Program PWSCF v.5.1.1 starts on 18Nov2015 at 15: 8:46 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 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 119 65 18 3725 1503 224 Max 120 66 20 3728 1514 225 Sum 5731 3145 877 178853 72407 10759 bravais-lattice index = 14 lattice parameter (alat) = 14.4129 a.u. unit-cell volume = 1313.6260 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 55.0000 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)= 14.412940 celldm(2)= 1.000000 celldm(3)= 0.506621 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 0.506621 ) 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 1.973861 ) PseudoPot. # 1 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 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. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) Te 6.00 127.60000 Te( 1.00) Sc 11.00 44.95590 Sc( 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 0.2819802), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5639604), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8459406), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2819802), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5639604), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8459406), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2819802), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5639604), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8459406), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2819802), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5639604), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8459406), 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: 178853 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 72407 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 398, 112) NL pseudopotentials 0.82 Mb ( 199, 270) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3728) G-vector shells 0.01 Mb ( 1750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.72 Mb ( 398, 448) Each subspace H/S matrix 3.06 Mb ( 448, 448) Each matrix 0.92 Mb ( 270, 2, 112) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 93.98393, renormalised to 94.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 63.0 secs per-process dynamical memory: 73.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 88.0 secs total energy = -819.37569470 Ry Harris-Foulkes estimate = -820.54733701 Ry estimated scf accuracy < 2.43933374 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 6.6 total cpu time spent up to now is 128.2 secs total energy = -819.15229544 Ry Harris-Foulkes estimate = -821.33197664 Ry estimated scf accuracy < 13.47449939 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 6.0 total cpu time spent up to now is 164.0 secs total energy = -820.33355851 Ry Harris-Foulkes estimate = -820.35856508 Ry estimated scf accuracy < 0.13459457 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 9.0 total cpu time spent up to now is 219.1 secs total energy = -820.35556517 Ry Harris-Foulkes estimate = -820.37259326 Ry estimated scf accuracy < 0.07792179 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.9 secs total energy = -820.35239804 Ry Harris-Foulkes estimate = -820.35929832 Ry estimated scf accuracy < 0.02167309 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 8.2 total cpu time spent up to now is 280.0 secs total energy = -820.35796924 Ry Harris-Foulkes estimate = -820.36271012 Ry estimated scf accuracy < 0.02389427 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 294.8 secs total energy = -820.35649112 Ry Harris-Foulkes estimate = -820.35887545 Ry estimated scf accuracy < 0.00873909 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 7.3 total cpu time spent up to now is 336.8 secs total energy = -820.35824566 Ry Harris-Foulkes estimate = -820.36075507 Ry estimated scf accuracy < 0.00699468 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-06, avg # of iterations = 1.6 total cpu time spent up to now is 352.5 secs total energy = -820.35878356 Ry Harris-Foulkes estimate = -820.35893537 Ry estimated scf accuracy < 0.00146013 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 9.2 total cpu time spent up to now is 403.6 secs total energy = -820.35972274 Ry Harris-Foulkes estimate = -820.35992568 Ry estimated scf accuracy < 0.00168341 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.9 total cpu time spent up to now is 419.7 secs total energy = -820.35939108 Ry Harris-Foulkes estimate = -820.35974360 Ry estimated scf accuracy < 0.00099156 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.6 total cpu time spent up to now is 449.3 secs total energy = -820.35958645 Ry Harris-Foulkes estimate = -820.35974398 Ry estimated scf accuracy < 0.00040117 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 6.4 total cpu time spent up to now is 476.4 secs total energy = -820.35966470 Ry Harris-Foulkes estimate = -820.35967909 Ry estimated scf accuracy < 0.00006648 Ry iteration # 14 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 6.8 total cpu time spent up to now is 506.2 secs total energy = -820.35968761 Ry Harris-Foulkes estimate = -820.35968750 Ry estimated scf accuracy < 0.00000110 Ry iteration # 15 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.17E-09, avg # of iterations = 6.4 total cpu time spent up to now is 547.9 secs total energy = -820.35968788 Ry Harris-Foulkes estimate = -820.35969078 Ry estimated scf accuracy < 0.00001327 Ry iteration # 16 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 6.8 total cpu time spent up to now is 582.8 secs total energy = -820.35968887 Ry Harris-Foulkes estimate = -820.35968899 Ry estimated scf accuracy < 0.00000040 Ry iteration # 17 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 5.9 total cpu time spent up to now is 608.3 secs total energy = -820.35968896 Ry Harris-Foulkes estimate = -820.35968896 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 6.9 total cpu time spent up to now is 641.5 secs total energy = -820.35968898 Ry Harris-Foulkes estimate = -820.35968898 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 656.2 secs total energy = -820.35968895 Ry Harris-Foulkes estimate = -820.35968898 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 5.8 total cpu time spent up to now is 680.8 secs total energy = -820.35968896 Ry Harris-Foulkes estimate = -820.35968896 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 6.0 total cpu time spent up to now is 705.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9017 PWs) bands (ev): -73.3223 -73.3223 -41.7483 -41.7483 -37.8515 -37.8515 -37.8486 -37.8486 -37.8484 -37.8484 -37.3028 -37.3028 -37.2831 -37.2831 -37.2791 -37.2791 -29.6412 -29.6412 -29.5649 -29.5649 -16.8470 -16.8470 -16.8381 -16.8381 -16.8359 -16.8359 -16.4209 -16.4209 -16.3826 -16.3826 -16.3678 -16.3678 -16.3502 -16.3502 -16.3304 -16.3304 -16.3196 -16.3196 -16.2601 -16.2601 -16.2420 -16.2420 -16.2252 -16.2252 -15.8729 -15.8729 -15.8604 -15.8604 -15.7729 -15.7729 -15.7446 -15.7446 -15.7339 -15.7339 -15.7191 -15.7191 -0.9314 -0.9314 -0.3987 -0.3987 6.2303 6.2303 6.5324 6.5324 6.9205 6.9205 7.3227 7.3227 7.7085 7.7085 8.4556 8.4556 9.1725 9.1725 9.2250 9.2250 9.5549 9.5549 9.6824 9.6824 9.7243 9.7243 9.8651 9.8651 10.2169 10.2169 10.3977 10.3977 10.8644 10.8644 12.1370 12.1370 12.2836 12.2836 12.7239 12.7239 12.7320 12.7320 12.7961 12.7961 13.0450 13.0450 13.1114 13.1114 13.1239 13.1239 13.3326 13.3326 13.3694 13.3695 13.4358 13.4358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 9023 PWs) bands (ev): -73.3223 -73.3223 -41.7486 -41.7486 -37.8508 -37.8508 -37.8482 -37.8482 -37.8479 -37.8479 -37.3030 -37.3030 -37.2823 -37.2823 -37.2789 -37.2789 -29.6422 -29.6422 -29.5661 -29.5661 -16.8486 -16.8486 -16.8397 -16.8396 -16.8387 -16.8387 -16.4150 -16.4150 -16.4135 -16.3802 -16.3709 -16.3709 -16.3586 -16.3586 -16.3520 -16.3205 -16.3205 -16.2953 -16.2728 -16.2466 -16.2466 -16.2396 -16.2254 -16.2254 -15.8726 -15.8726 -15.8580 -15.8580 -15.7779 -15.7717 -15.7465 -15.7465 -15.7377 -15.7337 -15.7293 -15.7293 -0.8115 -0.8115 -0.3317 -0.3317 6.3634 6.3634 6.6798 6.6804 7.1163 7.1163 7.3519 7.3519 7.7583 7.7667 8.3235 8.3235 8.6888 8.6888 9.0293 9.0293 9.1464 9.1843 9.4588 9.4588 9.7015 9.7015 9.7135 9.7465 10.5193 10.5193 10.7437 10.7619 11.1056 11.1056 11.9294 11.9294 11.9894 12.0052 12.5950 12.5950 12.6969 12.7001 12.7321 12.7321 12.8629 12.8629 12.8648 12.9043 13.0908 13.0908 13.2694 13.2694 13.4790 13.5329 13.5784 13.5784 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 0.9594 0.9594 0.2233 0.0824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 9053 PWs) bands (ev): -73.3222 -73.3222 -41.7494 -41.7494 -37.8491 -37.8491 -37.8471 -37.8471 -37.8469 -37.8469 -37.3034 -37.3034 -37.2804 -37.2804 -37.2786 -37.2786 -29.6445 -29.6445 -29.5688 -29.5688 -16.8528 -16.8528 -16.8485 -16.8484 -16.8404 -16.8404 -16.4435 -16.4221 -16.4046 -16.4046 -16.3780 -16.3780 -16.3707 -16.3707 -16.3304 -16.3237 -16.3237 -16.2890 -16.2577 -16.2572 -16.2572 -16.2276 -16.2276 -16.2255 -15.8702 -15.8702 -15.8544 -15.8544 -15.7826 -15.7751 -15.7529 -15.7529 -15.7498 -15.7498 -15.7431 -15.7379 -0.5122 -0.5122 -0.1694 -0.1694 6.6590 6.6590 6.8394 6.8394 7.0362 7.0389 7.5681 7.5681 7.7251 7.7251 7.9029 7.9029 7.9103 7.9139 9.0427 9.0427 9.1196 9.1580 9.5467 9.5467 9.5883 9.6217 9.6879 9.6879 11.0291 11.0291 11.2103 11.2103 11.4131 11.4475 11.6559 11.6728 11.6728 11.6798 12.2047 12.2507 12.2507 12.2673 12.3729 12.3729 12.6596 12.6596 12.6796 12.7422 12.9962 12.9962 13.1251 13.1251 13.3232 13.3232 13.3281 13.3469 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 k = 0.0000 0.0000 0.8459 ( 8988 PWs) bands (ev): -73.3222 -73.3222 -41.7499 -41.7499 -37.8478 -37.8478 -37.8463 -37.8463 -37.8461 -37.8461 -37.3035 -37.3035 -37.2789 -37.2789 -37.2786 -37.2786 -29.6462 -29.6462 -29.5709 -29.5709 -16.8565 -16.8565 -16.8558 -16.8557 -16.8419 -16.8419 -16.4588 -16.4513 -16.4060 -16.4060 -16.3855 -16.3855 -16.3630 -16.3630 -16.3295 -16.3295 -16.3103 -16.2962 -16.2665 -16.2665 -16.2371 -16.2299 -16.2299 -16.2249 -15.8666 -15.8666 -15.8531 -15.8531 -15.7832 -15.7799 -15.7697 -15.7697 -15.7540 -15.7540 -15.7460 -15.7436 -0.2310 -0.2310 -0.0250 -0.0250 6.0162 6.0162 6.7385 6.7385 7.2275 7.2275 7.3317 7.3345 7.7602 7.7602 8.1284 8.1309 8.4812 8.4812 9.0738 9.0754 9.0754 9.0853 9.5216 9.5316 9.5739 9.5739 10.0774 10.0774 10.6559 10.6559 11.4450 11.4450 11.4726 11.4772 11.7302 11.7302 11.7484 11.7682 11.8991 11.8991 12.2186 12.2186 12.2738 12.2997 12.5457 12.5457 12.5927 12.6303 12.7879 12.7879 12.8157 12.8157 12.8712 12.9005 13.8017 13.8018 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 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 ( 9043 PWs) bands (ev): -73.3223 -73.3223 -41.7483 -41.7483 -37.8510 -37.8510 -37.8490 -37.8488 -37.8487 -37.8485 -37.3031 -37.3031 -37.2830 -37.2830 -37.2790 -37.2790 -29.6412 -29.6412 -29.5650 -29.5650 -16.8470 -16.8465 -16.8402 -16.8392 -16.8345 -16.8341 -16.4198 -16.4184 -16.3922 -16.3894 -16.3635 -16.3624 -16.3489 -16.3479 -16.3322 -16.3318 -16.3090 -16.3072 -16.2716 -16.2685 -16.2442 -16.2371 -16.2297 -16.2259 -15.8747 -15.8738 -15.8546 -15.8535 -15.7732 -15.7729 -15.7440 -15.7439 -15.7365 -15.7363 -15.7220 -15.7219 -0.8616 -0.8616 -0.4679 -0.4679 6.1102 6.1686 6.2211 6.3019 6.8692 6.8965 7.6187 7.6480 7.9561 7.9953 8.5467 8.5499 9.1064 9.1129 9.2686 9.2714 9.5186 9.5532 9.6116 9.6256 9.6794 9.7287 9.8458 9.8666 10.1481 10.1941 10.5122 10.5499 11.0487 11.0647 11.7579 11.7596 11.9066 11.9167 12.5896 12.5914 12.7525 12.7544 12.9903 12.9992 13.0365 13.0467 13.0825 13.0946 13.2363 13.2438 13.2532 13.2600 13.4154 13.4588 13.5005 13.5380 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 0.9921 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 9047 PWs) bands (ev): -73.3223 -73.3223 -41.7486 -41.7486 -37.8503 -37.8503 -37.8485 -37.8483 -37.8482 -37.8481 -37.3032 -37.3032 -37.2822 -37.2822 -37.2788 -37.2788 -29.6422 -29.6422 -29.5662 -29.5661 -16.8481 -16.8479 -16.8419 -16.8413 -16.8374 -16.8370 -16.4302 -16.4083 -16.3971 -16.3876 -16.3704 -16.3668 -16.3639 -16.3540 -16.3507 -16.3204 -16.3134 -16.2959 -16.2857 -16.2554 -16.2461 -16.2347 -16.2257 -16.2224 -15.8734 -15.8730 -15.8553 -15.8532 -15.7754 -15.7747 -15.7470 -15.7465 -15.7416 -15.7354 -15.7299 -15.7287 -0.7483 -0.7482 -0.3937 -0.3936 6.2729 6.3014 6.3948 6.4387 7.0139 7.0310 7.6421 7.6780 8.0322 8.0678 8.4088 8.4259 8.6750 8.6866 8.9555 8.9803 9.1297 9.1724 9.4568 9.4889 9.6440 9.6675 9.7460 9.7548 10.4428 10.4946 10.7732 10.8124 11.2688 11.2872 11.6947 11.7741 11.8845 11.9696 12.2439 12.2906 12.6364 12.6490 12.7141 12.7350 12.7661 12.7967 12.9579 12.9723 13.1009 13.1119 13.4178 13.4370 13.5823 13.5989 13.6345 13.6666 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 0.9984 0.5527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 9033 PWs) bands (ev): -73.3222 -73.3222 -41.7493 -41.7493 -37.8488 -37.8488 -37.8474 -37.8472 -37.8471 -37.8470 -37.3035 -37.3035 -37.2804 -37.2804 -37.2786 -37.2786 -29.6445 -29.6445 -29.5688 -29.5688 -16.8521 -16.8515 -16.8480 -16.8476 -16.8421 -16.8416 -16.4461 -16.4175 -16.4033 -16.4024 -16.3820 -16.3804 -16.3661 -16.3607 -16.3403 -16.3252 -16.3195 -16.2938 -16.2769 -16.2612 -16.2548 -16.2328 -16.2155 -16.2123 -15.8708 -15.8697 -15.8560 -15.8540 -15.7800 -15.7788 -15.7551 -15.7542 -15.7493 -15.7475 -15.7430 -15.7357 -0.4661 -0.4660 -0.2134 -0.2132 6.5802 6.6400 6.7090 6.7814 7.0032 7.0581 7.4666 7.4787 7.6036 7.6996 7.8862 7.9762 8.2860 8.3016 9.0034 9.0404 9.1246 9.1845 9.5099 9.5640 9.5794 9.6464 9.7525 9.7562 10.9782 11.0092 11.1986 11.2557 11.2685 11.2893 11.5038 11.5056 11.7001 11.7604 12.1353 12.1962 12.2426 12.3097 12.4105 12.4627 12.5169 12.5846 12.6896 12.7243 12.9671 12.9994 13.2732 13.3081 13.4393 13.4797 13.5091 13.5319 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 k = 0.0000 0.2887 0.8459 ( 9038 PWs) bands (ev): -73.3222 -73.3222 -41.7499 -41.7499 -37.8476 -37.8476 -37.8465 -37.8463 -37.8462 -37.8461 -37.3034 -37.3034 -37.2789 -37.2789 -37.2787 -37.2787 -29.6463 -29.6463 -29.5709 -29.5709 -16.8562 -16.8552 -16.8549 -16.8541 -16.8444 -16.8441 -16.4546 -16.4451 -16.4152 -16.4105 -16.3906 -16.3882 -16.3555 -16.3524 -16.3301 -16.3265 -16.3154 -16.2940 -16.2778 -16.2771 -16.2517 -16.2415 -16.2069 -16.2057 -15.8677 -15.8665 -15.8566 -15.8558 -15.7829 -15.7824 -15.7666 -15.7656 -15.7554 -15.7548 -15.7454 -15.7419 -0.2029 -0.2028 -0.0519 -0.0518 6.1143 6.1154 6.6489 6.6832 7.0985 7.1757 7.2624 7.2861 7.7601 7.7772 8.0746 8.0964 8.5144 8.5165 9.0596 9.0897 9.1135 9.1491 9.5412 9.5856 9.7098 9.7222 10.0726 10.1007 10.6960 10.7192 11.1132 11.1199 11.2889 11.3009 11.6127 11.6342 11.9004 11.9508 11.9927 12.0654 12.1195 12.1754 12.2441 12.2544 12.3056 12.3479 12.4270 12.5166 12.9850 12.9986 13.1107 13.1460 13.2843 13.3126 13.8820 13.8859 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 0.9950 0.8309 0.1837 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 9080 PWs) bands (ev): -73.3224 -73.3224 -41.7483 -41.7483 -37.8501 -37.8501 -37.8497 -37.8497 -37.8488 -37.8488 -37.3033 -37.3033 -37.2829 -37.2829 -37.2788 -37.2788 -29.6412 -29.6412 -29.5650 -29.5650 -16.8474 -16.8474 -16.8391 -16.8391 -16.8342 -16.8342 -16.4202 -16.4202 -16.3906 -16.3906 -16.3628 -16.3628 -16.3459 -16.3459 -16.3331 -16.3331 -16.2975 -16.2975 -16.2788 -16.2788 -16.2432 -16.2432 -16.2289 -16.2289 -15.8745 -15.8745 -15.8483 -15.8483 -15.7743 -15.7743 -15.7433 -15.7433 -15.7382 -15.7382 -15.7251 -15.7251 -0.7486 -0.7486 -0.5799 -0.5799 5.9127 5.9127 6.1228 6.1228 7.3169 7.3169 7.6687 7.6687 7.9396 7.9396 8.6220 8.6220 9.0603 9.0603 9.3336 9.3336 9.4753 9.4753 9.5796 9.5796 9.6829 9.6829 9.8730 9.8730 10.3610 10.3610 10.6313 10.6313 11.3168 11.3168 11.4535 11.4535 11.5602 11.5602 12.5251 12.5251 12.7533 12.7533 13.0095 13.0095 13.0412 13.0412 13.1588 13.1588 13.1936 13.1936 13.3123 13.3123 13.3201 13.3201 13.4889 13.4889 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 k = 0.0000-0.5774 0.2820 ( 9052 PWs) bands (ev): -73.3223 -73.3223 -41.7486 -41.7486 -37.8495 -37.8495 -37.8491 -37.8490 -37.8483 -37.8483 -37.3035 -37.3035 -37.2821 -37.2821 -37.2787 -37.2787 -29.6422 -29.6422 -29.5662 -29.5661 -16.8480 -16.8480 -16.8419 -16.8408 -16.8377 -16.8368 -16.4371 -16.3993 -16.3940 -16.3871 -16.3736 -16.3697 -16.3613 -16.3518 -16.3449 -16.3203 -16.3055 -16.3029 -16.2959 -16.2618 -16.2476 -16.2301 -16.2260 -16.2206 -15.8736 -15.8732 -15.8525 -15.8485 -15.7786 -15.7729 -15.7480 -15.7478 -15.7434 -15.7339 -15.7335 -15.7287 -0.6462 -0.6459 -0.4944 -0.4940 6.0937 6.0950 6.2506 6.2767 7.3696 7.3775 7.7167 7.7808 8.0072 8.0192 8.5703 8.6171 8.6285 8.6901 8.7868 8.8816 9.1264 9.1679 9.4801 9.5263 9.6341 9.6677 9.7363 9.7579 10.5872 10.6119 10.8203 10.8535 11.3580 11.3770 11.4593 11.4805 11.8119 11.8316 12.2084 12.2604 12.6068 12.6306 12.6993 12.6998 12.7598 12.7659 13.0021 13.0108 13.0473 13.0641 13.5268 13.5401 13.5792 13.5834 13.6188 13.6240 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 k = 0.0000-0.5774 0.5640 ( 9056 PWs) bands (ev): -73.3222 -73.3222 -41.7493 -41.7493 -37.8483 -37.8483 -37.8478 -37.8477 -37.8472 -37.8471 -37.3035 -37.3035 -37.2803 -37.2803 -37.2786 -37.2786 -29.6445 -29.6445 -29.5688 -29.5688 -16.8518 -16.8491 -16.8473 -16.8458 -16.8451 -16.8439 -16.4486 -16.4075 -16.4008 -16.3958 -16.3956 -16.3868 -16.3592 -16.3510 -16.3496 -16.3255 -16.3067 -16.3023 -16.2960 -16.2642 -16.2533 -16.2368 -16.2089 -16.2024 -15.8715 -15.8692 -15.8575 -15.8536 -15.7823 -15.7774 -15.7564 -15.7551 -15.7490 -15.7448 -15.7444 -15.7341 -0.3925 -0.3919 -0.2850 -0.2843 6.4710 6.5242 6.6083 6.6529 7.1080 7.1237 7.4191 7.4906 7.7010 7.7760 7.9766 8.1072 8.2973 8.2996 8.9701 9.0529 9.1531 9.2032 9.4837 9.5909 9.6177 9.6666 9.8171 9.8193 10.8988 10.9507 11.0655 11.1149 11.2065 11.2288 11.3882 11.3977 11.9115 12.0301 12.0379 12.0462 12.1997 12.2417 12.4133 12.5047 12.5188 12.6242 12.8079 12.8758 12.8861 12.9059 13.5062 13.5147 13.5483 13.5773 13.5820 13.6437 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 0.9887 0.0142 0.0081 0.0044 0.0000 0.0000 0.0000 0.0000 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 0.8459 ( 9028 PWs) bands (ev): -73.3222 -73.3222 -41.7499 -41.7499 -37.8473 -37.8473 -37.8467 -37.8467 -37.8462 -37.8462 -37.3034 -37.3034 -37.2789 -37.2789 -37.2787 -37.2787 -29.6463 -29.6463 -29.5709 -29.5709 -16.8558 -16.8541 -16.8510 -16.8507 -16.8491 -16.8482 -16.4492 -16.4343 -16.4189 -16.4169 -16.3996 -16.3969 -16.3501 -16.3439 -16.3288 -16.3234 -16.3134 -16.2907 -16.2875 -16.2862 -16.2564 -16.2505 -16.1964 -16.1938 -15.8678 -15.8650 -15.8605 -15.8602 -15.7837 -15.7822 -15.7637 -15.7605 -15.7577 -15.7567 -15.7447 -15.7400 -0.1581 -0.1577 -0.0955 -0.0951 6.2738 6.2913 6.4732 6.5472 6.9888 7.1135 7.1915 7.2263 7.7812 7.8034 8.1004 8.1333 8.4871 8.4871 9.0764 9.1139 9.1661 9.1993 9.6027 9.6577 9.8565 9.8863 10.0355 10.0639 10.6327 10.6795 10.8796 10.9127 11.2808 11.2842 11.4623 11.5079 11.8365 11.8981 11.9009 11.9767 12.1516 12.1756 12.1885 12.2600 12.3825 12.4580 12.4708 12.5670 13.1046 13.1139 13.4482 13.4588 13.6361 13.6602 13.7762 13.7788 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 0.9958 0.9948 0.4224 0.0000 0.0000 0.0000 0.0000 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 ( 9075 PWs) bands (ev): -73.3224 -73.3224 -41.7483 -41.7483 -37.8502 -37.8502 -37.8493 -37.8493 -37.8490 -37.8490 -37.3033 -37.3033 -37.2829 -37.2829 -37.2788 -37.2788 -29.6412 -29.6412 -29.5650 -29.5650 -16.8477 -16.8477 -16.8383 -16.8383 -16.8346 -16.8346 -16.4217 -16.4217 -16.3871 -16.3871 -16.3647 -16.3647 -16.3452 -16.3452 -16.3331 -16.3331 -16.3026 -16.3026 -16.2731 -16.2731 -16.2448 -16.2448 -16.2289 -16.2289 -15.8743 -15.8743 -15.8486 -15.8486 -15.7746 -15.7746 -15.7433 -15.7433 -15.7377 -15.7377 -15.7253 -15.7253 -0.7509 -0.7509 -0.5773 -0.5773 5.7235 5.7235 6.5462 6.5462 6.9661 6.9661 7.7031 7.7031 8.0084 8.0084 8.6244 8.6244 9.0610 9.0610 9.3414 9.3414 9.4804 9.4804 9.5575 9.5575 9.6843 9.6843 9.8716 9.8716 10.3599 10.3599 10.7340 10.7340 11.0836 11.0836 11.5386 11.5386 11.7041 11.7041 12.6097 12.6097 12.7419 12.7419 12.9236 12.9236 12.9409 12.9409 12.9787 12.9787 13.0942 13.0942 13.3829 13.3829 13.4453 13.4453 13.4756 13.4756 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 k = 0.2500 0.4330 0.2820 ( 9071 PWs) bands (ev): -73.3223 -73.3223 -41.7486 -41.7486 -37.8496 -37.8496 -37.8488 -37.8488 -37.8485 -37.8484 -37.3035 -37.3035 -37.2821 -37.2821 -37.2787 -37.2787 -29.6422 -29.6422 -29.5662 -29.5661 -16.8484 -16.8483 -16.8409 -16.8406 -16.8379 -16.8374 -16.4375 -16.4008 -16.3903 -16.3883 -16.3725 -16.3722 -16.3605 -16.3491 -16.3476 -16.3197 -16.3085 -16.3024 -16.2899 -16.2724 -16.2390 -16.2311 -16.2259 -16.2224 -15.8733 -15.8732 -15.8518 -15.8496 -15.7786 -15.7733 -15.7478 -15.7467 -15.7445 -15.7345 -15.7308 -15.7307 -0.6482 -0.6481 -0.4919 -0.4917 5.9076 5.9099 6.6351 6.6666 7.0784 7.0799 7.7888 7.7984 8.0408 8.0525 8.5573 8.6020 8.6646 8.6663 8.8208 8.8835 9.1232 9.1679 9.4907 9.5164 9.6534 9.6578 9.7450 9.7501 10.5719 10.5915 10.8912 10.9266 11.1230 11.1396 11.7285 11.7568 11.8294 11.8596 12.2075 12.2104 12.5149 12.5176 12.6218 12.6248 12.6896 12.7247 13.1235 13.1377 13.2301 13.2419 13.3966 13.4098 13.5149 13.5196 13.6134 13.6282 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 9047 PWs) bands (ev): -73.3222 -73.3222 -41.7493 -41.7493 -37.8483 -37.8483 -37.8476 -37.8476 -37.8472 -37.8472 -37.3035 -37.3035 -37.2803 -37.2803 -37.2786 -37.2786 -29.6445 -29.6445 -29.5688 -29.5688 -16.8507 -16.8504 -16.8467 -16.8466 -16.8448 -16.8436 -16.4477 -16.4089 -16.4014 -16.3977 -16.3914 -16.3888 -16.3605 -16.3520 -16.3475 -16.3191 -16.3167 -16.2991 -16.2875 -16.2728 -16.2524 -16.2372 -16.2063 -16.2036 -15.8710 -15.8698 -15.8565 -15.8546 -15.7821 -15.7774 -15.7559 -15.7554 -15.7483 -15.7460 -15.7440 -15.7342 -0.3941 -0.3938 -0.2830 -0.2826 6.3638 6.3766 6.7650 6.8866 7.0794 7.1084 7.4465 7.5608 7.5774 7.6425 8.0690 8.0965 8.2774 8.2876 8.9922 9.0369 9.1540 9.2073 9.5051 9.5646 9.6160 9.6750 9.8183 9.8193 10.8698 10.8947 11.0316 11.0767 11.1691 11.1747 11.6390 11.6517 11.8525 11.8828 12.0909 12.1096 12.1507 12.1550 12.4208 12.4355 12.4885 12.5582 12.8423 12.8457 13.0609 13.0922 13.2932 13.2970 13.5454 13.5522 13.5919 13.5976 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 0.9999 0.9986 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8459 ( 9035 PWs) bands (ev): -73.3222 -73.3222 -41.7499 -41.7499 -37.8473 -37.8473 -37.8467 -37.8467 -37.8462 -37.8462 -37.3034 -37.3034 -37.2789 -37.2789 -37.2787 -37.2787 -29.6463 -29.6463 -29.5709 -29.5709 -16.8541 -16.8538 -16.8529 -16.8523 -16.8483 -16.8476 -16.4482 -16.4347 -16.4180 -16.4167 -16.4003 -16.3995 -16.3483 -16.3474 -16.3236 -16.3205 -16.3202 -16.2949 -16.2852 -16.2759 -16.2625 -16.2519 -16.1953 -16.1944 -15.8675 -15.8658 -15.8602 -15.8600 -15.7837 -15.7822 -15.7634 -15.7618 -15.7571 -15.7560 -15.7450 -15.7400 -0.1595 -0.1593 -0.0938 -0.0936 6.2715 6.2759 6.5053 6.5355 6.9558 6.9654 7.3334 7.3788 7.7186 7.7369 8.1248 8.1393 8.4768 8.4781 9.0921 9.1146 9.1656 9.2000 9.6096 9.6574 9.8550 9.8779 10.0078 10.0285 10.5934 10.6094 11.0340 11.0352 11.1960 11.2010 11.5694 11.5783 11.8555 11.8570 11.9712 12.0314 12.0801 12.0835 12.1790 12.2080 12.4041 12.4387 12.4864 12.4964 13.1792 13.1878 13.3140 13.3164 13.6303 13.6384 13.9484 13.9625 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 0.9998 0.9998 0.5220 0.0129 0.0004 0.0003 0.0000 0.0000 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 11.9724 ev ! total energy = -820.35968896 Ry Harris-Foulkes estimate = -820.35968896 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -352.97841514 Ry hartree contribution = 205.71288044 Ry xc contribution = -150.94368327 Ry ewald contribution = -522.15012794 Ry smearing contrib. (-TS) = -0.00034306 Ry convergence has been achieved in 21 iterations Writing output data file Sc6Te2Os.save init_run : 16.00s CPU 31.96s WALL ( 1 calls) electrons : 632.59s CPU 643.46s WALL ( 1 calls) Called by init_run: wfcinit : 7.22s CPU 7.91s WALL ( 1 calls) potinit : 0.87s CPU 2.93s WALL ( 1 calls) Called by electrons: c_bands : 561.84s CPU 569.58s WALL ( 21 calls) sum_band : 51.62s CPU 52.53s WALL ( 21 calls) v_of_rho : 0.62s CPU 2.12s WALL ( 22 calls) v_h : 0.13s CPU 0.16s WALL ( 22 calls) v_xc : 0.47s CPU 1.41s WALL ( 22 calls) newd : 18.07s CPU 18.60s WALL ( 22 calls) mix_rho : 0.78s CPU 1.79s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.68s WALL ( 688 calls) cegterg : 549.15s CPU 556.75s WALL ( 336 calls) Called by sum_band: sum_band:bec : 5.07s CPU 5.23s WALL ( 336 calls) addusdens : 6.92s CPU 7.04s WALL ( 21 calls) Called by *egterg: h_psi : 194.51s CPU 196.75s WALL ( 2156 calls) s_psi : 28.44s CPU 28.68s WALL ( 2156 calls) g_psi : 0.37s CPU 0.40s WALL ( 1804 calls) cdiaghg : 247.41s CPU 247.69s WALL ( 2140 calls) cegterg:over : 35.98s CPU 35.60s WALL ( 1804 calls) cegterg:upda : 14.80s CPU 14.93s WALL ( 1804 calls) cegterg:last : 6.17s CPU 6.21s WALL ( 346 calls) Called by h_psi: h_psi:vloc : 139.21s CPU 140.59s WALL ( 2156 calls) h_psi:vnl : 54.85s CPU 55.59s WALL ( 2156 calls) add_vuspsi : 23.04s CPU 24.15s WALL ( 2156 calls) General routines calbec : 42.47s CPU 42.00s WALL ( 2492 calls) fft : 1.41s CPU 2.62s WALL ( 666 calls) ffts : 0.22s CPU 0.31s WALL ( 172 calls) fftw : 154.36s CPU 155.65s WALL ( 500172 calls) interpolate : 0.52s CPU 0.64s WALL ( 172 calls) Parallel routines fft_scatter : 99.02s CPU 97.55s WALL ( 501010 calls) PWSCF : 10m58.48s CPU 12m 0.28s WALL This run was terminated on: 15:20:44 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=