Program PWSCF v.5.1.1 starts on 18Nov2015 at 14:22: 1 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 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 118 60 17 3756 1344 201 Max 119 61 18 3759 1367 203 Sum 5695 2905 817 180353 65145 9701 bravais-lattice index = 14 lattice parameter (alat) = 14.3374 a.u. unit-cell volume = 1324.4413 (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 = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.337351 celldm(2)= 1.000000 celldm(3)= 0.518914 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 0.518914 ) 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 1.927102 ) 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 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 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 0.2753003), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5506005), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8259008), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2753003), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5506005), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8259008), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2753003), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5506005), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8259008), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2753003), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5506005), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8259008), 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: 180353 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 65145 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 348, 100) NL pseudopotentials 0.81 Mb ( 174, 306) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3759) G-vector shells 0.01 Mb ( 1805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 348, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.93 Mb ( 306, 2, 100) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 83.98292, renormalised to 84.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 59.4 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 79.3 secs total energy = -687.12936063 Ry Harris-Foulkes estimate = -688.90762507 Ry estimated scf accuracy < 3.67152278 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 7.6 total cpu time spent up to now is 117.6 secs total energy = -687.38688497 Ry Harris-Foulkes estimate = -692.78429006 Ry estimated scf accuracy < 42.84193417 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 7.1 total cpu time spent up to now is 146.4 secs total energy = -688.82005575 Ry Harris-Foulkes estimate = -688.79204536 Ry estimated scf accuracy < 1.60066563 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.3 total cpu time spent up to now is 168.6 secs total energy = -688.62572930 Ry Harris-Foulkes estimate = -688.84113765 Ry estimated scf accuracy < 1.99133863 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 2.4 total cpu time spent up to now is 183.9 secs total energy = -688.72657045 Ry Harris-Foulkes estimate = -688.74371494 Ry estimated scf accuracy < 0.08252337 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 7.1 total cpu time spent up to now is 228.3 secs total energy = -688.73948867 Ry Harris-Foulkes estimate = -688.78171932 Ry estimated scf accuracy < 0.23131201 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 6.3 total cpu time spent up to now is 251.9 secs total energy = -688.76443703 Ry Harris-Foulkes estimate = -688.77356505 Ry estimated scf accuracy < 0.15054908 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 1.4 total cpu time spent up to now is 267.3 secs total energy = -688.76455090 Ry Harris-Foulkes estimate = -688.76760957 Ry estimated scf accuracy < 0.02832063 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 4.0 total cpu time spent up to now is 284.7 secs total energy = -688.76733328 Ry Harris-Foulkes estimate = -688.76761342 Ry estimated scf accuracy < 0.00699784 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.33E-06, avg # of iterations = 7.4 total cpu time spent up to now is 308.2 secs total energy = -688.76792926 Ry Harris-Foulkes estimate = -688.76797568 Ry estimated scf accuracy < 0.00270346 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.22E-06, avg # of iterations = 13.2 total cpu time spent up to now is 343.0 secs total energy = -688.76775376 Ry Harris-Foulkes estimate = -688.76815352 Ry estimated scf accuracy < 0.00402258 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-06, avg # of iterations = 2.8 total cpu time spent up to now is 358.6 secs total energy = -688.76801191 Ry Harris-Foulkes estimate = -688.76803114 Ry estimated scf accuracy < 0.00028005 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 8.5 total cpu time spent up to now is 392.9 secs total energy = -688.76810836 Ry Harris-Foulkes estimate = -688.76811510 Ry estimated scf accuracy < 0.00010440 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.6 total cpu time spent up to now is 406.8 secs total energy = -688.76810511 Ry Harris-Foulkes estimate = -688.76811142 Ry estimated scf accuracy < 0.00003653 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 5.0 total cpu time spent up to now is 429.8 secs total energy = -688.76810987 Ry Harris-Foulkes estimate = -688.76811803 Ry estimated scf accuracy < 0.00007199 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 443.2 secs total energy = -688.76810907 Ry Harris-Foulkes estimate = -688.76811145 Ry estimated scf accuracy < 0.00001724 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 4.4 total cpu time spent up to now is 463.5 secs total energy = -688.76811164 Ry Harris-Foulkes estimate = -688.76811206 Ry estimated scf accuracy < 0.00000079 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-10, avg # of iterations = 5.1 total cpu time spent up to now is 494.6 secs total energy = -688.76811225 Ry Harris-Foulkes estimate = -688.76811233 Ry estimated scf accuracy < 0.00000106 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 507.9 secs total energy = -688.76811214 Ry Harris-Foulkes estimate = -688.76811227 Ry estimated scf accuracy < 0.00000064 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 2.2 total cpu time spent up to now is 522.6 secs total energy = -688.76811216 Ry Harris-Foulkes estimate = -688.76811217 Ry estimated scf accuracy < 0.00000019 Ry iteration # 21 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 5.6 total cpu time spent up to now is 544.8 secs total energy = -688.76811218 Ry Harris-Foulkes estimate = -688.76811219 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 6.1 total cpu time spent up to now is 568.6 secs total energy = -688.76811219 Ry Harris-Foulkes estimate = -688.76811219 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 5.3 total cpu time spent up to now is 592.1 secs total energy = -688.76811219 Ry Harris-Foulkes estimate = -688.76811220 Ry estimated scf accuracy < 0.00000004 Ry iteration # 24 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.6 total cpu time spent up to now is 606.1 secs total energy = -688.76811218 Ry Harris-Foulkes estimate = -688.76811219 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 5.9 total cpu time spent up to now is 632.6 secs total energy = -688.76811219 Ry Harris-Foulkes estimate = -688.76811219 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.9 total cpu time spent up to now is 649.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8177 PWs) bands (ev): -39.6436 -39.6436 -39.6406 -39.6406 -39.6406 -39.6406 -39.1106 -39.1106 -39.0808 -39.0808 -39.0808 -39.0808 -18.6151 -18.6151 -18.6085 -18.6085 -18.6074 -18.6074 -18.1818 -18.1818 -18.1526 -18.1526 -18.1292 -18.1292 -18.1173 -18.1173 -18.1065 -18.1065 -18.1005 -18.1005 -18.0472 -18.0472 -18.0338 -18.0338 -18.0115 -18.0115 -17.6490 -17.6490 -17.6445 -17.6445 -17.5663 -17.5663 -17.5315 -17.5315 -17.5115 -17.5115 -17.4855 -17.4855 -0.2033 -0.2033 0.6680 0.6680 5.6812 5.6812 5.8800 5.8800 6.1722 6.1722 6.8918 6.8918 7.0883 7.0883 8.1017 8.1017 8.6709 8.6709 8.7850 8.7850 8.8379 8.8379 8.8759 8.8759 8.9225 8.9225 8.9276 8.9276 9.0216 9.0216 9.3986 9.3986 9.4155 9.4155 10.7065 10.7065 10.7372 10.7372 11.0005 11.0005 11.0043 11.0043 11.1434 11.1434 11.4139 11.4139 11.4688 11.4688 11.4729 11.4729 11.5149 11.5149 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 0.2753 ( 8225 PWs) bands (ev): -39.6430 -39.6430 -39.6403 -39.6403 -39.6403 -39.6403 -39.1104 -39.1104 -39.0806 -39.0806 -39.0806 -39.0806 -18.6166 -18.6166 -18.6117 -18.6113 -18.6079 -18.6079 -18.1786 -18.1786 -18.1741 -18.1651 -18.1312 -18.1312 -18.1255 -18.1255 -18.1124 -18.1013 -18.1013 -18.0810 -18.0547 -18.0380 -18.0380 -18.0307 -18.0119 -18.0119 -17.6499 -17.6499 -17.6429 -17.6429 -17.5713 -17.5669 -17.5337 -17.5337 -17.5164 -17.5164 -17.4880 -17.4857 -0.0552 -0.0552 0.7436 0.7436 5.8397 5.8397 6.0453 6.0480 6.3351 6.3351 6.9463 6.9463 7.1592 7.1637 7.8522 7.8522 8.2335 8.2335 8.6253 8.6253 8.7420 8.7420 8.7490 8.7798 8.8026 8.8409 8.8409 8.8441 9.2309 9.2309 9.2739 9.2893 9.6722 9.6722 10.4179 10.4179 10.4270 10.4354 10.8657 10.8657 10.9427 10.9606 10.9652 10.9652 11.1945 11.1946 11.2099 11.2132 11.5434 11.5435 11.6573 11.6616 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 0.5506 ( 8135 PWs) bands (ev): -39.6418 -39.6418 -39.6395 -39.6395 -39.6395 -39.6395 -39.1100 -39.1100 -39.0800 -39.0800 -39.0800 -39.0800 -18.6203 -18.6203 -18.6184 -18.6179 -18.6089 -18.6089 -18.2014 -18.1966 -18.1715 -18.1715 -18.1434 -18.1434 -18.1337 -18.1337 -18.1026 -18.1026 -18.0990 -18.0718 -18.0473 -18.0473 -18.0420 -18.0175 -18.0134 -18.0134 -17.6510 -17.6510 -17.6407 -17.6407 -17.5780 -17.5724 -17.5385 -17.5385 -17.5268 -17.5268 -17.4911 -17.4882 0.3307 0.3307 0.9312 0.9312 6.2238 6.2238 6.3068 6.3068 6.4616 6.4662 7.0081 7.0081 7.1980 7.1980 7.3464 7.3524 7.3603 7.3603 8.6664 8.6664 8.6877 8.7202 8.7215 8.7215 8.7435 8.7691 8.7691 8.7728 9.4945 9.4945 9.6912 9.6912 9.7237 9.7376 10.1607 10.1679 10.1679 10.1714 10.4535 10.4535 10.5018 10.5347 10.5444 10.5444 10.9995 10.9995 11.0115 11.0147 11.4972 11.4973 11.6529 11.6601 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 0.9949 0.9914 0.9914 0.9890 0.0000 0.0000 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 0.8259 ( 8135 PWs) bands (ev): -39.6408 -39.6408 -39.6388 -39.6388 -39.6388 -39.6388 -39.1097 -39.1097 -39.0795 -39.0795 -39.0795 -39.0795 -18.6240 -18.6237 -18.6236 -18.6236 -18.6098 -18.6098 -18.2188 -18.2174 -18.1657 -18.1657 -18.1580 -18.1580 -18.1343 -18.1343 -18.1033 -18.1033 -18.0849 -18.0751 -18.0556 -18.0556 -18.0248 -18.0154 -18.0151 -18.0151 -17.6516 -17.6516 -17.6402 -17.6402 -17.5815 -17.5789 -17.5421 -17.5421 -17.5344 -17.5344 -17.4927 -17.4914 0.7249 0.7249 1.1042 1.1042 5.4202 5.4202 6.4606 6.4606 6.8173 6.8173 6.8273 6.8299 7.3860 7.3860 7.5870 7.5870 7.6259 7.6286 8.5342 8.5458 8.5720 8.5720 8.6589 8.6589 8.7144 8.7259 8.8236 8.8236 9.2209 9.2209 9.8986 9.8986 9.8992 9.9007 10.0462 10.0462 10.0901 10.0939 10.1391 10.1391 10.5576 10.5576 10.5675 10.5843 10.8680 10.8680 10.8730 10.8809 11.2854 11.2855 11.3050 11.3050 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 0.9990 0.9990 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 ( 8182 PWs) bands (ev): -39.6431 -39.6431 -39.6409 -39.6409 -39.6407 -39.6407 -39.1108 -39.1108 -39.0808 -39.0808 -39.0806 -39.0806 -18.6158 -18.6153 -18.6104 -18.6095 -18.6056 -18.6052 -18.1851 -18.1832 -18.1588 -18.1548 -18.1241 -18.1229 -18.1161 -18.1159 -18.1067 -18.1064 -18.0921 -18.0905 -18.0582 -18.0551 -18.0339 -18.0282 -18.0166 -18.0141 -17.6513 -17.6498 -17.6400 -17.6382 -17.5658 -17.5654 -17.5309 -17.5309 -17.5140 -17.5137 -17.4879 -17.4878 -0.0951 -0.0951 0.5465 0.5465 5.4388 5.4851 5.5649 5.6313 6.2490 6.2723 7.2152 7.2674 7.4944 7.5571 8.1625 8.1638 8.5611 8.5629 8.6946 8.6955 8.7489 8.7704 8.8464 8.8536 8.9194 8.9558 8.9687 8.9981 9.1062 9.1665 9.3634 9.3788 9.6411 9.6448 10.3084 10.3197 10.3940 10.4115 10.7748 10.7749 11.0230 11.0248 11.2221 11.2275 11.4561 11.4626 11.4941 11.4990 11.5929 11.6032 11.6443 11.6549 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 0.0038 0.0016 0.0000 0.0000 0.0000 0.0000 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 0.2753 ( 8158 PWs) bands (ev): -39.6426 -39.6426 -39.6406 -39.6406 -39.6404 -39.6404 -39.1106 -39.1106 -39.0805 -39.0805 -39.0804 -39.0804 -18.6166 -18.6163 -18.6122 -18.6116 -18.6074 -18.6072 -18.1915 -18.1762 -18.1653 -18.1595 -18.1308 -18.1302 -18.1269 -18.1220 -18.1161 -18.1007 -18.0936 -18.0808 -18.0681 -18.0456 -18.0345 -18.0264 -18.0123 -18.0097 -17.6509 -17.6503 -17.6411 -17.6382 -17.5688 -17.5683 -17.5337 -17.5332 -17.5190 -17.5168 -17.4884 -17.4883 0.0454 0.0455 0.6338 0.6339 5.6196 5.6519 5.7319 5.7812 6.3893 6.4070 7.2603 7.3108 7.5398 7.5987 7.9266 7.9413 8.2183 8.2231 8.5197 8.5395 8.6290 8.6492 8.7528 8.7851 8.8274 8.8470 8.8737 8.8815 9.1367 9.1560 9.3145 9.3349 9.8602 9.8697 10.2248 10.2315 10.3385 10.3434 10.6303 10.6400 10.9294 10.9398 10.9813 10.9894 11.1379 11.1476 11.2238 11.2257 11.4851 11.4961 11.7843 11.7998 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 0.6385 0.5193 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 k = 0.0000 0.2887 0.5506 ( 8141 PWs) bands (ev): -39.6415 -39.6415 -39.6397 -39.6397 -39.6395 -39.6395 -39.1101 -39.1101 -39.0800 -39.0800 -39.0799 -39.0799 -18.6199 -18.6193 -18.6176 -18.6169 -18.6105 -18.6102 -18.2036 -18.1911 -18.1701 -18.1679 -18.1441 -18.1382 -18.1349 -18.1315 -18.1122 -18.1041 -18.0959 -18.0771 -18.0632 -18.0505 -18.0410 -18.0258 -18.0004 -17.9994 -17.6517 -17.6507 -17.6422 -17.6392 -17.5757 -17.5753 -17.5397 -17.5391 -17.5273 -17.5246 -17.4897 -17.4896 0.4098 0.4099 0.8515 0.8517 6.0138 6.0652 6.1382 6.2086 6.4691 6.4976 6.9008 6.9101 7.1751 7.2627 7.4803 7.5611 7.6965 7.7386 8.5859 8.6035 8.6641 8.6743 8.7245 8.7431 8.7801 8.7972 8.8369 8.8383 9.5244 9.5301 9.6022 9.6118 9.7028 9.7041 9.9794 9.9854 10.1779 10.1886 10.4746 10.4915 10.6065 10.6205 10.6656 10.6800 10.8401 10.8510 10.9040 10.9144 11.4598 11.4785 11.5966 11.6079 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 0.9823 0.9620 0.0000 0.0000 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 0.8259 ( 8123 PWs) bands (ev): -39.6406 -39.6406 -39.6391 -39.6391 -39.6388 -39.6388 -39.1096 -39.1096 -39.0795 -39.0795 -39.0795 -39.0795 -18.6234 -18.6227 -18.6224 -18.6218 -18.6122 -18.6120 -18.2143 -18.2102 -18.1809 -18.1734 -18.1511 -18.1458 -18.1324 -18.1288 -18.1063 -18.1042 -18.0910 -18.0759 -18.0662 -18.0640 -18.0385 -18.0313 -17.9925 -17.9916 -17.6526 -17.6518 -17.6422 -17.6409 -17.5814 -17.5813 -17.5444 -17.5441 -17.5322 -17.5309 -17.4907 -17.4907 0.7778 0.7779 1.0547 1.0548 5.5438 5.5442 6.2959 6.3688 6.5462 6.6743 6.7296 6.7676 7.2715 7.3149 7.6195 7.6463 7.7553 7.7596 8.5992 8.6115 8.6568 8.6638 8.6815 8.7098 8.7388 8.7429 8.9725 8.9849 9.2542 9.2602 9.5866 9.5934 9.7166 9.7270 9.9979 9.9989 10.3015 10.3105 10.3587 10.3649 10.4504 10.4577 10.4985 10.5051 10.6029 10.6093 10.7125 10.7221 11.3996 11.4122 11.4806 11.4914 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 0.0032 0.0001 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 k = 0.0000-0.5774 0.0000 ( 8152 PWs) bands (ev): -39.6422 -39.6422 -39.6417 -39.6417 -39.6409 -39.6409 -39.1110 -39.1110 -39.0807 -39.0807 -39.0805 -39.0805 -18.6167 -18.6167 -18.6090 -18.6090 -18.6051 -18.6051 -18.1889 -18.1889 -18.1534 -18.1534 -18.1229 -18.1229 -18.1145 -18.1145 -18.1065 -18.1065 -18.0808 -18.0808 -18.0652 -18.0652 -18.0299 -18.0299 -18.0197 -18.0197 -17.6504 -17.6504 -17.6350 -17.6350 -17.5650 -17.5650 -17.5302 -17.5302 -17.5165 -17.5165 -17.4900 -17.4900 0.0854 0.0854 0.3543 0.3543 5.1664 5.1664 5.4482 5.4482 6.8414 6.8414 7.1990 7.1990 7.5749 7.5749 8.2298 8.2298 8.5335 8.5335 8.7201 8.7201 8.7447 8.7447 8.8129 8.8129 9.0400 9.0400 9.1463 9.1463 9.1826 9.1826 9.2731 9.2731 9.9238 9.9238 10.0558 10.0558 10.0985 10.0985 10.6636 10.6636 11.0730 11.0730 11.3437 11.3437 11.5236 11.5236 11.5335 11.5335 11.5641 11.5641 11.5830 11.5830 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 0.9999 0.9999 0.0000 0.0000 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 0.2753 ( 8144 PWs) bands (ev): -39.6418 -39.6418 -39.6412 -39.6412 -39.6405 -39.6405 -39.1108 -39.1108 -39.0805 -39.0805 -39.0803 -39.0803 -18.6171 -18.6170 -18.6113 -18.6108 -18.6076 -18.6073 -18.1980 -18.1772 -18.1606 -18.1495 -18.1338 -18.1310 -18.1256 -18.1192 -18.1153 -18.0992 -18.0868 -18.0856 -18.0797 -18.0510 -18.0335 -18.0246 -18.0114 -18.0086 -17.6508 -17.6505 -17.6397 -17.6338 -17.5704 -17.5662 -17.5339 -17.5328 -17.5212 -17.5170 -17.4915 -17.4887 0.2124 0.2127 0.4590 0.4594 5.3456 5.3466 5.5998 5.6197 6.9140 6.9229 7.2815 7.2983 7.5711 7.6287 8.1106 8.1138 8.1650 8.1829 8.3763 8.4004 8.6776 8.6801 8.7654 8.8010 8.8313 8.8314 8.8601 8.8678 9.2993 9.3135 9.3328 9.3810 9.9188 9.9245 10.0076 10.0089 10.3200 10.3236 10.5032 10.5064 10.9485 10.9547 11.0028 11.0163 11.0987 11.1035 11.2044 11.2082 11.4947 11.5072 11.8745 11.8760 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 0.0016 0.0012 0.0000 0.0000 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 0.5506 ( 8164 PWs) bands (ev): -39.6409 -39.6409 -39.6403 -39.6403 -39.6396 -39.6396 -39.1101 -39.1101 -39.0799 -39.0799 -39.0799 -39.0799 -18.6198 -18.6179 -18.6160 -18.6147 -18.6133 -18.6127 -18.2057 -18.1802 -18.1674 -18.1616 -18.1575 -18.1468 -18.1291 -18.1191 -18.1187 -18.1044 -18.0907 -18.0838 -18.0796 -18.0526 -18.0399 -18.0308 -17.9929 -17.9899 -17.6524 -17.6504 -17.6437 -17.6375 -17.5785 -17.5734 -17.5409 -17.5399 -17.5276 -17.5222 -17.4914 -17.4884 0.5388 0.5395 0.7227 0.7235 5.7845 5.8024 6.0267 6.0745 6.6142 6.6393 6.9923 7.0633 7.2704 7.3402 7.5303 7.5651 7.7429 7.8022 8.5354 8.5741 8.7024 8.7067 8.7481 8.7705 8.8174 8.8334 8.8819 8.8841 9.4543 9.4688 9.5448 9.5744 9.6266 9.6297 9.8696 9.8791 10.3302 10.3435 10.4593 10.4658 10.6131 10.6193 10.7000 10.7150 10.7568 10.7682 10.9372 10.9521 11.4268 11.4410 11.7424 11.7497 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 0.0008 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 0.8259 ( 8136 PWs) bands (ev): -39.6401 -39.6401 -39.6395 -39.6395 -39.6389 -39.6389 -39.1096 -39.1096 -39.0795 -39.0795 -39.0795 -39.0795 -18.6229 -18.6218 -18.6179 -18.6177 -18.6175 -18.6167 -18.2083 -18.1988 -18.1807 -18.1797 -18.1626 -18.1577 -18.1199 -18.1139 -18.1100 -18.1011 -18.0985 -18.0751 -18.0730 -18.0715 -18.0438 -18.0405 -17.9811 -17.9800 -17.6527 -17.6509 -17.6451 -17.6430 -17.5835 -17.5813 -17.5458 -17.5455 -17.5307 -17.5282 -17.4900 -17.4888 0.8623 0.8628 0.9740 0.9746 5.7581 5.7711 6.0206 6.1109 6.3768 6.4863 6.6544 6.6669 7.4061 7.4248 7.6135 7.6287 7.8052 7.8233 8.6112 8.6320 8.6839 8.6898 8.8305 8.8522 8.8874 8.8993 8.9595 8.9658 9.2205 9.2236 9.3597 9.3610 9.7215 9.7295 9.8967 9.9100 10.2216 10.2543 10.3766 10.3767 10.4450 10.4463 10.4997 10.5004 10.6157 10.6211 10.6567 10.6703 11.4950 11.5001 11.7262 11.7273 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 0.6912 0.1676 0.0000 0.0000 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 ( 8150 PWs) bands (ev): -39.6424 -39.6424 -39.6414 -39.6414 -39.6410 -39.6410 -39.1110 -39.1110 -39.0807 -39.0807 -39.0805 -39.0805 -18.6168 -18.6168 -18.6083 -18.6083 -18.6055 -18.6055 -18.1899 -18.1899 -18.1504 -18.1504 -18.1252 -18.1252 -18.1132 -18.1132 -18.1067 -18.1067 -18.0852 -18.0852 -18.0609 -18.0609 -18.0300 -18.0300 -18.0202 -18.0202 -17.6500 -17.6500 -17.6354 -17.6354 -17.5651 -17.5651 -17.5302 -17.5302 -17.5163 -17.5163 -17.4900 -17.4900 0.0801 0.0801 0.3613 0.3613 4.9461 4.9461 5.9935 5.9935 6.3473 6.3473 7.2201 7.2201 7.7153 7.7153 8.2442 8.2442 8.5910 8.5910 8.6675 8.6675 8.7357 8.7357 8.8024 8.8024 9.0292 9.0292 9.1067 9.1067 9.2337 9.2337 9.3240 9.3240 9.7373 9.7373 10.1041 10.1041 10.2463 10.2463 10.7166 10.7166 11.0613 11.0613 11.3019 11.3020 11.3093 11.3093 11.4484 11.4484 11.5305 11.5305 11.6060 11.6060 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 0.2663 0.2663 0.0000 0.0000 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 0.2753 ( 8149 PWs) bands (ev): -39.6419 -39.6419 -39.6410 -39.6410 -39.6406 -39.6406 -39.1108 -39.1108 -39.0804 -39.0804 -39.0803 -39.0803 -18.6172 -18.6172 -18.6106 -18.6104 -18.6078 -18.6078 -18.1984 -18.1774 -18.1582 -18.1518 -18.1325 -18.1319 -18.1251 -18.1176 -18.1168 -18.0990 -18.0896 -18.0844 -18.0747 -18.0595 -18.0284 -18.0244 -18.0118 -18.0092 -17.6505 -17.6504 -17.6385 -17.6355 -17.5704 -17.5662 -17.5337 -17.5332 -17.5201 -17.5179 -17.4914 -17.4887 0.2075 0.2076 0.4654 0.4656 5.1351 5.1369 6.1060 6.1283 6.4712 6.4722 7.3013 7.3168 7.7049 7.7307 8.0877 8.0931 8.2028 8.2063 8.3946 8.4210 8.7047 8.7147 8.7611 8.7634 8.8389 8.8418 8.8608 8.8845 9.2142 9.2352 9.4008 9.4165 9.7171 9.7254 10.2646 10.2734 10.3224 10.3431 10.4903 10.4935 10.9150 10.9203 10.9732 10.9896 10.9927 10.9932 11.2381 11.2426 11.6340 11.6348 11.7717 11.7766 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 0.0865 0.0473 0.0013 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 = 0.2500 0.4330 0.5506 ( 8147 PWs) bands (ev): -39.6409 -39.6409 -39.6402 -39.6402 -39.6396 -39.6396 -39.1101 -39.1101 -39.0799 -39.0799 -39.0799 -39.0799 -18.6189 -18.6187 -18.6158 -18.6156 -18.6131 -18.6124 -18.2043 -18.1812 -18.1688 -18.1626 -18.1536 -18.1512 -18.1287 -18.1201 -18.1162 -18.1003 -18.0962 -18.0820 -18.0725 -18.0602 -18.0392 -18.0312 -17.9914 -17.9905 -17.6519 -17.6509 -17.6422 -17.6391 -17.5784 -17.5734 -17.5406 -17.5403 -17.5260 -17.5236 -17.4914 -17.4884 0.5348 0.5351 0.7279 0.7284 5.6368 5.6442 6.3159 6.4127 6.5452 6.5586 6.9937 7.0480 7.1289 7.1954 7.5497 7.5673 7.8035 7.8381 8.5531 8.5861 8.6849 8.7239 8.7334 8.7446 8.8248 8.8392 8.8936 8.8951 9.3979 9.4016 9.5342 9.5396 9.5796 9.5849 10.0880 10.0945 10.2801 10.2890 10.4495 10.4554 10.5955 10.5963 10.7159 10.7429 10.7623 10.7705 10.8741 10.8808 11.5113 11.5238 11.6689 11.6694 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 0.0293 0.0155 0.0000 0.0000 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 0.8259 ( 8129 PWs) bands (ev): -39.6401 -39.6401 -39.6395 -39.6395 -39.6389 -39.6389 -39.1096 -39.1096 -39.0795 -39.0795 -39.0795 -39.0795 -18.6213 -18.6209 -18.6206 -18.6198 -18.6161 -18.6156 -18.2061 -18.1984 -18.1814 -18.1798 -18.1636 -18.1623 -18.1167 -18.1164 -18.1045 -18.1033 -18.0986 -18.0793 -18.0702 -18.0636 -18.0490 -18.0420 -17.9805 -17.9803 -17.6523 -17.6514 -17.6444 -17.6434 -17.5835 -17.5813 -17.5458 -17.5458 -17.5298 -17.5288 -17.4901 -17.4888 0.8587 0.8589 0.9783 0.9786 5.7515 5.7520 6.0780 6.1064 6.2806 6.2920 6.9063 6.9516 7.2616 7.2702 7.6158 7.6190 7.8244 7.8377 8.6349 8.6531 8.6894 8.6967 8.8017 8.8078 8.8761 8.8943 8.9240 8.9287 9.1388 9.1469 9.5139 9.5150 9.6481 9.6492 10.0229 10.0363 10.2961 10.3156 10.3284 10.3301 10.3947 10.3978 10.4946 10.5112 10.6011 10.6122 10.6330 10.6374 11.5467 11.5517 11.6207 11.6216 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 0.0092 0.0022 0.0009 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 the Fermi energy is 10.2325 ev ! total energy = -688.76811218 Ry Harris-Foulkes estimate = -688.76811219 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.07959157 Ry hartree contribution = 155.64449579 Ry xc contribution = -160.46811349 Ry ewald contribution = -432.86451271 Ry smearing contrib. (-TS) = -0.00039019 Ry convergence has been achieved in 26 iterations Writing output data file Sc6FeSb2.save init_run : 12.38s CPU 24.72s WALL ( 1 calls) electrons : 580.58s CPU 590.31s WALL ( 1 calls) Called by init_run: wfcinit : 6.47s CPU 9.42s WALL ( 1 calls) potinit : 0.58s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 486.52s CPU 492.87s WALL ( 26 calls) sum_band : 63.57s CPU 64.06s WALL ( 26 calls) v_of_rho : 0.98s CPU 2.90s WALL ( 27 calls) v_h : 0.07s CPU 0.55s WALL ( 27 calls) v_xc : 0.90s CPU 2.04s WALL ( 27 calls) newd : 28.67s CPU 28.97s WALL ( 27 calls) mix_rho : 1.09s CPU 1.73s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.84s WALL ( 848 calls) cegterg : 469.72s CPU 475.91s WALL ( 416 calls) Called by sum_band: sum_band:bec : 7.17s CPU 7.36s WALL ( 416 calls) addusdens : 11.68s CPU 11.72s WALL ( 26 calls) Called by *egterg: h_psi : 202.66s CPU 206.83s WALL ( 2367 calls) s_psi : 32.89s CPU 32.99s WALL ( 2367 calls) g_psi : 0.33s CPU 0.33s WALL ( 1935 calls) cdiaghg : 167.52s CPU 168.57s WALL ( 2351 calls) cegterg:over : 29.12s CPU 28.74s WALL ( 1935 calls) cegterg:upda : 10.06s CPU 10.40s WALL ( 1935 calls) cegterg:last : 4.33s CPU 4.42s WALL ( 416 calls) Called by h_psi: h_psi:vloc : 142.92s CPU 145.49s WALL ( 2367 calls) h_psi:vnl : 59.38s CPU 60.85s WALL ( 2367 calls) add_vuspsi : 25.04s CPU 26.27s WALL ( 2367 calls) General routines calbec : 47.01s CPU 47.11s WALL ( 2783 calls) fft : 2.75s CPU 5.04s WALL ( 821 calls) ffts : 0.59s CPU 0.73s WALL ( 212 calls) fftw : 162.26s CPU 163.32s WALL ( 510136 calls) interpolate : 1.28s CPU 1.47s WALL ( 212 calls) Parallel routines fft_scatter : 109.46s CPU 107.67s WALL ( 511169 calls) PWSCF : 10m 4.80s CPU 11m 6.19s WALL This run was terminated on: 14:33: 6 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=