Program PWSCF v.5.1.1 starts on 18Nov2015 at 14:25:20 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 88 62 17 2380 1424 211 Max 89 63 18 2383 1441 214 Sum 4243 3013 847 114299 68735 10249 bravais-lattice index = 14 lattice parameter (alat) = 15.4164 a.u. unit-cell volume = 1630.8702 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 15.416385 celldm(2)= 1.000000 celldm(3)= 0.513974 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 0.513974 ) 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 1.945624 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) Y 11.00 88.90590 Y( 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 0.2779462), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5558925), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8338387), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2779462), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5558925), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8338387), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2779462), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5558925), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8338387), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2779462), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5558925), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8338387), 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: 114299 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 68735 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 360, 100) NL pseudopotentials 0.84 Mb ( 180, 306) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2382) G-vector shells 0.01 Mb ( 1128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 360, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.93 Mb ( 306, 2, 100) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.97388, renormalised to 84.00000 Starting wfc are 190 randomized atomic wfcs total cpu time spent up to now is 56.8 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 74.3 secs total energy = -600.80256148 Ry Harris-Foulkes estimate = -602.73862349 Ry estimated scf accuracy < 4.00283519 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 5.5 total cpu time spent up to now is 100.0 secs total energy = -601.40281001 Ry Harris-Foulkes estimate = -606.92060201 Ry estimated scf accuracy < 42.16261978 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.9 total cpu time spent up to now is 125.2 secs total energy = -602.61967207 Ry Harris-Foulkes estimate = -602.51959372 Ry estimated scf accuracy < 1.78026683 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 1.1 total cpu time spent up to now is 138.7 secs total energy = -602.36079021 Ry Harris-Foulkes estimate = -602.66102919 Ry estimated scf accuracy < 5.60065159 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 152.8 secs total energy = -602.45109745 Ry Harris-Foulkes estimate = -602.46940774 Ry estimated scf accuracy < 0.24913186 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 169.1 secs total energy = -602.47518261 Ry Harris-Foulkes estimate = -602.47470315 Ry estimated scf accuracy < 0.03699690 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 2.4 total cpu time spent up to now is 183.6 secs total energy = -602.46788622 Ry Harris-Foulkes estimate = -602.47681285 Ry estimated scf accuracy < 0.10319877 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 2.6 total cpu time spent up to now is 199.0 secs total energy = -602.47326546 Ry Harris-Foulkes estimate = -602.47404703 Ry estimated scf accuracy < 0.00757781 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-06, avg # of iterations = 4.4 total cpu time spent up to now is 216.7 secs total energy = -602.47343773 Ry Harris-Foulkes estimate = -602.47360563 Ry estimated scf accuracy < 0.00364833 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-06, avg # of iterations = 1.8 total cpu time spent up to now is 230.7 secs total energy = -602.47332487 Ry Harris-Foulkes estimate = -602.47349757 Ry estimated scf accuracy < 0.00136473 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 5.9 total cpu time spent up to now is 251.7 secs total energy = -602.47343044 Ry Harris-Foulkes estimate = -602.47344182 Ry estimated scf accuracy < 0.00009273 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 270.4 secs total energy = -602.47344146 Ry Harris-Foulkes estimate = -602.47345022 Ry estimated scf accuracy < 0.00006941 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 284.5 secs total energy = -602.47344586 Ry Harris-Foulkes estimate = -602.47344593 Ry estimated scf accuracy < 0.00000071 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 5.6 total cpu time spent up to now is 310.3 secs total energy = -602.47344626 Ry Harris-Foulkes estimate = -602.47344687 Ry estimated scf accuracy < 0.00000191 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 3.6 total cpu time spent up to now is 331.8 secs total energy = -602.47344658 Ry Harris-Foulkes estimate = -602.47344667 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.4 total cpu time spent up to now is 346.7 secs total energy = -602.47344660 Ry Harris-Foulkes estimate = -602.47344661 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 4.2 total cpu time spent up to now is 369.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -32.5674 -32.5674 -32.5626 -32.5626 -32.5626 -32.5626 -31.9397 -31.9397 -31.9019 -31.9019 -31.9019 -31.9019 -13.5640 -13.5640 -13.5553 -13.5553 -13.5538 -13.5538 -13.0221 -13.0221 -12.9987 -12.9987 -12.8752 -12.8752 -12.1665 -12.1665 -12.1351 -12.1351 -12.1182 -12.1182 -12.1171 -12.1171 -12.1005 -12.1005 -12.0818 -12.0818 -11.6549 -11.6549 -11.6372 -11.6372 -11.5021 -11.5021 -11.4375 -11.4375 -11.4116 -11.4116 -11.3748 -11.3748 0.4267 0.4267 1.1123 1.1123 6.2626 6.2626 6.4304 6.4304 6.5982 6.5982 7.4328 7.4328 7.6248 7.6248 8.4772 8.4772 8.5550 8.5550 8.9586 8.9586 9.0230 9.0230 9.1373 9.1373 9.1634 9.1634 9.2659 9.2659 9.3103 9.3103 9.3972 9.3972 9.4806 9.4806 10.7890 10.7890 10.8288 10.8288 11.2915 11.2915 11.2960 11.2960 11.3142 11.3142 11.5082 11.5082 11.5992 11.5992 11.6266 11.6266 12.0898 12.0915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2779 ( 8591 PWs) bands (ev): -32.5665 -32.5665 -32.5620 -32.5620 -32.5620 -32.5620 -31.9394 -31.9394 -31.9014 -31.9014 -31.9014 -31.9014 -13.5664 -13.5664 -13.5600 -13.5595 -13.5542 -13.5542 -13.0224 -13.0224 -13.0058 -13.0053 -12.8820 -12.8820 -12.1748 -12.1748 -12.1410 -12.1410 -12.1231 -12.1203 -12.1203 -12.1171 -12.1000 -12.0905 -12.0862 -12.0862 -11.6575 -11.6575 -11.6286 -11.6286 -11.5149 -11.5030 -11.4426 -11.4426 -11.4241 -11.4241 -11.3827 -11.3747 0.5535 0.5535 1.1363 1.1363 6.4218 6.4218 6.5933 6.6033 6.7655 6.7655 7.4079 7.4079 7.6284 7.6414 8.1297 8.1297 8.2531 8.2531 8.9074 8.9074 9.0237 9.0237 9.0516 9.0558 9.0892 9.1188 9.1360 9.1360 9.4508 9.4508 9.4660 9.4971 9.6710 9.6710 10.5557 10.5557 10.5561 10.5822 11.0489 11.0489 11.0494 11.1026 11.1042 11.1042 11.5202 11.5202 11.5637 11.5698 11.7178 11.7178 12.0789 12.0843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5559 ( 8561 PWs) bands (ev): -32.5645 -32.5645 -32.5607 -32.5607 -32.5607 -32.5607 -31.9389 -31.9389 -31.9004 -31.9004 -31.9003 -31.9003 -13.5721 -13.5721 -13.5703 -13.5697 -13.5553 -13.5553 -13.0234 -13.0234 -13.0213 -13.0208 -12.8977 -12.8977 -12.1929 -12.1929 -12.1564 -12.1564 -12.1302 -12.1236 -12.1236 -12.1231 -12.0930 -12.0930 -12.0889 -12.0769 -11.6595 -11.6595 -11.6168 -11.6168 -11.5319 -11.5166 -11.4578 -11.4578 -11.4460 -11.4460 -11.3927 -11.3827 0.8734 0.8734 1.1928 1.1928 6.7566 6.7566 6.7805 6.7805 6.9798 6.9993 7.3569 7.3569 7.5164 7.5164 7.6562 7.6777 7.6885 7.6885 9.0004 9.0195 9.0195 9.0208 9.0723 9.0723 9.0943 9.0943 9.1031 9.1092 9.5970 9.5970 9.9447 9.9496 9.9496 9.9823 10.3732 10.3923 10.3976 10.3976 10.5454 10.5568 10.5568 10.6069 10.6129 10.6129 11.3072 11.3072 11.3400 11.3600 11.8368 11.8368 12.0059 12.0065 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 0.6322 0.2966 0.2229 0.2229 0.0000 0.0000 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 0.8338 ( 8573 PWs) bands (ev): -32.5629 -32.5629 -32.5597 -32.5597 -32.5597 -32.5597 -31.9385 -31.9385 -31.8995 -31.8995 -31.8995 -31.8995 -13.5785 -13.5783 -13.5770 -13.5770 -13.5563 -13.5563 -13.0336 -13.0335 -13.0246 -13.0246 -12.9109 -12.9109 -12.2068 -12.2068 -12.1695 -12.1695 -12.1332 -12.1301 -12.1233 -12.1233 -12.0980 -12.0980 -12.0752 -12.0698 -11.6599 -11.6599 -11.6132 -11.6132 -11.5400 -11.5330 -11.4735 -11.4735 -11.4567 -11.4567 -11.3973 -11.3928 1.1811 1.1811 1.2412 1.2412 6.0277 6.0277 6.9400 6.9400 7.2078 7.2171 7.3105 7.3105 7.6667 7.6667 7.8794 7.8794 7.9033 7.9146 8.7907 8.7912 8.8021 8.8021 9.1208 9.1208 9.1449 9.1471 9.2452 9.2452 9.4462 9.4462 10.0718 10.0718 10.1576 10.1623 10.2271 10.2271 10.4100 10.4146 10.4503 10.4503 10.6934 10.6934 10.7062 10.7252 11.1196 11.1196 11.1236 11.1422 11.6027 11.6027 11.6522 11.6653 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 0.1034 0.0760 0.0059 0.0059 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 ( 8609 PWs) bands (ev): -32.5667 -32.5667 -32.5631 -32.5631 -32.5627 -32.5627 -31.9402 -31.9402 -31.9018 -31.9018 -31.9015 -31.9015 -13.5659 -13.5650 -13.5579 -13.5564 -13.5511 -13.5505 -13.0166 -13.0152 -13.0014 -13.0000 -12.8791 -12.8790 -12.1601 -12.1589 -12.1387 -12.1364 -12.1236 -12.1235 -12.1156 -12.1122 -12.1039 -12.1020 -12.0847 -12.0839 -11.6624 -11.6578 -11.6240 -11.6187 -11.4990 -11.4973 -11.4361 -11.4358 -11.4204 -11.4182 -11.3821 -11.3810 0.5204 0.5205 1.0225 1.0226 6.0390 6.0841 6.1656 6.2368 6.7027 6.7305 7.5547 7.6286 7.7721 7.8505 8.5357 8.5368 8.6383 8.6453 8.7924 8.8174 8.9983 9.0184 9.1383 9.1430 9.2038 9.2616 9.2890 9.3096 9.3240 9.4056 9.4497 9.4701 9.7575 9.7622 10.3728 10.3827 10.4758 10.4963 10.9584 10.9596 11.3146 11.3199 11.6087 11.6193 11.6575 11.6676 11.8213 11.8426 11.9259 11.9270 12.0404 12.0663 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 0.6391 0.4605 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2779 ( 8597 PWs) bands (ev): -32.5658 -32.5658 -32.5625 -32.5625 -32.5621 -32.5621 -31.9399 -31.9399 -31.9013 -31.9013 -31.9011 -31.9011 -13.5673 -13.5666 -13.5609 -13.5599 -13.5534 -13.5530 -13.0182 -13.0162 -13.0064 -13.0048 -12.8878 -12.8869 -12.1691 -12.1675 -12.1435 -12.1410 -12.1318 -12.1229 -12.1187 -12.1139 -12.1019 -12.0934 -12.0894 -12.0838 -11.6608 -11.6588 -11.6241 -11.6167 -11.5061 -11.5050 -11.4420 -11.4407 -11.4332 -11.4272 -11.3829 -11.3826 0.6354 0.6357 1.0613 1.0619 6.2147 6.2455 6.3213 6.3799 6.8309 6.8550 7.5509 7.6129 7.7897 7.8581 8.1725 8.1878 8.2856 8.2986 8.7941 8.8145 8.9655 8.9867 9.0716 9.0794 9.1596 9.2030 9.2094 9.2463 9.3896 9.4008 9.5437 9.5687 9.9759 9.9882 10.3181 10.3321 10.4340 10.4456 10.7807 10.7937 11.1112 11.1284 11.2243 11.2352 11.4187 11.4443 11.4811 11.4940 11.7478 11.7741 12.2255 12.2614 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 0.9899 0.9725 0.0193 0.0083 0.0000 0.0000 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 0.5559 ( 8599 PWs) bands (ev): -32.5640 -32.5640 -32.5612 -32.5612 -32.5608 -32.5608 -31.9391 -31.9391 -31.9003 -31.9003 -31.9002 -31.9002 -13.5718 -13.5713 -13.5686 -13.5682 -13.5575 -13.5573 -13.0231 -13.0203 -13.0164 -13.0151 -12.9067 -12.9056 -12.1860 -12.1842 -12.1574 -12.1547 -12.1398 -12.1296 -12.1202 -12.1174 -12.0970 -12.0948 -12.0841 -12.0800 -11.6617 -11.6592 -11.6231 -11.6152 -11.5236 -11.5226 -11.4592 -11.4557 -11.4497 -11.4449 -11.3869 -11.3858 0.9234 0.9238 1.1531 1.1539 6.5243 6.5717 6.7095 6.7930 6.8888 6.9357 7.2741 7.2901 7.4684 7.5601 7.7626 7.8109 7.8854 7.9408 8.9797 9.0018 9.0608 9.0729 9.0843 9.1038 9.1069 9.1233 9.1787 9.1939 9.7706 9.7869 9.8300 9.8441 9.9298 9.9514 10.1179 10.1366 10.3168 10.3353 10.6258 10.6458 10.7442 10.7606 10.7915 10.8097 11.0532 11.0754 11.1370 11.1495 11.7586 11.7984 11.9451 11.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9653 0.0000 0.0000 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 0.8338 ( 8557 PWs) bands (ev): -32.5625 -32.5625 -32.5601 -32.5601 -32.5597 -32.5597 -31.9385 -31.9385 -31.8995 -31.8995 -31.8995 -31.8995 -13.5773 -13.5761 -13.5756 -13.5745 -13.5599 -13.5597 -13.0304 -13.0274 -13.0226 -13.0195 -12.9217 -12.9211 -12.1978 -12.1961 -12.1699 -12.1668 -12.1421 -12.1377 -12.1175 -12.1168 -12.0987 -12.0965 -12.0783 -12.0752 -11.6632 -11.6607 -11.6209 -11.6175 -11.5388 -11.5380 -11.4727 -11.4701 -11.4581 -11.4559 -11.3897 -11.3892 1.1955 1.1963 1.2316 1.2325 6.1290 6.1296 6.8050 6.9177 6.9718 7.1256 7.2224 7.2475 7.5579 7.5835 7.8321 7.8493 7.9512 7.9731 8.9552 8.9594 8.9953 9.0027 9.0928 9.1090 9.1366 9.1507 9.3669 9.3848 9.4934 9.4997 9.9936 10.0036 10.0408 10.0423 10.0711 10.0754 10.4662 10.4782 10.5757 10.5759 10.5972 10.6083 10.6691 10.6754 10.7883 10.7991 10.9115 10.9206 11.7537 11.7835 11.8516 11.8808 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 0.0019 0.0008 0.0000 0.0000 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 ( 8616 PWs) bands (ev): -32.5653 -32.5653 -32.5643 -32.5643 -32.5629 -32.5629 -31.9407 -31.9407 -31.9017 -31.9017 -31.9012 -31.9012 -13.5676 -13.5676 -13.5555 -13.5555 -13.5505 -13.5505 -13.0083 -13.0083 -13.0037 -13.0037 -12.8833 -12.8833 -12.1487 -12.1487 -12.1408 -12.1408 -12.1324 -12.1324 -12.1103 -12.1103 -12.1012 -12.1012 -12.0910 -12.0910 -11.6601 -11.6601 -11.6090 -11.6090 -11.4953 -11.4953 -11.4343 -11.4343 -11.4285 -11.4285 -11.3874 -11.3874 0.6724 0.6724 0.8764 0.8764 5.7994 5.7994 6.0612 6.0612 7.1217 7.1217 7.5377 7.5377 7.8052 7.8052 8.5965 8.5965 8.7540 8.7540 8.8251 8.8251 8.9645 8.9645 9.0381 9.0381 9.2980 9.2980 9.3398 9.3398 9.4023 9.4023 9.5213 9.5213 10.0784 10.0784 10.2136 10.2136 10.2996 10.2996 10.8460 10.8460 11.4001 11.4001 11.7207 11.7207 11.7950 11.7950 11.8998 11.8998 11.9302 11.9303 11.9591 11.9592 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 0.9974 0.9974 0.0000 0.0000 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 0.2779 ( 8606 PWs) bands (ev): -32.5646 -32.5646 -32.5636 -32.5636 -32.5623 -32.5623 -31.9403 -31.9403 -31.9012 -31.9012 -31.9008 -31.9008 -13.5687 -13.5681 -13.5594 -13.5580 -13.5539 -13.5533 -13.0146 -13.0083 -13.0075 -13.0038 -12.8940 -12.8923 -12.1620 -12.1517 -12.1509 -12.1444 -12.1351 -12.1324 -12.1181 -12.1034 -12.1031 -12.0988 -12.0959 -12.0826 -11.6605 -11.6600 -11.6201 -11.6056 -11.5101 -11.4964 -11.4433 -11.4404 -11.4388 -11.4293 -11.3912 -11.3836 0.7665 0.7680 0.9378 0.9401 5.9607 5.9621 6.2014 6.2369 7.1722 7.1892 7.5666 7.6145 7.7636 7.8217 8.2526 8.2734 8.3287 8.3771 8.7263 8.7525 8.9493 8.9566 9.1423 9.1502 9.2037 9.2419 9.2571 9.2674 9.3953 9.4394 9.6137 9.6399 10.0409 10.0500 10.2095 10.2194 10.4494 10.4547 10.6801 10.6823 11.1317 11.1404 11.2513 11.2676 11.4108 11.4208 11.4298 11.4356 11.9520 11.9555 12.0815 12.0870 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 0.0063 0.0043 0.0000 0.0000 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 0.5559 ( 8596 PWs) bands (ev): -32.5631 -32.5631 -32.5620 -32.5620 -32.5609 -32.5609 -31.9393 -31.9393 -31.9003 -31.9003 -31.9001 -31.9001 -13.5718 -13.5707 -13.5654 -13.5652 -13.5612 -13.5604 -13.0230 -13.0151 -13.0127 -13.0080 -12.9166 -12.9145 -12.1772 -12.1655 -12.1626 -12.1578 -12.1471 -12.1397 -12.1161 -12.1092 -12.1003 -12.0992 -12.0862 -12.0787 -11.6639 -11.6588 -11.6284 -11.6132 -11.5314 -11.5140 -11.4581 -11.4576 -11.4526 -11.4409 -11.3899 -11.3823 1.0002 1.0025 1.0860 1.0891 6.3011 6.3352 6.6232 6.6962 6.9362 6.9462 7.3494 7.4179 7.5211 7.6111 7.8082 7.8687 7.9210 8.0053 8.9374 8.9786 9.0950 9.1014 9.1182 9.1423 9.2149 9.2261 9.2692 9.2779 9.6855 9.7061 9.7591 9.7737 9.8411 9.8421 10.0080 10.0256 10.4696 10.4901 10.6225 10.6238 10.7701 10.7712 10.9223 10.9260 10.9479 10.9572 11.1863 11.2018 11.7874 11.7964 12.0218 12.0253 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 0.0014 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 k = 0.0000-0.5774 0.8338 ( 8568 PWs) bands (ev): -32.5618 -32.5618 -32.5608 -32.5608 -32.5598 -32.5598 -31.9385 -31.9385 -31.8995 -31.8995 -31.8995 -31.8995 -13.5763 -13.5748 -13.5696 -13.5686 -13.5670 -13.5667 -13.0272 -13.0237 -13.0156 -13.0135 -12.9341 -12.9332 -12.1838 -12.1784 -12.1696 -12.1684 -12.1547 -12.1501 -12.1089 -12.1054 -12.1034 -12.0962 -12.0841 -12.0806 -11.6644 -11.6595 -11.6306 -11.6254 -11.5430 -11.5354 -11.4685 -11.4684 -11.4612 -11.4553 -11.3858 -11.3829 1.2148 1.2161 1.2179 1.2192 6.3090 6.3251 6.5416 6.6447 6.8594 6.9608 7.2443 7.2505 7.5629 7.5929 7.8437 7.8605 7.9120 7.9455 9.0515 9.0711 9.1512 9.1564 9.1684 9.1890 9.2237 9.2313 9.3409 9.3548 9.5262 9.5270 9.8458 9.8488 9.9355 9.9383 10.0033 10.0264 10.3687 10.4112 10.4879 10.4955 10.6098 10.6159 10.7333 10.7397 10.7462 10.7491 10.9035 10.9183 11.8694 11.8741 12.1757 12.1817 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 0.7054 0.0951 0.0004 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 k = 0.2500 0.4330-0.0000 ( 8597 PWs) bands (ev): -32.5655 -32.5655 -32.5639 -32.5639 -32.5631 -32.5631 -31.9408 -31.9408 -31.9015 -31.9015 -31.9013 -31.9013 -13.5678 -13.5678 -13.5549 -13.5549 -13.5510 -13.5510 -13.0092 -13.0092 -13.0027 -13.0027 -12.8834 -12.8834 -12.1498 -12.1498 -12.1401 -12.1401 -12.1312 -12.1312 -12.1091 -12.1091 -12.1031 -12.1031 -12.0912 -12.0912 -11.6582 -11.6582 -11.6108 -11.6108 -11.4961 -11.4961 -11.4342 -11.4342 -11.4278 -11.4278 -11.3874 -11.3874 0.6660 0.6660 0.8840 0.8840 5.6274 5.6274 6.4861 6.4861 6.7596 6.7596 7.5267 7.5267 7.9408 7.9408 8.6100 8.6100 8.7612 8.7612 8.8761 8.8761 8.9359 8.9359 9.0120 9.0120 9.3018 9.3018 9.3360 9.3360 9.4058 9.4058 9.5043 9.5043 9.9365 9.9365 10.2372 10.2372 10.4159 10.4159 10.9164 10.9164 11.3709 11.3709 11.6348 11.6349 11.6805 11.6805 11.7903 11.7903 11.8183 11.8183 11.8424 11.8424 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 0.0693 0.0693 0.0000 0.0000 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 0.2779 ( 8603 PWs) bands (ev): -32.5647 -32.5647 -32.5633 -32.5633 -32.5624 -32.5624 -31.9403 -31.9403 -31.9011 -31.9011 -31.9009 -31.9009 -13.5687 -13.5686 -13.5583 -13.5579 -13.5540 -13.5540 -13.0137 -13.0098 -13.0057 -13.0051 -12.8936 -12.8927 -12.1601 -12.1583 -12.1465 -12.1420 -12.1381 -12.1305 -12.1160 -12.1092 -12.1019 -12.1013 -12.0896 -12.0850 -11.6594 -11.6592 -11.6175 -11.6101 -11.5102 -11.4968 -11.4425 -11.4420 -11.4357 -11.4306 -11.3910 -11.3839 0.7610 0.7618 0.9452 0.9463 5.8089 5.8124 6.5673 6.6038 6.8586 6.8623 7.5918 7.6128 7.8863 7.9280 8.2674 8.2845 8.3289 8.3523 8.7572 8.7787 9.0156 9.0222 9.0585 9.0602 9.2064 9.2392 9.2510 9.2623 9.4101 9.4195 9.5794 9.5933 9.8744 9.8797 10.4447 10.4637 10.5101 10.5309 10.6394 10.6458 11.1110 11.1214 11.1750 11.1934 11.2773 11.2788 11.4774 11.4806 11.9752 11.9881 12.1996 12.2017 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 0.0089 0.0022 0.0001 0.0000 0.0000 0.0000 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 0.5559 ( 8588 PWs) bands (ev): -32.5631 -32.5631 -32.5619 -32.5619 -32.5610 -32.5610 -31.9393 -31.9393 -31.9002 -31.9002 -31.9001 -31.9001 -13.5713 -13.5710 -13.5657 -13.5654 -13.5610 -13.5604 -13.0197 -13.0166 -13.0118 -13.0109 -12.9160 -12.9147 -12.1739 -12.1731 -12.1572 -12.1563 -12.1497 -12.1394 -12.1143 -12.1114 -12.1014 -12.0994 -12.0826 -12.0809 -11.6627 -11.6602 -11.6248 -11.6171 -11.5311 -11.5138 -11.4601 -11.4573 -11.4470 -11.4444 -11.3902 -11.3824 0.9956 0.9968 1.0924 1.0940 6.2627 6.2768 6.6939 6.8061 6.8757 6.8916 7.4064 7.4645 7.5115 7.6239 7.8175 7.8252 7.9307 7.9974 8.9437 8.9759 9.0925 9.0926 9.1131 9.1374 9.2033 9.2100 9.2646 9.2649 9.6124 9.6130 9.7290 9.7487 9.8017 9.8062 10.2486 10.2551 10.4683 10.4805 10.6690 10.6695 10.7404 10.7440 10.8631 10.8918 10.9064 10.9200 11.1422 11.1453 11.8090 11.8221 12.0608 12.0715 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 0.9999 0.9999 0.0016 0.0006 0.0000 0.0000 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 0.8338 ( 8587 PWs) bands (ev): -32.5618 -32.5618 -32.5608 -32.5608 -32.5598 -32.5598 -31.9385 -31.9385 -31.8995 -31.8995 -31.8995 -31.8995 -13.5742 -13.5739 -13.5721 -13.5720 -13.5657 -13.5652 -13.0237 -13.0228 -13.0174 -13.0166 -12.9337 -12.9331 -12.1821 -12.1818 -12.1690 -12.1660 -12.1559 -12.1502 -12.1099 -12.1074 -12.0988 -12.0968 -12.0834 -12.0825 -11.6633 -11.6607 -11.6291 -11.6266 -11.5432 -11.5354 -11.4708 -11.4688 -11.4571 -11.4565 -11.3860 -11.3828 1.2117 1.2122 1.2217 1.2225 6.3066 6.3088 6.6221 6.6601 6.8032 6.8135 7.3201 7.3751 7.5528 7.5810 7.8453 7.8505 7.9100 7.9370 9.0887 9.0990 9.1253 9.1290 9.1587 9.1725 9.2133 9.2194 9.2783 9.3103 9.4256 9.4344 9.9045 9.9072 9.9596 9.9608 10.2056 10.2285 10.4216 10.4250 10.4689 10.4971 10.5560 10.5597 10.7220 10.7330 10.7563 10.7642 10.7973 10.8090 11.9270 11.9368 12.0292 12.0335 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 0.0468 0.0367 0.0015 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 the Fermi energy is 10.3806 ev ! total energy = -602.47344661 Ry Harris-Foulkes estimate = -602.47344661 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.28695304 Ry hartree contribution = 101.57052437 Ry xc contribution = -162.83524564 Ry ewald contribution = -405.92145783 Ry smearing contrib. (-TS) = -0.00031447 Ry convergence has been achieved in 17 iterations Writing output data file Y6FeSb2.save init_run : 17.93s CPU 29.74s WALL ( 1 calls) electrons : 306.06s CPU 313.29s WALL ( 1 calls) Called by init_run: wfcinit : 10.81s CPU 13.70s WALL ( 1 calls) potinit : 0.69s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 254.54s CPU 259.56s WALL ( 17 calls) sum_band : 37.26s CPU 37.75s WALL ( 17 calls) v_of_rho : 0.44s CPU 0.77s WALL ( 18 calls) v_h : 0.07s CPU 0.07s WALL ( 18 calls) v_xc : 0.37s CPU 0.61s WALL ( 18 calls) newd : 14.17s CPU 14.65s WALL ( 18 calls) mix_rho : 0.43s CPU 1.33s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.56s WALL ( 560 calls) cegterg : 243.37s CPU 248.20s WALL ( 272 calls) Called by sum_band: sum_band:bec : 4.75s CPU 4.88s WALL ( 272 calls) addusdens : 4.80s CPU 4.80s WALL ( 17 calls) Called by *egterg: h_psi : 122.55s CPU 124.98s WALL ( 1206 calls) s_psi : 20.72s CPU 20.82s WALL ( 1206 calls) g_psi : 0.21s CPU 0.20s WALL ( 918 calls) cdiaghg : 68.75s CPU 71.57s WALL ( 1190 calls) cegterg:over : 16.40s CPU 16.25s WALL ( 918 calls) cegterg:upda : 5.20s CPU 5.36s WALL ( 918 calls) cegterg:last : 2.81s CPU 2.86s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 83.75s CPU 84.54s WALL ( 1206 calls) h_psi:vnl : 38.52s CPU 40.09s WALL ( 1206 calls) add_vuspsi : 15.77s CPU 16.52s WALL ( 1206 calls) General routines calbec : 31.30s CPU 32.06s WALL ( 1478 calls) fft : 0.97s CPU 2.17s WALL ( 542 calls) ffts : 0.10s CPU 0.12s WALL ( 140 calls) fftw : 96.28s CPU 96.47s WALL ( 321360 calls) interpolate : 0.44s CPU 0.47s WALL ( 140 calls) Parallel routines fft_scatter : 60.89s CPU 60.55s WALL ( 322042 calls) PWSCF : 5m36.22s CPU 6m33.24s WALL This run was terminated on: 14:31:53 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=