Program PWSCF v.5.1.1 starts on 18Nov2015 at 3:44:15 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 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 67 50 14 1599 1018 154 Max 68 51 15 1602 1037 157 Sum 3253 2407 685 76799 49309 7457 bravais-lattice index = 14 lattice parameter (alat) = 12.7651 a.u. unit-cell volume = 920.0193 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 12.765099 celldm(2)= 1.000000 celldm(3)= 0.510733 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 0.510733 ) 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 1.957971 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Re read from file: /home/autes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Re 15.00 186.20700 Re( 1.00) Si 4.00 28.08550 Si( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2797101), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5594203), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8391304), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2797101), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5594203), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8391304), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2797101), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5594203), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8391304), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2797101), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5594203), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8391304), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 76799 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 49309 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 272, 116) NL pseudopotentials 0.64 Mb ( 136, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1602) G-vector shells 0.01 Mb ( 770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 272, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.99492, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 60.5 secs per-process dynamical memory: 62.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 2.1 total cpu time spent up to now is 95.3 secs total energy = -991.62080371 Ry Harris-Foulkes estimate = -991.86975316 Ry estimated scf accuracy < 0.60881130 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.9 total cpu time spent up to now is 116.8 secs total energy = -991.65286824 Ry Harris-Foulkes estimate = -991.75997641 Ry estimated scf accuracy < 0.38226409 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 2.4 total cpu time spent up to now is 133.1 secs total energy = -991.68904239 Ry Harris-Foulkes estimate = -991.71272130 Ry estimated scf accuracy < 0.08402251 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 2.2 total cpu time spent up to now is 148.6 secs total energy = -991.69696823 Ry Harris-Foulkes estimate = -991.69874710 Ry estimated scf accuracy < 0.00849276 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.85E-06, avg # of iterations = 7.0 total cpu time spent up to now is 174.6 secs total energy = -991.69767745 Ry Harris-Foulkes estimate = -991.69795542 Ry estimated scf accuracy < 0.00151514 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.3 total cpu time spent up to now is 193.4 secs total energy = -991.69780763 Ry Harris-Foulkes estimate = -991.69783490 Ry estimated scf accuracy < 0.00018831 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.2 total cpu time spent up to now is 209.2 secs total energy = -991.69782418 Ry Harris-Foulkes estimate = -991.69782880 Ry estimated scf accuracy < 0.00001589 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.4 total cpu time spent up to now is 228.9 secs total energy = -991.69782685 Ry Harris-Foulkes estimate = -991.69782735 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.3 total cpu time spent up to now is 249.0 secs total energy = -991.69782703 Ry Harris-Foulkes estimate = -991.69782748 Ry estimated scf accuracy < 0.00000125 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 266.3 secs total energy = -991.69782724 Ry Harris-Foulkes estimate = -991.69782726 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 2.7 total cpu time spent up to now is 284.2 secs total energy = -991.69782726 Ry Harris-Foulkes estimate = -991.69782726 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 1.6 total cpu time spent up to now is 298.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6153 PWs) bands (ev): -60.6772 -60.6772 -60.6634 -60.6634 -60.6634 -60.6634 -49.1064 -49.1064 -49.1024 -49.1024 -49.1024 -49.1024 -30.6368 -30.6368 -30.6330 -30.6330 -30.5930 -30.5930 -22.0000 -22.0000 -21.9928 -21.9928 -21.9652 -21.9652 -19.8794 -19.8794 -19.7877 -19.7877 -19.7319 -19.7319 -19.7117 -19.7117 -19.6474 -19.6474 -19.6284 -19.6284 -13.3799 -13.3799 -13.3490 -13.3490 -13.2566 -13.2566 -13.2363 -13.2363 -13.2183 -13.2183 -13.2183 -13.2183 7.0851 7.0851 9.4192 9.4192 10.3001 10.3001 12.5198 12.5198 12.7025 12.7025 12.8587 12.8587 13.0859 13.0859 14.2455 14.2455 14.3520 14.3520 14.7701 14.7701 14.8846 14.8846 15.5592 15.5592 15.9420 15.9420 15.9699 15.9699 16.0251 16.0251 16.5922 16.5922 16.5961 16.5961 16.8736 16.8736 16.9417 16.9417 17.3917 17.3917 17.5107 17.5107 18.5781 18.5781 18.9502 18.9502 19.0605 19.0605 19.4443 19.4443 19.6899 19.6899 19.6941 19.6941 20.1320 20.1320 20.6604 20.6604 20.6816 20.6816 20.9519 20.9519 21.0587 21.0587 21.2112 21.2112 21.5899 21.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2797 ( 6177 PWs) bands (ev): -60.6769 -60.6769 -60.6631 -60.6631 -60.6631 -60.6631 -49.1057 -49.1057 -49.1016 -49.1016 -49.1016 -49.1016 -30.6383 -30.6383 -30.6350 -30.6345 -30.5946 -30.5946 -22.0029 -22.0029 -21.9993 -21.9987 -21.9700 -21.9700 -19.8829 -19.8829 -19.7859 -19.7859 -19.7385 -19.7379 -19.7223 -19.7223 -19.6545 -19.6545 -19.6268 -19.6268 -13.3810 -13.3810 -13.3426 -13.3426 -13.2718 -13.2716 -13.2435 -13.2435 -13.2413 -13.2397 -13.2340 -13.2340 7.3969 7.3969 9.5702 9.5702 10.2894 10.2894 12.7590 12.8182 12.9609 12.9609 13.1131 13.1136 13.3339 13.3339 14.0181 14.0181 14.2685 14.2685 14.7579 14.7729 14.9147 14.9147 15.3797 15.3797 15.6971 15.6971 15.7001 15.7168 15.8966 15.8966 15.9447 16.0362 16.0362 16.0612 17.0770 17.0770 17.1235 17.2567 17.4941 17.5611 17.6284 17.6284 17.8196 17.8196 19.0874 19.0874 19.3109 19.4240 19.4313 19.4313 19.5879 19.5879 19.8538 19.9210 20.1212 20.1212 20.7654 20.7654 20.8806 20.8806 20.8867 20.8867 21.0324 21.1022 21.5412 21.5412 21.6421 21.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.0865 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5594 ( 6165 PWs) bands (ev): -60.6761 -60.6761 -60.6624 -60.6624 -60.6624 -60.6624 -49.1040 -49.1040 -49.0998 -49.0998 -49.0998 -49.0998 -30.6417 -30.6417 -30.6390 -30.6384 -30.5980 -30.5980 -22.0135 -22.0127 -22.0094 -22.0094 -21.9807 -21.9807 -19.8911 -19.8911 -19.7820 -19.7820 -19.7523 -19.7514 -19.7455 -19.7455 -19.6695 -19.6695 -19.6236 -19.6233 -13.3875 -13.3875 -13.3293 -13.3293 -13.3164 -13.3145 -13.2984 -13.2984 -13.2645 -13.2645 -13.2396 -13.2395 8.2574 8.2574 9.9181 9.9181 10.2594 10.2594 13.2952 13.2952 13.3021 13.3933 13.5138 13.5138 13.5229 13.5388 13.7368 13.7368 13.7741 13.7741 14.5819 14.6393 14.7283 14.7283 15.0687 15.0687 15.6153 15.6854 15.6854 15.8086 15.8086 15.8123 15.8968 15.9540 15.9540 15.9820 16.6923 16.7945 16.7945 16.9762 17.3033 17.3033 17.4480 17.4480 17.5816 17.7494 18.2130 18.2130 19.6176 19.6176 20.0013 20.0044 20.1217 20.1217 20.3377 20.4190 20.4621 20.4621 20.7927 20.7927 20.9272 21.0170 21.0170 21.0519 21.1398 21.1398 21.2016 21.2783 21.2783 21.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8391 ( 6154 PWs) bands (ev): -60.6755 -60.6755 -60.6618 -60.6618 -60.6618 -60.6618 -49.1027 -49.1027 -49.0984 -49.0984 -49.0984 -49.0984 -30.6443 -30.6443 -30.6420 -30.6417 -30.6007 -30.6007 -22.0246 -22.0243 -22.0147 -22.0147 -21.9894 -21.9894 -19.8980 -19.8980 -19.7793 -19.7793 -19.7638 -19.7638 -19.7627 -19.7622 -19.6807 -19.6807 -19.6209 -19.6207 -13.3985 -13.3985 -13.3520 -13.3510 -13.3456 -13.3456 -13.3147 -13.3147 -13.2827 -13.2827 -13.2375 -13.2373 9.3817 9.3817 10.1126 10.1126 10.2287 10.2287 12.4660 12.4660 13.1600 13.1600 13.5133 13.5565 13.5858 13.5858 13.6127 13.6162 13.6588 13.6588 14.7281 14.7434 14.7989 14.7989 15.0041 15.0041 15.5460 15.5460 15.9791 16.0045 16.0531 16.0531 16.2865 16.3605 16.3605 16.4264 16.7048 16.7492 16.8826 16.8826 17.3652 17.3652 17.5510 17.5510 17.8953 17.8953 17.9694 18.0494 19.3870 19.3870 19.7282 19.7931 19.8895 19.8895 20.2486 20.2541 20.2541 20.2856 20.7718 20.8202 20.8202 20.8730 21.0691 21.0691 21.6473 21.6473 21.6706 21.6871 21.7585 21.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 6166 PWs) bands (ev): -60.6771 -60.6771 -60.6634 -60.6634 -60.6634 -60.6634 -49.1059 -49.1059 -49.1029 -49.1029 -49.1024 -49.1024 -30.6367 -30.6367 -30.6333 -30.6333 -30.5927 -30.5927 -21.9985 -21.9980 -21.9915 -21.9908 -21.9687 -21.9685 -19.8810 -19.8810 -19.7840 -19.7840 -19.7339 -19.7338 -19.7101 -19.7100 -19.6488 -19.6487 -19.6288 -19.6288 -13.3733 -13.3722 -13.3427 -13.3409 -13.2691 -13.2684 -13.2380 -13.2375 -13.2217 -13.2216 -13.2169 -13.2165 7.4139 7.4140 9.2243 9.2259 9.8801 9.8822 12.0069 12.0167 12.2794 12.3056 13.1154 13.1767 13.5523 13.6039 14.3498 14.3621 14.4782 14.4785 14.9197 14.9385 14.9714 15.0026 15.5441 15.6311 15.7093 15.7762 15.9936 16.0257 16.3977 16.4138 16.5960 16.6004 16.7491 16.7566 16.8602 16.8814 17.1096 17.1508 17.4715 17.5111 17.7823 17.8283 18.1502 18.2652 18.6510 18.6638 18.9635 19.2135 19.2255 19.3677 19.3701 19.4416 19.6498 19.8101 19.9916 20.0013 20.4347 20.4747 20.6025 20.7872 20.8818 20.8906 21.0119 21.1853 21.2355 21.3848 21.4816 21.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8565 0.8325 0.0254 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2797 ( 6171 PWs) bands (ev): -60.6769 -60.6769 -60.6631 -60.6631 -60.6631 -60.6631 -49.1052 -49.1052 -49.1021 -49.1021 -49.1016 -49.1016 -30.6382 -30.6381 -30.6352 -30.6348 -30.5944 -30.5944 -22.0024 -22.0014 -21.9966 -21.9958 -21.9740 -21.9735 -19.8842 -19.8832 -19.7830 -19.7830 -19.7414 -19.7411 -19.7199 -19.7197 -19.6556 -19.6550 -19.6284 -19.6264 -13.3738 -13.3729 -13.3381 -13.3360 -13.2759 -13.2751 -13.2545 -13.2522 -13.2425 -13.2418 -13.2333 -13.2319 7.7038 7.7043 9.3835 9.3897 9.9491 9.9560 12.2557 12.2870 12.5304 12.5428 13.3195 13.3734 13.7288 13.7950 13.9743 14.0679 14.4845 14.4893 14.9932 15.0534 15.1064 15.1561 15.2461 15.2850 15.4788 15.6048 15.6211 15.6735 16.0846 16.1694 16.2323 16.3019 16.4776 16.5362 16.8085 16.8460 17.0640 17.1827 17.3105 17.4158 17.4816 17.7834 17.9846 18.1571 18.6209 18.6582 19.0930 19.1545 19.3650 19.4605 19.6352 19.7235 19.8385 19.9620 20.2081 20.3084 20.3913 20.4258 20.7496 20.8364 20.9669 21.0260 21.1108 21.2190 21.4503 21.4735 21.7275 21.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8785 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5594 ( 6159 PWs) bands (ev): -60.6761 -60.6761 -60.6624 -60.6624 -60.6624 -60.6624 -49.1035 -49.1035 -49.1004 -49.1004 -49.0998 -49.0998 -30.6415 -30.6414 -30.6388 -30.6384 -30.5982 -30.5982 -22.0126 -22.0110 -22.0065 -22.0060 -21.9856 -21.9848 -19.8906 -19.8895 -19.7810 -19.7809 -19.7585 -19.7574 -19.7415 -19.7407 -19.6693 -19.6687 -19.6254 -19.6231 -13.3801 -13.3786 -13.3316 -13.3295 -13.3148 -13.3115 -13.2978 -13.2966 -13.2686 -13.2644 -13.2499 -13.2467 8.4917 8.4937 9.7762 9.7838 10.0846 10.0939 12.5332 12.6088 13.0541 13.1067 13.3739 13.5005 13.7007 13.7661 13.9068 13.9615 14.2489 14.2863 14.7039 14.7633 14.8501 14.8848 15.2644 15.2927 15.6040 15.6712 15.7223 15.7500 15.9400 15.9909 16.0258 16.0637 16.0857 16.1178 16.4746 16.5244 16.7479 16.8109 17.1747 17.2324 17.4105 17.5190 17.7449 17.7955 18.1294 18.2277 19.4853 19.5620 19.6718 19.7735 19.8674 19.9205 20.3148 20.3758 20.5129 20.5413 20.7256 20.7566 20.9382 21.0256 21.1103 21.1320 21.3218 21.4020 21.4860 21.5992 21.7596 21.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8391 ( 6157 PWs) bands (ev): -60.6756 -60.6756 -60.6618 -60.6618 -60.6618 -60.6618 -49.1022 -49.1022 -49.0990 -49.0990 -49.0984 -49.0984 -30.6441 -30.6440 -30.6416 -30.6414 -30.6013 -30.6013 -22.0218 -22.0206 -22.0139 -22.0125 -21.9946 -21.9940 -19.8960 -19.8955 -19.7799 -19.7794 -19.7729 -19.7704 -19.7582 -19.7565 -19.6791 -19.6788 -19.6223 -19.6213 -13.3916 -13.3906 -13.3552 -13.3514 -13.3483 -13.3446 -13.3116 -13.3081 -13.2862 -13.2813 -13.2468 -13.2451 9.4542 9.4597 10.1080 10.1188 10.1724 10.1828 12.2593 12.2773 12.5541 12.5618 13.3022 13.3490 13.7889 13.7989 14.1127 14.1379 14.3292 14.3446 14.5953 14.6208 14.8917 14.9278 15.1026 15.1519 15.7274 15.7517 15.8933 15.9458 15.9828 16.0343 16.2465 16.2712 16.3065 16.3580 16.5614 16.6038 16.6903 16.7412 17.2411 17.2659 17.3929 17.4198 17.7962 17.8578 17.8955 17.9555 19.3861 19.3919 19.7403 19.7742 19.8107 19.8470 20.1202 20.1279 20.3718 20.4377 20.4967 20.5734 21.2277 21.2741 21.5052 21.6502 21.6631 21.6956 21.8216 21.9364 21.9928 22.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6061 0.5020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 6188 PWs) bands (ev): -60.6772 -60.6772 -60.6635 -60.6635 -60.6634 -60.6634 -49.1051 -49.1051 -49.1037 -49.1037 -49.1023 -49.1023 -30.6366 -30.6366 -30.6337 -30.6337 -30.5926 -30.5926 -21.9980 -21.9980 -21.9860 -21.9860 -21.9741 -21.9741 -19.8825 -19.8825 -19.7803 -19.7803 -19.7356 -19.7356 -19.7087 -19.7087 -19.6501 -19.6501 -19.6295 -19.6295 -13.3648 -13.3648 -13.3267 -13.3267 -13.2929 -13.2929 -13.2351 -13.2351 -13.2255 -13.2255 -13.2154 -13.2154 8.1118 8.1118 8.5365 8.5365 9.5977 9.5977 11.7093 11.7093 12.3229 12.3229 12.8641 12.8641 13.9507 13.9507 14.6213 14.6213 14.6885 14.6885 14.9279 14.9279 14.9684 14.9684 15.6223 15.6223 15.8317 15.8317 15.9960 15.9960 16.4921 16.4921 16.6124 16.6124 16.9016 16.9016 17.0989 17.0989 17.4614 17.4614 17.5469 17.5469 17.8958 17.8958 18.1045 18.1045 18.4383 18.4383 18.5240 18.5240 19.1644 19.1644 19.5428 19.5428 19.7621 19.7621 19.9360 19.9360 20.1894 20.1894 20.6029 20.6029 20.8202 20.8202 21.0478 21.0478 21.3967 21.3967 21.7820 21.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2797 ( 6170 PWs) bands (ev): -60.6769 -60.6769 -60.6631 -60.6631 -60.6631 -60.6631 -49.1044 -49.1043 -49.1030 -49.1030 -49.1016 -49.1016 -30.6381 -30.6379 -30.6353 -30.6351 -30.5944 -30.5944 -22.0024 -22.0012 -21.9909 -21.9897 -21.9807 -21.9790 -19.8853 -19.8834 -19.7800 -19.7798 -19.7444 -19.7435 -19.7182 -19.7177 -19.6566 -19.6554 -19.6303 -19.6260 -13.3645 -13.3642 -13.3278 -13.3256 -13.2915 -13.2905 -13.2583 -13.2562 -13.2448 -13.2424 -13.2327 -13.2311 8.3329 8.3348 8.7785 8.7830 9.7035 9.7093 11.9605 11.9871 12.5704 12.6094 12.9380 12.9787 13.7984 13.9294 14.5674 14.6754 14.7365 14.7526 14.8815 14.9002 14.9548 14.9809 15.5241 15.5670 15.6508 15.6896 15.6943 15.7248 15.9729 16.0205 16.5730 16.5877 16.6576 16.6862 16.7343 16.7742 16.9513 17.1726 17.2998 17.3377 17.6814 17.7307 17.9757 18.1790 18.3862 18.5589 19.0860 19.1127 19.3353 19.3918 19.5512 19.6731 19.7834 19.8739 20.1651 20.2707 20.3872 20.4185 20.4201 20.5429 21.0456 21.0800 21.1406 21.1842 21.4808 21.5144 21.8893 21.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.5028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5594 ( 6154 PWs) bands (ev): -60.6761 -60.6761 -60.6624 -60.6624 -60.6624 -60.6624 -49.1026 -49.1026 -49.1012 -49.1012 -49.0998 -49.0998 -30.6414 -30.6411 -30.6387 -30.6384 -30.5985 -30.5984 -22.0119 -22.0086 -22.0005 -21.9998 -21.9940 -21.9917 -19.8900 -19.8879 -19.7800 -19.7798 -19.7626 -19.7620 -19.7389 -19.7384 -19.6688 -19.6678 -19.6276 -19.6225 -13.3694 -13.3673 -13.3381 -13.3355 -13.3113 -13.3068 -13.2938 -13.2855 -13.2755 -13.2753 -13.2561 -13.2561 8.9014 8.9109 9.4301 9.4333 9.9379 9.9523 12.1423 12.2150 13.0957 13.1307 13.2053 13.3733 13.5462 13.5850 14.0531 14.0662 14.7594 14.8733 14.9569 14.9803 15.0630 15.0689 15.1497 15.2374 15.5963 15.6387 15.7286 15.7383 15.8005 15.8137 16.1723 16.1848 16.3106 16.4628 16.5169 16.5687 16.6004 16.6487 16.9747 17.1832 17.3747 17.4668 17.7296 17.8682 18.0426 18.2433 19.3925 19.5325 19.5565 19.6052 19.9300 19.9334 20.0252 20.0432 20.6203 20.6757 20.7458 20.7866 20.8713 20.9970 21.2759 21.3252 21.4620 21.5377 21.6332 21.7411 21.8867 21.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8391 ( 6168 PWs) bands (ev): -60.6756 -60.6756 -60.6619 -60.6619 -60.6619 -60.6619 -49.1013 -49.1013 -49.0999 -49.0999 -49.0984 -49.0984 -30.6439 -30.6438 -30.6413 -30.6412 -30.6018 -30.6018 -22.0184 -22.0161 -22.0091 -22.0078 -22.0035 -22.0023 -19.8936 -19.8928 -19.7824 -19.7819 -19.7752 -19.7748 -19.7551 -19.7551 -19.6775 -19.6771 -19.6238 -19.6216 -13.3815 -13.3797 -13.3618 -13.3605 -13.3463 -13.3448 -13.3033 -13.2990 -13.2839 -13.2835 -13.2587 -13.2580 9.5169 9.5312 10.0974 10.1093 10.1886 10.1907 11.7746 11.7937 12.6900 12.7272 12.9528 13.0332 14.1647 14.1780 14.3677 14.3852 14.6293 14.6880 14.7732 14.8539 15.0458 15.0587 15.1711 15.1789 15.7240 15.7752 15.7921 15.8355 15.9625 15.9996 16.0437 16.1775 16.2747 16.2887 16.4437 16.5185 16.5737 16.6205 16.9808 17.1023 17.3223 17.3260 17.7202 17.7375 17.7469 17.8935 19.3367 19.3965 19.7887 19.8025 19.8507 19.8914 19.8971 19.9280 20.4933 20.5878 21.0490 21.0963 21.2844 21.3720 21.5497 21.7014 21.7751 21.7932 21.8513 21.9386 22.1238 22.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 6171 PWs) bands (ev): -60.6772 -60.6772 -60.6634 -60.6634 -60.6634 -60.6634 -49.1051 -49.1051 -49.1037 -49.1037 -49.1023 -49.1023 -30.6365 -30.6365 -30.6337 -30.6337 -30.5926 -30.5926 -21.9984 -21.9984 -21.9852 -21.9852 -21.9745 -21.9745 -19.8825 -19.8825 -19.7802 -19.7802 -19.7356 -19.7356 -19.7086 -19.7086 -19.6500 -19.6500 -19.6296 -19.6296 -13.3621 -13.3621 -13.3313 -13.3313 -13.2913 -13.2913 -13.2362 -13.2362 -13.2224 -13.2224 -13.2170 -13.2170 7.9890 7.9890 8.9117 8.9117 9.2741 9.2741 11.9966 11.9966 12.1938 12.1938 12.6615 12.6615 14.1714 14.1714 14.4238 14.4238 14.6588 14.6588 15.0034 15.0034 15.1721 15.1721 15.7702 15.7702 15.8905 15.8905 15.9825 15.9825 16.0650 16.0650 16.5214 16.5214 16.8833 16.8833 17.2397 17.2397 17.3720 17.3720 17.5403 17.5403 17.8897 17.8897 18.0868 18.0868 18.6547 18.6547 18.8432 18.8432 18.9581 18.9581 19.3736 19.3736 19.6603 19.6603 19.9258 19.9258 20.1483 20.1483 20.4494 20.4494 21.1015 21.1015 21.1339 21.1339 21.3031 21.3031 21.6395 21.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7941 0.7941 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2797 ( 6181 PWs) bands (ev): -60.6768 -60.6768 -60.6632 -60.6632 -60.6631 -60.6631 -49.1043 -49.1043 -49.1030 -49.1030 -49.1016 -49.1016 -30.6381 -30.6380 -30.6353 -30.6351 -30.5944 -30.5943 -22.0021 -22.0015 -21.9907 -21.9897 -21.9804 -21.9794 -19.8849 -19.8839 -19.7799 -19.7799 -19.7446 -19.7436 -19.7180 -19.7178 -19.6561 -19.6557 -19.6302 -19.6261 -13.3625 -13.3621 -13.3315 -13.3292 -13.2906 -13.2892 -13.2586 -13.2571 -13.2421 -13.2402 -13.2336 -13.2331 8.2317 8.2321 9.0989 9.1068 9.4339 9.4414 12.2149 12.2428 12.3916 12.4002 12.8415 12.8463 14.0388 14.1106 14.3766 14.3968 14.6354 14.6964 15.0816 15.1003 15.1496 15.1783 15.4199 15.4657 15.6414 15.6892 15.8190 15.8339 15.9871 16.0020 16.3741 16.4509 16.4777 16.4922 16.6251 16.7271 17.0529 17.0695 17.4578 17.5111 17.7471 17.7947 18.1370 18.1843 18.4800 18.5544 18.9920 19.0493 19.3005 19.3486 19.5387 19.5652 19.8219 19.8617 19.9877 20.0347 20.3404 20.4841 20.5944 20.6916 21.0276 21.0962 21.3947 21.4199 21.4935 21.5006 21.6324 21.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5594 ( 6164 PWs) bands (ev): -60.6761 -60.6761 -60.6624 -60.6624 -60.6624 -60.6624 -49.1026 -49.1026 -49.1012 -49.1012 -49.0998 -49.0998 -30.6413 -30.6412 -30.6387 -30.6384 -30.5984 -30.5984 -22.0103 -22.0092 -22.0019 -22.0009 -21.9931 -21.9911 -19.8895 -19.8884 -19.7798 -19.7797 -19.7635 -19.7623 -19.7384 -19.7383 -19.6685 -19.6681 -19.6276 -19.6226 -13.3686 -13.3661 -13.3398 -13.3382 -13.3094 -13.3077 -13.2916 -13.2895 -13.2731 -13.2714 -13.2587 -13.2569 8.8594 8.8630 9.5951 9.6008 9.8132 9.8216 12.3054 12.3393 12.7900 12.8114 13.0795 13.0932 13.9382 13.9936 14.3018 14.3687 14.6471 14.6631 14.7553 14.7778 15.0042 15.0312 15.2396 15.3373 15.6406 15.6442 15.7847 15.8673 15.8838 15.8936 16.0917 16.1766 16.2464 16.2911 16.4007 16.4586 16.6184 16.6570 17.0515 17.2151 17.3979 17.4312 17.8659 17.9028 17.9671 18.1909 19.3915 19.4547 19.6777 19.6938 19.8590 19.9093 20.1465 20.1705 20.4516 20.4954 20.6961 20.7216 20.8464 20.8718 21.3152 21.3388 21.5030 21.5715 21.7059 21.7086 21.8983 21.9298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5077 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.8391 ( 6155 PWs) bands (ev): -60.6756 -60.6756 -60.6618 -60.6618 -60.6618 -60.6618 -49.1013 -49.1013 -49.0998 -49.0998 -49.0984 -49.0984 -30.6439 -30.6438 -30.6413 -30.6412 -30.6018 -30.6018 -22.0166 -22.0158 -22.0109 -22.0104 -22.0024 -22.0012 -19.8933 -19.8928 -19.7806 -19.7805 -19.7777 -19.7771 -19.7544 -19.7542 -19.6773 -19.6772 -19.6238 -19.6216 -13.3810 -13.3793 -13.3625 -13.3622 -13.3453 -13.3452 -13.3032 -13.2996 -13.2821 -13.2808 -13.2604 -13.2594 9.5213 9.5277 10.1327 10.1377 10.1516 10.1547 11.8102 11.8162 12.6662 12.6749 12.9568 12.9768 14.3572 14.3679 14.4260 14.4345 14.4930 14.5533 14.7564 14.7647 14.9455 14.9528 15.1559 15.1770 15.7912 15.8107 15.8568 15.8707 15.9948 16.0027 16.0950 16.1094 16.3229 16.3447 16.4116 16.4284 16.5579 16.6257 16.9667 17.1025 17.3225 17.3444 17.7169 17.7226 17.7811 17.9245 19.3953 19.4003 19.7669 19.7694 19.8349 19.8429 19.9271 19.9397 20.5800 20.6159 20.8438 20.8970 21.1900 21.3046 21.6839 21.7414 21.7887 21.8296 21.9662 21.9864 22.1058 22.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4387 0.3520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.3920 ev ! total energy = -991.69782727 Ry Harris-Foulkes estimate = -991.69782726 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -162.21240866 Ry hartree contribution = 132.08488077 Ry xc contribution = -261.02737031 Ry ewald contribution = -700.54223078 Ry smearing contrib. (-TS) = -0.00069829 Ry convergence has been achieved in 12 iterations Writing output data file TaReSi.save init_run : 9.76s CPU 27.98s WALL ( 1 calls) electrons : 230.40s CPU 237.85s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 6.64s WALL ( 1 calls) potinit : 0.67s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 196.90s CPU 200.87s WALL ( 13 calls) sum_band : 25.77s CPU 26.96s WALL ( 13 calls) v_of_rho : 0.50s CPU 1.41s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.48s CPU 0.80s WALL ( 13 calls) newd : 7.84s CPU 8.28s WALL ( 13 calls) mix_rho : 0.34s CPU 1.48s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.33s WALL ( 432 calls) cegterg : 190.07s CPU 193.50s WALL ( 208 calls) Called by sum_band: sum_band:bec : 4.22s CPU 4.28s WALL ( 208 calls) addusdens : 2.46s CPU 2.46s WALL ( 13 calls) Called by *egterg: h_psi : 83.93s CPU 85.68s WALL ( 842 calls) s_psi : 15.82s CPU 15.99s WALL ( 842 calls) g_psi : 0.12s CPU 0.13s WALL ( 618 calls) cdiaghg : 61.20s CPU 61.31s WALL ( 810 calls) cegterg:over : 14.09s CPU 14.01s WALL ( 618 calls) cegterg:upda : 3.54s CPU 3.73s WALL ( 618 calls) cegterg:last : 2.20s CPU 2.21s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 56.09s CPU 56.78s WALL ( 842 calls) h_psi:vnl : 27.70s CPU 28.69s WALL ( 842 calls) add_vuspsi : 11.73s CPU 12.26s WALL ( 842 calls) General routines calbec : 22.40s CPU 22.69s WALL ( 1050 calls) fft : 0.92s CPU 2.67s WALL ( 397 calls) ffts : 0.06s CPU 0.29s WALL ( 104 calls) fftw : 64.45s CPU 65.03s WALL ( 279724 calls) interpolate : 0.24s CPU 0.48s WALL ( 104 calls) Parallel routines fft_scatter : 41.26s CPU 41.91s WALL ( 280225 calls) PWSCF : 4m10.72s CPU 5m16.62s WALL This run was terminated on: 3:49:29 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=