Program PWSCF v.5.1.1 starts on 19Oct2015 at 8:25:31 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 38 18 5 2162 713 109 Max 40 19 6 2167 727 118 Sum 1843 889 253 103879 34607 5359 bravais-lattice index = 14 lattice parameter (alat) = 7.9595 a.u. unit-cell volume = 705.3495 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 424.0000 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)= 7.959526 celldm(2)= 1.000000 celldm(3)= 1.615147 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 1.615147 ) 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 0.619139 ) 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 Au read from file: /home/autes/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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) Au 11.00 196.96660 Au( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1547847), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3095693), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1547847), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3095693), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1547847), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3095693), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1547847), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3095693), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1547847), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3095693), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1547847), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3095693), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1547847), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3095693), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1547847), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3095693), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 103879 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 34607 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 186, 62) NL pseudopotentials 0.29 Mb ( 93, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2166) G-vector shells 0.01 Mb ( 967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 186, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99355, renormalised to 52.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 47.7 secs per-process dynamical memory: 49.0 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 59.2 secs total energy = -388.87245994 Ry Harris-Foulkes estimate = -389.30859854 Ry estimated scf accuracy < 0.97278977 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.7 secs total energy = -389.10059152 Ry Harris-Foulkes estimate = -389.18053353 Ry estimated scf accuracy < 0.23748328 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 4.6 total cpu time spent up to now is 81.8 secs total energy = -389.13854823 Ry Harris-Foulkes estimate = -389.15698289 Ry estimated scf accuracy < 0.06774947 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.4 total cpu time spent up to now is 91.8 secs total energy = -389.14269389 Ry Harris-Foulkes estimate = -389.14850439 Ry estimated scf accuracy < 0.01623459 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 7.8 total cpu time spent up to now is 112.6 secs total energy = -389.14545363 Ry Harris-Foulkes estimate = -389.15044679 Ry estimated scf accuracy < 0.00987688 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 7.2 total cpu time spent up to now is 127.2 secs total energy = -389.14815236 Ry Harris-Foulkes estimate = -389.14956384 Ry estimated scf accuracy < 0.00543668 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.7 total cpu time spent up to now is 135.3 secs total energy = -389.14774315 Ry Harris-Foulkes estimate = -389.14848277 Ry estimated scf accuracy < 0.00132507 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 7.0 total cpu time spent up to now is 153.9 secs total energy = -389.14842481 Ry Harris-Foulkes estimate = -389.14909336 Ry estimated scf accuracy < 0.00217098 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 2.6 total cpu time spent up to now is 161.9 secs total energy = -389.14845721 Ry Harris-Foulkes estimate = -389.14852958 Ry estimated scf accuracy < 0.00064605 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.4 total cpu time spent up to now is 172.5 secs total energy = -389.14857393 Ry Harris-Foulkes estimate = -389.14859051 Ry estimated scf accuracy < 0.00008209 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 5.8 total cpu time spent up to now is 184.4 secs total energy = -389.14860139 Ry Harris-Foulkes estimate = -389.14859915 Ry estimated scf accuracy < 0.00001087 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.6 total cpu time spent up to now is 195.1 secs total energy = -389.14860306 Ry Harris-Foulkes estimate = -389.14860345 Ry estimated scf accuracy < 0.00001462 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.2 total cpu time spent up to now is 204.0 secs total energy = -389.14860190 Ry Harris-Foulkes estimate = -389.14860459 Ry estimated scf accuracy < 0.00002019 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 211.0 secs total energy = -389.14860160 Ry Harris-Foulkes estimate = -389.14860223 Ry estimated scf accuracy < 0.00001335 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 218.0 secs total energy = -389.14860299 Ry Harris-Foulkes estimate = -389.14860174 Ry estimated scf accuracy < 0.00001126 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 225.0 secs total energy = -389.14859701 Ry Harris-Foulkes estimate = -389.14860311 Ry estimated scf accuracy < 0.00001448 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 5.2 total cpu time spent up to now is 235.8 secs total energy = -389.14859994 Ry Harris-Foulkes estimate = -389.14859996 Ry estimated scf accuracy < 0.00000013 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.9 total cpu time spent up to now is 252.1 secs total energy = -389.14860067 Ry Harris-Foulkes estimate = -389.14860029 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.5 total cpu time spent up to now is 268.7 secs total energy = -389.14860069 Ry Harris-Foulkes estimate = -389.14860114 Ry estimated scf accuracy < 0.00000404 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.2 total cpu time spent up to now is 280.3 secs total energy = -389.14860185 Ry Harris-Foulkes estimate = -389.14860074 Ry estimated scf accuracy < 0.00000232 Ry iteration # 21 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.7 total cpu time spent up to now is 297.8 secs total energy = -389.14860100 Ry Harris-Foulkes estimate = -389.14860223 Ry estimated scf accuracy < 0.00000915 Ry iteration # 22 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.3 total cpu time spent up to now is 312.4 secs total energy = -389.14860059 Ry Harris-Foulkes estimate = -389.14860115 Ry estimated scf accuracy < 0.00000429 Ry iteration # 23 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.4 total cpu time spent up to now is 326.3 secs total energy = -389.14860040 Ry Harris-Foulkes estimate = -389.14860067 Ry estimated scf accuracy < 0.00000205 Ry iteration # 24 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.4 total cpu time spent up to now is 337.7 secs total energy = -389.14860011 Ry Harris-Foulkes estimate = -389.14860043 Ry estimated scf accuracy < 0.00000099 Ry iteration # 25 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 5.0 total cpu time spent up to now is 352.5 secs total energy = -389.14860024 Ry Harris-Foulkes estimate = -389.14860024 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 359.5 secs total energy = -389.14860023 Ry Harris-Foulkes estimate = -389.14860024 Ry estimated scf accuracy < 0.00000004 Ry iteration # 27 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-11, avg # of iterations = 4.0 total cpu time spent up to now is 369.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4283 PWs) bands (ev): -36.9124 -36.9124 -36.7001 -36.7001 -15.8911 -15.8911 -15.6978 -15.6978 -15.3963 -15.3963 -15.3690 -15.3690 -15.1896 -15.1896 -15.1763 -15.1763 1.9116 1.9116 3.6835 3.6835 5.8218 5.8218 5.8818 5.8818 6.2594 6.2594 6.5329 6.5329 6.8976 6.8976 7.0187 7.0187 7.3136 7.3136 7.5040 7.5040 8.0479 8.0479 8.4396 8.4396 9.4589 9.4589 11.6626 11.6626 11.7870 11.7870 12.5114 12.5114 13.7460 13.7460 13.7578 13.7578 14.2749 14.2749 14.4519 14.4519 14.4521 14.4521 14.7055 14.7055 15.1454 15.1454 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 0.0000 0.0000 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 0.1548 ( 4325 PWs) bands (ev): -36.9123 -36.9123 -36.7002 -36.7002 -15.8889 -15.8889 -15.6965 -15.6965 -15.3934 -15.3934 -15.3688 -15.3688 -15.1899 -15.1899 -15.1837 -15.1837 2.0713 2.0713 3.3618 3.3618 5.7852 5.8300 5.8822 5.9157 6.3549 6.3549 6.5070 6.5070 6.9211 6.9211 6.9774 6.9774 7.4886 7.4886 7.5026 7.6343 8.0154 8.0154 8.2486 8.4121 9.8136 9.8136 11.8576 11.8576 11.9382 12.0808 12.2688 12.2688 13.3139 13.3139 13.6757 13.6908 13.8218 14.0054 14.1380 14.1380 14.1939 14.1939 14.6724 14.6724 14.7439 14.7501 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 0.9948 0.9948 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 0.0000-0.3096 ( 4326 PWs) bands (ev): -36.9122 -36.9122 -36.7003 -36.7003 -15.8865 -15.8865 -15.6950 -15.6950 -15.3901 -15.3901 -15.3687 -15.3687 -15.1914 -15.1914 -15.1902 -15.1902 2.3429 2.3429 2.9491 2.9491 5.7912 5.7912 5.9181 5.9181 6.4693 6.4693 6.4861 6.4861 6.9262 6.9262 6.9553 6.9553 7.5653 7.5653 7.6377 7.6377 7.9871 7.9871 8.2183 8.2183 10.9067 10.9067 11.0691 11.0691 12.2109 12.2109 12.3435 12.3435 12.7812 12.7812 13.2119 13.2119 13.9257 13.9257 14.1421 14.1421 14.1840 14.1840 14.5843 14.5843 14.5990 14.5990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4333 PWs) bands (ev): -36.9122 -36.9122 -36.6998 -36.6998 -15.8922 -15.8922 -15.6998 -15.6998 -15.3969 -15.3969 -15.3720 -15.3720 -15.1936 -15.1936 -15.1770 -15.1770 2.1323 2.1323 3.8085 3.8085 5.8439 5.8439 5.9159 5.9159 6.2689 6.2689 6.4442 6.4442 6.9796 6.9796 7.0009 7.0009 7.2641 7.2641 7.9146 7.9146 8.0675 8.0675 8.4016 8.4016 9.4611 9.4611 10.8709 10.8709 11.6572 11.6572 12.4603 12.4603 12.7708 12.7708 13.0618 13.0618 13.7451 13.7451 14.3208 14.3208 14.4168 14.4168 14.9329 14.9329 15.2726 15.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1548 ( 4321 PWs) bands (ev): -36.9121 -36.9121 -36.6999 -36.6999 -15.8899 -15.8899 -15.6984 -15.6984 -15.3939 -15.3938 -15.3718 -15.3718 -15.1939 -15.1939 -15.1842 -15.1841 2.2790 2.2792 3.5190 3.5211 5.8482 5.8504 5.9205 5.9217 6.3629 6.3657 6.4777 6.4855 6.9739 6.9771 6.9848 6.9905 7.3488 7.4353 7.8044 7.8106 8.0452 8.0474 8.2633 8.3781 9.8446 9.8449 11.0265 11.0657 11.7888 11.8470 12.0105 12.0729 12.5692 12.6531 12.8596 12.8940 13.8595 13.8869 14.0616 14.0676 14.3298 14.3836 14.6972 14.7028 15.0766 15.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3096 ( 4316 PWs) bands (ev): -36.9120 -36.9120 -36.7000 -36.7000 -15.8876 -15.8876 -15.6970 -15.6970 -15.3906 -15.3906 -15.3715 -15.3715 -15.1946 -15.1946 -15.1912 -15.1912 2.5174 2.5174 3.1576 3.1576 5.8460 5.8460 5.9336 5.9336 6.4568 6.4568 6.5252 6.5252 6.9668 6.9668 6.9799 6.9799 7.5794 7.5794 7.6361 7.6361 8.0166 8.0166 8.2098 8.2098 10.6323 10.6323 11.0625 11.0625 11.7713 11.7713 11.8646 11.8646 12.1883 12.1883 12.5384 12.5384 13.9844 13.9844 14.1578 14.1578 14.4057 14.4057 14.4336 14.4336 14.8924 14.8924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4326 PWs) bands (ev): -36.9116 -36.9116 -36.6992 -36.6992 -15.8945 -15.8945 -15.7043 -15.7043 -15.3984 -15.3984 -15.3782 -15.3782 -15.2025 -15.2025 -15.1780 -15.1780 2.7079 2.7079 4.1296 4.1296 5.7570 5.7570 6.0981 6.0981 6.3031 6.3031 6.4445 6.4445 7.0162 7.0162 7.2056 7.2056 7.3528 7.3528 7.9737 7.9737 8.2809 8.2809 8.6051 8.6051 9.4130 9.4130 9.6821 9.6821 10.8249 10.8249 11.4223 11.4223 11.8165 11.8165 12.1729 12.1729 13.4514 13.4514 14.0386 14.0386 14.5523 14.5523 14.9800 14.9800 15.1758 15.1758 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1548 ( 4327 PWs) bands (ev): -36.9115 -36.9115 -36.6993 -36.6993 -15.8925 -15.8924 -15.7029 -15.7029 -15.3956 -15.3954 -15.3778 -15.3777 -15.2031 -15.2030 -15.1848 -15.1847 2.8161 2.8170 3.9246 3.9315 5.8349 5.8433 6.0802 6.0918 6.3543 6.3612 6.5124 6.5149 7.0238 7.0347 7.1678 7.1901 7.3710 7.4629 7.8466 7.9125 8.0960 8.2065 8.4375 8.5095 9.3257 9.3453 10.2147 10.2956 10.4375 10.5342 11.4711 11.5281 11.7631 11.7880 12.2475 12.3740 13.6277 13.6543 13.7903 13.8257 14.4189 14.4303 14.9067 14.9153 15.1636 15.2392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3096 ( 4324 PWs) bands (ev): -36.9115 -36.9115 -36.6994 -36.6994 -15.8903 -15.8903 -15.7014 -15.7014 -15.3924 -15.3924 -15.3772 -15.3772 -15.2040 -15.2040 -15.1914 -15.1914 2.9709 2.9709 3.6911 3.6911 5.9566 5.9566 6.0247 6.0247 6.4179 6.4179 6.6025 6.6025 7.0476 7.0476 7.1260 7.1260 7.5580 7.5580 7.7008 7.7008 8.1009 8.1009 8.2464 8.2464 9.6100 9.6100 9.8998 9.8998 11.1098 11.1098 11.6212 11.6212 11.7096 11.7096 11.8976 11.8976 13.8147 13.8147 13.9170 13.9170 14.3142 14.3142 14.8313 14.8313 15.0802 15.0802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4350 PWs) bands (ev): -36.9112 -36.9112 -36.6987 -36.6987 -15.8965 -15.8965 -15.7081 -15.7081 -15.4002 -15.4002 -15.3825 -15.3825 -15.2097 -15.2097 -15.1786 -15.1786 3.2899 3.2899 4.4388 4.4388 5.7626 5.7626 6.2534 6.2534 6.4233 6.4233 6.6011 6.6011 6.9963 6.9963 7.2883 7.2883 7.4738 7.4738 7.9869 7.9869 8.0855 8.0855 8.2692 8.2692 9.0373 9.0373 9.6767 9.6767 10.0381 10.0381 10.9758 10.9758 11.1686 11.1686 11.6083 11.6083 13.4254 13.4254 13.9372 13.9372 14.6188 14.6188 14.6593 14.6593 15.0632 15.0632 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 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1548 ( 4342 PWs) bands (ev): -36.9111 -36.9111 -36.6988 -36.6988 -15.8946 -15.8944 -15.7067 -15.7066 -15.3978 -15.3974 -15.3817 -15.3817 -15.2105 -15.2104 -15.1852 -15.1850 3.3522 3.3541 4.3135 4.3211 5.8660 5.9057 6.3349 6.3414 6.4052 6.4401 6.6329 6.6386 6.9805 6.9905 7.2072 7.2964 7.5099 7.5161 7.9046 7.9416 8.0667 8.1509 8.2143 8.3106 8.8069 8.8186 9.1209 9.2284 10.1871 10.3753 10.9991 11.0285 11.1541 11.1563 12.1382 12.3281 13.4901 13.5461 13.7632 13.8103 14.5605 14.5608 14.7629 14.7985 15.0062 15.0136 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3096 ( 4340 PWs) bands (ev): -36.9110 -36.9110 -36.6989 -36.6989 -15.8926 -15.8926 -15.7051 -15.7051 -15.3950 -15.3950 -15.3807 -15.3807 -15.2115 -15.2115 -15.1916 -15.1916 3.4321 3.4321 4.1859 4.1859 6.0227 6.0227 6.3764 6.3764 6.4531 6.4531 6.7322 6.7322 6.9702 6.9702 7.1666 7.1666 7.6056 7.6056 7.8168 7.8168 8.1413 8.1413 8.3063 8.3063 8.3791 8.3791 8.9558 8.9558 10.5982 10.5982 11.0560 11.0560 11.1314 11.1314 12.4558 12.4558 13.6529 13.6529 13.9474 13.9474 14.5069 14.5069 14.9266 14.9266 14.9390 14.9390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4327 PWs) bands (ev): -36.9118 -36.9118 -36.6994 -36.6994 -15.8939 -15.8938 -15.7033 -15.7028 -15.3979 -15.3977 -15.3767 -15.3766 -15.2005 -15.1992 -15.1780 -15.1778 2.5317 2.5332 4.0294 4.0476 5.7908 5.8006 6.0044 6.0678 6.2160 6.3237 6.4215 6.4479 6.9180 7.0891 7.1043 7.2247 7.2511 7.3426 7.9556 8.0115 8.2837 8.3125 8.4644 8.5574 9.4225 9.4635 10.0293 10.1406 10.9323 11.0711 11.3081 11.3486 12.0455 12.3983 12.5888 12.6873 13.4200 13.4507 14.1406 14.1533 14.3289 14.3636 14.9017 14.9116 15.2257 15.2265 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 0.0728 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1548 ( 4336 PWs) bands (ev): -36.9117 -36.9117 -36.6995 -36.6995 -15.8918 -15.8917 -15.7020 -15.7013 -15.3950 -15.3947 -15.3764 -15.3763 -15.2010 -15.1997 -15.1850 -15.1847 2.6529 2.6547 3.8014 3.8167 5.8470 5.8583 5.9879 6.0458 6.3257 6.3932 6.4883 6.5056 6.9448 7.0809 7.0971 7.1642 7.3320 7.4488 7.8362 7.9335 8.0497 8.2144 8.3828 8.4221 9.6271 9.6860 10.4000 10.4872 10.7213 10.8841 11.2518 11.5730 11.8569 12.2189 12.4380 12.6487 13.6122 13.6826 13.8599 13.9335 14.4660 14.5027 14.6300 14.6989 15.2962 15.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3096 ( 4346 PWs) bands (ev): -36.9116 -36.9116 -36.6996 -36.6996 -15.8897 -15.8896 -15.7006 -15.6998 -15.3919 -15.3915 -15.3761 -15.3759 -15.2017 -15.2006 -15.1918 -15.1917 2.8331 2.8346 3.5280 3.5385 5.9247 5.9334 5.9642 5.9844 6.4329 6.4462 6.5660 6.5907 7.0095 7.0439 7.0800 7.0951 7.5535 7.5588 7.6732 7.6798 8.0530 8.0912 8.2287 8.2293 9.8909 9.9842 10.3630 10.5110 11.2004 11.2856 11.3886 11.4655 11.6994 11.8533 12.0439 12.1836 13.9135 13.9835 14.0345 14.0709 14.1506 14.2015 14.5083 14.6572 15.1554 15.2102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4332 PWs) bands (ev): -36.9113 -36.9112 -36.6988 -36.6988 -15.8960 -15.8960 -15.7077 -15.7065 -15.3993 -15.3990 -15.3822 -15.3820 -15.2092 -15.2061 -15.1792 -15.1787 3.1227 3.1337 4.3698 4.4218 5.7831 5.8165 6.1581 6.1993 6.2518 6.4013 6.4739 6.5601 6.9894 7.1384 7.2425 7.3087 7.4642 7.4871 7.9317 8.0319 8.1736 8.1916 8.4578 8.5754 9.1608 9.2364 9.5421 9.5563 10.0364 10.1747 10.5486 10.7914 11.1516 11.5202 12.0065 12.0079 13.4440 13.5266 14.0374 14.0660 14.2771 14.2973 15.0053 15.0203 15.0460 15.0766 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 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1548 ( 4344 PWs) bands (ev): -36.9112 -36.9112 -36.6989 -36.6989 -15.8941 -15.8939 -15.7065 -15.7050 -15.3967 -15.3961 -15.3818 -15.3815 -15.2096 -15.2068 -15.1860 -15.1855 3.2028 3.2131 4.2197 4.2703 5.8808 5.9289 6.1583 6.2203 6.3195 6.4523 6.5379 6.5930 6.9896 7.1241 7.2490 7.3236 7.4678 7.5047 7.8302 7.9327 8.0513 8.1754 8.5203 8.6974 8.7844 8.8683 9.4423 9.5829 10.0376 10.2073 10.8995 11.0293 11.0915 11.3712 12.1908 12.4425 13.5121 13.5836 13.8034 13.9036 14.4133 14.4630 14.7030 14.7685 15.0381 15.0686 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3096 ( 4354 PWs) bands (ev): -36.9111 -36.9111 -36.6990 -36.6990 -15.8922 -15.8920 -15.7052 -15.7034 -15.3939 -15.3931 -15.3812 -15.3807 -15.2103 -15.2077 -15.1927 -15.1923 3.3079 3.3156 4.0529 4.1018 6.0415 6.0471 6.1088 6.2264 6.4041 6.4264 6.6384 6.6982 7.0412 7.0545 7.2310 7.2968 7.5604 7.5653 7.7137 7.7521 8.0529 8.1354 8.3405 8.3659 8.8968 8.8976 9.1629 9.2698 10.5147 10.6482 10.7856 11.0160 11.2607 11.2705 12.3421 12.3457 13.7053 13.7218 13.8593 13.9286 14.2820 14.2999 14.9012 14.9496 15.0096 15.0262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4361 PWs) bands (ev): -36.9111 -36.9110 -36.6986 -36.6985 -15.8970 -15.8970 -15.7098 -15.7083 -15.4002 -15.3997 -15.3845 -15.3844 -15.2130 -15.2093 -15.1797 -15.1792 3.4252 3.4487 4.5546 4.6276 5.8797 5.9385 6.2749 6.3444 6.3581 6.4356 6.5859 6.6581 6.9384 6.9577 7.2069 7.2674 7.4913 7.6350 7.7394 7.9835 8.1094 8.1216 8.1647 8.2111 8.8630 9.0088 9.5080 9.5838 9.8310 9.9782 10.6630 10.7029 10.8935 11.0748 11.5982 11.6378 13.5163 13.5883 14.0431 14.0750 14.2481 14.2731 14.9089 14.9526 15.0392 15.0945 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1548 ( 4345 PWs) bands (ev): -36.9110 -36.9109 -36.6986 -36.6986 -15.8951 -15.8949 -15.7085 -15.7066 -15.3977 -15.3969 -15.3839 -15.3836 -15.2135 -15.2099 -15.1864 -15.1858 3.4867 3.5070 4.4304 4.5078 5.9709 6.0654 6.3375 6.3899 6.4282 6.5096 6.5906 6.6973 6.9287 6.9825 7.1337 7.3161 7.5266 7.6289 7.7743 7.9235 7.9923 8.0507 8.1289 8.3264 8.7762 8.8632 9.0041 9.1381 9.8534 10.0443 10.6046 10.8674 10.8929 10.9900 12.2027 12.3828 13.5383 13.6070 13.8142 13.8978 14.3127 14.3379 14.6826 14.7565 15.1271 15.1303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3096 ( 4330 PWs) bands (ev): -36.9109 -36.9108 -36.6987 -36.6987 -15.8932 -15.8930 -15.7072 -15.7050 -15.3950 -15.3940 -15.3831 -15.3825 -15.2141 -15.2108 -15.1930 -15.1926 3.5644 3.5786 4.2963 4.3798 6.0995 6.1441 6.3570 6.3885 6.4536 6.7062 6.7805 6.8570 6.8928 6.9288 7.0071 7.3249 7.5868 7.6181 7.8210 7.8250 7.8828 8.0370 8.0889 8.3768 8.4439 8.4623 8.7703 8.8893 10.2105 10.3532 10.4672 10.6775 10.9867 11.0725 12.5986 12.6307 13.4902 13.5000 13.9413 13.9694 14.3711 14.3746 14.7447 14.7614 14.9132 14.9494 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 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4361 PWs) bands (ev): -36.9111 -36.9109 -36.6985 -36.6985 -15.8972 -15.8972 -15.7105 -15.7083 -15.3995 -15.3988 -15.3861 -15.3859 -15.2142 -15.2086 -15.1807 -15.1799 3.4577 3.4934 4.6473 4.7741 6.0743 6.1195 6.2432 6.2711 6.2868 6.4051 6.5377 6.6303 6.9901 7.0272 7.0367 7.1812 7.5302 7.7209 7.7616 7.9846 8.0364 8.0607 8.3939 8.4111 8.7996 8.9496 9.1070 9.2164 9.7859 9.8004 10.5940 10.5954 10.7214 11.1503 11.7172 11.7702 13.6787 13.7303 14.0438 14.0661 14.2631 14.2939 14.7429 14.8121 14.9418 14.9857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1548 ( 4357 PWs) bands (ev): -36.9110 -36.9108 -36.6986 -36.6986 -15.8954 -15.8952 -15.7093 -15.7066 -15.3968 -15.3957 -15.3858 -15.3854 -15.2144 -15.2091 -15.1876 -15.1867 3.5268 3.5579 4.5044 4.6337 6.1433 6.1998 6.2771 6.3144 6.3933 6.5175 6.5661 6.6529 6.9843 7.0284 7.1181 7.1982 7.5515 7.6185 7.7966 7.8749 7.9370 7.9875 8.3254 8.6013 8.7511 8.9084 9.0801 9.1831 9.2477 9.5882 10.4433 10.7624 10.8356 10.9071 12.2370 12.3903 13.6383 13.7527 13.8631 13.9383 14.2001 14.2222 14.4629 14.4990 15.2074 15.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3096 ( 4338 PWs) bands (ev): -36.9109 -36.9108 -36.6987 -36.6987 -15.8935 -15.8932 -15.7080 -15.7049 -15.3938 -15.3923 -15.3854 -15.3848 -15.2147 -15.2096 -15.1947 -15.1937 3.6164 3.6384 4.3484 4.4843 6.2222 6.2452 6.3036 6.3837 6.4106 6.5939 6.7481 6.8496 6.9855 7.0198 7.0494 7.2818 7.5447 7.5857 7.7340 7.7776 7.8710 7.9202 8.3316 8.4715 8.5177 8.7725 8.8617 8.8733 9.6593 9.9891 10.0794 10.3867 10.9549 11.1264 12.6491 12.6774 13.3697 13.3938 13.8937 13.9118 14.3995 14.3998 14.5077 14.5101 14.8843 14.9208 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 0.7604 0.3506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3854 ev ! total energy = -389.14860023 Ry Harris-Foulkes estimate = -389.14860023 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.25385203 Ry hartree contribution = 64.15060558 Ry xc contribution = -111.07877086 Ry ewald contribution = -283.96651621 Ry smearing contrib. (-TS) = -0.00006670 Ry convergence has been achieved in 27 iterations Writing output data file ScSiAu.save init_run : 8.26s CPU 19.88s WALL ( 1 calls) electrons : 317.69s CPU 321.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 4.33s WALL ( 1 calls) potinit : 0.28s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 269.14s CPU 271.20s WALL ( 27 calls) sum_band : 33.80s CPU 34.20s WALL ( 27 calls) v_of_rho : 0.33s CPU 1.05s WALL ( 28 calls) v_h : 0.06s CPU 0.06s WALL ( 28 calls) v_xc : 0.26s CPU 0.62s WALL ( 28 calls) newd : 14.13s CPU 14.22s WALL ( 28 calls) mix_rho : 0.62s CPU 1.25s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.63s WALL ( 1320 calls) cegterg : 259.83s CPU 261.60s WALL ( 648 calls) Called by sum_band: sum_band:bec : 4.54s CPU 4.72s WALL ( 648 calls) addusdens : 5.36s CPU 5.36s WALL ( 27 calls) Called by *egterg: h_psi : 117.36s CPU 119.77s WALL ( 3529 calls) s_psi : 18.14s CPU 18.18s WALL ( 3529 calls) g_psi : 0.22s CPU 0.20s WALL ( 2857 calls) cdiaghg : 86.85s CPU 86.28s WALL ( 3505 calls) cegterg:over : 17.35s CPU 16.61s WALL ( 2857 calls) cegterg:upda : 3.50s CPU 4.45s WALL ( 2857 calls) cegterg:last : 1.67s CPU 1.91s WALL ( 684 calls) Called by h_psi: h_psi:vloc : 84.33s CPU 86.18s WALL ( 3529 calls) h_psi:vnl : 32.92s CPU 33.33s WALL ( 3529 calls) add_vuspsi : 12.64s CPU 13.76s WALL ( 3529 calls) General routines calbec : 26.84s CPU 26.03s WALL ( 4177 calls) fft : 0.93s CPU 1.96s WALL ( 852 calls) ffts : 0.08s CPU 0.07s WALL ( 220 calls) fftw : 93.71s CPU 95.06s WALL ( 534732 calls) interpolate : 0.23s CPU 0.25s WALL ( 220 calls) Parallel routines fft_scatter : 56.56s CPU 56.97s WALL ( 535804 calls) PWSCF : 5m36.17s CPU 6m28.50s WALL This run was terminated on: 8:31:59 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=