Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 24 6 4303 1067 152 Max 62 25 7 4314 1087 161 Sum 4453 1765 489 310269 77425 11275 bravais-lattice index = 14 lattice parameter (alat) = 9.0442 a.u. unit-cell volume = 2104.9484 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.044229 celldm(2)= 1.613456 celldm(3)= 1.763477 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.613456 0.000000 ) a(3) = ( 0.000000 0.000000 1.763477 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619788 -0.000000 ) b(3) = ( 0.000000 0.000000 0.567062 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8067280 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8817384 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8067280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8817384 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8067280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8817384 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8067280 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8817384 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1890205), wk = 0.0444444 k( 3) = ( 0.0000000 0.2065959 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2065959 0.1890205), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1890205), wk = 0.0888889 k( 7) = ( 0.2000000 0.2065959 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2065959 0.1890205), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1890205), wk = 0.0888889 k( 11) = ( 0.4000000 0.2065959 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2065959 0.1890205), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 310269 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 77425 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 286, 164) NL pseudopotentials 0.89 Mb ( 143, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4312) G-vector shells 0.02 Mb ( 2135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 286, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 135.95744, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.2 total cpu time spent up to now is 29.2 secs total energy = -1182.03216452 Ry Harris-Foulkes estimate = -1182.64611870 Ry estimated scf accuracy < 0.83578910 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 4.2 total cpu time spent up to now is 39.9 secs total energy = -1182.20767640 Ry Harris-Foulkes estimate = -1182.85446110 Ry estimated scf accuracy < 1.33893744 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.1 total cpu time spent up to now is 47.7 secs total energy = -1182.44134778 Ry Harris-Foulkes estimate = -1182.44458059 Ry estimated scf accuracy < 0.00813008 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 6.8 total cpu time spent up to now is 65.4 secs total energy = -1182.45581391 Ry Harris-Foulkes estimate = -1182.45774651 Ry estimated scf accuracy < 0.00497467 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -1182.45609867 Ry Harris-Foulkes estimate = -1182.45643436 Ry estimated scf accuracy < 0.00087983 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 81.6 secs total energy = -1182.45622754 Ry Harris-Foulkes estimate = -1182.45627741 Ry estimated scf accuracy < 0.00010587 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 4.0 total cpu time spent up to now is 91.9 secs total energy = -1182.45626522 Ry Harris-Foulkes estimate = -1182.45627044 Ry estimated scf accuracy < 0.00001172 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 99.8 secs total energy = -1182.45626757 Ry Harris-Foulkes estimate = -1182.45626763 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 112.2 secs total energy = -1182.45626778 Ry Harris-Foulkes estimate = -1182.45626780 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 2.2 total cpu time spent up to now is 120.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9661 PWs) bands (ev): -24.7332 -24.7332 -24.7211 -24.7211 -24.7186 -24.7186 -24.7071 -24.7071 -7.6266 -7.6266 -7.5869 -7.5869 -7.5795 -7.5795 -7.5203 -7.5203 -6.5466 -6.5466 -6.5232 -6.5232 -6.5071 -6.5071 -6.4638 -6.4638 -6.4025 -6.4025 -6.3794 -6.3794 -6.3645 -6.3645 -6.3501 -6.3501 -4.1160 -4.1160 -4.1097 -4.1097 -4.1034 -4.1034 -4.0982 -4.0982 -4.0948 -4.0948 -4.0911 -4.0911 -4.0848 -4.0848 -4.0733 -4.0733 -3.2998 -3.2998 -3.2837 -3.2837 -3.2812 -3.2812 -3.2758 -3.2758 -3.2515 -3.2515 -3.2507 -3.2507 -3.2376 -3.2376 -3.2311 -3.2311 -3.2304 -3.2304 -3.2240 -3.2240 -3.2051 -3.2051 -3.2019 -3.2019 2.5687 2.5687 3.8478 3.8478 4.3828 4.3828 4.6407 4.6407 5.1747 5.1747 5.2658 5.2658 5.2828 5.2828 5.3753 5.3753 5.4156 5.4156 5.5432 5.5432 5.7033 5.7033 5.8695 5.8695 6.1217 6.1217 6.4112 6.4112 6.5508 6.5508 6.5564 6.5564 6.6823 6.6823 6.7844 6.7844 6.8407 6.8407 6.8869 6.8869 6.9026 6.9026 6.9425 6.9425 6.9918 6.9918 7.1772 7.1772 7.6271 7.6271 7.9756 7.9756 8.4130 8.4130 9.5923 9.5923 9.7347 9.7347 10.4736 10.4736 10.7940 10.7940 10.9114 10.9114 11.7030 11.7030 11.8033 11.8033 11.9009 11.9009 12.6911 12.6911 12.7102 12.7102 13.1379 13.1379 13.3275 13.3275 13.5142 13.5142 13.6053 13.6053 13.7521 13.7521 13.8218 13.8218 13.8930 13.8930 13.9664 13.9664 14.2905 14.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1890 ( 9693 PWs) bands (ev): -24.7313 -24.7313 -24.7264 -24.7264 -24.7134 -24.7134 -24.7088 -24.7088 -7.6214 -7.6214 -7.6067 -7.6067 -7.5547 -7.5547 -7.5302 -7.5302 -6.5427 -6.5427 -6.5327 -6.5327 -6.4933 -6.4933 -6.4731 -6.4731 -6.3974 -6.3974 -6.3863 -6.3863 -6.3596 -6.3596 -6.3530 -6.3530 -4.1156 -4.1156 -4.1122 -4.1122 -4.1036 -4.1036 -4.0997 -4.0997 -4.0900 -4.0900 -4.0889 -4.0889 -4.0837 -4.0837 -4.0777 -4.0777 -3.2972 -3.2972 -3.2898 -3.2898 -3.2779 -3.2779 -3.2757 -3.2757 -3.2519 -3.2519 -3.2514 -3.2514 -3.2370 -3.2370 -3.2334 -3.2334 -3.2267 -3.2267 -3.2228 -3.2228 -3.2057 -3.2057 -3.2036 -3.2036 2.8164 2.8164 3.4255 3.4255 4.4600 4.4600 4.5967 4.5967 5.2424 5.2424 5.2704 5.2704 5.2912 5.2912 5.3577 5.3577 5.3709 5.3709 5.3993 5.3993 5.8091 5.8091 5.9017 5.9017 6.2672 6.2672 6.4641 6.4641 6.5295 6.5295 6.5642 6.5642 6.6888 6.6888 6.7596 6.7596 6.7735 6.7735 6.8177 6.8177 6.8371 6.8371 6.8994 6.8994 7.0618 7.0618 7.1581 7.1581 7.5178 7.5178 8.3494 8.3494 8.8989 8.8989 9.1927 9.1927 10.1495 10.1495 10.6348 10.6348 10.8431 10.8431 10.9423 10.9423 11.0712 11.0712 11.2524 11.2524 12.0366 12.0366 12.1761 12.1761 12.3935 12.3935 12.6485 12.6485 13.1795 13.1795 13.3282 13.3282 13.6071 13.6071 13.6898 13.6898 13.7337 13.7337 14.0129 14.0129 14.1242 14.1242 14.5703 14.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066-0.0000 ( 9688 PWs) bands (ev): -24.7301 -24.7301 -24.7241 -24.7241 -24.7157 -24.7157 -24.7100 -24.7100 -7.6158 -7.6158 -7.5962 -7.5962 -7.5634 -7.5634 -7.5341 -7.5341 -6.5325 -6.5325 -6.5260 -6.5260 -6.4719 -6.4719 -6.4573 -6.4573 -6.4109 -6.4109 -6.4002 -6.4002 -6.3786 -6.3786 -6.3673 -6.3673 -4.1163 -4.1163 -4.1137 -4.1137 -4.0986 -4.0986 -4.0967 -4.0967 -4.0942 -4.0942 -4.0921 -4.0921 -4.0832 -4.0832 -4.0768 -4.0768 -3.2959 -3.2959 -3.2886 -3.2886 -3.2792 -3.2792 -3.2770 -3.2770 -3.2533 -3.2533 -3.2526 -3.2526 -3.2378 -3.2378 -3.2331 -3.2331 -3.2251 -3.2251 -3.2217 -3.2217 -3.2051 -3.2051 -3.2029 -3.2029 2.8470 2.8470 3.4825 3.4825 4.4928 4.4928 4.6305 4.6305 5.2024 5.2024 5.2461 5.2461 5.2811 5.2811 5.3442 5.3442 5.3697 5.3697 5.4412 5.4412 5.7797 5.7797 5.9476 5.9476 6.0513 6.0513 6.4140 6.4140 6.4627 6.4627 6.5004 6.5004 6.6743 6.6743 6.7453 6.7453 6.8101 6.8101 6.8733 6.8733 6.9069 6.9069 6.9308 6.9308 6.9978 6.9978 7.1683 7.1683 7.3572 7.3572 7.5009 7.5009 9.3887 9.3887 10.2837 10.2837 10.3624 10.3624 10.4770 10.4770 10.8815 10.8815 11.4923 11.4923 11.7833 11.7833 11.9612 11.9612 12.0386 12.0386 12.2313 12.2313 12.3159 12.3159 12.4548 12.4548 12.7431 12.7431 12.8136 12.8136 13.0552 13.0552 13.2708 13.2708 13.5811 13.5811 13.8744 13.8744 14.2671 14.2671 14.3823 14.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066 0.1890 ( 9695 PWs) bands (ev): -24.7290 -24.7290 -24.7261 -24.7261 -24.7138 -24.7138 -24.7111 -24.7111 -7.6118 -7.6118 -7.6026 -7.6026 -7.5545 -7.5545 -7.5403 -7.5403 -6.5300 -6.5300 -6.5265 -6.5265 -6.4690 -6.4690 -6.4609 -6.4609 -6.4121 -6.4121 -6.4073 -6.4073 -6.3723 -6.3723 -6.3675 -6.3675 -4.1152 -4.1152 -4.1138 -4.1138 -4.1007 -4.1007 -4.0990 -4.0990 -4.0928 -4.0928 -4.0902 -4.0902 -4.0820 -4.0820 -4.0783 -4.0783 -3.2941 -3.2941 -3.2902 -3.2902 -3.2788 -3.2788 -3.2774 -3.2774 -3.2531 -3.2531 -3.2528 -3.2528 -3.2368 -3.2368 -3.2345 -3.2345 -3.2240 -3.2240 -3.2223 -3.2223 -3.2048 -3.2048 -3.2035 -3.2035 3.0467 3.0467 3.4083 3.4083 4.3632 4.3632 4.5060 4.5060 5.2278 5.2278 5.2507 5.2507 5.2814 5.2814 5.3285 5.3285 5.3794 5.3794 5.4394 5.4394 5.5471 5.5471 5.6642 5.6642 6.3486 6.3486 6.4458 6.4458 6.4902 6.4902 6.5091 6.5091 6.6983 6.6983 6.7239 6.7239 6.7804 6.7804 6.8042 6.8042 6.8679 6.8679 6.9207 6.9207 6.9877 6.9877 7.0666 7.0666 7.8842 7.8842 8.4779 8.4779 9.1057 9.1057 9.8065 9.8065 10.2050 10.2050 10.4961 10.4961 10.5505 10.5505 10.6994 10.6994 11.5913 11.5913 11.8903 11.8903 12.0607 12.0607 12.2667 12.2667 12.3199 12.3199 12.3882 12.3882 12.9450 12.9450 13.0787 13.0787 13.4448 13.4448 13.5469 13.5469 13.6858 13.6858 14.2219 14.2219 14.3971 14.3971 14.5190 14.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 9695 PWs) bands (ev): -24.7313 -24.7313 -24.7196 -24.7196 -24.7194 -24.7194 -24.7081 -24.7081 -7.6243 -7.6243 -7.5864 -7.5864 -7.5842 -7.5842 -7.5312 -7.5312 -6.5435 -6.5435 -6.5377 -6.5377 -6.4885 -6.4885 -6.4727 -6.4727 -6.4118 -6.4118 -6.4064 -6.4064 -6.3610 -6.3610 -6.3517 -6.3517 -4.1147 -4.1147 -4.1108 -4.1108 -4.1049 -4.1049 -4.0981 -4.0981 -4.0944 -4.0944 -4.0860 -4.0860 -4.0832 -4.0832 -4.0761 -4.0761 -3.2966 -3.2966 -3.2827 -3.2827 -3.2766 -3.2766 -3.2710 -3.2710 -3.2555 -3.2555 -3.2524 -3.2524 -3.2407 -3.2407 -3.2374 -3.2374 -3.2238 -3.2238 -3.2195 -3.2195 -3.2085 -3.2085 -3.2065 -3.2065 2.8625 2.8625 4.0087 4.0087 4.4193 4.4193 4.6407 4.6407 5.2201 5.2201 5.2754 5.2754 5.3051 5.3051 5.4023 5.4023 5.4269 5.4269 5.5094 5.5094 5.7325 5.7325 5.9924 5.9924 6.2602 6.2602 6.4426 6.4426 6.5444 6.5444 6.5954 6.5954 6.7110 6.7110 6.7879 6.7879 6.7975 6.7975 6.8502 6.8502 6.8897 6.8897 6.9851 6.9851 7.0159 7.0159 7.1736 7.1736 7.7441 7.7441 7.8198 7.8198 8.7673 8.7673 8.9819 8.9819 9.0085 9.0085 9.8445 9.8445 10.4501 10.4501 10.7132 10.7132 10.7798 10.7798 11.3880 11.3880 11.9650 11.9650 12.2891 12.2891 12.6272 12.6272 12.7993 12.7993 13.3305 13.3305 13.4214 13.4214 13.5240 13.5240 13.8508 13.8508 13.9070 13.9070 14.0547 14.0547 14.3671 14.3671 14.8917 14.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1890 ( 9664 PWs) bands (ev): -24.7297 -24.7297 -24.7253 -24.7253 -24.7138 -24.7138 -24.7097 -24.7097 -7.6196 -7.6196 -7.6061 -7.6061 -7.5608 -7.5608 -7.5397 -7.5397 -6.5425 -6.5425 -6.5358 -6.5358 -6.4885 -6.4885 -6.4798 -6.4798 -6.4116 -6.4116 -6.4020 -6.4020 -6.3605 -6.3605 -6.3527 -6.3527 -4.1153 -4.1153 -4.1100 -4.1100 -4.1046 -4.1046 -4.0987 -4.0987 -4.0908 -4.0908 -4.0882 -4.0882 -4.0817 -4.0817 -4.0787 -4.0787 -3.2933 -3.2933 -3.2863 -3.2863 -3.2759 -3.2759 -3.2720 -3.2720 -3.2548 -3.2548 -3.2521 -3.2521 -3.2400 -3.2400 -3.2385 -3.2385 -3.2247 -3.2247 -3.2177 -3.2177 -3.2103 -3.2103 -3.2055 -3.2055 3.0891 3.0891 3.6376 3.6376 4.4801 4.4801 4.6000 4.6000 5.2719 5.2719 5.2964 5.2964 5.3163 5.3163 5.3700 5.3700 5.4036 5.4036 5.4321 5.4321 5.8240 5.8240 5.9448 5.9448 6.3508 6.3508 6.4847 6.4847 6.5650 6.5650 6.6044 6.6044 6.6864 6.6864 6.7520 6.7520 6.7857 6.7857 6.8292 6.8292 6.8588 6.8588 6.9080 6.9080 7.0194 7.0194 7.1109 7.1109 7.6986 7.6986 8.3615 8.3615 8.7305 8.7305 8.8964 8.8964 9.4220 9.4220 9.6920 9.6920 10.2022 10.2022 10.4280 10.4280 10.9885 10.9885 11.4157 11.4157 11.7284 11.7284 12.0139 12.0139 12.5323 12.5323 12.9053 12.9053 13.0129 13.0129 13.4740 13.4740 13.5669 13.5669 13.7860 13.7860 13.9722 13.9722 14.3272 14.3272 14.6045 14.6045 14.8489 14.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2066-0.0000 ( 9658 PWs) bands (ev): -24.7284 -24.7284 -24.7224 -24.7224 -24.7167 -24.7167 -24.7110 -24.7110 -7.6135 -7.6135 -7.5938 -7.5938 -7.5710 -7.5710 -7.5438 -7.5438 -6.5296 -6.5296 -6.5273 -6.5273 -6.4719 -6.4719 -6.4673 -6.4673 -6.4221 -6.4221 -6.4033 -6.4033 -6.3871 -6.3871 -6.3720 -6.3720 -4.1137 -4.1137 -4.1120 -4.1120 -4.1024 -4.1024 -4.0981 -4.0981 -4.0926 -4.0926 -4.0892 -4.0892 -4.0823 -4.0823 -4.0778 -4.0778 -3.2932 -3.2932 -3.2848 -3.2848 -3.2756 -3.2756 -3.2720 -3.2720 -3.2562 -3.2562 -3.2532 -3.2532 -3.2409 -3.2409 -3.2379 -3.2379 -3.2228 -3.2228 -3.2176 -3.2176 -3.2112 -3.2112 -3.2057 -3.2057 3.1105 3.1105 3.6692 3.6692 4.5227 4.5227 4.7011 4.7011 5.2242 5.2242 5.2642 5.2642 5.3016 5.3016 5.3727 5.3727 5.4178 5.4178 5.4668 5.4668 5.6553 5.6553 6.0700 6.0700 6.1662 6.1662 6.3596 6.3596 6.4927 6.4927 6.5604 6.5604 6.7099 6.7099 6.7588 6.7588 6.7790 6.7790 6.8195 6.8195 6.9415 6.9415 6.9741 6.9741 7.0191 7.0191 7.0966 7.0966 7.4701 7.4701 7.6564 7.6564 9.1937 9.1937 9.3477 9.3477 9.8069 9.8069 10.1757 10.1757 10.4460 10.4460 10.5861 10.5861 11.0843 11.0843 11.2267 11.2267 11.7124 11.7124 12.2021 12.2021 12.5062 12.5062 12.6932 12.6932 12.7212 12.7212 13.0730 13.0730 13.4535 13.4535 13.7948 13.7948 14.1511 14.1511 14.3038 14.3038 14.4180 14.4180 14.5080 14.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2066 0.1890 ( 9678 PWs) bands (ev): -24.7273 -24.7273 -24.7245 -24.7245 -24.7147 -24.7147 -24.7120 -24.7120 -7.6099 -7.6099 -7.6009 -7.6009 -7.5621 -7.5621 -7.5493 -7.5493 -6.5300 -6.5300 -6.5264 -6.5264 -6.4714 -6.4714 -6.4690 -6.4690 -6.4214 -6.4214 -6.4104 -6.4104 -6.3802 -6.3802 -6.3721 -6.3721 -4.1138 -4.1138 -4.1110 -4.1110 -4.1031 -4.1031 -4.0998 -4.0998 -4.0904 -4.0904 -4.0889 -4.0889 -4.0819 -4.0819 -4.0792 -4.0792 -3.2910 -3.2910 -3.2868 -3.2868 -3.2751 -3.2751 -3.2726 -3.2726 -3.2555 -3.2555 -3.2537 -3.2537 -3.2404 -3.2404 -3.2389 -3.2389 -3.2219 -3.2219 -3.2178 -3.2178 -3.2104 -3.2104 -3.2067 -3.2067 3.2873 3.2873 3.6009 3.6009 4.4435 4.4435 4.5656 4.5656 5.2468 5.2468 5.2810 5.2810 5.3075 5.3075 5.3727 5.3727 5.4029 5.4029 5.4371 5.4371 5.6032 5.6032 5.7679 5.7679 6.3290 6.3290 6.4128 6.4128 6.5252 6.5252 6.5695 6.5695 6.7125 6.7125 6.7366 6.7366 6.7879 6.7879 6.8204 6.8204 6.9081 6.9081 6.9546 6.9546 7.0122 7.0122 7.0793 7.0793 7.8422 7.8422 8.2366 8.2366 8.7392 8.7392 9.1704 9.1704 9.9103 9.9103 10.0470 10.0470 10.1519 10.1519 10.7259 10.7259 10.8985 10.8985 11.4401 11.4401 11.6716 11.6716 12.2469 12.2469 12.4797 12.4797 12.6449 12.6449 12.7630 12.7630 13.1235 13.1235 13.4052 13.4052 13.8131 13.8131 14.1881 14.1881 14.4574 14.4574 14.6174 14.6174 14.6506 14.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9418 0.9418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 9640 PWs) bands (ev): -24.7270 -24.7270 -24.7225 -24.7225 -24.7154 -24.7154 -24.7111 -24.7111 -7.6161 -7.6161 -7.6014 -7.6014 -7.5750 -7.5750 -7.5550 -7.5550 -6.5457 -6.5457 -6.5412 -6.5412 -6.4786 -6.4786 -6.4695 -6.4695 -6.4435 -6.4435 -6.4355 -6.4355 -6.3599 -6.3599 -6.3559 -6.3559 -4.1113 -4.1113 -4.1092 -4.1092 -4.1060 -4.1060 -4.1022 -4.1022 -4.0931 -4.0931 -4.0884 -4.0884 -4.0773 -4.0773 -4.0762 -4.0762 -3.2862 -3.2862 -3.2752 -3.2752 -3.2705 -3.2705 -3.2679 -3.2679 -3.2612 -3.2612 -3.2556 -3.2556 -3.2500 -3.2500 -3.2457 -3.2457 -3.2180 -3.2180 -3.2155 -3.2155 -3.2129 -3.2129 -3.2096 -3.2096 3.6204 3.6204 4.2745 4.2745 4.4502 4.4502 4.4960 4.4960 5.2527 5.2527 5.2763 5.2763 5.3670 5.3670 5.4254 5.4254 5.4840 5.4840 5.5087 5.5087 5.8406 5.8406 6.0357 6.0357 6.3116 6.3116 6.3644 6.3644 6.6321 6.6321 6.7346 6.7346 6.7514 6.7514 6.7649 6.7649 6.8585 6.8585 6.8975 6.8975 6.9494 6.9494 6.9884 6.9884 7.0483 7.0483 7.0984 7.0984 7.5859 7.5859 7.9248 7.9248 7.9678 7.9678 8.4833 8.4833 8.9517 8.9517 9.5845 9.5845 9.7203 9.7203 10.2711 10.2711 10.5338 10.5338 10.7599 10.7599 11.1356 11.1356 11.4579 11.4579 12.4351 12.4351 12.7647 12.7647 12.9777 12.9777 13.4672 13.4672 13.9243 13.9243 14.2831 14.2831 14.3927 14.3927 14.5087 14.5087 14.5619 14.5619 14.7623 14.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5694 0.5694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1890 ( 9653 PWs) bands (ev): -24.7261 -24.7261 -24.7240 -24.7240 -24.7140 -24.7140 -24.7119 -24.7119 -7.6133 -7.6133 -7.6064 -7.6064 -7.5691 -7.5691 -7.5595 -7.5595 -6.5419 -6.5419 -6.5371 -6.5371 -6.4895 -6.4895 -6.4848 -6.4848 -6.4339 -6.4339 -6.4266 -6.4266 -6.3597 -6.3597 -6.3559 -6.3559 -4.1116 -4.1116 -4.1081 -4.1081 -4.1058 -4.1058 -4.1029 -4.1029 -4.0898 -4.0898 -4.0858 -4.0858 -4.0806 -4.0806 -4.0781 -4.0781 -3.2835 -3.2835 -3.2775 -3.2775 -3.2698 -3.2698 -3.2666 -3.2666 -3.2620 -3.2620 -3.2569 -3.2569 -3.2497 -3.2497 -3.2457 -3.2457 -3.2185 -3.2185 -3.2157 -3.2157 -3.2119 -3.2119 -3.2096 -3.2096 3.7684 3.7684 4.0868 4.0868 4.4599 4.4599 4.4944 4.4944 5.2971 5.2971 5.3036 5.3036 5.3873 5.3873 5.4229 5.4229 5.4527 5.4527 5.5808 5.5808 5.8108 5.8108 5.9932 5.9932 6.2066 6.2066 6.2603 6.2603 6.6868 6.6868 6.6913 6.6913 6.7515 6.7515 6.7990 6.7990 6.8379 6.8379 6.9113 6.9113 6.9343 6.9343 6.9870 6.9870 7.0213 7.0213 7.1159 7.1159 7.4922 7.4922 7.6650 7.6650 8.2602 8.2602 8.8103 8.8103 8.9155 8.9155 9.6966 9.6966 9.8688 9.8688 10.0411 10.0411 10.7989 10.7989 11.0117 11.0117 11.1343 11.1343 11.3704 11.3704 12.1658 12.1658 12.3665 12.3665 13.1314 13.1314 13.4488 13.4488 13.5734 13.5734 14.0686 14.0686 14.4376 14.4376 14.5199 14.5199 14.6301 14.6301 14.7184 14.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0702 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2066-0.0000 ( 9698 PWs) bands (ev): -24.7241 -24.7241 -24.7196 -24.7196 -24.7183 -24.7183 -24.7140 -24.7140 -7.6049 -7.6049 -7.5892 -7.5892 -7.5839 -7.5839 -7.5656 -7.5656 -6.5277 -6.5277 -6.5201 -6.5201 -6.4903 -6.4903 -6.4757 -6.4757 -6.4340 -6.4340 -6.4202 -6.4202 -6.3877 -6.3877 -6.3810 -6.3810 -4.1096 -4.1096 -4.1077 -4.1077 -4.1050 -4.1050 -4.1029 -4.1029 -4.0900 -4.0900 -4.0868 -4.0868 -4.0818 -4.0818 -4.0790 -4.0790 -3.2835 -3.2835 -3.2764 -3.2764 -3.2695 -3.2695 -3.2664 -3.2664 -3.2607 -3.2607 -3.2566 -3.2566 -3.2485 -3.2485 -3.2454 -3.2454 -3.2197 -3.2197 -3.2173 -3.2173 -3.2147 -3.2147 -3.2098 -3.2098 3.7808 3.7808 4.1291 4.1291 4.3924 4.3924 4.5868 4.5868 5.2740 5.2740 5.2978 5.2978 5.3382 5.3382 5.4069 5.4069 5.4766 5.4766 5.5302 5.5302 5.6572 5.6572 6.0345 6.0345 6.2854 6.2854 6.4281 6.4281 6.5230 6.5230 6.6287 6.6287 6.7515 6.7515 6.7940 6.7940 6.8325 6.8325 6.8964 6.8964 6.9522 6.9522 6.9872 6.9872 7.0640 7.0640 7.0694 7.0694 7.5810 7.5810 7.8900 7.8900 8.2133 8.2133 8.6925 8.6925 8.8571 8.8571 9.7358 9.7358 9.7655 9.7655 10.1617 10.1617 10.6321 10.6321 11.0349 11.0349 11.1978 11.1978 11.6022 11.6022 12.4813 12.4813 12.5487 12.5487 12.6550 12.6550 12.9530 12.9530 13.9381 13.9381 14.2614 14.2614 14.5069 14.5069 14.9007 14.9007 14.9197 14.9197 15.0362 15.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2066 0.1890 ( 9666 PWs) bands (ev): -24.7234 -24.7234 -24.7216 -24.7216 -24.7164 -24.7164 -24.7146 -24.7146 -7.6027 -7.6027 -7.5964 -7.5964 -7.5764 -7.5764 -7.5687 -7.5687 -6.5277 -6.5277 -6.5234 -6.5234 -6.4863 -6.4863 -6.4794 -6.4794 -6.4316 -6.4316 -6.4227 -6.4227 -6.3849 -6.3849 -6.3803 -6.3803 -4.1098 -4.1098 -4.1072 -4.1072 -4.1048 -4.1048 -4.1026 -4.1026 -4.0881 -4.0881 -4.0859 -4.0859 -4.0833 -4.0833 -4.0804 -4.0804 -3.2816 -3.2816 -3.2778 -3.2778 -3.2685 -3.2685 -3.2664 -3.2664 -3.2610 -3.2610 -3.2579 -3.2579 -3.2482 -3.2482 -3.2460 -3.2460 -3.2182 -3.2182 -3.2168 -3.2168 -3.2142 -3.2142 -3.2112 -3.2112 3.8819 3.8819 4.0631 4.0631 4.4057 4.4057 4.4980 4.4980 5.3039 5.3039 5.3132 5.3132 5.3534 5.3534 5.3883 5.3883 5.4859 5.4859 5.5933 5.5933 5.7429 5.7429 5.9564 5.9564 6.2507 6.2507 6.3301 6.3301 6.5476 6.5476 6.6005 6.6005 6.7803 6.7803 6.8295 6.8295 6.8579 6.8579 6.9171 6.9171 6.9642 6.9642 7.0264 7.0264 7.0424 7.0424 7.0917 7.0917 7.4282 7.4282 7.6637 7.6637 7.9460 7.9460 8.3086 8.3086 9.4646 9.4646 10.0628 10.0628 10.1768 10.1768 10.2996 10.2996 10.7740 10.7740 11.0907 11.0907 11.3874 11.3874 11.6497 11.6497 12.2824 12.2824 12.3865 12.3865 12.6484 12.6484 12.7628 12.7628 13.7392 13.7392 13.9276 13.9276 14.1950 14.1950 14.4149 14.4149 14.6609 14.6609 14.8418 14.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3194 0.3194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7638 ev ! total energy = -1182.45626779 Ry Harris-Foulkes estimate = -1182.45626779 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.54611163 Ry hartree contribution = 221.29218970 Ry xc contribution = -385.47638762 Ry ewald contribution = -782.72546680 Ry smearing contrib. (-TS) = -0.00049144 Ry convergence has been achieved in 10 iterations Writing output data file SrInAu.save init_run : 3.74s CPU 3.96s WALL ( 1 calls) electrons : 108.56s CPU 112.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.78s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 93.75s CPU 94.69s WALL ( 11 calls) sum_band : 12.19s CPU 13.53s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.55s CPU 3.75s WALL ( 11 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 276 calls) cegterg : 90.83s CPU 91.67s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.97s WALL ( 132 calls) addusdens : 1.55s CPU 2.75s WALL ( 11 calls) Called by *egterg: h_psi : 46.17s CPU 46.98s WALL ( 644 calls) s_psi : 8.01s CPU 7.96s WALL ( 644 calls) g_psi : 0.10s CPU 0.07s WALL ( 500 calls) cdiaghg : 29.01s CPU 29.13s WALL ( 620 calls) cegterg:over : 4.35s CPU 4.32s WALL ( 500 calls) cegterg:upda : 2.65s CPU 2.65s WALL ( 500 calls) cegterg:last : 1.11s CPU 1.10s WALL ( 136 calls) cdiaghg:chol : 1.42s CPU 1.49s WALL ( 620 calls) cdiaghg:inve : 1.22s CPU 1.19s WALL ( 620 calls) cdiaghg:para : 2.22s CPU 2.36s WALL ( 1240 calls) Called by h_psi: h_psi:vloc : 34.17s CPU 34.99s WALL ( 644 calls) h_psi:vnl : 11.92s CPU 11.88s WALL ( 644 calls) add_vuspsi : 6.37s CPU 6.36s WALL ( 644 calls) General routines calbec : 7.36s CPU 7.37s WALL ( 776 calls) fft : 0.35s CPU 0.38s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 37.74s CPU 38.65s WALL ( 293004 calls) interpolate : 0.09s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 26.16s CPU 26.89s WALL ( 293427 calls) PWSCF : 1m59.02s CPU 2m 6.41s WALL This run was terminated on: 20: 7:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=