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 12:10:58
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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: 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 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) = 90.0000 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/par.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 16.0 secs
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Computing kpt #: 3
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total cpu time spent up to now is 21.7 secs
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Computing kpt #: 4
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total cpu time spent up to now is 28.9 secs
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Computing kpt #: 5
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total cpu time spent up to now is 34.7 secs
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Computing kpt #: 6
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total cpu time spent up to now is 40.7 secs
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Computing kpt #: 7
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total cpu time spent up to now is 45.9 secs
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Computing kpt #: 8
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total cpu time spent up to now is 51.8 secs
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Computing kpt #: 9
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total cpu time spent up to now is 57.5 secs
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Computing kpt #: 10
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total cpu time spent up to now is 63.4 secs
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Computing kpt #: 11
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total cpu time spent up to now is 69.5 secs
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Computing kpt #: 12
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total cpu time spent up to now is 75.2 secs
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Computing kpt #: 13
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total cpu time spent up to now is 82.3 secs
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Computing kpt #: 14
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total cpu time spent up to now is 88.2 secs
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Computing kpt #: 15
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total cpu time spent up to now is 94.0 secs
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Computing kpt #: 16
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total cpu time spent up to now is 100.3 secs
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ethr = 1.00E-14, avg # of iterations = 24.5
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total cpu time spent up to now is 100.3 secs
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End of band structure calculation
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------
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eband, Ef (eV) = -75.5059287216436 -0.454721315571854
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------
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k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev):
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-6.9970 -6.9920 -5.3056 -5.0767 -4.7022 -3.8959 -3.8093 -3.6369
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-3.5067 -3.3202 -3.2279 -3.0631 -2.7051 -2.6558 -2.5299 -2.2414
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-2.2067 -2.1894 -2.1603 -2.0038 -1.9356 -1.8880 -1.6285 -1.5057
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-1.3918 -1.2342 -0.7803 -0.7105 -0.6419 -0.2991 -0.2598 0.0618
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0.2269 0.3397 0.6330 1.4701
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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 1.0042 0.0001 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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-5.1172 -5.0822 -4.7040 -4.1989 -4.1060 -4.0779 -3.7439 -3.6912
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-3.3497 -3.1789 -3.0095 -2.7451 -2.7222 -2.5472 -2.3493 -2.1598
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-1.8760 -1.8385 -1.7438 -1.6564 -1.3279 -1.2915 -1.2303 -0.9852
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-0.5550 -0.3917 0.3014 0.3501 0.5322 0.7144 0.7300 1.8499
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1.9692 2.5706 3.7393 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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1.0825 0.0380 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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-5.6265 -5.3483 -4.9263 -4.4856 -4.0431 -4.0141 -3.9545 -3.5829
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-3.3619 -3.0987 -3.0794 -2.9575 -2.8517 -2.5894 -2.5026 -2.4284
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-2.3351 -1.9064 -1.8741 -1.7965 -1.7175 -1.6047 -1.5173 -1.3239
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-1.1659 -0.9090 -0.4971 -0.4199 -0.3183 0.1821 0.3937 0.4615
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0.7316 1.0081 2.0661 2.8350
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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 0.8485 0.1328 0.0003 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 -6.0663 -5.9546 -5.2526 -4.3738 -3.6639 -3.5155
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-3.3595 -3.1469 -3.0396 -2.9944 -2.9525 -2.6938 -2.5954 -2.4279
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-2.4065 -2.0071 -1.9300 -1.8717 -1.7373 -1.7174 -1.6207 -1.3452
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-1.1659 -1.1434 -1.0549 -0.9151 -0.7980 -0.7920 -0.6647 -0.2851
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-0.1013 0.2545 0.5868 0.7304
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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 1.0010 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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-5.1168 -5.0822 -4.7042 -4.1987 -4.1062 -4.0782 -3.7444 -3.6930
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-3.3490 -3.1848 -3.0001 -2.7384 -2.7259 -2.5469 -2.3487 -2.1623
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-1.8861 -1.8353 -1.7396 -1.6557 -1.3352 -1.3018 -1.2166 -0.9829
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-0.5499 -0.3968 0.3026 0.3491 0.5324 0.7138 0.7304 1.8497
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1.9695 2.5706 3.7395 4.2601
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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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1.0833 0.0488 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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-4.7844 -4.5621 -4.3641 -4.0294 -3.9806 -3.6554 -3.3532 -3.2943
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-3.2487 -3.1787 -3.0244 -2.9406 -2.7447 -2.7287 -2.5443 -2.2875
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-2.2000 -1.9834 -1.9079 -1.8766 -1.4802 -1.4355 -1.3475 -1.3255
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-1.2513 -0.5802 0.2110 0.2607 0.4093 0.5484 3.4570 4.2713
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4.3129 4.6030 5.0920 5.1793
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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 1.0556 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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-5.5083 -5.1547 -4.8830 -4.8124 -4.3058 -4.1100 -4.0173 -3.4933
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-3.4378 -3.1262 -3.0063 -2.8131 -2.6949 -2.3577 -2.3008 -2.1794
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-1.7503 -1.6900 -1.5976 -1.4723 -1.3938 -1.3337 -1.3248 -1.0732
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-0.9679 -0.4855 -0.2840 -0.2604 0.3536 0.4418 0.4641 0.6116
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0.6908 0.7211 2.6230 3.1991
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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 0.7336 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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-5.6264 -5.3483 -4.9261 -4.4861 -4.0432 -4.0139 -3.9549 -3.5842
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-3.3631 -3.1016 -3.0781 -2.9492 -2.8545 -2.5897 -2.4813 -2.4480
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-2.3351 -1.9082 -1.8769 -1.7992 -1.7133 -1.6029 -1.5189 -1.3210
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-1.1678 -0.9106 -0.4930 -0.4251 -0.3177 0.1830 0.3950 0.4622
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0.7310 1.0074 2.0662 2.8349
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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 0.8101 0.1610 0.0003 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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-5.6264 -5.3483 -4.9261 -4.4861 -4.0432 -4.0139 -3.9549 -3.5842
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-3.3631 -3.1016 -3.0781 -2.9492 -2.8546 -2.5897 -2.4813 -2.4480
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-2.3351 -1.9083 -1.8769 -1.7992 -1.7133 -1.6029 -1.5189 -1.3210
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-1.1678 -0.9106 -0.4930 -0.4251 -0.3177 0.1830 0.3950 0.4622
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0.7310 1.0074 2.0662 2.8349
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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 0.8101 0.1610 0.0003 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):
|
|
|
|
-5.5083 -5.1547 -4.8830 -4.8124 -4.3058 -4.1100 -4.0173 -3.4933
|
|
-3.4378 -3.1262 -3.0063 -2.8131 -2.6949 -2.3577 -2.3008 -2.1794
|
|
-1.7503 -1.6900 -1.5976 -1.4724 -1.3938 -1.3337 -1.3248 -1.0732
|
|
-0.9679 -0.4855 -0.2840 -0.2604 0.3536 0.4418 0.4642 0.6116
|
|
0.6908 0.7211 2.6230 3.1991
|
|
|
|
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 0.7336 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):
|
|
|
|
-4.7844 -4.5621 -4.3641 -4.0294 -3.9806 -3.6554 -3.3532 -3.2943
|
|
-3.2487 -3.1788 -3.0244 -2.9406 -2.7447 -2.7287 -2.5443 -2.2875
|
|
-2.2000 -1.9834 -1.9079 -1.8766 -1.4802 -1.4355 -1.3475 -1.3255
|
|
-1.2513 -0.5802 0.2110 0.2607 0.4093 0.5484 3.4570 4.2713
|
|
4.3129 4.6030 5.0920 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 1.0556 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):
|
|
|
|
-5.1168 -5.0822 -4.7042 -4.1987 -4.1062 -4.0782 -3.7444 -3.6930
|
|
-3.3490 -3.1848 -3.0000 -2.7384 -2.7259 -2.5469 -2.3487 -2.1623
|
|
-1.8861 -1.8353 -1.7396 -1.6557 -1.3352 -1.3018 -1.2166 -0.9829
|
|
-0.5499 -0.3968 0.3026 0.3491 0.5324 0.7138 0.7304 1.8497
|
|
1.9695 2.5706 3.7395 4.2601
|
|
|
|
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
|
|
1.0833 0.0488 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 -6.0663 -5.9546 -5.2526 -4.3738 -3.6639 -3.5156
|
|
-3.3595 -3.1469 -3.0396 -2.9944 -2.9525 -2.6938 -2.5954 -2.4279
|
|
-2.4065 -2.0071 -1.9300 -1.8717 -1.7373 -1.7174 -1.6207 -1.3452
|
|
-1.1659 -1.1434 -1.0549 -0.9152 -0.7979 -0.7920 -0.6647 -0.2851
|
|
-0.1013 0.2545 0.5868 0.7304
|
|
|
|
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 1.0010 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1250 0.3608 0.0000 ( 1898 PWs) bands (ev):
|
|
|
|
-5.6265 -5.3483 -4.9263 -4.4856 -4.0431 -4.0141 -3.9545 -3.5829
|
|
-3.3619 -3.0987 -3.0794 -2.9575 -2.8517 -2.5894 -2.5026 -2.4284
|
|
-2.3351 -1.9064 -1.8741 -1.7965 -1.7175 -1.6047 -1.5173 -1.3239
|
|
-1.1659 -0.9090 -0.4971 -0.4199 -0.3183 0.1821 0.3937 0.4615
|
|
0.7316 1.0081 2.0661 2.8350
|
|
|
|
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 0.8485 0.1328 0.0003 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):
|
|
|
|
-5.1172 -5.0822 -4.7040 -4.1989 -4.1060 -4.0779 -3.7439 -3.6912
|
|
-3.3497 -3.1789 -3.0095 -2.7451 -2.7222 -2.5472 -2.3493 -2.1598
|
|
-1.8760 -1.8385 -1.7438 -1.6564 -1.3279 -1.2915 -1.2303 -0.9852
|
|
-0.5550 -0.3917 0.3014 0.3501 0.5322 0.7144 0.7300 1.8499
|
|
1.9692 2.5706 3.7393 4.2602
|
|
|
|
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
|
|
1.0825 0.0380 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):
|
|
|
|
-6.9970 -6.9920 -5.3056 -5.0767 -4.7022 -3.8959 -3.8093 -3.6369
|
|
-3.5067 -3.3202 -3.2279 -3.0631 -2.7051 -2.6558 -2.5299 -2.2414
|
|
-2.2067 -2.1893 -2.1603 -2.0038 -1.9356 -1.8880 -1.6285 -1.5057
|
|
-1.3918 -1.2342 -0.7803 -0.7105 -0.6419 -0.2991 -0.2598 0.0618
|
|
0.2269 0.3397 0.6330 1.4701
|
|
|
|
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 1.0042 0.0001 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is -0.4547 ev
|
|
|
|
Writing output data file par.save
|
|
|
|
init_run : 3.38s CPU 3.77s WALL ( 1 calls)
|
|
electrons : 95.28s CPU 96.30s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.05s CPU 0.05s WALL ( 16 calls)
|
|
wfcinit:wfcr : 5.20s CPU 5.25s WALL ( 16 calls)
|
|
potinit : 0.41s CPU 0.44s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 95.28s CPU 96.29s WALL ( 1 calls)
|
|
v_of_rho : 0.32s CPU 0.33s WALL ( 1 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
v_xc : 0.31s CPU 0.32s WALL ( 1 calls)
|
|
newd : 1.76s CPU 2.11s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 16 calls)
|
|
cegterg : 87.92s CPU 88.85s WALL ( 31 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 58.39s CPU 58.93s WALL ( 439 calls)
|
|
s_psi : 5.66s CPU 5.70s WALL ( 439 calls)
|
|
g_psi : 1.02s CPU 1.03s WALL ( 392 calls)
|
|
cdiaghg : 3.59s CPU 3.64s WALL ( 408 calls)
|
|
cegterg:over : 9.36s CPU 9.43s WALL ( 392 calls)
|
|
cegterg:upda : 7.05s CPU 7.08s WALL ( 392 calls)
|
|
cegterg:last : 6.21s CPU 6.24s WALL ( 113 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 57.85s CPU 58.38s WALL ( 439 calls)
|
|
h_psi:calbec : 5.10s CPU 5.15s WALL ( 439 calls)
|
|
vloc_psi : 47.37s CPU 47.78s WALL ( 439 calls)
|
|
add_vuspsi : 5.38s CPU 5.46s WALL ( 439 calls)
|
|
|
|
General routines
|
|
calbec : 5.10s CPU 5.14s WALL ( 439 calls)
|
|
fft : 0.16s CPU 0.17s WALL ( 31 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 34.16s CPU 34.39s WALL ( 49364 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
davcio : 0.00s CPU 0.05s WALL ( 32 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 3.45s CPU 3.54s WALL ( 49399 calls)
|
|
|
|
PWSCF : 1m39.54s CPU 1m53.81s WALL
|
|
|
|
|
|
This run was terminated on: 12:12:52 24May2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|