mirror of https://gitlab.com/QEF/q-e.git
1088 lines
46 KiB
Plaintext
1088 lines
46 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 24Jan2018 at 11:41:46
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Warning: card &IONS ignored
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Warning: card ION_DYNAMICS='BFGS', ignored
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Warning: card UPSCALE=10 ignored
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Warning: card / ignored
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 60 60 21 4562 4562 973
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Max 61 61 22 4583 4583 994
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Sum 241 241 85 18269 18269 3919
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6800 a.u.
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unit-cell volume = 532.6224 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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convergence threshold = 1.0E-08
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 4.680000 celldm(2)= 0.000000 celldm(3)= 6.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 6.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.166667 )
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PseudoPot. # 1 for B read from file:
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/home/crivella/Downloads/Espresso/qe-6.2/pseudo/B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for N read from file:
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/home/crivella/Downloads/Espresso/qe-6.2/pseudo/N.pz-vbc.UPF
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MD5 check sum: f7a51f6f78412844d17f6e69b370b417
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 161 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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B 3.00 10.81100 B ( 1.00)
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N 5.00 14.06700 N ( 1.00)
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12 Sym. Ops. (no inversion) found
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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 [0,1,0]
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cryst. s( 2) = ( -1 0 0 )
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( 1 1 0 )
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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 = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cryst. axis [2,1,0]
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cryst. s( 6) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 7) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( 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 = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 8) = ( -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 = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_3h (-62m)
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there are 6 classes
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the character table:
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E 2C3 3C2 s_h 2S3 3s_v
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A'_1 1.00 1.00 1.00 1.00 1.00 1.00
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A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
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E' 2.00 -1.00 0.00 2.00 -1.00 0.00
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A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2 2 6 5
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180 deg rotation - cart. axis [0,1,0]
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s_h 7
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inv. 180 deg rotation - cart. axis [0,0,1]
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2S3 9 10
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inv. 60 deg rotation - cryst. axis [0,0,1]
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3s_v 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 B tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
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2 N tau( 2) = ( 0.5000000 0.2886751 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 B tau( 1) = ( 0.3333334 0.6666667 0.0000000 )
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2 N tau( 2) = ( 0.6666666 0.3333333 0.0000000 )
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number of k points= 42
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0416667 0.0721688 -0.0833333), wk = 0.0277778
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k( 2) = ( 0.0416667 0.1683938 -0.0833333), wk = 0.0555556
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k( 3) = ( 0.0416667 0.2646189 -0.0833333), wk = 0.0555556
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k( 4) = ( 0.0416667 0.3608439 -0.0833333), wk = 0.0555556
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k( 5) = ( 0.0416667 0.4570690 -0.0833333), wk = 0.0555556
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k( 6) = ( 0.0416667 0.5532940 -0.0833333), wk = 0.0555556
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k( 7) = ( 0.0416667 -0.5051815 -0.0833333), wk = 0.0555556
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k( 8) = ( 0.0416667 -0.4089564 -0.0833333), wk = 0.0555556
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k( 9) = ( 0.0416667 -0.3127314 -0.0833333), wk = 0.0555556
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k( 10) = ( 0.0416667 -0.2165064 -0.0833333), wk = 0.0555556
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k( 11) = ( 0.0416667 -0.1202813 -0.0833333), wk = 0.0555556
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k( 12) = ( 0.0416667 -0.0240563 -0.0833333), wk = 0.0277778
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k( 13) = ( 0.1250000 0.2165064 -0.0833333), wk = 0.0277778
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k( 14) = ( 0.1250000 0.3127314 -0.0833333), wk = 0.0555556
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k( 15) = ( 0.1250000 0.4089564 -0.0833333), wk = 0.0555556
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k( 16) = ( 0.1250000 0.5051815 -0.0833333), wk = 0.0555556
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k( 17) = ( 0.1250000 0.6014065 -0.0833333), wk = 0.0555556
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k( 18) = ( 0.1250000 -0.4570690 -0.0833333), wk = 0.0555556
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k( 19) = ( 0.1250000 -0.3608439 -0.0833333), wk = 0.0555556
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k( 20) = ( 0.1250000 -0.2646189 -0.0833333), wk = 0.0555556
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k( 21) = ( 0.1250000 -0.1683938 -0.0833333), wk = 0.0555556
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k( 22) = ( 0.1250000 -0.0721688 -0.0833333), wk = 0.0277778
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k( 23) = ( 0.2083333 0.3608439 -0.0833333), wk = 0.0277778
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k( 24) = ( 0.2083333 0.4570690 -0.0833333), wk = 0.0555556
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k( 25) = ( 0.2083333 0.5532940 -0.0833333), wk = 0.0555556
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k( 26) = ( 0.2083333 0.6495191 -0.0833333), wk = 0.0555556
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k( 27) = ( 0.2083333 -0.4089564 -0.0833333), wk = 0.0555556
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k( 28) = ( 0.2083333 -0.3127314 -0.0833333), wk = 0.0555556
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k( 29) = ( 0.2083333 -0.2165064 -0.0833333), wk = 0.0555556
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k( 30) = ( 0.2083333 -0.1202813 -0.0833333), wk = 0.0277778
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k( 31) = ( 0.2916667 0.5051815 -0.0833333), wk = 0.0277778
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k( 32) = ( 0.2916667 0.6014065 -0.0833333), wk = 0.0555556
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k( 33) = ( 0.2916667 0.6976316 -0.0833333), wk = 0.0555556
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k( 34) = ( 0.2916667 -0.3608439 -0.0833333), wk = 0.0555556
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k( 35) = ( 0.2916667 -0.2646189 -0.0833333), wk = 0.0555556
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k( 36) = ( 0.2916667 -0.1683938 -0.0833333), wk = 0.0277778
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k( 37) = ( 0.3750000 0.6495191 -0.0833333), wk = 0.0277778
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k( 38) = ( 0.3750000 0.7457441 -0.0833333), wk = 0.0555556
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k( 39) = ( 0.3750000 -0.3127314 -0.0833333), wk = 0.0555556
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k( 40) = ( 0.3750000 -0.2165064 -0.0833333), wk = 0.0277778
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k( 41) = ( 0.4583333 0.7938566 -0.0833333), wk = 0.0277778
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k( 42) = ( 0.4583333 -0.2646189 -0.0833333), wk = 0.0277778
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cryst. coord.
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k( 1) = ( 0.0416667 0.0416667 -0.5000000), wk = 0.0277778
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k( 2) = ( 0.0416667 0.1250000 -0.5000000), wk = 0.0555556
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k( 3) = ( 0.0416667 0.2083333 -0.5000000), wk = 0.0555556
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k( 4) = ( 0.0416667 0.2916667 -0.5000000), wk = 0.0555556
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k( 5) = ( 0.0416667 0.3750000 -0.5000000), wk = 0.0555556
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k( 6) = ( 0.0416667 0.4583333 -0.5000000), wk = 0.0555556
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k( 7) = ( 0.0416667 -0.4583333 -0.5000000), wk = 0.0555556
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k( 8) = ( 0.0416667 -0.3750000 -0.5000000), wk = 0.0555556
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k( 9) = ( 0.0416667 -0.2916667 -0.5000000), wk = 0.0555556
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k( 10) = ( 0.0416667 -0.2083333 -0.5000000), wk = 0.0555556
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k( 11) = ( 0.0416667 -0.1250000 -0.5000000), wk = 0.0555556
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k( 12) = ( 0.0416667 -0.0416667 -0.5000000), wk = 0.0277778
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k( 13) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0277778
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k( 14) = ( 0.1250000 0.2083333 -0.5000000), wk = 0.0555556
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k( 15) = ( 0.1250000 0.2916667 -0.5000000), wk = 0.0555556
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k( 16) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0555556
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k( 17) = ( 0.1250000 0.4583333 -0.5000000), wk = 0.0555556
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k( 18) = ( 0.1250000 -0.4583333 -0.5000000), wk = 0.0555556
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k( 19) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0555556
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k( 20) = ( 0.1250000 -0.2916667 -0.5000000), wk = 0.0555556
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k( 21) = ( 0.1250000 -0.2083333 -0.5000000), wk = 0.0555556
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k( 22) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0277778
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k( 23) = ( 0.2083333 0.2083333 -0.5000000), wk = 0.0277778
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k( 24) = ( 0.2083333 0.2916667 -0.5000000), wk = 0.0555556
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k( 25) = ( 0.2083333 0.3750000 -0.5000000), wk = 0.0555556
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k( 26) = ( 0.2083333 0.4583333 -0.5000000), wk = 0.0555556
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k( 27) = ( 0.2083333 -0.4583333 -0.5000000), wk = 0.0555556
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k( 28) = ( 0.2083333 -0.3750000 -0.5000000), wk = 0.0555556
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k( 29) = ( 0.2083333 -0.2916667 -0.5000000), wk = 0.0555556
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k( 30) = ( 0.2083333 -0.2083333 -0.5000000), wk = 0.0277778
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k( 31) = ( 0.2916667 0.2916667 -0.5000000), wk = 0.0277778
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k( 32) = ( 0.2916667 0.3750000 -0.5000000), wk = 0.0555556
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k( 33) = ( 0.2916667 0.4583333 -0.5000000), wk = 0.0555556
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k( 34) = ( 0.2916667 -0.4583333 -0.5000000), wk = 0.0555556
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k( 35) = ( 0.2916667 -0.3750000 -0.5000000), wk = 0.0555556
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k( 36) = ( 0.2916667 -0.2916667 -0.5000000), wk = 0.0277778
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k( 37) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0277778
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k( 38) = ( 0.3750000 0.4583333 -0.5000000), wk = 0.0555556
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k( 39) = ( 0.3750000 -0.4583333 -0.5000000), wk = 0.0555556
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k( 40) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0277778
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k( 41) = ( 0.4583333 0.4583333 -0.5000000), wk = 0.0277778
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k( 42) = ( 0.4583333 -0.4583333 -0.5000000), wk = 0.0277778
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Dense grid: 18269 G-vectors FFT dimensions: ( 20, 20, 120)
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Dynamical RAM for wfc: 0.17 MB
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Dynamical RAM for wfc (w. buffer): 7.45 MB
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Dynamical RAM for str. fact: 0.14 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.02 MB
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Dynamical RAM for qrad: 0.01 MB
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Dynamical RAM for rho,v,vnew: 0.48 MB
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Dynamical RAM for rhoin: 0.16 MB
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Dynamical RAM for rho*nmix: 1.12 MB
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Dynamical RAM for G-vectors: 0.30 MB
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Dynamical RAM for h,s,v(r/c): 0.29 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.69 MB
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Dynamical RAM for hpsi: 0.69 MB
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Dynamical RAM for wfcinit/wfcrot: 0.36 MB
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Estimated static dynamical RAM per process > 10.35 MB
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Estimated max dynamical RAM per process > 12.04 MB
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Estimated total dynamical RAM > 48.14 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.005823
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starting charge 7.99969, renormalised to 8.00000
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|
|
negative rho (up, down): 5.823E-03 0.000E+00
|
|
Starting wfc are 8 randomized atomic wfcs + 12 random wfc
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 1.655E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -25.47940377 Ry
|
|
Harris-Foulkes estimate = -25.65766526 Ry
|
|
estimated scf accuracy < 0.27335561 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.42E-03, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 7.957E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -25.52939372 Ry
|
|
Harris-Foulkes estimate = -25.57609787 Ry
|
|
estimated scf accuracy < 0.08349409 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-03, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 1.268E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
total energy = -25.54949167 Ry
|
|
Harris-Foulkes estimate = -25.55085702 Ry
|
|
estimated scf accuracy < 0.00341980 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.27E-05, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 1.326E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.3 secs
|
|
|
|
total energy = -25.55011369 Ry
|
|
Harris-Foulkes estimate = -25.55012303 Ry
|
|
estimated scf accuracy < 0.00004567 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.71E-07, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -25.55012127 Ry
|
|
Harris-Foulkes estimate = -25.55012157 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 19.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0417 0.0722-0.0833 ( 2294 PWs) bands (ev):
|
|
|
|
-21.7352 -9.0254 -5.3117 -5.0967 1.2418 2.1977 3.3301 3.8544
|
|
6.3543 7.0914 8.0224 8.5413 9.5062 10.5055 12.1467 13.5312
|
|
17.7886 19.5117 22.2406 24.0316
|
|
|
|
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
|
|
|
|
k = 0.0417 0.1684-0.0833 ( 2272 PWs) bands (ev):
|
|
|
|
-21.3976 -8.5557 -6.5642 -5.7043 1.8170 2.7450 3.8546 4.4228
|
|
6.7006 7.4667 8.1104 8.8995 9.8857 11.4859 12.3226 14.2206
|
|
18.0042 20.1066 21.5674 22.8991
|
|
|
|
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
|
|
|
|
k = 0.0417 0.2646-0.0833 ( 2274 PWs) bands (ev):
|
|
|
|
-20.8155 -8.3462 -7.7466 -6.4952 2.8028 3.6828 4.6978 5.4058
|
|
6.5165 7.4572 8.6192 8.9943 11.8506 12.9757 13.0115 15.2607
|
|
17.6563 20.0519 20.5232 21.3671
|
|
|
|
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
|
|
|
|
k = 0.0417 0.3608-0.0833 ( 2270 PWs) bands (ev):
|
|
|
|
-20.0425 -10.2049 -7.2087 -6.6403 3.9256 4.1564 5.4514 6.6220
|
|
6.6466 7.5625 9.6794 10.4204 13.5361 13.8664 15.0982 15.9683
|
|
16.2801 17.8663 17.9411 19.1946
|
|
|
|
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
|
|
|
|
k = 0.0417 0.4571-0.0833 ( 2290 PWs) bands (ev):
|
|
|
|
-19.2281 -11.8034 -7.7277 -5.4058 2.2755 5.6462 7.2136 7.2595
|
|
8.3341 8.9733 11.2529 12.0082 12.7671 13.4413 14.4973 15.2492
|
|
15.7064 16.7472 17.3408 17.4640
|
|
|
|
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
|
|
|
|
k = 0.0417 0.5533-0.0833 ( 2270 PWs) bands (ev):
|
|
|
|
-18.7072 -12.6439 -7.9496 -4.5352 1.1200 6.2906 8.7121 9.4288
|
|
9.9587 10.3578 10.9354 11.2493 11.8250 12.5346 13.3044 14.4862
|
|
14.7557 15.7943 16.7398 18.4957
|
|
|
|
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
|
|
|
|
k = 0.0417-0.5052-0.0833 ( 2294 PWs) bands (ev):
|
|
|
|
-18.9012 -12.3572 -7.8830 -4.8743 1.5490 6.1184 7.8150 8.2903
|
|
9.3648 10.0143 11.2002 11.7590 12.5630 13.3356 13.3394 13.9881
|
|
15.2426 16.6553 17.0795 18.1785
|
|
|
|
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
|
|
|
|
k = 0.0417-0.4090-0.0833 ( 2286 PWs) bands (ev):
|
|
|
|
-19.6269 -11.0674 -7.5005 -6.0239 3.1318 4.9231 6.2495 6.9869
|
|
7.4080 8.0913 10.4389 11.2655 13.4980 14.0039 15.6041 15.8316
|
|
16.3348 16.3681 17.1016 18.0091
|
|
|
|
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
|
|
|
|
k = 0.0417-0.3127-0.0833 ( 2270 PWs) bands (ev):
|
|
|
|
-20.4460 -9.2842 -7.2233 -6.8760 3.4392 4.1431 5.0271 6.0215
|
|
6.2659 7.4363 9.0432 9.6561 12.8278 13.4323 13.9831 15.7564
|
|
16.9915 19.1266 19.5330 20.2040
|
|
|
|
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
|
|
|
|
k = 0.0417-0.2165-0.0833 ( 2266 PWs) bands (ev):
|
|
|
|
-21.1342 -8.1891 -7.4193 -6.0926 2.2608 3.1743 4.2557 4.8660
|
|
6.7771 7.4982 8.4587 8.5821 10.8283 12.1888 12.5922 14.7176
|
|
18.0051 20.5071 20.5462 22.4662
|
|
|
|
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
|
|
|
|
k = 0.0417-0.1203-0.0833 ( 2282 PWs) bands (ev):
|
|
|
|
-21.5993 -8.8378 -5.8364 -5.3578 1.4756 2.4175 3.5417 4.0839
|
|
6.5124 7.2885 8.0108 9.1066 9.2603 10.9149 12.1817 13.8162
|
|
17.8904 19.7617 22.5735 22.8565
|
|
|
|
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
|
|
|
|
k = 0.0417-0.0241-0.0833 ( 2296 PWs) bands (ev):
|
|
|
|
-21.8032 -9.1175 -5.0349 -4.9485 1.1222 2.0877 3.2239 3.7384
|
|
6.2697 6.9802 8.0521 8.2405 9.6214 10.2928 12.1572 13.3842
|
|
17.7343 19.3798 22.0568 24.5200
|
|
|
|
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
|
|
|
|
k = 0.1250 0.2165-0.0833 ( 2280 PWs) bands (ev):
|
|
|
|
-20.9412 -7.9234 -7.8292 -6.5844 2.6014 3.4864 4.5359 5.2111
|
|
6.6783 8.1276 8.5461 8.5612 10.6139 12.8092 13.0373 15.1737
|
|
17.5608 19.8859 20.8036 22.5643
|
|
|
|
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
|
|
|
|
k = 0.1250 0.3127-0.0833 ( 2276 PWs) bands (ev):
|
|
|
|
-20.2655 -9.4077 -7.5067 -6.9648 3.7991 4.2504 5.1899 6.3848
|
|
6.4173 8.3821 9.2932 9.7756 11.8362 13.4843 14.8238 16.0640
|
|
16.4267 19.4264 19.6736 20.3138
|
|
|
|
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
|
|
|
|
k = 0.1250 0.4090-0.0833 ( 2280 PWs) bands (ev):
|
|
|
|
-19.4632 -11.0195 -8.1996 -5.7815 3.0485 5.3562 6.5608 7.6904
|
|
7.8038 8.6445 10.6133 11.4280 13.1067 13.3573 15.7047 15.8297
|
|
16.4781 16.6548 17.5778 17.6855
|
|
|
|
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
|
|
|
|
k = 0.1250 0.5052-0.0833 ( 2272 PWs) bands (ev):
|
|
|
|
-18.7586 -12.2177 -8.5953 -4.6514 1.5669 6.9606 8.4436 8.5568
|
|
9.5711 10.3314 11.4567 11.5066 12.8375 13.5240 13.5955 14.2772
|
|
14.8427 16.3920 17.2007 17.9952
|
|
|
|
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
|
|
|
|
k = 0.1250 0.6014-0.0833 ( 2270 PWs) bands (ev):
|
|
|
|
-18.5740 -12.4951 -8.6822 -4.3322 1.1603 7.3410 9.0792 9.5490
|
|
10.3003 10.4480 11.2183 11.5756 11.9539 12.8370 13.2019 14.7199
|
|
14.7817 15.9835 16.3350 17.8248
|
|
|
|
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
|
|
|
|
k = 0.1250-0.4571-0.0833 ( 2288 PWs) bands (ev):
|
|
|
|
-19.0771 -11.7080 -8.4433 -5.1797 2.2442 6.2089 7.5161 8.1399
|
|
8.5969 9.3396 11.2396 12.0788 13.0436 13.1316 14.6149 15.1940
|
|
15.7732 16.5387 17.2141 17.5406
|
|
|
|
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
|
|
|
|
k = 0.1250-0.3608-0.0833 ( 2268 PWs) bands (ev):
|
|
|
|
-19.8703 -10.2315 -7.8815 -6.3850 3.8276 4.5389 5.7405 6.9122
|
|
7.1396 8.4359 9.9207 10.5765 12.5840 13.5679 15.7002 15.7898
|
|
16.4991 18.0248 18.3772 19.1132
|
|
|
|
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
|
|
|
|
k = 0.1250-0.2646-0.0833 ( 2272 PWs) bands (ev):
|
|
|
|
-20.6262 -8.5875 -7.4781 -7.0655 3.1513 3.9642 4.9211 5.7661
|
|
6.3910 8.3192 8.8077 9.0710 11.1489 13.1636 13.9360 15.8238
|
|
16.7740 19.8922 20.8548 21.5083
|
|
|
|
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
|
|
|
|
k = 0.1250-0.1684-0.0833 ( 2282 PWs) bands (ev):
|
|
|
|
-21.2005 -8.2840 -7.1500 -6.1135 2.1553 3.0676 4.1571 4.7618
|
|
6.7832 7.7656 8.2773 8.6381 10.2265 12.1826 12.5182 14.6288
|
|
17.9739 20.4255 20.4771 22.9546
|
|
|
|
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
|
|
|
|
k = 0.1250-0.0722-0.0833 ( 2282 PWs) bands (ev):
|
|
|
|
-21.5322 -8.7464 -6.1124 -5.4536 1.5894 2.5268 3.6464 4.1965
|
|
6.5831 7.3211 8.0147 9.1370 9.4641 11.0706 12.2196 13.9500
|
|
17.9367 19.8797 22.5282 22.7057
|
|
|
|
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
|
|
|
|
k = 0.2083 0.3608-0.0833 ( 2290 PWs) bands (ev):
|
|
|
|
-19.5491 -10.5276 -8.6456 -5.9162 3.3979 5.2135 6.3458 7.4731
|
|
7.8645 9.7048 10.3610 10.6314 12.3973 12.9979 15.9219 16.3211
|
|
16.9279 18.1963 18.3080 18.7937
|
|
|
|
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
|
|
|
|
k = 0.2083 0.4571-0.0833 ( 2276 PWs) bands (ev):
|
|
|
|
-18.8070 -11.5903 -9.4215 -4.7655 2.0561 6.9864 8.0665 9.0532
|
|
9.5395 10.2197 10.9415 12.0074 13.1464 13.6223 15.0542 15.1550
|
|
16.2228 16.5799 17.3874 17.4684
|
|
|
|
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
|
|
|
|
k = 0.2083 0.5533-0.0833 ( 2258 PWs) bands (ev):
|
|
|
|
-18.3506 -12.2165 -9.7455 -3.9655 1.1528 8.7439 9.1758 9.8953
|
|
10.8238 11.0690 11.8146 12.2280 12.3630 13.4177 13.4869 15.0982
|
|
15.1902 15.9827 16.5336 16.5790
|
|
|
|
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
|
|
|
|
k = 0.2083 0.6495-0.0833 ( 2264 PWs) bands (ev):
|
|
|
|
-18.5166 -11.9919 -9.6390 -4.2671 1.4932 7.9411 8.8405 9.8506
|
|
9.8561 10.9276 11.2560 11.9520 13.4448 14.0271 14.0313 14.7942
|
|
15.0340 15.7918 17.0483 17.3356
|
|
|
|
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
|
|
|
|
k = 0.2083-0.4090-0.0833 ( 2284 PWs) bands (ev):
|
|
|
|
-19.1664 -11.0837 -9.0914 -5.3340 2.7249 6.0619 7.1744 8.2420
|
|
8.7198 10.0061 10.7740 11.3368 12.7943 13.0089 15.9327 16.3316
|
|
16.9555 17.1230 17.5303 17.8061
|
|
|
|
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
|
|
|
|
k = 0.2083-0.3127-0.0833 ( 2286 PWs) bands (ev):
|
|
|
|
-19.9227 -9.9648 -8.0984 -6.4675 3.9766 4.4563 5.6485 6.8204
|
|
7.0904 9.0799 9.8118 10.1770 11.9941 13.4018 15.6097 15.6781
|
|
16.9372 18.9907 19.0673 19.8701
|
|
|
|
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
|
|
|
|
k = 0.2083-0.2165-0.0833 ( 2280 PWs) bands (ev):
|
|
|
|
-20.5665 -8.8734 -7.3977 -6.9500 3.2457 4.0354 4.9611 5.8531
|
|
6.3193 7.8131 8.8802 9.3654 11.8252 13.2565 13.9522 15.7814
|
|
16.9014 19.9021 19.9788 20.8138
|
|
|
|
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
|
|
|
|
k = 0.2083-0.1203-0.0833 ( 2276 PWs) bands (ev):
|
|
|
|
-21.0068 -8.0178 -7.8486 -6.2030 2.4747 3.3814 4.4405 5.0781
|
|
6.6937 7.3549 8.5341 8.6907 11.5974 12.2988 12.7444 14.9145
|
|
17.9742 20.4162 20.6289 21.7719
|
|
|
|
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
|
|
|
|
k = 0.2917 0.5052-0.0833 ( 2246 PWs) bands (ev):
|
|
|
|
-18.2740 -11.8653 -10.3811 -3.8456 1.2419 8.7095 8.9007 10.6077
|
|
10.8855 11.7171 11.8604 12.5620 14.1938 14.2338 14.5624 14.8655
|
|
14.9614 15.4266 15.5267 16.0972
|
|
|
|
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
|
|
|
|
k = 0.2917 0.6014-0.0833 ( 2248 PWs) bands (ev):
|
|
|
|
-18.1464 -11.9192 -10.6192 -3.5920 1.0253 8.6091 9.7475 10.8484
|
|
11.7335 11.9741 12.7451 13.0877 13.2150 14.1170 14.1440 14.5030
|
|
14.6143 15.4540 15.5168 15.8936
|
|
|
|
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
|
|
|
|
k = 0.2917 0.6976-0.0833 ( 2270 PWs) bands (ev):
|
|
|
|
-18.5087 -11.7700 -9.9686 -4.2651 1.6083 7.9245 8.6500 9.7085
|
|
10.4530 10.9251 11.1259 12.2331 13.8002 14.2210 14.7965 14.8270
|
|
15.7202 15.7742 16.3293 16.7815
|
|
|
|
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
|
|
|
|
k = 0.2917-0.3608-0.0833 ( 2268 PWs) bands (ev):
|
|
|
|
-19.1342 -11.3327 -8.8050 -5.2778 2.5494 6.1245 7.2895 8.3633
|
|
8.6232 9.4087 10.9463 11.8374 12.9466 13.1589 15.3888 15.5712
|
|
16.4090 17.0831 17.2885 17.4146
|
|
|
|
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
|
|
|
|
k = 0.2917-0.2646-0.0833 ( 2274 PWs) bands (ev):
|
|
|
|
-19.7706 -10.6349 -7.6447 -6.2386 3.5274 4.6967 5.9376 7.1054
|
|
7.1293 8.0157 10.1325 10.9112 13.3029 13.8188 15.7925 15.8670
|
|
16.1046 17.0722 17.7524 18.3822
|
|
|
|
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
|
|
|
|
k = 0.2917-0.1684-0.0833 ( 2276 PWs) bands (ev):
|
|
|
|
-20.2702 -9.7510 -6.9760 -6.9504 3.7392 4.1495 5.1483 6.2683
|
|
6.3554 7.3473 9.3097 9.9994 13.5871 13.6613 14.2308 15.8173
|
|
16.7858 18.4206 18.7211 19.8253
|
|
|
|
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
|
|
|
|
k = 0.3750 0.6495-0.0833 ( 2252 PWs) bands (ev):
|
|
|
|
-18.2167 -12.0714 -10.2628 -3.7291 1.0604 8.8428 9.4994 10.3208
|
|
11.5661 11.6773 12.0109 12.7868 13.0113 13.4353 13.5191 15.0198
|
|
15.5993 15.6099 16.0313 16.2862
|
|
|
|
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
|
|
|
|
k = 0.3750 0.7457-0.0833 ( 2264 PWs) bands (ev):
|
|
|
|
-18.5371 -12.2671 -9.1661 -4.2880 1.3182 7.8267 9.1625 9.2160
|
|
10.1305 10.9134 11.4149 11.4463 12.5619 13.5794 13.6490 14.5400
|
|
14.7032 16.1627 16.8868 17.4541
|
|
|
|
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
|
|
|
|
k = 0.3750-0.3127-0.0833 ( 2286 PWs) bands (ev):
|
|
|
|
-18.9955 -12.0626 -8.0958 -5.0376 1.8885 6.2219 7.7648 7.8510
|
|
8.9338 9.6081 11.5764 11.8139 12.9984 13.0379 13.8917 14.6932
|
|
15.3289 16.6254 17.2483 17.8913
|
|
|
|
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
|
|
|
|
k = 0.3750-0.2165-0.0833 ( 2274 PWs) bands (ev):
|
|
|
|
-19.4413 -11.4594 -7.5122 -5.7276 2.7050 5.2278 6.6767 6.9903
|
|
7.8207 8.4561 10.8277 11.6725 13.1375 13.8919 15.0961 15.7587
|
|
15.9197 16.7457 16.9225 17.7301
|
|
|
|
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
|
|
|
|
k = 0.4583 0.7939-0.0833 ( 2278 PWs) bands (ev):
|
|
|
|
-18.6312 -12.6283 -8.2613 -4.4190 1.0798 6.7365 9.1605 9.7398
|
|
9.8347 10.4133 11.0091 11.5768 11.8671 12.1268 13.2917 14.7269
|
|
14.8787 15.5812 16.3369 18.2647
|
|
|
|
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
|
|
|
|
k = 0.4583-0.2646-0.0833 ( 2292 PWs) bands (ev):
|
|
|
|
-18.8022 -12.5586 -7.8225 -4.7047 1.2791 6.0896 8.1817 8.8260
|
|
9.8723 10.3716 10.7385 11.3972 12.2897 13.1080 13.1320 13.9592
|
|
15.0527 16.2634 16.9771 18.3836
|
|
|
|
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
|
|
|
|
highest occupied, lowest unoccupied level (ev): -3.5920 1.0253
|
|
|
|
! total energy = -25.55012148 Ry
|
|
Harris-Foulkes estimate = -25.55012148 Ry
|
|
estimated scf accuracy < 5.3E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -157.06509599 Ry
|
|
hartree contribution = 80.06649025 Ry
|
|
xc contribution = -7.27153194 Ry
|
|
ewald contribution = 58.72001620 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 2 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 2 force = -0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000104 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000104 -0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000059 0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000178 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 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 2 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 2 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= -138.52
|
|
-0.00088752 0.00000000 0.00000000 -130.56 0.00 0.00
|
|
0.00000000 -0.00088752 0.00000000 0.00 -130.56 0.00
|
|
0.00000000 0.00000000 -0.00104977 0.00 0.00 -154.43
|
|
|
|
kinetic stress (kbar) 3295.75 -0.00 -0.00
|
|
-0.00 3295.75 -0.00
|
|
-0.00 -0.00 3563.60
|
|
|
|
local stress (kbar) -47143.95 0.00 -0.00
|
|
0.00 -47143.95 -0.00
|
|
-0.00 -0.00 44497.24
|
|
|
|
nonloc. stress (kbar) 937.51 0.00 -0.00
|
|
0.00 937.51 0.00
|
|
-0.00 0.00 870.95
|
|
|
|
hartree stress (kbar) 21589.03 -0.00 0.00
|
|
-0.00 21589.03 0.00
|
|
0.00 0.00 -21064.49
|
|
|
|
exc-cor stress (kbar) -619.14 0.00 0.00
|
|
0.00 -619.14 0.00
|
|
0.00 0.00 -619.14
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) 21810.24 -0.00 -0.00
|
|
-0.00 21810.24 -0.00
|
|
-0.00 -0.00 -27402.58
|
|
|
|
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
|
|
|
|
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 bn.save
|
|
|
|
init_run : 0.77s CPU 1.11s WALL ( 1 calls)
|
|
electrons : 15.29s CPU 18.00s WALL ( 1 calls)
|
|
forces : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
stress : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.69s CPU 0.85s WALL ( 1 calls)
|
|
wfcinit:atom : 0.02s CPU 0.01s WALL ( 42 calls)
|
|
wfcinit:wfcr : 0.63s CPU 0.80s WALL ( 42 calls)
|
|
potinit : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 13.74s CPU 16.21s WALL ( 6 calls)
|
|
sum_band : 1.51s CPU 1.66s WALL ( 6 calls)
|
|
v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
v_xc : 0.01s CPU 0.02s WALL ( 7 calls)
|
|
mix_rho : 0.02s CPU 0.01s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.05s WALL ( 630 calls)
|
|
cegterg : 13.62s CPU 16.04s WALL ( 252 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.29s CPU 9.69s WALL ( 1165 calls)
|
|
g_psi : 0.05s CPU 0.06s WALL ( 871 calls)
|
|
cdiaghg : 1.62s CPU 2.02s WALL ( 1123 calls)
|
|
cegterg:over : 1.64s CPU 1.99s WALL ( 871 calls)
|
|
cegterg:upda : 1.14s CPU 1.09s WALL ( 871 calls)
|
|
cegterg:last : 0.56s CPU 0.63s WALL ( 294 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 8.20s CPU 9.57s WALL ( 1165 calls)
|
|
h_psi:calbec : 0.23s CPU 0.23s WALL ( 1165 calls)
|
|
vloc_psi : 7.83s CPU 9.20s WALL ( 1165 calls)
|
|
add_vuspsi : 0.14s CPU 0.13s WALL ( 1165 calls)
|
|
|
|
General routines
|
|
calbec : 0.26s CPU 0.26s WALL ( 1375 calls)
|
|
fft : 0.03s CPU 0.07s WALL ( 32 calls)
|
|
fftw : 8.15s CPU 9.56s WALL ( 33836 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.12s CPU 1.15s WALL ( 33868 calls)
|
|
fft_scatt_yz : 2.31s CPU 3.30s WALL ( 33868 calls)
|
|
|
|
PWSCF : 16.25s CPU 19.87s WALL
|
|
|
|
|
|
This run was terminated on: 11:42: 6 24Jan2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|