Program PWSCF v.5.1.1 starts on 15Nov2015 at 9:24:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 43 12 2693 959 146 Max 86 44 13 2696 984 149 Sum 4093 2077 595 129323 46785 7055 bravais-lattice index = 14 lattice parameter (alat) = 12.1698 a.u. unit-cell volume = 950.1342 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.169835 celldm(2)= 1.000000 celldm(3)= 0.608696 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.608696 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.642857 ) PseudoPot. # 1 for Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7040816), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2346939), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4693878), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7040816), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2346939), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4693878), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7040816), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2346939), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4693878), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7040816), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2346939), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4693878), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7040816), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 129323 G-vectors FFT dimensions: ( 80, 80, 48) Smooth grid: 46785 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 254, 94) NL pseudopotentials 0.59 Mb ( 127, 306) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2695) G-vector shells 0.01 Mb ( 1210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 254, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 77.98997, renormalised to 78.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 46.2 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 65.2 secs total energy = -696.09465723 Ry Harris-Foulkes estimate = -696.67995457 Ry estimated scf accuracy < 1.24096641 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.5 total cpu time spent up to now is 85.2 secs total energy = -696.47491211 Ry Harris-Foulkes estimate = -696.77068563 Ry estimated scf accuracy < 1.09252937 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 100.7 secs total energy = -696.53385746 Ry Harris-Foulkes estimate = -696.57513880 Ry estimated scf accuracy < 0.09347589 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 5.0 total cpu time spent up to now is 129.9 secs total energy = -696.56044831 Ry Harris-Foulkes estimate = -696.59585480 Ry estimated scf accuracy < 0.16356449 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 1.5 total cpu time spent up to now is 143.0 secs total energy = -696.56752341 Ry Harris-Foulkes estimate = -696.57228923 Ry estimated scf accuracy < 0.01565100 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 5.2 total cpu time spent up to now is 173.5 secs total energy = -696.57300648 Ry Harris-Foulkes estimate = -696.58042805 Ry estimated scf accuracy < 0.01740974 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 4.2 total cpu time spent up to now is 192.9 secs total energy = -696.57529752 Ry Harris-Foulkes estimate = -696.57620986 Ry estimated scf accuracy < 0.00379276 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 5.0 total cpu time spent up to now is 212.9 secs total energy = -696.57585995 Ry Harris-Foulkes estimate = -696.57590051 Ry estimated scf accuracy < 0.00008574 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 5.6 total cpu time spent up to now is 244.5 secs total energy = -696.57595426 Ry Harris-Foulkes estimate = -696.57606245 Ry estimated scf accuracy < 0.00027235 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.2 total cpu time spent up to now is 267.1 secs total energy = -696.57599740 Ry Harris-Foulkes estimate = -696.57599848 Ry estimated scf accuracy < 0.00000542 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 2.4 total cpu time spent up to now is 282.6 secs total energy = -696.57599805 Ry Harris-Foulkes estimate = -696.57599807 Ry estimated scf accuracy < 0.00000067 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 4.2 total cpu time spent up to now is 307.1 secs total energy = -696.57599801 Ry Harris-Foulkes estimate = -696.57599836 Ry estimated scf accuracy < 0.00000076 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 4.7 total cpu time spent up to now is 325.5 secs total energy = -696.57599813 Ry Harris-Foulkes estimate = -696.57599815 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 4.7 total cpu time spent up to now is 351.0 secs total energy = -696.57599816 Ry Harris-Foulkes estimate = -696.57599817 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.4 total cpu time spent up to now is 365.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5867 PWs) bands (ev): -37.9869 -37.9869 -37.9616 -37.9616 -37.9616 -37.9616 -17.0017 -17.0017 -16.9963 -16.9963 -16.9263 -16.9263 -16.5303 -16.5303 -16.5287 -16.5287 -16.4667 -16.4667 -16.4370 -16.4370 -16.4087 -16.4087 -16.3606 -16.3606 1.0472 1.0472 3.1969 3.1969 4.0875 4.0875 6.4355 6.4355 6.4450 6.4450 6.8951 6.8951 6.9052 6.9052 6.9704 6.9704 7.2917 7.2917 7.6125 7.6125 7.6758 7.6758 7.8071 7.8071 7.8999 7.8999 7.9335 7.9335 8.0507 8.0507 8.0692 8.0692 8.1048 8.1048 8.1729 8.1729 8.2156 8.2156 8.7595 8.7595 8.7863 8.7863 9.0239 9.0239 10.1199 10.1199 10.4444 10.4444 10.7803 10.7803 11.7231 11.7231 11.7285 11.7285 12.0608 12.0608 12.0747 12.0747 12.0871 12.0871 12.0885 12.0885 12.7918 12.7918 13.1247 13.1247 13.8780 13.8780 13.8907 13.8907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2347 ( 5825 PWs) bands (ev): -37.9865 -37.9865 -37.9612 -37.9612 -37.9612 -37.9612 -17.0024 -17.0024 -16.9976 -16.9970 -16.9294 -16.9294 -16.5304 -16.5304 -16.5295 -16.5295 -16.4719 -16.4712 -16.4412 -16.4412 -16.4126 -16.4126 -16.3605 -16.3605 1.2385 1.2385 3.2941 3.2941 4.0612 4.0612 6.5624 6.5647 6.5714 6.5714 6.8041 6.8041 7.0022 7.0279 7.0500 7.0500 7.2877 7.2877 7.6399 7.6399 7.6469 7.7020 7.7726 7.8411 7.8501 7.8501 7.9272 7.9272 7.9825 8.0374 8.0374 8.0505 8.0882 8.0882 8.1585 8.1585 8.2171 8.2188 8.8523 8.8523 8.8533 8.8765 9.0257 9.0257 9.2503 9.2503 10.0295 10.0295 11.1696 11.1696 11.2492 11.2577 11.2577 11.2657 11.9193 11.9193 11.9205 11.9214 12.1108 12.1108 12.5808 12.5848 12.5848 12.5857 13.5760 13.5760 13.5820 13.5912 13.6485 13.6485 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 0.9993 0.9993 0.8070 0.6924 0.6924 0.5553 0.0000 0.0000 0.0000 0.0000 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 0.4694 ( 5831 PWs) bands (ev): -37.9855 -37.9855 -37.9604 -37.9604 -37.9604 -37.9604 -17.0044 -17.0044 -17.0004 -16.9995 -16.9370 -16.9370 -16.5320 -16.5320 -16.5311 -16.5311 -16.4829 -16.4820 -16.4499 -16.4499 -16.4206 -16.4206 -16.3605 -16.3604 1.7812 1.7812 3.4732 3.4732 4.0015 4.0015 6.4190 6.4190 6.8692 6.8752 6.8830 6.8830 7.1107 7.1107 7.1988 7.2450 7.2834 7.2834 7.6374 7.6438 7.7339 7.7339 7.7731 7.7731 7.8946 7.9049 7.9049 7.9049 7.9440 7.9950 7.9950 8.0337 8.0337 8.0499 8.0804 8.0804 8.2137 8.2208 8.3826 8.3826 9.0221 9.0221 9.1077 9.1268 9.1335 9.1335 9.8500 9.8500 9.9480 9.9480 10.3577 10.3737 10.3737 10.3879 12.1495 12.1501 12.1513 12.1513 12.8179 12.8191 12.8290 12.8290 12.8719 12.8719 13.0856 13.0892 13.0892 13.0985 14.0059 14.0059 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 0.0000 0.0000 0.0000 0.0000 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 0.7041 ( 5818 PWs) bands (ev): -37.9847 -37.9847 -37.9597 -37.9597 -37.9597 -37.9597 -17.0061 -17.0061 -17.0024 -17.0021 -16.9434 -16.9434 -16.5345 -16.5345 -16.5323 -16.5323 -16.4913 -16.4909 -16.4560 -16.4560 -16.4261 -16.4261 -16.3602 -16.3601 2.5478 2.5478 3.3281 3.3281 3.9532 3.9532 6.0872 6.0872 6.6651 6.6651 7.1078 7.1169 7.1260 7.1260 7.2976 7.3186 7.3860 7.3860 7.6188 7.6447 7.7467 7.7467 7.8329 7.8329 7.9106 7.9106 7.9352 7.9352 8.0245 8.0352 8.0827 8.0827 8.1573 8.2035 8.2109 8.2109 8.2293 8.2424 8.2690 8.2690 9.0255 9.0255 9.0924 9.0924 9.4785 9.4807 9.5036 9.5036 9.5346 9.5586 9.5586 9.5684 9.7342 9.7342 12.1954 12.1960 12.2042 12.2042 12.7286 12.7294 12.7324 12.7324 12.9087 12.9143 12.9238 12.9238 13.4827 13.4827 14.3139 14.3140 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 5820 PWs) bands (ev): -37.9848 -37.9848 -37.9637 -37.9637 -37.9616 -37.9616 -17.0001 -16.9971 -16.9920 -16.9887 -16.9309 -16.9306 -16.5306 -16.5247 -16.5227 -16.5151 -16.4660 -16.4650 -16.4421 -16.4421 -16.4126 -16.4105 -16.3718 -16.3704 1.2231 1.2231 3.0519 3.0524 3.8043 3.8051 6.1085 6.1099 6.3209 6.3229 6.9415 6.9426 7.0460 7.0487 7.2103 7.2172 7.3338 7.3347 7.5953 7.6125 7.6283 7.6418 7.7745 7.7905 7.8628 7.8755 8.0153 8.0227 8.0684 8.0881 8.1255 8.1451 8.1641 8.1650 8.2285 8.2578 8.3348 8.3434 8.6554 8.7075 9.0728 9.0848 9.4993 9.5052 10.0964 10.0983 10.4313 10.4338 10.6369 10.6438 11.2621 11.2685 11.4220 11.4339 11.5554 11.5569 12.0390 12.0482 12.1389 12.1471 12.3133 12.3141 13.3536 13.3541 13.6025 13.6032 13.8000 13.8006 13.8702 13.8720 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 0.6185 0.5041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2347 ( 5844 PWs) bands (ev): -37.9844 -37.9844 -37.9633 -37.9633 -37.9612 -37.9612 -17.0010 -16.9980 -16.9933 -16.9899 -16.9340 -16.9336 -16.5314 -16.5247 -16.5237 -16.5153 -16.4706 -16.4695 -16.4468 -16.4467 -16.4165 -16.4142 -16.3721 -16.3707 1.4090 1.4090 3.1600 3.1604 3.8192 3.8200 6.2293 6.2441 6.4132 6.4249 6.8207 6.8365 7.1028 7.1185 7.2784 7.2960 7.3428 7.3450 7.6100 7.6294 7.6430 7.6574 7.7421 7.7765 7.8284 7.8395 7.9953 8.0107 8.0404 8.0663 8.0982 8.1221 8.1292 8.1793 8.2077 8.2439 8.3368 8.3528 8.6722 8.7222 9.1183 9.1302 9.3538 9.3669 9.5492 9.5612 9.9482 9.9507 10.6643 10.6732 10.9438 10.9521 11.1785 11.1904 11.8800 11.8852 12.1208 12.1234 12.1533 12.1572 12.4125 12.4164 12.8685 12.8704 13.4656 13.4703 13.7683 13.7718 14.1108 14.1133 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 0.9987 0.9968 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4694 ( 5839 PWs) bands (ev): -37.9834 -37.9834 -37.9625 -37.9625 -37.9604 -37.9604 -17.0032 -17.0003 -16.9961 -16.9927 -16.9411 -16.9407 -16.5337 -16.5273 -16.5244 -16.5160 -16.4810 -16.4799 -16.4565 -16.4562 -16.4242 -16.4216 -16.3721 -16.3708 1.9352 1.9353 3.3893 3.3897 3.8448 3.8454 6.1236 6.1326 6.7032 6.7157 6.8461 6.8760 7.1593 7.1809 7.2655 7.2686 7.3863 7.4409 7.5677 7.6082 7.6664 7.6899 7.7650 7.8172 7.8286 7.8940 7.9347 7.9731 7.9992 8.0211 8.0520 8.0653 8.1085 8.1526 8.1849 8.2264 8.3284 8.3548 8.4825 8.5009 8.7186 8.7568 9.3328 9.3412 9.5343 9.5544 9.6710 9.7058 9.8367 9.8651 10.3321 10.3436 10.4624 10.4702 12.1427 12.1454 12.3174 12.3208 12.4484 12.4529 12.7117 12.7150 12.8553 12.8607 13.0516 13.0573 13.4759 13.4815 14.2141 14.2168 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.7041 ( 5831 PWs) bands (ev): -37.9826 -37.9826 -37.9618 -37.9618 -37.9597 -37.9597 -17.0052 -17.0023 -16.9985 -16.9952 -16.9471 -16.9468 -16.5361 -16.5302 -16.5252 -16.5173 -16.4891 -16.4882 -16.4633 -16.4628 -16.4296 -16.4266 -16.3719 -16.3707 2.6726 2.6727 3.3546 3.3547 3.8574 3.8576 5.7173 5.7190 6.6518 6.6530 7.1235 7.1300 7.1741 7.1911 7.2872 7.3211 7.3820 7.4656 7.4759 7.5101 7.6365 7.6601 7.8975 7.9011 7.9256 7.9325 8.0006 8.0241 8.1155 8.1217 8.1497 8.1833 8.2066 8.2195 8.2200 8.2294 8.2599 8.2781 8.4143 8.4931 8.7633 8.8035 8.9605 8.9650 9.1985 9.2095 9.4842 9.4884 9.7164 9.7287 9.8121 9.8169 9.9780 9.9966 12.2494 12.2511 12.3895 12.3926 12.5466 12.5527 12.7112 12.7148 12.9150 12.9236 13.0486 13.0588 13.6182 13.6191 14.1341 14.1346 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 5858 PWs) bands (ev): -37.9798 -37.9798 -37.9687 -37.9687 -37.9616 -37.9616 -16.9973 -16.9950 -16.9753 -16.9713 -16.9442 -16.9426 -16.5265 -16.5222 -16.5003 -16.4863 -16.4725 -16.4635 -16.4488 -16.4483 -16.4258 -16.4212 -16.3896 -16.3861 1.6903 1.6905 2.5668 2.5676 3.4370 3.4379 5.8095 5.8105 6.4930 6.4994 6.9166 6.9448 6.9994 7.0180 7.2525 7.2532 7.5033 7.5106 7.5892 7.6080 7.6962 7.7047 7.7470 7.7682 7.8478 7.8604 8.0071 8.0397 8.0758 8.0776 8.1858 8.1881 8.2141 8.2289 8.2682 8.2890 8.3441 8.3569 9.0276 9.0281 9.7412 9.7534 9.9283 9.9351 10.0688 10.0720 10.5114 10.5168 10.5767 10.5913 10.8550 10.8803 10.9510 10.9543 11.1932 11.1976 11.7704 11.7775 12.0453 12.0479 12.8562 12.8569 13.4454 13.4457 13.8936 13.8949 13.9779 13.9844 14.2796 14.2866 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 0.9961 0.9946 0.0000 0.0000 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 0.4619 0.2347 ( 5851 PWs) bands (ev): -37.9794 -37.9794 -37.9683 -37.9683 -37.9613 -37.9613 -16.9983 -16.9961 -16.9768 -16.9729 -16.9467 -16.9451 -16.5270 -16.5221 -16.5019 -16.4865 -16.4757 -16.4665 -16.4544 -16.4538 -16.4295 -16.4241 -16.3907 -16.3871 1.8603 1.8606 2.7030 2.7038 3.4946 3.4963 5.9462 5.9575 6.5329 6.5390 6.7804 6.7829 7.0147 7.0510 7.3522 7.3750 7.4993 7.5137 7.5830 7.6386 7.6549 7.7175 7.7472 7.7725 7.8338 7.8542 7.9819 8.0004 8.0225 8.0531 8.1713 8.1741 8.1918 8.2165 8.2584 8.2763 8.3365 8.3545 9.0169 9.0212 9.4883 9.5103 9.6895 9.6960 9.8285 9.8478 10.0937 10.1032 10.3477 10.3669 10.6118 10.6212 10.8600 10.8818 11.6610 11.6628 11.9932 12.0027 12.2428 12.2455 12.6109 12.6132 13.1158 13.1184 13.5357 13.5380 13.9673 13.9710 14.3580 14.3657 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4694 ( 5853 PWs) bands (ev): -37.9785 -37.9785 -37.9674 -37.9674 -37.9604 -37.9604 -17.0008 -16.9986 -16.9805 -16.9768 -16.9525 -16.9510 -16.5287 -16.5224 -16.5064 -16.4901 -16.4804 -16.4731 -16.4665 -16.4657 -16.4367 -16.4295 -16.3925 -16.3887 2.3391 2.3397 3.0487 3.0497 3.6150 3.6174 5.8735 5.8859 6.5651 6.5688 6.8311 6.8652 7.0971 7.1210 7.3487 7.3733 7.4531 7.4806 7.6180 7.6853 7.7158 7.7441 7.7758 7.7914 7.8244 7.8606 7.9275 7.9360 7.9996 8.0317 8.1377 8.1422 8.1557 8.1879 8.2369 8.2513 8.3229 8.3523 8.6619 8.6834 9.0167 9.0188 9.1957 9.2027 9.4997 9.5307 9.8127 9.8162 10.0524 10.0753 10.3780 10.4075 10.5522 10.5644 11.8391 11.8495 12.3911 12.3979 12.5065 12.5089 12.6427 12.6577 12.8844 12.8870 13.2449 13.2493 13.6854 13.6945 14.0093 14.0126 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.7041 ( 5845 PWs) bands (ev): -37.9777 -37.9777 -37.9667 -37.9667 -37.9598 -37.9598 -17.0029 -17.0008 -16.9836 -16.9801 -16.9575 -16.9561 -16.5307 -16.5236 -16.5107 -16.4964 -16.4817 -16.4787 -16.4752 -16.4745 -16.4413 -16.4327 -16.3932 -16.3894 2.9905 2.9913 3.3403 3.3407 3.6480 3.6497 5.2670 5.2690 6.6610 6.6706 7.0067 7.0086 7.1451 7.1658 7.3044 7.3209 7.4028 7.4319 7.6193 7.6464 7.7777 7.7920 7.8551 7.8929 7.9656 7.9880 8.0333 8.0433 8.0622 8.0987 8.1628 8.1698 8.1999 8.2189 8.2421 8.2587 8.2944 8.3145 8.3261 8.3610 8.7088 8.7138 8.8613 8.8944 9.3009 9.3136 9.5326 9.5494 9.6878 9.7003 9.9378 9.9499 10.4548 10.4645 12.1665 12.1793 12.4662 12.4764 12.5825 12.5899 12.7437 12.7512 13.0062 13.0103 13.3128 13.3187 13.8215 13.8285 13.9199 13.9226 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 5856 PWs) bands (ev): -37.9811 -37.9811 -37.9674 -37.9674 -37.9616 -37.9616 -16.9959 -16.9959 -16.9785 -16.9785 -16.9398 -16.9398 -16.5248 -16.5248 -16.5020 -16.5020 -16.4645 -16.4645 -16.4486 -16.4486 -16.4178 -16.4178 -16.3863 -16.3863 1.5498 1.5498 2.8140 2.8140 3.3559 3.3559 6.1068 6.1068 6.2592 6.2592 6.9161 6.9161 7.0030 7.0030 7.3504 7.3504 7.4510 7.4510 7.5644 7.5644 7.6619 7.6619 7.7591 7.7591 7.8452 7.8452 8.0889 8.0889 8.1353 8.1353 8.1952 8.1952 8.2569 8.2569 8.2784 8.2784 8.3734 8.3734 8.5982 8.5982 9.6682 9.6682 10.1167 10.1167 10.1833 10.1833 10.2253 10.2253 10.4244 10.4244 11.0818 11.0818 11.1140 11.1140 11.2063 11.2063 11.9520 11.9520 11.9667 11.9667 12.7075 12.7075 13.6901 13.6901 13.7324 13.7324 13.9747 13.9747 14.1013 14.1013 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 0.9899 0.9899 0.0000 0.0000 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 0.3464 0.2347 ( 5862 PWs) bands (ev): -37.9806 -37.9806 -37.9670 -37.9670 -37.9613 -37.9613 -16.9971 -16.9969 -16.9801 -16.9798 -16.9425 -16.9424 -16.5254 -16.5248 -16.5030 -16.5028 -16.4679 -16.4677 -16.4542 -16.4541 -16.4212 -16.4211 -16.3870 -16.3870 1.7249 1.7251 2.9370 2.9370 3.4236 3.4239 6.1566 6.1628 6.3674 6.3708 6.8020 6.8128 7.0424 7.0582 7.3889 7.3917 7.4811 7.5080 7.5699 7.5807 7.6527 7.6672 7.7070 7.7732 7.7988 7.8364 8.0367 8.0544 8.1097 8.1273 8.1638 8.1932 8.2381 8.2419 8.2708 8.2762 8.4023 8.4074 8.5916 8.5924 9.3895 9.4075 9.7155 9.7213 9.8484 9.8535 10.2198 10.2312 10.2714 10.2796 10.5233 10.5375 11.0530 11.0638 11.6964 11.7048 12.0847 12.0859 12.1648 12.1673 12.5473 12.5476 13.3396 13.3412 13.3501 13.3528 13.8628 13.8672 14.3965 14.3988 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 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.4694 ( 5847 PWs) bands (ev): -37.9797 -37.9797 -37.9662 -37.9662 -37.9604 -37.9604 -16.9996 -16.9993 -16.9835 -16.9831 -16.9487 -16.9485 -16.5269 -16.5262 -16.5059 -16.5054 -16.4750 -16.4745 -16.4661 -16.4660 -16.4278 -16.4276 -16.3880 -16.3880 2.2186 2.2190 3.2323 3.2324 3.5767 3.5771 5.8780 5.8827 6.6633 6.6636 6.8030 6.8200 7.1481 7.1704 7.3354 7.3433 7.4759 7.5436 7.6112 7.6280 7.6441 7.6729 7.7383 7.8059 7.8184 7.8486 7.9533 7.9680 8.0846 8.0925 8.1252 8.1679 8.2129 8.2153 8.2527 8.2724 8.4891 8.4975 8.5771 8.5847 8.6277 8.6458 9.2417 9.2643 9.3789 9.3851 9.8616 9.8839 10.1618 10.1933 10.3503 10.3567 10.4577 10.4768 12.0290 12.0330 12.3674 12.3680 12.5040 12.5054 12.5218 12.5219 13.0430 13.0481 13.1247 13.1261 13.5705 13.5773 14.1011 14.1103 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 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.7041 ( 5823 PWs) bands (ev): -37.9790 -37.9790 -37.9655 -37.9655 -37.9598 -37.9598 -17.0017 -17.0016 -16.9863 -16.9861 -16.9540 -16.9539 -16.5286 -16.5283 -16.5091 -16.5087 -16.4799 -16.4797 -16.4749 -16.4748 -16.4320 -16.4318 -16.3883 -16.3883 2.8964 2.8969 3.3747 3.3752 3.6996 3.6998 5.3107 5.3116 6.6701 6.6732 7.0033 7.0145 7.2365 7.2496 7.3209 7.3246 7.3427 7.3775 7.5923 7.5925 7.7087 7.7107 7.8717 7.8916 7.9687 7.9886 8.0720 8.0789 8.1462 8.1555 8.1758 8.2038 8.2296 8.2432 8.2572 8.2705 8.3034 8.3135 8.5699 8.5846 8.6914 8.7034 8.7758 8.7901 8.9024 8.9120 9.5113 9.5128 9.7597 9.7705 9.9119 9.9218 10.5003 10.5033 12.2621 12.2635 12.5073 12.5122 12.5956 12.5976 12.6094 12.6150 13.0561 13.0594 13.1448 13.1450 13.7602 13.7637 13.9818 13.9884 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 5862 PWs) bands (ev): -37.9768 -37.9768 -37.9716 -37.9716 -37.9617 -37.9617 -16.9940 -16.9940 -16.9652 -16.9652 -16.9515 -16.9515 -16.5216 -16.5216 -16.4880 -16.4880 -16.4711 -16.4711 -16.4429 -16.4429 -16.4287 -16.4287 -16.3960 -16.3960 1.9401 1.9401 2.4986 2.4986 3.0521 3.0521 6.0861 6.0861 6.5094 6.5094 6.6722 6.6722 7.0101 7.0101 7.3645 7.3645 7.4944 7.4944 7.5389 7.5389 7.7342 7.7342 7.7906 7.7906 7.9195 7.9195 8.0571 8.0571 8.1033 8.1033 8.2268 8.2268 8.2493 8.2493 8.3167 8.3167 8.3872 8.3872 8.9802 8.9802 9.1189 9.1189 10.1727 10.1727 10.4751 10.4751 10.6005 10.6005 10.7365 10.7365 10.8408 10.8408 10.9317 10.9317 11.3841 11.3841 11.4057 11.4057 11.8986 11.8986 13.2732 13.2732 13.3088 13.3088 13.7765 13.7765 14.1861 14.1861 14.2252 14.2252 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 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 k = 0.2000 0.5774 0.2347 ( 5856 PWs) bands (ev): -37.9764 -37.9764 -37.9712 -37.9712 -37.9613 -37.9613 -16.9952 -16.9950 -16.9673 -16.9667 -16.9540 -16.9534 -16.5219 -16.5210 -16.4909 -16.4901 -16.4737 -16.4736 -16.4478 -16.4475 -16.4315 -16.4314 -16.3976 -16.3975 2.1010 2.1012 2.6363 2.6367 3.1488 3.1498 6.1426 6.1531 6.5658 6.5695 6.6054 6.6156 6.9963 7.0179 7.4169 7.4379 7.4910 7.5031 7.5603 7.5727 7.6881 7.7221 7.7693 7.7923 7.9086 7.9156 8.0171 8.0402 8.0744 8.0902 8.1986 8.2126 8.2304 8.2386 8.3036 8.3117 8.3891 8.3933 8.9846 8.9894 9.1046 9.1116 9.7194 9.7213 9.8249 9.8424 10.0852 10.0935 10.5746 10.5863 10.8146 10.8249 10.9824 10.9831 11.6061 11.6144 11.7562 11.7703 12.1451 12.1454 12.9917 12.9933 13.0764 13.0788 13.5736 13.5774 14.0225 14.0229 14.3655 14.3669 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4694 ( 5836 PWs) bands (ev): -37.9755 -37.9755 -37.9703 -37.9703 -37.9605 -37.9605 -16.9979 -16.9976 -16.9716 -16.9709 -16.9592 -16.9585 -16.5224 -16.5211 -16.4975 -16.4965 -16.4805 -16.4804 -16.4579 -16.4572 -16.4359 -16.4358 -16.4003 -16.4001 2.5551 2.5557 2.9880 2.9887 3.3778 3.3795 5.7874 5.7924 6.6415 6.6523 6.7701 6.7939 7.1028 7.1261 7.4108 7.4188 7.4478 7.4820 7.6521 7.6583 7.6940 7.7619 7.7805 7.7817 7.9125 7.9168 7.9735 7.9826 8.0498 8.0649 8.1546 8.1781 8.2002 8.2094 8.2809 8.2940 8.4019 8.4027 8.7578 8.7820 8.9828 8.9876 9.0987 9.1264 9.2669 9.2756 9.4941 9.5013 10.1747 10.1939 10.3195 10.3461 10.9433 10.9450 11.9425 11.9530 12.2636 12.2761 12.4961 12.4965 12.7175 12.7205 13.0527 13.0582 13.3358 13.3413 13.6671 13.6705 14.0182 14.0190 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.7041 ( 5826 PWs) bands (ev): -37.9748 -37.9748 -37.9696 -37.9696 -37.9598 -37.9598 -17.0001 -17.0000 -16.9751 -16.9748 -16.9635 -16.9631 -16.5230 -16.5224 -16.5031 -16.5025 -16.4869 -16.4869 -16.4647 -16.4643 -16.4380 -16.4379 -16.4016 -16.4016 3.1536 3.1546 3.3354 3.3358 3.5420 3.5437 5.0800 5.0809 6.7262 6.7375 6.8954 6.9046 7.2070 7.2256 7.3052 7.3097 7.3574 7.3734 7.7155 7.7160 7.8184 7.8236 7.9096 7.9243 7.9614 7.9898 8.0436 8.0502 8.1042 8.1342 8.1840 8.1938 8.2349 8.2463 8.2732 8.2795 8.3162 8.3282 8.4394 8.4420 8.6534 8.6584 8.7556 8.7802 9.2768 9.2786 9.4515 9.4538 9.6392 9.6554 9.6597 9.6783 10.8692 10.8698 12.3293 12.3415 12.5758 12.5809 12.6055 12.6129 12.6874 12.6891 13.1536 13.1561 13.2088 13.2126 13.8172 13.8200 13.9392 13.9402 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 0.0000 0.0000 0.0000 0.0000 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 11.2687 ev ! total energy = -696.57599816 Ry Harris-Foulkes estimate = -696.57599817 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.16773421 Ry hartree contribution = 176.39791812 Ry xc contribution = -205.02350396 Ry ewald contribution = -444.78259564 Ry smearing contrib. (-TS) = -0.00008247 Ry convergence has been achieved in 15 iterations Writing output data file ScSiCu.save init_run : 12.33s CPU 22.82s WALL ( 1 calls) electrons : 313.78s CPU 319.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 7.00s WALL ( 1 calls) potinit : 0.47s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 269.06s CPU 272.75s WALL ( 15 calls) sum_band : 31.61s CPU 32.06s WALL ( 15 calls) v_of_rho : 0.40s CPU 0.89s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.38s CPU 0.61s WALL ( 16 calls) newd : 13.33s CPU 13.40s WALL ( 16 calls) mix_rho : 0.30s CPU 1.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.47s WALL ( 620 calls) cegterg : 260.29s CPU 263.74s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.87s CPU 4.99s WALL ( 300 calls) addusdens : 4.80s CPU 4.80s WALL ( 15 calls) Called by *egterg: h_psi : 110.00s CPU 112.16s WALL ( 1468 calls) s_psi : 21.54s CPU 21.66s WALL ( 1468 calls) g_psi : 0.22s CPU 0.19s WALL ( 1148 calls) cdiaghg : 92.56s CPU 92.51s WALL ( 1448 calls) cegterg:over : 18.40s CPU 18.25s WALL ( 1148 calls) cegterg:upda : 5.28s CPU 5.51s WALL ( 1148 calls) cegterg:last : 2.45s CPU 2.50s WALL ( 309 calls) Called by h_psi: h_psi:vloc : 72.37s CPU 73.30s WALL ( 1468 calls) h_psi:vnl : 37.47s CPU 38.58s WALL ( 1468 calls) add_vuspsi : 15.68s CPU 16.44s WALL ( 1468 calls) General routines calbec : 29.18s CPU 29.48s WALL ( 1768 calls) fft : 0.97s CPU 2.00s WALL ( 480 calls) ffts : 0.08s CPU 0.10s WALL ( 124 calls) fftw : 80.26s CPU 81.37s WALL ( 378036 calls) interpolate : 0.25s CPU 0.33s WALL ( 124 calls) Parallel routines fft_scatter : 49.10s CPU 49.47s WALL ( 378640 calls) PWSCF : 5m37.71s CPU 6m16.56s WALL This run was terminated on: 9:30:25 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=