mirror of https://gitlab.com/QEF/q-e.git
1390 lines
62 KiB
Plaintext
1390 lines
62 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 14038) starts on 17Jan2018 at 7:49:42
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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K-points division: npool = 2
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band groups division: nbgrp = 2
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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 649 649 199 11017 11017 1917
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bravais-lattice index = 0
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lattice parameter (alat) = 10.2612 a.u.
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unit-cell volume = 270.1072 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 33
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 180.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 10.261213 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.000000 0.500000 0.500000 )
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a(2) = ( 0.500000 0.000000 0.500000 )
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a(3) = ( 0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 1.000000 1.000000 )
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b(2) = ( 1.000000 -1.000000 1.000000 )
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b(3) = ( 1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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./Si.bhs
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MD5 check sum: a27a73b327aba9ec6bb45d294069e23f
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Pseudo is Norm-conserving, Zval = 4.0
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From published tables, or generated by old fitcar code (analytical format)
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym. Ops., with inversion, found (36 have fractional translation)
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s frac. trans.
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isym = 1 identity
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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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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( 0 1 -1 ) f =( 0.0000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( 0 -1 1 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 )
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( -1 0 1 ) ( 0.0000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( -1 0 1 ) f =( 0.0000000 )
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( 0 -1 1 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 )
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( 0 1 -1 ) ( -0.5000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 ) f =( -0.5000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 1 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( -0.5000000 )
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( 0 1 -1 ) ( 0.0000000 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 0 1 ) f =( 0.0000000 )
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( -1 0 1 ) ( 0.0000000 )
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( 0 -1 1 ) ( -0.5000000 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 1 -1 0 ) f =( -0.5000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( 1 0 0 ) f =( -0.5000000 )
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( 1 -1 0 ) ( 0.0000000 )
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( 1 0 -1 ) ( 0.0000000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 -1 1 ) f =( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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( -1 0 1 ) ( -0.5000000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 0 1 -1 ) f =( 0.0000000 )
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( -1 1 0 ) ( -0.5000000 )
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( 0 1 0 ) ( 0.0000000 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 1 -1 0 ) f =( 0.0000000 )
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( 0 -1 1 ) ( -0.5000000 )
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( 0 -1 0 ) ( 0.0000000 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( -1 1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( 0.0000000 )
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( -1 0 1 ) ( 0.0000000 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 0 -1 ) f =( 0.0000000 )
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( 0 1 -1 ) ( 0.0000000 )
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( 1 0 -1 ) ( -0.5000000 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 0 1 ) f =( -0.5000000 )
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( -1 1 0 ) ( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 1 0 -1 ) f =( 0.0000000 )
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( 0 0 -1 ) ( 0.0000000 )
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( 0 1 -1 ) ( -0.5000000 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 -1 0 ) ( -0.5000000 )
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( 0 -1 1 ) ( 0.0000000 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(25) = ( -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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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 ) f =( 0.0000000 )
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( -1 0 1 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 0 1 -1 ) f =( 0.0000000 )
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( 0 1 0 ) ( -0.5000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 1 0 0 ) f =( -0.5000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 1 0 -1 ) f =( 0.0000000 )
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( 0 1 -1 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 ) f =( 0.0000000 )
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( 0 -1 1 ) ( -0.5000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 ) f =( -0.5000000 )
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( -1 0 0 ) ( 0.0000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 -1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 -1 1 ) ( 0.0000000 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 0 -1 ) f =( 0.0000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 0 1 -1 ) ( -0.5000000 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( -1 1 0 ) f =( -0.5000000 )
|
|
( -1 0 1 ) ( 0.0000000 )
|
|
( -1 0 0 ) ( 0.0000000 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( -1 0 0 ) f =( -0.5000000 )
|
|
( -1 1 0 ) ( 0.0000000 )
|
|
( -1 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 1 -1 ) f =( 0.0000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
( 1 0 -1 ) ( -0.5000000 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( 0 -1 1 ) f =( 0.0000000 )
|
|
( 1 -1 0 ) ( -0.5000000 )
|
|
( 0 -1 0 ) ( 0.0000000 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( -1 1 0 ) f =( 0.0000000 )
|
|
( 0 1 -1 ) ( -0.5000000 )
|
|
( 0 1 0 ) ( 0.0000000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( 1 -1 0 ) f =( -0.5000000 )
|
|
( 1 0 0 ) ( 0.0000000 )
|
|
( 1 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 0 1 ) f =( 0.0000000 )
|
|
( 0 -1 1 ) ( 0.0000000 )
|
|
( -1 0 1 ) ( -0.5000000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 0 -1 ) f =( -0.5000000 )
|
|
( 1 -1 0 ) ( 0.0000000 )
|
|
( 1 0 0 ) ( 0.0000000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( -1 0 1 ) f =( 0.0000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
( 0 -1 1 ) ( -0.5000000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( 0 1 0 ) f =( 0.0000000 )
|
|
( -1 1 0 ) ( -0.5000000 )
|
|
( 0 1 -1 ) ( 0.0000000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
|
|
2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
|
|
2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 )
|
|
|
|
number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
|
|
k( 2) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 3) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 4) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250
|
|
k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0234375
|
|
k( 7) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0937500
|
|
k( 8) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0937500
|
|
k( 9) = ( -0.3750000 -0.6250000 0.6250000), wk = 0.0937500
|
|
k( 10) = ( -0.2500000 -0.5000000 0.5000000), wk = 0.0937500
|
|
k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0937500
|
|
k( 12) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0468750
|
|
k( 13) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0234375
|
|
k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0937500
|
|
k( 15) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0937500
|
|
k( 16) = ( -0.1250000 -0.6250000 0.6250000), wk = 0.0937500
|
|
k( 17) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0468750
|
|
k( 18) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0234375
|
|
k( 19) = ( -0.1250000 -0.8750000 0.8750000), wk = 0.0937500
|
|
k( 20) = ( 0.0000000 -0.7500000 0.7500000), wk = 0.0468750
|
|
k( 21) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0117188
|
|
k( 22) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0937500
|
|
k( 23) = ( -0.3750000 -0.6250000 0.8750000), wk = 0.1875000
|
|
k( 24) = ( -0.2500000 -0.5000000 0.7500000), wk = 0.0937500
|
|
k( 25) = ( -0.2500000 -0.7500000 1.0000000), wk = 0.0937500
|
|
k( 26) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.1875000
|
|
k( 27) = ( 0.0000000 -0.5000000 0.7500000), wk = 0.0937500
|
|
k( 28) = ( -1.0000000 0.2500000 0.0000000), wk = 0.0468750
|
|
k( 29) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0234375
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
|
|
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0312500
|
|
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0312500
|
|
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
|
|
k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375
|
|
k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500
|
|
k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500
|
|
k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0937500
|
|
k( 10) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0937500
|
|
k( 11) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0937500
|
|
k( 12) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0468750
|
|
k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375
|
|
k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500
|
|
k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
|
|
k( 16) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0937500
|
|
k( 17) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0468750
|
|
k( 18) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375
|
|
k( 19) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0937500
|
|
k( 20) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0468750
|
|
k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188
|
|
k( 22) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500
|
|
k( 23) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.1875000
|
|
k( 24) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0937500
|
|
k( 25) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500
|
|
k( 26) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.1875000
|
|
k( 27) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0937500
|
|
k( 28) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0468750
|
|
k( 29) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0234375
|
|
|
|
Dense grid: 11017 G-vectors FFT dimensions: ( 32, 32, 32)
|
|
|
|
Dynamical RAM for wfc: 0.69 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 11.09 MB
|
|
|
|
Dynamical RAM for str. fact: 0.17 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.17 MB
|
|
|
|
Dynamical RAM for qrad: 0.15 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 1.25 MB
|
|
|
|
Dynamical RAM for rhoin: 0.42 MB
|
|
|
|
Dynamical RAM for rho*nmix: 2.69 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.71 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.80 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 2.77 MB
|
|
|
|
Dynamical RAM for hpsi: 2.77 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 1.41 MB
|
|
|
|
Estimated static dynamical RAM per process > 18.24 MB
|
|
|
|
Estimated max dynamical RAM per process > 24.59 MB
|
|
|
|
Estimated total dynamical RAM > 98.37 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99900, renormalised to 8.00000
|
|
Starting wfc are random
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.4
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.70E-04, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -15.88789771 Ry
|
|
Harris-Foulkes estimate = -15.90833716 Ry
|
|
estimated scf accuracy < 0.06158890 Ry
|
|
|
|
iteration # 2 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.70E-04, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -15.89149911 Ry
|
|
Harris-Foulkes estimate = -15.89171929 Ry
|
|
estimated scf accuracy < 0.00179752 Ry
|
|
|
|
iteration # 3 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-05, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -15.89150562 Ry
|
|
Harris-Foulkes estimate = -15.89151145 Ry
|
|
estimated scf accuracy < 0.00005917 Ry
|
|
|
|
iteration # 4 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.40E-07, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -15.89150613 Ry
|
|
Harris-Foulkes estimate = -15.89150611 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 5 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-10, avg # of iterations = 5.9
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -15.89150614 Ry
|
|
Harris-Foulkes estimate = -15.89150614 Ry
|
|
estimated scf accuracy < 1.0E-10 Ry
|
|
|
|
iteration # 6 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev):
|
|
|
|
-5.9607 5.9747 5.9747 5.9747 8.5225 8.5225 8.5225 9.1224
|
|
13.6330 13.6330 13.6339 17.0884 17.0884 17.0884 21.0428 28.6275
|
|
28.6275 28.6275 29.7162 29.7162 30.8330 30.8330 30.8330 35.2975
|
|
35.2975 35.2975 40.0905 40.0905 40.0905 42.5231 43.9693 43.9693
|
|
46.3015
|
|
|
|
occupation numbers
|
|
1.0000 0.9988 0.9988 0.9988 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.1250 0.1250-0.1250 ( 1387 PWs) bands (ev):
|
|
|
|
-5.7562 4.3743 5.6919 5.6919 8.3949 8.9394 8.9394 10.5013
|
|
13.1451 13.1451 14.4402 16.4972 18.2471 18.2471 22.2940 26.6933
|
|
26.6933 26.8530 29.3740 29.3740 31.4402 31.4402 32.3102 35.4842
|
|
37.2603 37.2603 37.7779 39.5988 39.5988 42.2191 42.2191 43.2742
|
|
44.3504
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0001 1.0001 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 1375 PWs) bands (ev):
|
|
|
|
-5.1599 2.0547 5.2304 5.2304 7.8921 9.4460 9.4460 12.6831
|
|
13.0915 13.0915 14.7447 17.5552 20.4366 20.4366 23.5366 23.6023
|
|
23.6023 25.6951 29.5340 29.5340 31.8208 31.8208 33.1312 34.6412
|
|
36.0089 37.5445 37.5445 38.8530 38.8530 39.8887 39.8887 43.7209
|
|
43.9928
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.3750 0.3750-0.3750 ( 1377 PWs) bands (ev):
|
|
|
|
-4.2647 0.0397 4.9098 4.9098 7.5183 9.3845 9.3845 13.6813
|
|
14.4564 14.4564 15.3644 19.5419 19.5419 19.7039 22.2476 24.3206
|
|
24.3206 28.6187 29.3443 29.3632 29.3632 32.0933 32.0933 34.0316
|
|
34.0316 35.0820 36.7089 37.9506 37.9506 39.0355 39.0355 40.0683
|
|
42.7422
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 1380 PWs) bands (ev):
|
|
|
|
-3.6242 -0.9831 4.8002 4.8002 7.3879 9.2716 9.2716 13.5229
|
|
16.3941 16.3941 17.0158 17.1733 17.1733 18.5920 24.8641 25.6049
|
|
27.3561 27.3561 27.4302 27.4302 31.2215 32.1886 32.1886 32.5928
|
|
32.5928 34.0167 37.0993 37.7052 37.7052 38.4599 38.4599 38.7227
|
|
42.0473
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 1387 PWs) bands (ev):
|
|
|
|
-5.6874 4.6285 5.1801 5.1801 7.9443 9.6410 9.6410 10.1911
|
|
12.3746 13.9341 14.7379 17.5586 17.5586 18.0052 22.8893 26.1665
|
|
26.1665 27.5235 28.0674 28.9952 31.6950 32.0758 32.0758 37.0846
|
|
37.0846 37.5313 38.4254 38.4254 38.5507 40.7276 42.7839 43.4494
|
|
43.9370
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.3750 0.1250-0.1250 ( 1370 PWs) bands (ev):
|
|
|
|
-5.2182 2.7544 4.6754 4.7381 8.0630 9.5983 10.3910 10.6276
|
|
13.2845 14.0902 15.7659 17.3516 18.9620 20.1949 23.3177 23.7051
|
|
24.9149 27.0796 27.2042 28.5546 31.5036 32.4955 33.5107 35.1618
|
|
36.8904 37.5582 37.5656 38.5798 38.9464 39.8427 41.3185 41.4827
|
|
44.1586
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.5000 0.2500-0.2500 ( 1382 PWs) bands (ev):
|
|
|
|
-4.4022 0.7020 4.1474 4.4120 8.1374 9.5384 10.3853 11.3351
|
|
15.1605 15.1942 15.6523 19.1451 19.1892 20.8930 22.4916 23.2829
|
|
24.2962 27.4779 28.1426 29.1483 30.3111 30.9112 32.7668 34.6385
|
|
35.7012 35.7024 36.0338 37.1310 38.6048 38.7010 40.3430 41.7659
|
|
43.2581
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.3750-0.6250 0.6250 ( 1383 PWs) bands (ev):
|
|
|
|
-3.5384 -0.7601 3.7044 4.4383 8.0745 9.4060 10.0247 13.2158
|
|
14.7979 16.3251 17.2858 17.4826 18.1881 20.6958 23.8931 25.3967
|
|
25.9290 26.6882 27.5202 27.9083 30.3073 31.5139 32.1722 32.8983
|
|
33.5320 35.2518 35.5493 35.7888 38.2335 38.9831 39.3521 39.9799
|
|
42.8419
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.2500-0.5000 0.5000 ( 1378 PWs) bands (ev):
|
|
|
|
-3.7838 -0.3893 3.5239 4.7329 8.2369 9.5149 9.7981 13.7301
|
|
13.9710 15.0035 16.9764 18.1684 20.0468 20.3269 22.5220 24.3605
|
|
26.1616 27.6735 28.0418 28.0609 30.4311 30.7344 32.7039 33.1806
|
|
33.3099 34.6094 35.9568 36.7729 38.9999 39.0539 39.1277 40.1485
|
|
42.8675
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.1250-0.3750 0.3750 ( 1374 PWs) bands (ev):
|
|
|
|
-4.7089 1.3594 3.6745 5.2185 8.5984 9.6183 9.7511 12.1277
|
|
12.3659 15.5914 15.8773 18.1754 19.7277 21.2218 22.1251 23.5887
|
|
24.5915 27.3915 27.6012 28.4072 31.3947 31.8559 32.6793 34.9672
|
|
35.2173 36.2402 36.7968 37.7637 38.9943 39.6063 40.0434 42.7688
|
|
43.2284
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000-0.2500 0.2500 ( 1375 PWs) bands (ev):
|
|
|
|
-5.4196 3.2921 4.3567 5.6910 8.9401 9.0767 9.2546 11.3749
|
|
12.2430 13.8809 15.4730 16.9850 18.1847 20.2862 23.3942 23.7872
|
|
26.4758 26.8506 27.2640 28.5694 31.7163 31.9595 33.8808 35.8337
|
|
36.5934 37.3177 38.1088 39.3912 39.4016 39.8043 41.4415 41.6918
|
|
43.9369
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0001 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 1355 PWs) bands (ev):
|
|
|
|
-4.8777 2.4595 4.1093 4.1093 7.0356 9.0085 11.6541 11.6541
|
|
13.7867 14.8355 17.1267 18.8315 18.8315 19.4907 23.0850 23.0850
|
|
24.1458 25.7676 26.5494 30.4943 31.5914 32.6096 32.6096 35.0604
|
|
35.0604 35.1331 35.7661 40.2111 40.6629 40.9914 40.9914 42.4951
|
|
42.9636
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6250 0.1250-0.1250 ( 1375 PWs) bands (ev):
|
|
|
|
-4.1672 1.0469 3.3197 3.7948 7.2497 8.7746 11.8573 12.1595
|
|
15.8605 15.8768 17.4157 18.9934 19.4952 20.5277 21.7126 22.8535
|
|
24.1324 25.3422 27.3941 29.7704 30.6293 31.8079 31.9554 32.9462
|
|
34.4077 34.7038 35.9161 38.6986 38.9679 40.7366 42.0849 42.2628
|
|
42.4686
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.2500-0.7500 0.7500 ( 1374 PWs) bands (ev):
|
|
|
|
-3.2399 -0.3899 2.4504 3.7991 7.4086 10.3206 11.5936 11.8202
|
|
15.9867 16.3744 17.9889 18.3927 18.7424 22.4799 23.4793 24.1664
|
|
25.0998 25.1905 25.5705 28.5617 29.2253 30.7882 31.0994 33.3384
|
|
34.6189 34.8721 35.0371 36.5954 37.5774 39.8165 40.8449 41.5976
|
|
42.3832
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.1250-0.6250 0.6250 ( 1371 PWs) bands (ev):
|
|
|
|
-3.0346 -0.6485 1.9907 4.1160 7.7324 11.2993 11.3927 12.8104
|
|
13.8267 13.8537 18.3496 20.5995 20.7334 21.6917 22.1289 24.0599
|
|
24.9945 25.5183 27.3993 27.8260 30.3632 30.8423 31.6195 32.0533
|
|
33.3361 34.1091 34.7838 35.6571 39.0247 39.6027 41.1447 41.2174
|
|
42.3605
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000-0.5000 0.5000 ( 1368 PWs) bands (ev):
|
|
|
|
-3.9146 0.5100 2.2311 4.6704 8.3421 10.7205 10.9736 11.9786
|
|
12.3313 15.4471 18.3579 18.9357 19.2099 22.3922 22.7684 22.9872
|
|
24.3428 26.6861 27.4914 29.4674 30.4477 30.8389 32.1953 32.7843
|
|
33.0418 34.9198 35.8577 36.7898 39.3249 39.7270 41.4854 42.6542
|
|
43.1838
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 1363 PWs) bands (ev):
|
|
|
|
-3.5650 0.2467 3.3996 3.3996 6.5054 7.4175 13.8885 13.8885
|
|
16.3304 16.3672 18.7701 18.7701 19.3016 21.0322 21.7168 22.6304
|
|
22.6304 24.2872 29.0228 29.0365 29.7164 29.7164 30.9153 32.5484
|
|
34.4614 34.4614 34.7356 40.5279 40.5802 40.5802 41.0516 41.7211
|
|
44.1564
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.1250-0.8750 0.8750 ( 1368 PWs) bands (ev):
|
|
|
|
-2.6679 -0.8331 2.5574 3.3245 6.7790 7.8549 14.1253 14.1660
|
|
16.5225 16.6287 18.1597 18.4950 20.5763 20.7471 21.6868 24.3964
|
|
24.4784 25.1135 26.4316 28.0115 28.2484 29.0991 29.5801 31.4071
|
|
34.7368 35.4863 37.2941 38.4097 38.6194 39.9714 41.0501 42.0454
|
|
42.9957
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000-0.7500 0.7500 ( 1360 PWs) bands (ev):
|
|
|
|
-2.2272 -1.2293 1.6823 3.5808 7.0878 10.0049 13.3561 13.8121
|
|
14.0406 14.3686 20.3428 20.6829 21.2227 21.4107 21.6238 22.6422
|
|
25.1793 25.5364 27.2998 27.3295 28.4340 28.5204 30.8616 31.6228
|
|
34.7199 34.8174 34.8432 36.5534 40.1862 40.3184 40.5533 40.6492
|
|
42.2427
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 1362 PWs) bands (ev):
|
|
|
|
-1.8173 -1.8173 3.1561 3.1561 6.5913 6.5913 15.9081 15.9081
|
|
16.7712 16.7712 18.4051 18.4051 18.6484 18.6484 24.5104 24.5104
|
|
25.4564 25.4564 26.0122 26.0122 27.0706 27.0706 30.8954 30.8954
|
|
34.8434 34.8434 39.6621 39.6621 39.8383 39.8383 41.2879 41.2879
|
|
43.4021
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 1371 PWs) bands (ev):
|
|
|
|
-4.6299 1.6948 3.2748 4.5647 8.3580 9.7790 10.0832 11.3924
|
|
13.6306 16.0227 16.8322 17.9099 19.6128 20.8647 21.5830 23.8918
|
|
24.9588 26.1630 27.2030 29.0964 30.5593 31.5582 33.3490 34.1648
|
|
34.9057 36.8539 37.2908 37.4776 39.4999 39.5034 41.0975 41.2037
|
|
42.1989
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.3750-0.6250 0.8750 ( 1379 PWs) bands (ev):
|
|
|
|
-3.7405 0.1490 2.6641 4.0658 8.7717 9.4445 10.8921 11.8134
|
|
14.8478 15.5380 17.7769 18.6466 19.9515 20.8581 22.9943 23.8234
|
|
24.6304 26.6660 27.3813 28.4355 29.6906 31.2999 31.6451 32.7212
|
|
34.2767 35.1972 36.6188 36.9375 37.7986 38.7485 40.3937 41.5945
|
|
41.8965
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.2500-0.5000 0.7500 ( 1382 PWs) bands (ev):
|
|
|
|
-3.0863 -0.7957 2.5343 3.8375 8.9506 9.0281 11.7891 12.9575
|
|
13.2523 16.3957 17.4715 18.1492 21.1466 21.2595 23.7885 24.0700
|
|
25.1246 26.4179 26.5989 27.5522 30.5643 31.2054 31.2301 31.6269
|
|
33.8054 35.2332 35.3511 36.7238 37.4558 38.0038 40.1040 40.7133
|
|
41.9775
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.2500-0.7500 1.0000 ( 1377 PWs) bands (ev):
|
|
|
|
-3.3659 0.0296 2.6285 3.2365 7.8456 8.5270 11.6246 13.8359
|
|
15.9779 16.0212 18.5950 19.0572 19.9483 20.4071 22.3880 22.7904
|
|
25.2696 25.4895 27.3523 27.5692 29.1605 29.5756 31.7296 33.2523
|
|
33.8178 34.6303 37.2012 38.0841 38.2524 38.6277 39.3719 42.9634
|
|
43.8514
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-0.1250-0.6250 0.8750 ( 1380 PWs) bands (ev):
|
|
|
|
-2.4902 -0.9350 1.9245 3.0339 8.2781 10.1547 11.1538 13.2876
|
|
14.2335 16.8681 17.9884 20.0677 21.0807 21.6402 23.2275 24.0684
|
|
24.3161 24.9664 26.7240 27.3222 28.3079 29.9158 30.5352 33.2578
|
|
33.7789 34.4897 36.1020 36.7867 37.5531 37.9290 40.0684 41.8467
|
|
43.7686
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000-0.5000 0.7500 ( 1375 PWs) bands (ev):
|
|
|
|
-2.8405 -0.5730 1.7562 3.4096 8.7573 10.4268 11.0816 12.8802
|
|
13.7142 15.0659 19.8260 20.0170 20.3624 21.9354 22.2255 23.9555
|
|
24.7904 25.4945 26.7940 27.7559 28.8510 30.2821 31.4326 32.9516
|
|
33.7427 34.7234 34.8618 36.6345 37.0460 38.2027 40.3975 43.0763
|
|
43.0904
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-1.0000 0.2500 0.0000 ( 1370 PWs) bands (ev):
|
|
|
|
-1.7385 -1.7385 2.5767 2.5767 7.8596 7.8596 13.6883 13.6883
|
|
16.3634 16.3634 18.6372 18.6372 21.2351 21.2351 23.1199 23.1199
|
|
24.7629 24.7629 27.2866 27.2866 28.5479 28.5479 29.7969 29.7969
|
|
35.7251 35.7251 37.4148 37.4148 38.1332 38.1332 41.9134 41.9134
|
|
43.5765
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k =-1.0000 0.5000 0.0000 ( 1384 PWs) bands (ev):
|
|
|
|
-1.6516 -1.6516 2.1338 2.1338 10.1407 10.1407 10.8850 10.8850
|
|
16.3662 16.3662 18.7862 18.7862 22.1853 22.1853 24.2990 24.2990
|
|
24.4562 24.4562 25.3724 25.3724 29.2471 29.2471 33.2375 33.2375
|
|
33.3746 33.3746 34.8478 34.8478 37.9807 37.9807 42.3323 42.3323
|
|
43.4735
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
the Fermi energy is 6.0884 ev
|
|
|
|
! total energy = -15.89150614 Ry
|
|
Harris-Foulkes estimate = -15.89150614 Ry
|
|
estimated scf accuracy < 5.8E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 4.60613974 Ry
|
|
hartree contribution = 1.09706696 Ry
|
|
xc contribution = -4.79577298 Ry
|
|
ewald contribution = -16.79894368 Ry
|
|
smearing contrib. (-TS) = 0.00000382 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -33.11
|
|
-0.00022507 0.00000000 0.00000000 -33.11 0.00 0.00
|
|
0.00000000 -0.00022507 0.00000000 0.00 -33.11 0.00
|
|
0.00000000 0.00000000 -0.00022507 0.00 0.00 -33.11
|
|
|
|
kinetic stress (kbar) 2232.51 0.00 0.00
|
|
0.00 2232.51 0.00
|
|
0.00 0.00 2232.51
|
|
|
|
local stress (kbar) -1414.31 -0.00 0.00
|
|
-0.00 -1414.31 0.00
|
|
0.00 0.00 -1414.31
|
|
|
|
nonloc. stress (kbar) 2793.04 0.00 0.00
|
|
0.00 2793.04 0.00
|
|
0.00 0.00 2793.04
|
|
|
|
hartree stress (kbar) 199.16 0.00 -0.00
|
|
0.00 199.16 -0.00
|
|
-0.00 -0.00 199.16
|
|
|
|
exc-cor stress (kbar) -793.84 0.00 0.00
|
|
0.00 -793.84 0.00
|
|
0.00 0.00 -793.84
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) -3049.67 0.00 0.00
|
|
0.00 -3049.67 0.00
|
|
0.00 0.00 -3049.67
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D3 stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file si.save
|
|
|
|
init_run : 0.27s CPU 0.30s WALL ( 1 calls)
|
|
electrons : 6.22s CPU 6.35s WALL ( 1 calls)
|
|
forces : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
stress : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.24s CPU 0.26s WALL ( 1 calls)
|
|
wfcinit:wfcr : 0.20s CPU 0.21s WALL ( 15 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.57s CPU 5.70s WALL ( 7 calls)
|
|
sum_band : 0.62s CPU 0.63s WALL ( 7 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
v_xc : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 255 calls)
|
|
cegterg : 5.33s CPU 5.46s WALL ( 105 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.56s CPU 3.56s WALL ( 525 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 405 calls)
|
|
cdiaghg : 0.98s CPU 0.97s WALL ( 495 calls)
|
|
cegterg:over : 0.19s CPU 0.21s WALL ( 405 calls)
|
|
cegterg:upda : 0.21s CPU 0.24s WALL ( 405 calls)
|
|
cegterg:last : 0.12s CPU 0.14s WALL ( 120 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.54s CPU 3.55s WALL ( 525 calls)
|
|
h_psi:calbec : 0.02s CPU 0.03s WALL ( 525 calls)
|
|
vloc_psi : 3.50s CPU 3.49s WALL ( 525 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 525 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.04s WALL ( 600 calls)
|
|
fft : 0.01s CPU 0.02s WALL ( 34 calls)
|
|
fftw : 3.52s CPU 3.54s WALL ( 12513 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 6.65s CPU 6.83s WALL
|
|
|
|
|
|
This run was terminated on: 7:49:48 17Jan2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|