Program PWSCF v.5.1.1 starts on 18Nov2015 at 8: 5:47 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 2685 961 146 Max 86 44 13 2688 984 149 Sum 4081 2077 583 128903 46665 7043 bravais-lattice index = 14 lattice parameter (alat) = 12.1434 a.u. unit-cell volume = 946.4903 (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)= 12.143379 celldm(2)= 1.000000 celldm(3)= 0.610333 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 0.610333 ) 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 1.638450 ) 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 0.2340643), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4681285), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7021928), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2340643), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4681285), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7021928), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2340643), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4681285), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7021928), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2340643), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4681285), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7021928), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2340643), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4681285), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7021928), 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: 128903 G-vectors FFT dimensions: ( 80, 80, 48) Smooth grid: 46665 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 ( 2687) G-vector shells 0.01 Mb ( 1336) 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= -0.000005 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 47.4 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 66.2 secs total energy = -696.08475197 Ry Harris-Foulkes estimate = -696.68249034 Ry estimated scf accuracy < 1.26644134 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.5 total cpu time spent up to now is 86.8 secs total energy = -696.47321879 Ry Harris-Foulkes estimate = -696.77613145 Ry estimated scf accuracy < 1.11953442 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 2.0 total cpu time spent up to now is 101.3 secs total energy = -696.53241967 Ry Harris-Foulkes estimate = -696.57522956 Ry estimated scf accuracy < 0.09691052 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 5.0 total cpu time spent up to now is 131.0 secs total energy = -696.56018323 Ry Harris-Foulkes estimate = -696.59635019 Ry estimated scf accuracy < 0.16806524 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.5 total cpu time spent up to now is 145.0 secs total energy = -696.56756084 Ry Harris-Foulkes estimate = -696.57227741 Ry estimated scf accuracy < 0.01605469 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 5.2 total cpu time spent up to now is 176.7 secs total energy = -696.57309272 Ry Harris-Foulkes estimate = -696.58027019 Ry estimated scf accuracy < 0.01680298 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 4.1 total cpu time spent up to now is 195.6 secs total energy = -696.57521957 Ry Harris-Foulkes estimate = -696.57616831 Ry estimated scf accuracy < 0.00394644 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-06, avg # of iterations = 5.5 total cpu time spent up to now is 216.9 secs total energy = -696.57587696 Ry Harris-Foulkes estimate = -696.57590579 Ry estimated scf accuracy < 0.00006293 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 5.5 total cpu time spent up to now is 247.6 secs total energy = -696.57595860 Ry Harris-Foulkes estimate = -696.57605443 Ry estimated scf accuracy < 0.00024003 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 4.5 total cpu time spent up to now is 271.5 secs total energy = -696.57599668 Ry Harris-Foulkes estimate = -696.57599707 Ry estimated scf accuracy < 0.00000173 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.5 total cpu time spent up to now is 290.6 secs total energy = -696.57599715 Ry Harris-Foulkes estimate = -696.57599711 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 4.2 total cpu time spent up to now is 309.2 secs total energy = -696.57599703 Ry Harris-Foulkes estimate = -696.57599720 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 4.7 total cpu time spent up to now is 332.2 secs total energy = -696.57599711 Ry Harris-Foulkes estimate = -696.57599714 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-11, avg # of iterations = 4.8 total cpu time spent up to now is 350.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5843 PWs) bands (ev): -37.9206 -37.9206 -37.8945 -37.8945 -37.8945 -37.8945 -16.9375 -16.9375 -16.9318 -16.9318 -16.8603 -16.8603 -16.4664 -16.4664 -16.4647 -16.4647 -16.4017 -16.4017 -16.3713 -16.3713 -16.3426 -16.3426 -16.2932 -16.2932 1.0801 1.0801 3.2421 3.2421 4.1401 4.1401 6.4799 6.4799 6.4897 6.4897 6.9328 6.9328 6.9465 6.9465 7.0076 7.0076 7.3275 7.3275 7.6519 7.6519 7.7156 7.7156 7.8481 7.8481 7.9401 7.9401 7.9726 7.9726 8.0936 8.0936 8.1121 8.1121 8.1479 8.1479 8.2160 8.2160 8.2585 8.2585 8.8105 8.8105 8.8371 8.8371 9.0769 9.0769 10.1642 10.1642 10.4740 10.4740 10.8261 10.8261 11.7818 11.7818 11.7869 11.7869 12.1195 12.1195 12.1282 12.1282 12.1310 12.1310 12.1376 12.1376 12.8428 12.8428 13.1832 13.1832 13.9439 13.9439 13.9566 13.9566 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 0.2341 ( 5813 PWs) bands (ev): -37.9202 -37.9202 -37.8942 -37.8942 -37.8942 -37.8942 -16.9382 -16.9382 -16.9331 -16.9325 -16.8635 -16.8635 -16.4665 -16.4665 -16.4655 -16.4655 -16.4069 -16.4061 -16.3755 -16.3755 -16.3465 -16.3465 -16.2932 -16.2932 1.2714 1.2714 3.3384 3.3384 4.1121 4.1121 6.6060 6.6084 6.6153 6.6153 6.8385 6.8385 7.0431 7.0690 7.0907 7.0907 7.3234 7.3234 7.6795 7.6795 7.6870 7.7429 7.8123 7.8822 7.8903 7.8903 7.9676 7.9676 8.0251 8.0798 8.0798 8.0930 8.1315 8.1315 8.2017 8.2017 8.2601 8.2624 8.9033 8.9033 8.9042 8.9275 9.0786 9.0786 9.2868 9.2868 10.0777 10.0777 11.2151 11.2151 11.2976 11.3058 11.3058 11.3140 11.9742 11.9742 11.9755 11.9764 12.1559 12.1559 12.6382 12.6422 12.6422 12.6431 13.6439 13.6439 13.6499 13.6590 13.7233 13.7233 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 0.9996 0.9996 0.8499 0.7556 0.7556 0.6281 0.0000 0.0000 0.0000 0.0000 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 0.4681 ( 5825 PWs) bands (ev): -37.9192 -37.9192 -37.8933 -37.8933 -37.8933 -37.8933 -16.9401 -16.9401 -16.9358 -16.9350 -16.8712 -16.8712 -16.4681 -16.4681 -16.4673 -16.4673 -16.4179 -16.4169 -16.3841 -16.3841 -16.3545 -16.3545 -16.2931 -16.2930 1.8140 1.8140 3.5143 3.5143 4.0486 4.0486 6.4554 6.4554 6.9106 6.9168 6.9249 6.9249 7.1474 7.1474 7.2395 7.2860 7.3240 7.3240 7.6785 7.6844 7.7746 7.7746 7.8133 7.8133 7.9344 7.9473 7.9473 7.9479 7.9839 8.0365 8.0365 8.0753 8.0753 8.0918 8.1245 8.1245 8.2581 8.2645 8.4236 8.4236 9.0744 9.0744 9.1586 9.1778 9.1844 9.1844 9.9052 9.9052 9.9960 9.9960 10.4023 10.4183 10.4183 10.4325 12.2040 12.2046 12.2056 12.2056 12.8790 12.8801 12.8901 12.8901 12.9177 12.9177 13.1551 13.1585 13.1585 13.1679 14.0847 14.0847 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 0.7022 ( 5806 PWs) bands (ev): -37.9184 -37.9184 -37.8927 -37.8927 -37.8927 -37.8927 -16.9418 -16.9418 -16.9379 -16.9375 -16.8777 -16.8777 -16.4706 -16.4706 -16.4685 -16.4685 -16.4263 -16.4259 -16.3902 -16.3902 -16.3600 -16.3600 -16.2928 -16.2927 2.5804 2.5804 3.3645 3.3645 3.9974 3.9974 6.1276 6.1276 6.7055 6.7055 7.1467 7.1556 7.1651 7.1651 7.3393 7.3598 7.4275 7.4275 7.6599 7.6860 7.7868 7.7868 7.8756 7.8756 7.9523 7.9523 7.9756 7.9756 8.0650 8.0758 8.1273 8.1273 8.1988 8.2474 8.2519 8.2519 8.2731 8.2837 8.3120 8.3120 9.0773 9.0773 9.1400 9.1400 9.5282 9.5304 9.5533 9.5533 9.5795 9.6035 9.6035 9.6131 9.7947 9.7947 12.2499 12.2505 12.2585 12.2585 12.7998 12.8009 12.8039 12.8039 12.9700 12.9760 12.9853 12.9853 13.5280 13.5280 14.3850 14.3850 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 ( 5808 PWs) bands (ev): -37.9184 -37.9184 -37.8967 -37.8967 -37.8946 -37.8946 -16.9358 -16.9327 -16.9275 -16.9240 -16.8651 -16.8648 -16.4666 -16.4607 -16.4586 -16.4509 -16.4009 -16.3999 -16.3766 -16.3766 -16.3466 -16.3444 -16.3048 -16.3033 1.2571 1.2571 3.0967 3.0971 3.8543 3.8550 6.1510 6.1524 6.3642 6.3661 6.9761 6.9771 7.0847 7.0875 7.2506 7.2578 7.3704 7.3715 7.6345 7.6519 7.6677 7.6815 7.8133 7.8291 7.9032 7.9150 8.0574 8.0656 8.1093 8.1287 8.1684 8.1880 8.2074 8.2090 8.2722 8.3012 8.3793 8.3889 8.7059 8.7580 9.1270 9.1391 9.5570 9.5627 10.1393 10.1413 10.4624 10.4649 10.6886 10.6954 11.3166 11.3231 11.4794 11.4913 11.5975 11.5990 12.0960 12.1051 12.1973 12.2054 12.3596 12.3605 13.4081 13.4087 13.6595 13.6606 13.8646 13.8653 13.9325 13.9347 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 0.5838 0.4644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2341 ( 5820 PWs) bands (ev): -37.9180 -37.9180 -37.8964 -37.8963 -37.8942 -37.8942 -16.9367 -16.9336 -16.9287 -16.9252 -16.8682 -16.8678 -16.4675 -16.4607 -16.4596 -16.4510 -16.4056 -16.4045 -16.3813 -16.3812 -16.3505 -16.3481 -16.3050 -16.3035 1.4430 1.4430 3.2041 3.2045 3.8679 3.8687 6.2703 6.2853 6.4552 6.4671 6.8561 6.8720 7.1419 7.1576 7.3188 7.3360 7.3794 7.3814 7.6495 7.6688 7.6829 7.6970 7.7819 7.8163 7.8685 7.8794 8.0383 8.0530 8.0815 8.1075 8.1409 8.1649 8.1727 8.2235 8.2508 8.2878 8.3816 8.3985 8.7223 8.7723 9.1695 9.1824 9.3930 9.4069 9.6060 9.6177 9.9951 9.9977 10.7121 10.7207 10.9942 11.0025 11.2300 11.2418 11.9300 11.9353 12.1750 12.1775 12.2064 12.2101 12.4686 12.4723 12.9244 12.9263 13.5317 13.5365 13.8348 13.8384 14.1830 14.1855 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 0.9988 0.9971 0.0000 0.0000 0.0000 0.0000 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 0.4681 ( 5816 PWs) bands (ev): -37.9170 -37.9170 -37.8955 -37.8955 -37.8934 -37.8934 -16.9389 -16.9358 -16.9314 -16.9280 -16.8753 -16.8749 -16.4698 -16.4632 -16.4604 -16.4518 -16.4159 -16.4148 -16.3910 -16.3906 -16.3582 -16.3555 -16.3050 -16.3036 1.9690 1.9692 3.4309 3.4313 3.8906 3.8912 6.1588 6.1678 6.7444 6.7571 6.8859 6.9160 7.1970 7.2187 7.3042 7.3072 7.4259 7.4803 7.6076 7.6488 7.7067 7.7308 7.8056 7.8583 7.8694 7.9347 7.9758 8.0152 8.0415 8.0634 8.0945 8.1073 8.1521 8.1962 8.2286 8.2706 8.3736 8.4001 8.5237 8.5431 8.7679 8.8063 9.3846 9.3928 9.5841 9.6040 9.7238 9.7591 9.8886 9.9175 10.3800 10.3912 10.5100 10.5174 12.1991 12.2018 12.3741 12.3775 12.5037 12.5083 12.7698 12.7732 12.9184 12.9235 13.1164 13.1222 13.5362 13.5419 14.2825 14.2853 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 0.7022 ( 5810 PWs) bands (ev): -37.9163 -37.9163 -37.8948 -37.8948 -37.8927 -37.8927 -16.9408 -16.9378 -16.9338 -16.9305 -16.8814 -16.8810 -16.4722 -16.4662 -16.4612 -16.4532 -16.4240 -16.4232 -16.3978 -16.3972 -16.3635 -16.3604 -16.3048 -16.3035 2.7062 2.7064 3.3919 3.3920 3.9006 3.9008 5.7550 5.7567 6.6921 6.6933 7.1634 7.1698 7.2140 7.2305 7.3267 7.3601 7.4209 7.5068 7.5153 7.5507 7.6758 7.6996 7.9380 7.9431 7.9683 7.9744 8.0433 8.0667 8.1584 8.1651 8.1927 8.2257 8.2490 8.2607 8.2626 8.2726 8.3016 8.3196 8.4604 8.5394 8.8125 8.8526 9.0079 9.0123 9.2485 9.2593 9.5297 9.5338 9.7683 9.7804 9.8646 9.8688 10.0326 10.0512 12.3059 12.3075 12.4467 12.4498 12.6128 12.6190 12.7805 12.7840 12.9753 12.9839 13.1098 13.1200 13.6665 13.6675 14.2002 14.2007 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 ( 5844 PWs) bands (ev): -37.9133 -37.9133 -37.9018 -37.9018 -37.8946 -37.8946 -16.9329 -16.9305 -16.9103 -16.9062 -16.8787 -16.8770 -16.4625 -16.4581 -16.4358 -16.4215 -16.4075 -16.3983 -16.3837 -16.3832 -16.3602 -16.3554 -16.3230 -16.3194 1.7275 1.7277 2.6084 2.6092 3.4844 3.4853 5.8508 5.8517 6.5344 6.5408 6.9539 6.9828 7.0338 7.0529 7.2895 7.2902 7.5417 7.5490 7.6292 7.6475 7.7366 7.7446 7.7859 7.8074 7.8876 7.8996 8.0505 8.0837 8.1167 8.1190 8.2292 8.2313 8.2568 8.2721 8.3120 8.3327 8.3884 8.4011 9.0828 9.0834 9.7998 9.8119 9.9863 9.9933 10.1078 10.1111 10.5487 10.5544 10.6359 10.6505 10.9110 10.9359 10.9890 10.9921 11.2435 11.2480 11.8276 11.8347 12.1018 12.1044 12.9080 12.9087 13.5054 13.5057 13.9567 13.9580 14.0374 14.0441 14.3422 14.3485 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 0.9967 0.9954 0.0000 0.0000 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 0.2341 ( 5828 PWs) bands (ev): -37.9129 -37.9129 -37.9014 -37.9014 -37.8942 -37.8942 -16.9339 -16.9315 -16.9118 -16.9078 -16.8811 -16.8795 -16.4630 -16.4579 -16.4374 -16.4217 -16.4107 -16.4013 -16.3892 -16.3886 -16.3638 -16.3582 -16.3241 -16.3204 1.8974 1.8977 2.7442 2.7451 3.5411 3.5428 5.9862 5.9977 6.5720 6.5780 6.8174 6.8201 7.0524 7.0884 7.3890 7.4116 7.5379 7.5520 7.6224 7.6786 7.6945 7.7581 7.7868 7.8130 7.8736 7.8943 8.0235 8.0430 8.0647 8.0956 8.2147 8.2176 8.2349 8.2596 8.3024 8.3201 8.3810 8.3988 9.0698 9.0743 9.5310 9.5524 9.7405 9.7465 9.8797 9.8994 10.1453 10.1549 10.3945 10.4140 10.6698 10.6788 10.9138 10.9355 11.7121 11.7139 12.0476 12.0571 12.2994 12.3022 12.6653 12.6676 13.1769 13.1796 13.5962 13.5986 14.0320 14.0357 14.4203 14.4278 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 0.4681 ( 5829 PWs) bands (ev): -37.9120 -37.9120 -37.9006 -37.9006 -37.8934 -37.8934 -16.9363 -16.9341 -16.9155 -16.9116 -16.8870 -16.8854 -16.4647 -16.4583 -16.4420 -16.4254 -16.4153 -16.4079 -16.4013 -16.4005 -16.3710 -16.3635 -16.3258 -16.3219 2.3758 2.3764 3.0890 3.0900 3.6588 3.6612 5.9069 5.9194 6.6056 6.6093 6.8703 6.9044 7.1344 7.1583 7.3865 7.4111 7.4916 7.5188 7.6583 7.7252 7.7566 7.7855 7.8167 7.8327 7.8656 7.9013 7.9687 7.9768 8.0425 8.0749 8.1812 8.1857 8.1993 8.2312 8.2808 8.2955 8.3674 8.3969 8.7022 8.7234 9.0672 9.0693 9.2443 9.2515 9.5502 9.5810 9.8656 9.8691 10.1073 10.1304 10.4259 10.4555 10.6101 10.6221 11.8952 11.9056 12.4475 12.4545 12.5646 12.5670 12.7029 12.7177 12.9462 12.9489 13.3060 13.3104 13.7498 13.7590 14.0677 14.0709 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 0.7022 ( 5818 PWs) bands (ev): -37.9112 -37.9112 -37.8999 -37.8999 -37.8927 -37.8927 -16.9384 -16.9362 -16.9186 -16.9150 -16.8920 -16.8905 -16.4667 -16.4594 -16.4462 -16.4317 -16.4166 -16.4135 -16.4101 -16.4093 -16.3756 -16.3668 -16.3265 -16.3226 3.0271 3.0279 3.3789 3.3793 3.6885 3.6903 5.3013 5.3034 6.7009 6.7105 7.0472 7.0489 7.1821 7.2029 7.3421 7.3584 7.4421 7.4710 7.6621 7.6892 7.8183 7.8328 7.8959 7.9333 8.0081 8.0306 8.0761 8.0857 8.1051 8.1411 8.2063 8.2122 8.2427 8.2625 8.2846 8.3021 8.3362 8.3554 8.3698 8.4056 8.7557 8.7605 8.9112 8.9434 9.3522 9.3653 9.5801 9.5973 9.7369 9.7491 9.9921 10.0042 10.5149 10.5246 12.2260 12.2387 12.5256 12.5359 12.6463 12.6535 12.8059 12.8137 13.0642 13.0685 13.3742 13.3801 13.8824 13.8894 13.9763 13.9789 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 ( 5840 PWs) bands (ev): -37.9146 -37.9146 -37.9005 -37.9005 -37.8946 -37.8946 -16.9315 -16.9315 -16.9136 -16.9136 -16.8741 -16.8741 -16.4608 -16.4608 -16.4375 -16.4375 -16.3993 -16.3993 -16.3834 -16.3834 -16.3519 -16.3519 -16.3195 -16.3195 1.5860 1.5860 2.8575 2.8575 3.4022 3.4022 6.1467 6.1467 6.3032 6.3032 6.9538 6.9538 7.0379 7.0379 7.3871 7.3871 7.4914 7.4914 7.6034 7.6034 7.7021 7.7021 7.7971 7.7971 7.8842 7.8842 8.1313 8.1313 8.1782 8.1782 8.2381 8.2381 8.3017 8.3017 8.3220 8.3220 8.4193 8.4193 8.6480 8.6480 9.7274 9.7274 10.1583 10.1583 10.2416 10.2416 10.2841 10.2841 10.4582 10.4582 11.1209 11.1209 11.1628 11.1628 11.2636 11.2636 12.0092 12.0092 12.0232 12.0232 12.7578 12.7578 13.7535 13.7535 13.7927 13.7927 14.0392 14.0392 14.1598 14.1598 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 0.9857 0.9857 0.0000 0.0000 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 0.2341 ( 5842 PWs) bands (ev): -37.9142 -37.9142 -37.9002 -37.9002 -37.8942 -37.8942 -16.9326 -16.9324 -16.9152 -16.9148 -16.8768 -16.8767 -16.4614 -16.4608 -16.4385 -16.4383 -16.4027 -16.4025 -16.3890 -16.3889 -16.3553 -16.3551 -16.3203 -16.3203 1.7610 1.7612 2.9801 2.9801 3.4692 3.4695 6.1942 6.2005 6.4105 6.4139 6.8385 6.8494 7.0798 7.0954 7.4257 7.4284 7.5215 7.5482 7.6090 7.6197 7.6921 7.7074 7.7458 7.8126 7.8384 7.8758 8.0789 8.0964 8.1525 8.1701 8.2070 8.2363 8.2825 8.2862 8.3148 8.3205 8.4489 8.4537 8.6409 8.6417 9.4324 9.4507 9.7670 9.7731 9.8942 9.8993 10.2725 10.2845 10.3305 10.3388 10.5698 10.5845 11.1058 11.1167 11.7457 11.7542 12.1415 12.1427 12.2206 12.2231 12.6020 12.6022 13.3983 13.3996 13.4139 13.4169 13.9259 13.9304 14.4607 14.4629 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 0.4681 ( 5820 PWs) bands (ev): -37.9132 -37.9132 -37.8993 -37.8993 -37.8934 -37.8934 -16.9351 -16.9348 -16.9186 -16.9182 -16.8831 -16.8829 -16.4629 -16.4622 -16.4415 -16.4410 -16.4099 -16.4093 -16.4009 -16.4008 -16.3618 -16.3616 -16.3213 -16.3212 2.2544 2.2548 3.2737 3.2738 3.6204 3.6208 5.9112 5.9159 6.7042 6.7044 6.8421 6.8590 7.1853 7.2076 7.3732 7.3810 7.5160 7.5828 7.6517 7.6677 7.6842 7.7135 7.7784 7.8466 7.8592 7.8892 7.9952 8.0094 8.1277 8.1356 8.1685 8.2114 8.2571 8.2591 8.2970 8.3167 8.5360 8.5449 8.6249 8.6325 8.6697 8.6873 9.2890 9.3113 9.4292 9.4353 9.9127 9.9347 10.2147 10.2460 10.4054 10.4125 10.5100 10.5285 12.0847 12.0888 12.4282 12.4287 12.5612 12.5626 12.5792 12.5793 13.1063 13.1114 13.1854 13.1867 13.6311 13.6378 14.1649 14.1740 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 0.7022 ( 5802 PWs) bands (ev): -37.9125 -37.9125 -37.8986 -37.8986 -37.8927 -37.8927 -16.9372 -16.9370 -16.9214 -16.9212 -16.8883 -16.8882 -16.4646 -16.4643 -16.4446 -16.4443 -16.4148 -16.4146 -16.4097 -16.4096 -16.3660 -16.3658 -16.3216 -16.3215 2.9320 2.9326 3.4131 3.4136 3.7413 3.7415 5.3451 5.3459 6.7101 6.7132 7.0435 7.0547 7.2738 7.2870 7.3586 7.3623 7.3819 7.4165 7.6346 7.6349 7.7487 7.7509 7.9123 7.9316 8.0122 8.0315 8.1143 8.1223 8.1896 8.1988 8.2181 8.2462 8.2722 8.2854 8.3006 8.3139 8.3457 8.3545 8.6177 8.6325 8.7390 8.7511 8.8230 8.8368 8.9519 8.9617 9.5572 9.5589 9.8098 9.8205 9.9659 9.9756 10.5601 10.5629 12.3235 12.3249 12.5691 12.5738 12.6564 12.6583 12.6715 12.6769 13.1165 13.1198 13.2049 13.2049 13.8140 13.8174 14.0461 14.0524 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 ( 5840 PWs) bands (ev): -37.9102 -37.9102 -37.9049 -37.9049 -37.8946 -37.8946 -16.9294 -16.9294 -16.9000 -16.9000 -16.8861 -16.8861 -16.4574 -16.4574 -16.4232 -16.4232 -16.4061 -16.4061 -16.3776 -16.3776 -16.3630 -16.3630 -16.3296 -16.3296 1.9794 1.9794 2.5393 2.5393 3.0966 3.0966 6.1272 6.1272 6.5512 6.5512 6.7105 6.7105 7.0443 7.0443 7.4017 7.4017 7.5327 7.5327 7.5781 7.5781 7.7721 7.7721 7.8297 7.8297 7.9612 7.9612 8.1006 8.1006 8.1459 8.1459 8.2699 8.2699 8.2925 8.2925 8.3610 8.3610 8.4338 8.4338 9.0352 9.0352 9.1741 9.1741 10.2122 10.2122 10.5165 10.5165 10.6590 10.6590 10.7694 10.7694 10.8967 10.8967 10.9890 10.9890 11.4391 11.4391 11.4618 11.4618 11.9545 11.9545 13.3271 13.3271 13.3692 13.3692 13.8384 13.8384 14.2542 14.2542 14.2889 14.2889 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 0.2341 ( 5832 PWs) bands (ev): -37.9098 -37.9098 -37.9045 -37.9045 -37.8943 -37.8943 -16.9306 -16.9304 -16.9021 -16.9015 -16.8885 -16.8879 -16.4578 -16.4569 -16.4261 -16.4254 -16.4088 -16.4086 -16.3825 -16.3822 -16.3657 -16.3657 -16.3312 -16.3310 2.1400 2.1403 2.6767 2.6771 3.1927 3.1937 6.1809 6.1915 6.6041 6.6076 6.6460 6.6563 7.0324 7.0539 7.4543 7.4750 7.5293 7.5413 7.5996 7.6119 7.7267 7.7607 7.8086 7.8314 7.9506 7.9577 8.0593 8.0827 8.1176 8.1337 8.2417 8.2559 8.2736 8.2819 8.3478 8.3559 8.4358 8.4399 9.0371 9.0418 9.1587 9.1656 9.7611 9.7632 9.8715 9.8891 10.1252 10.1338 10.6292 10.6409 10.8677 10.8781 11.0442 11.0449 11.6603 11.6687 11.8093 11.8236 12.2021 12.2024 13.0529 13.0545 13.1328 13.1352 13.6357 13.6395 14.0848 14.0853 14.4299 14.4313 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 0.4681 ( 5813 PWs) bands (ev): -37.9089 -37.9089 -37.9036 -37.9036 -37.8934 -37.8934 -16.9333 -16.9330 -16.9064 -16.9057 -16.8938 -16.8930 -16.4583 -16.4570 -16.4328 -16.4318 -16.4156 -16.4154 -16.3925 -16.3919 -16.3701 -16.3700 -16.3338 -16.3336 2.5937 2.5943 3.0276 3.0283 3.4201 3.4219 5.8198 5.8248 6.6816 6.6924 6.8093 6.8331 7.1396 7.1628 7.4489 7.4568 7.4863 7.5201 7.6914 7.6970 7.7346 7.8031 7.8211 7.8228 7.9543 7.9589 8.0151 8.0250 8.0930 8.1088 8.1980 8.2219 8.2436 8.2527 8.3252 8.3383 8.4484 8.4493 8.7976 8.8214 9.0318 9.0363 9.1487 9.1763 9.3198 9.3282 9.5456 9.5526 10.2242 10.2433 10.3665 10.3931 11.0070 11.0087 11.9995 12.0101 12.3206 12.3333 12.5547 12.5552 12.7778 12.7808 13.1132 13.1186 13.3982 13.4038 13.7307 13.7341 14.0772 14.0779 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 0.7022 ( 5792 PWs) bands (ev): -37.9082 -37.9082 -37.9029 -37.9029 -37.8928 -37.8928 -16.9355 -16.9353 -16.9099 -16.9095 -16.8980 -16.8977 -16.4589 -16.4583 -16.4384 -16.4379 -16.4220 -16.4220 -16.3993 -16.3989 -16.3721 -16.3721 -16.3351 -16.3350 3.1921 3.1931 3.3739 3.3742 3.5819 3.5837 5.1123 5.1132 6.7661 6.7774 6.9354 6.9447 7.2435 7.2622 7.3427 7.3473 7.3955 7.4114 7.7588 7.7597 7.8595 7.8644 7.9510 7.9658 8.0041 8.0323 8.0860 8.0925 8.1479 8.1779 8.2262 8.2362 8.2773 8.2886 8.3162 8.3233 8.3577 8.3689 8.4859 8.4884 8.7004 8.7057 8.8045 8.8283 9.3288 9.3305 9.5040 9.5062 9.6869 9.7029 9.7074 9.7259 10.9338 10.9344 12.3899 12.4022 12.6399 12.6450 12.6657 12.6731 12.7460 12.7477 13.2134 13.2160 13.2695 13.2732 13.8815 13.8843 13.9939 13.9950 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 11.3212 ev ! total energy = -696.57599712 Ry Harris-Foulkes estimate = -696.57599713 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.32446674 Ry hartree contribution = 176.13339805 Ry xc contribution = -205.04296115 Ry ewald contribution = -445.34188609 Ry smearing contrib. (-TS) = -0.00008119 Ry convergence has been achieved in 14 iterations Writing output data file ScSiCu.save init_run : 10.60s CPU 22.36s WALL ( 1 calls) electrons : 298.12s CPU 303.57s WALL ( 1 calls) Called by init_run: wfcinit : 5.83s CPU 7.54s WALL ( 1 calls) potinit : 0.51s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 255.35s CPU 258.95s WALL ( 14 calls) sum_band : 30.18s CPU 30.49s WALL ( 14 calls) v_of_rho : 0.34s CPU 1.13s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.33s CPU 0.72s WALL ( 15 calls) newd : 12.73s CPU 12.82s WALL ( 15 calls) mix_rho : 0.44s CPU 1.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.53s WALL ( 580 calls) cegterg : 247.20s CPU 250.60s WALL ( 280 calls) Called by sum_band: sum_band:bec : 4.64s CPU 4.78s WALL ( 280 calls) addusdens : 4.53s CPU 4.53s WALL ( 14 calls) Called by *egterg: h_psi : 103.87s CPU 105.82s WALL ( 1437 calls) s_psi : 20.28s CPU 20.33s WALL ( 1437 calls) g_psi : 0.16s CPU 0.21s WALL ( 1137 calls) cdiaghg : 89.25s CPU 89.79s WALL ( 1417 calls) cegterg:over : 16.87s CPU 16.62s WALL ( 1137 calls) cegterg:upda : 5.10s CPU 5.30s WALL ( 1137 calls) cegterg:last : 2.41s CPU 2.48s WALL ( 291 calls) Called by h_psi: h_psi:vloc : 68.16s CPU 68.95s WALL ( 1437 calls) h_psi:vnl : 35.57s CPU 36.66s WALL ( 1437 calls) add_vuspsi : 15.23s CPU 15.92s WALL ( 1437 calls) General routines calbec : 27.37s CPU 27.64s WALL ( 1717 calls) fft : 0.78s CPU 1.89s WALL ( 449 calls) ffts : 0.11s CPU 0.12s WALL ( 116 calls) fftw : 75.93s CPU 76.68s WALL ( 353352 calls) interpolate : 0.26s CPU 0.26s WALL ( 116 calls) Parallel routines fft_scatter : 46.55s CPU 46.79s WALL ( 353917 calls) PWSCF : 5m20.09s CPU 6m 5.62s WALL This run was terminated on: 8:11:51 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=