mirror of https://gitlab.com/QEF/q-e.git
1140 lines
45 KiB
Plaintext
1140 lines
45 KiB
Plaintext
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Program PWSCF v.6.3 starts on 29Aug2018 at 11:16:58
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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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 151 151 55 1139 1139 283
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (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= 4
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kinetic-energy cutoff = 10.0000 Ry
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charge density cutoff = 40.0000 Ry
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convergence threshold = 1.0E-14
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 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_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 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 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s( 6) = ( 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 ) ( 0.2500000 )
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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 =( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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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 =( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s( 8) = ( 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 ) ( 0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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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) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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cart. s(10) = ( 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 ) ( 0.2500000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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cart. s(12) = ( 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 ) ( 0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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cart. s(13) = ( -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 ) ( 0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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cart. s(14) = ( -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 ) ( 0.2500000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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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) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 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) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 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 = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 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 = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 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 = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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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 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 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 = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 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 = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 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 = 25 inversion
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cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s(25) = ( -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 ) ( 0.2500000 )
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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 =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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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 ) ( 0.2500000 )
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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) = ( 0 1 -1 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s(28) = ( -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 ) ( 0.2500000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 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 = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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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 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 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 = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 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 = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 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 = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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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 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 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 = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(36) = ( 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 = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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cart. s(37) = ( 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 = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
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|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 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 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 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 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
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 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 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) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
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 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
|
|
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
|
|
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
|
|
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
|
|
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
|
|
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
|
|
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
|
|
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
|
|
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
|
|
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
|
|
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
|
|
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
|
|
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741
|
|
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370
|
|
k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556
|
|
k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222
|
|
k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222
|
|
k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222
|
|
k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111
|
|
k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
|
|
k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222
|
|
k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111
|
|
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778
|
|
k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222
|
|
k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222
|
|
k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111
|
|
|
|
Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16)
|
|
|
|
Dynamical RAM for wfc: 0.01 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.15 MB
|
|
|
|
Dynamical RAM for str. fact: 0.02 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.08 MB
|
|
|
|
Dynamical RAM for qrad: 0.83 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.15 MB
|
|
|
|
Dynamical RAM for rhoin: 0.05 MB
|
|
|
|
Dynamical RAM for rho*nmix: 0.28 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.07 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.01 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.04 MB
|
|
|
|
Dynamical RAM for hpsi: 0.04 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.04 MB
|
|
|
|
Estimated static dynamical RAM per process > 1.81 MB
|
|
|
|
Estimated max dynamical RAM per process > 1.90 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99877, renormalised to 8.00000
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.84E-04, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -16.84541931 Ry
|
|
Harris-Foulkes estimate = -16.85510490 Ry
|
|
estimated scf accuracy < 0.05437107 Ry
|
|
|
|
iteration # 2 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.80E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -16.84661411 Ry
|
|
Harris-Foulkes estimate = -16.84682418 Ry
|
|
estimated scf accuracy < 0.00295216 Ry
|
|
|
|
iteration # 3 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-05, avg # of iterations = 1.4
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -16.84682552 Ry
|
|
Harris-Foulkes estimate = -16.84682661 Ry
|
|
estimated scf accuracy < 0.00002196 Ry
|
|
|
|
iteration # 4 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.75E-07, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -16.84685717 Ry
|
|
Harris-Foulkes estimate = -16.84685818 Ry
|
|
estimated scf accuracy < 0.00000226 Ry
|
|
|
|
iteration # 5 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.82E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -16.84685746 Ry
|
|
Harris-Foulkes estimate = -16.84685764 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
iteration # 6 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.14E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
iteration # 7 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.03E-11, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 2.6E-11 Ry
|
|
|
|
iteration # 8 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-13, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
iteration # 9 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-13, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 9.8E-13 Ry
|
|
|
|
iteration # 10 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 2.2E-13 Ry
|
|
|
|
iteration # 11 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 1.6E-14 Ry
|
|
|
|
iteration # 12 ecut= 10.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
-5.5374 6.2555 6.2555 6.2555
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev):
|
|
|
|
-5.2191 3.9275 5.7877 5.7877
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev):
|
|
|
|
-4.1624 0.9880 5.2272 5.2272
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
-3.2109 -0.6179 5.0214 5.0214
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev):
|
|
|
|
-5.0859 4.3356 5.0403 5.0403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev):
|
|
|
|
-4.2380 1.9278 4.2767 4.4768
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev):
|
|
|
|
-3.0552 -0.2587 3.5041 4.4406
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev):
|
|
|
|
-3.4358 0.3442 3.2243 4.9228
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev):
|
|
|
|
-4.5954 2.6523 3.8290 5.6690
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev):
|
|
|
|
-3.6069 1.4017 3.7993 3.7993
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev):
|
|
|
|
-2.4544 -0.1222 2.5976 3.6587
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev):
|
|
|
|
-2.2382 -0.3741 1.8156 4.1033
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
|
|
|
-1.4161 -1.4161 3.3559 3.3559
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev):
|
|
|
|
-3.2517 0.7693 2.6674 3.9342
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev):
|
|
|
|
-2.2527 -0.4348 2.2406 3.4622
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev):
|
|
|
|
-1.2506 -1.2506 2.5798 2.5798
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): 6.2555
|
|
|
|
! total energy = -16.84685750 Ry
|
|
Harris-Foulkes estimate = -16.84685750 Ry
|
|
estimated scf accuracy < 1.6E-15 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 5.05418700 Ry
|
|
hartree contribution = 1.07224823 Ry
|
|
xc contribution = -6.17563755 Ry
|
|
ewald contribution = -16.79765518 Ry
|
|
|
|
convergence has been achieved in 12 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= -67.23
|
|
-0.00045702 -0.00000000 -0.00000000 -67.23 -0.00 -0.00
|
|
-0.00000000 -0.00045702 0.00000000 -0.00 -67.23 0.00
|
|
-0.00000000 0.00000000 -0.00045702 -0.00 0.00 -67.23
|
|
|
|
kinetic stress (kbar) 2201.90 0.00 -0.00
|
|
0.00 2201.90 -0.00
|
|
-0.00 -0.00 2201.90
|
|
|
|
local stress (kbar) -110.54 -0.00 0.00
|
|
-0.00 -110.54 -0.00
|
|
0.00 -0.00 -110.54
|
|
|
|
nonloc. stress (kbar) 1645.35 0.00 -0.00
|
|
0.00 1645.35 -0.00
|
|
-0.00 -0.00 1645.35
|
|
|
|
hartree stress (kbar) 194.61 0.00 0.00
|
|
0.00 194.61 -0.00
|
|
0.00 -0.00 194.61
|
|
|
|
exc-cor stress (kbar) -169.47 0.00 0.00
|
|
0.00 -169.47 -0.00
|
|
0.00 -0.00 -169.47
|
|
|
|
corecor stress (kbar) -780.35 0.00 -0.00
|
|
0.00 -780.35 0.00
|
|
-0.00 0.00 -780.35
|
|
|
|
ewald stress (kbar) -3048.73 -0.00 -0.00
|
|
-0.00 -3048.73 -0.00
|
|
-0.00 -0.00 -3048.73
|
|
|
|
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 : 0.05s CPU 0.04s WALL ( 1 calls)
|
|
electrons : 0.47s CPU 0.29s WALL ( 1 calls)
|
|
forces : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
stress : 0.08s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.01s WALL ( 16 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.36s CPU 0.23s WALL ( 13 calls)
|
|
sum_band : 0.07s CPU 0.04s WALL ( 13 calls)
|
|
v_of_rho : 0.04s CPU 0.02s WALL ( 13 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
v_xc : 0.05s CPU 0.03s WALL ( 15 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.02s WALL ( 464 calls)
|
|
cegterg : 0.30s CPU 0.19s WALL ( 208 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.20s CPU 0.12s WALL ( 618 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 394 calls)
|
|
cdiaghg : 0.09s CPU 0.06s WALL ( 586 calls)
|
|
cegterg:over : 0.01s CPU 0.00s WALL ( 394 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 394 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 214 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.20s CPU 0.12s WALL ( 618 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 618 calls)
|
|
vloc_psi : 0.17s CPU 0.10s WALL ( 618 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 618 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.01s WALL ( 698 calls)
|
|
fft : 0.01s CPU 0.00s WALL ( 155 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
fftw : 0.17s CPU 0.10s WALL ( 5508 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.78s CPU 0.48s WALL
|
|
|
|
|
|
This run was terminated on: 11:16:59 29Aug2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|