -3.3303 -3.2256 -3.0789 -2.6706 -2.6230 -2.5654 -2.2321
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-2.1993 -2.1736 -2.1632 -2.0393 -1.9306 -1.9041 -1.6373 -1.4954
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-1.3819 -1.2300 -0.8080 -0.7403 -0.6096 -0.2933 -0.2524 0.0696
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0.2245 0.3384 0.6323 1.4685
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0235 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev):
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-5.1166 -5.0811 -4.7052 -4.2017 -4.1062 -4.0685 -3.7439 -3.7118
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-3.3475 -3.1481 -3.0219 -2.7385 -2.7318 -2.5692 -2.3256 -2.1750
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-1.8680 -1.8418 -1.7280 -1.6487 -1.3376 -1.2823 -1.2530 -0.9817
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-0.5473 -0.3949 0.2994 0.3496 0.5202 0.7252 0.7297 1.8488
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1.9671 2.5756 3.7383 4.2602
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0808 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev):
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-5.6261 -5.3487 -4.9241 -4.4841 -4.0427 -4.0124 -3.9628 -3.5969
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-3.3600 -3.0937 -3.0771 -2.9606 -2.8341 -2.5842 -2.5105 -2.4354
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-2.3232 -1.9200 -1.8676 -1.7916 -1.7155 -1.6049 -1.5189 -1.3012
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-1.1813 -0.9328 -0.5086 -0.4097 -0.3177 0.1933 0.3932 0.4596
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0.7301 1.0114 2.0665 2.8339
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 0.9211 0.0768 0.0002 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev):
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-7.9942 -7.9526 -6.0662 -5.9546 -5.2523 -4.3742 -3.6623 -3.5204
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-3.3582 -3.1583 -3.0326 -2.9966 -2.9503 -2.6624 -2.6126 -2.4193
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-2.4133 -2.0065 -1.9543 -1.8470 -1.7514 -1.7240 -1.6082 -1.3552
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-1.1661 -1.1459 -1.0543 -0.9092 -0.8159 -0.7677 -0.6648 -0.2864
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-0.0998 0.2512 0.5887 0.7294
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0012 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.3750 0.3608 0.0000 ( 1940 PWs) bands (ev):
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-5.1166 -5.0811 -4.7052 -4.2017 -4.1062 -4.0685 -3.7439 -3.7118
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-3.3475 -3.1481 -3.0219 -2.7385 -2.7318 -2.5692 -2.3256 -2.1750
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-1.8680 -1.8418 -1.7280 -1.6487 -1.3376 -1.2823 -1.2530 -0.9817
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-0.5473 -0.3949 0.2994 0.3496 0.5202 0.7252 0.7297 1.8488
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1.9671 2.5756 3.7383 4.2602
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0808 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev):
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-4.7803 -4.5623 -4.3649 -4.0496 -3.9654 -3.6642 -3.3498 -3.2976
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-3.2065 -3.1992 -3.0158 -2.9544 -2.7442 -2.7428 -2.5662 -2.2626
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-2.1844 -1.9812 -1.8970 -1.8836 -1.4636 -1.4541 -1.3697 -1.3256
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-1.2577 -0.5547 0.2087 0.2415 0.4131 0.5536 3.4561 4.2697
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4.3117 4.6081 5.0933 5.1794
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev):
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-5.5084 -5.1548 -4.8830 -4.8125 -4.3056 -4.1098 -4.0172 -3.4942
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-3.4376 -3.0899 -3.0455 -2.8143 -2.6933 -2.3632 -2.2889 -2.1875
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-1.7443 -1.6980 -1.5943 -1.4733 -1.3963 -1.3301 -1.3142 -1.0739
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-0.9746 -0.4849 -0.2918 -0.2536 0.3513 0.4522 0.4541 0.6185
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0.6869 0.7201 2.6231 3.1990
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 0.6945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k = 0.3750 0.0722 0.0000 ( 1898 PWs) bands (ev):
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-5.6269 -5.3479 -4.9280 -4.4883 -4.0452 -4.0124 -3.9483 -3.5685
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-3.3608 -3.0980 -3.0774 -2.9523 -2.8825 -2.5885 -2.5064 -2.4334
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-2.3392 -1.8953 -1.8689 -1.8041 -1.7145 -1.6117 -1.5086 -1.3132
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-1.1863 -0.8816 -0.4939 -0.4350 -0.3139 0.1729 0.3962 0.4652
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0.7336 1.0027 2.0662 2.8356
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 0.7885 0.2053 0.0002 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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k =-0.3750-0.0722 0.0000 ( 1898 PWs) bands (ev):
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-5.6261 -5.3487 -4.9241 -4.4841 -4.0427 -4.0124 -3.9628 -3.5969
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-3.3600 -3.0937 -3.0771 -2.9606 -2.8341 -2.5842 -2.5105 -2.4354
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-2.3232 -1.9200 -1.8676 -1.7916 -1.7155 -1.6049 -1.5189 -1.3012
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-1.1813 -0.9328 -0.5086 -0.4097 -0.3177 0.1933 0.3932 0.4596
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0.7301 1.0114 2.0665 2.8339
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.9211 0.0768 0.0002 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750 0.2165 0.0000 ( 1928 PWs) bands (ev):
|
|
|
|
-5.5084 -5.1548 -4.8830 -4.8125 -4.3056 -4.1098 -4.0172 -3.4942
|
|
-3.4376 -3.0899 -3.0455 -2.8143 -2.6933 -2.3632 -2.2889 -2.1875
|
|
-1.7443 -1.6980 -1.5943 -1.4733 -1.3963 -1.3301 -1.3142 -1.0739
|
|
-0.9746 -0.4849 -0.2918 -0.2536 0.3513 0.4522 0.4541 0.6185
|
|
0.6869 0.7201 2.6231 3.1990
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 0.6945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750-0.6495 0.0000 ( 1936 PWs) bands (ev):
|
|
|
|
-4.7883 -4.5628 -4.3633 -4.0066 -3.9941 -3.6493 -3.3515 -3.2914
|
|
-3.2532 -3.1987 -3.0251 -2.9371 -2.7427 -2.7152 -2.5343 -2.3107
|
|
-2.2072 -1.9862 -1.9257 -1.8772 -1.4467 -1.4345 -1.3393 -1.3157
|
|
-1.2555 -0.6063 0.2199 0.2719 0.4051 0.5427 3.4576 4.2733
|
|
4.3137 4.5977 5.0910 5.1793
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3750-0.3608 0.0000 ( 1940 PWs) bands (ev):
|
|
|
|
-5.1171 -5.0833 -4.7034 -4.1953 -4.1053 -4.0876 -3.7432 -3.6741
|
|
-3.3498 -3.2014 -3.0054 -2.7387 -2.7189 -2.5234 -2.3733 -2.1525
|
|
-1.8950 -1.8351 -1.7513 -1.6680 -1.3151 -1.2966 -1.2098 -0.9887
|
|
-0.5519 -0.3970 0.3137 0.3411 0.5401 0.7148 0.7212 1.8498
|
|
1.9726 2.5653 3.7407 4.2600
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0831 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250 0.0722 0.0000 ( 1935 PWs) bands (ev):
|
|
|
|
-7.9942 -7.9526 -6.0662 -5.9546 -5.2523 -4.3742 -3.6623 -3.5204
|
|
-3.3582 -3.1583 -3.0326 -2.9966 -2.9503 -2.6624 -2.6126 -2.4193
|
|
-2.4133 -2.0065 -1.9543 -1.8470 -1.7514 -1.7240 -1.6082 -1.3552
|
|
-1.1661 -1.1459 -1.0543 -0.9092 -0.8159 -0.7677 -0.6648 -0.2864
|
|
-0.0998 0.2512 0.5887 0.7294
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0012 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250 0.3608 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.6269 -5.3479 -4.9280 -4.4883 -4.0452 -4.0124 -3.9483 -3.5685
|
|
-3.3608 -3.0980 -3.0774 -2.9523 -2.8825 -2.5885 -2.5064 -2.4334
|
|
-2.3392 -1.8953 -1.8689 -1.8041 -1.7145 -1.6117 -1.5086 -1.3132
|
|
-1.1863 -0.8816 -0.4939 -0.4350 -0.3139 0.1729 0.3962 0.4652
|
|
0.7336 1.0027 2.0662 2.8356
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 0.7885 0.2053 0.0002 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250-0.5052 0.0000 ( 1940 PWs) bands (ev):
|
|
|
|
-5.1171 -5.0833 -4.7034 -4.1953 -4.1053 -4.0876 -3.7432 -3.6741
|
|
-3.3498 -3.2014 -3.0054 -2.7387 -2.7189 -2.5234 -2.3733 -2.1525
|
|
-1.8950 -1.8351 -1.7513 -1.6680 -1.3151 -1.2966 -1.2098 -0.9887
|
|
-0.5519 -0.3970 0.3137 0.3411 0.5401 0.7148 0.7212 1.8498
|
|
1.9726 2.5653 3.7407 4.2600
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0831 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250-0.2165 0.0000 ( 1914 PWs) bands (ev):
|
|
|
|
-6.9969 -6.9922 -5.3060 -5.0770 -4.7025 -3.8889 -3.8062 -3.6375
|
|
-3.5182 -3.3173 -3.2179 -3.0545 -2.7320 -2.6990 -2.4947 -2.2179
|
|
-2.2117 -2.1846 -2.1779 -1.9961 -1.9157 -1.8938 -1.6279 -1.5018
|
|
-1.4075 -1.2498 -0.7462 -0.6851 -0.6752 -0.2905 -0.2764 0.0548
|
|
0.2304 0.3382 0.6342 1.4710
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0003 1.0006 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is -0.4578 ev
|
|
|
|
Writing output data file per.save
|
|
|
|
init_run : 3.39s CPU 3.72s WALL ( 1 calls)
|
|
electrons : 94.95s CPU 96.53s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.04s CPU 0.05s WALL ( 16 calls)
|
|
wfcinit:wfcr : 5.03s CPU 5.10s WALL ( 16 calls)
|
|
potinit : 0.41s CPU 0.45s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 94.95s CPU 96.52s WALL ( 1 calls)
|
|
v_of_rho : 0.31s CPU 0.33s WALL ( 1 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
v_xc : 0.30s CPU 0.32s WALL ( 1 calls)
|
|
newd : 1.79s CPU 2.07s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 16 calls)
|
|
cegterg : 87.78s CPU 89.22s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 58.07s CPU 58.92s WALL ( 439 calls)
|
|
s_psi : 5.68s CPU 5.72s WALL ( 439 calls)
|
|
g_psi : 1.03s CPU 1.04s WALL ( 391 calls)
|
|
cdiaghg : 3.58s CPU 3.63s WALL ( 407 calls)
|
|
cegterg:over : 9.37s CPU 9.49s WALL ( 391 calls)
|
|
cegterg:upda : 7.00s CPU 7.08s WALL ( 391 calls)
|
|
cegterg:last : 6.24s CPU 6.32s WALL ( 114 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 57.48s CPU 58.34s WALL ( 439 calls)
|
|
h_psi:calbec : 5.15s CPU 5.22s WALL ( 439 calls)
|
|
vloc_psi : 46.87s CPU 47.60s WALL ( 439 calls)
|
|
add_vuspsi : 5.46s CPU 5.52s WALL ( 439 calls)
|
|
|
|
General routines
|
|
calbec : 5.15s CPU 5.21s WALL ( 439 calls)
|
|
fft : 0.16s CPU 0.17s WALL ( 31 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 33.92s CPU 34.35s WALL ( 49508 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
davcio : 0.00s CPU 0.06s WALL ( 32 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 3.30s CPU 3.39s WALL ( 49543 calls)
|
|
|
|
PWSCF : 1m39.22s CPU 1m57.02s WALL
|
|
|
|
|
|
This run was terminated on: 12:14:49 24May2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|