Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:58:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 14 2227 2227 316 Max 55 55 15 2232 2232 323 Sum 3889 3889 1069 160549 160549 22995 bravais-lattice index = 14 lattice parameter (alat) = 13.2902 a.u. unit-cell volume = 1659.8998 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.290224 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Fe read from file: /users/gautes/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. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 160549 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 558, 230) NL pseudopotentials 2.46 Mb ( 279, 578) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2229) G-vector shells 0.01 Mb ( 750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.83 Mb ( 558, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 4.06 Mb ( 578, 2, 230) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 191.99689, renormalised to 192.00000 Starting wfc are 242 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 88.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 45.2 secs total energy = -2476.55177691 Ry Harris-Foulkes estimate = -2478.20936453 Ry estimated scf accuracy < 2.25554414 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.3 total cpu time spent up to now is 77.4 secs total energy = -2475.18493520 Ry Harris-Foulkes estimate = -2478.73754912 Ry estimated scf accuracy < 11.40337031 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 107.0 secs total energy = -2476.33021867 Ry Harris-Foulkes estimate = -2479.26991890 Ry estimated scf accuracy < 18.35455164 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.5 total cpu time spent up to now is 130.4 secs total energy = -2476.58865289 Ry Harris-Foulkes estimate = -2477.83693921 Ry estimated scf accuracy < 13.44368723 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 152.2 secs total energy = -2477.44426108 Ry Harris-Foulkes estimate = -2477.63704277 Ry estimated scf accuracy < 3.54994048 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 172.1 secs total energy = -2477.46220886 Ry Harris-Foulkes estimate = -2477.50059229 Ry estimated scf accuracy < 0.97830701 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 191.9 secs total energy = -2477.47013841 Ry Harris-Foulkes estimate = -2477.47292658 Ry estimated scf accuracy < 0.27114400 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 211.8 secs total energy = -2477.46882675 Ry Harris-Foulkes estimate = -2477.47180171 Ry estimated scf accuracy < 0.22845489 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.6 total cpu time spent up to now is 233.2 secs total energy = -2477.46382129 Ry Harris-Foulkes estimate = -2477.46935977 Ry estimated scf accuracy < 0.16270007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 253.2 secs total energy = -2477.46272238 Ry Harris-Foulkes estimate = -2477.46515980 Ry estimated scf accuracy < 0.04374079 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 2.7 total cpu time spent up to now is 274.9 secs total energy = -2477.46371157 Ry Harris-Foulkes estimate = -2477.46377664 Ry estimated scf accuracy < 0.00043330 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 5.2 total cpu time spent up to now is 302.9 secs total energy = -2477.46376201 Ry Harris-Foulkes estimate = -2477.46380893 Ry estimated scf accuracy < 0.00065436 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 323.0 secs total energy = -2477.46378655 Ry Harris-Foulkes estimate = -2477.46378883 Ry estimated scf accuracy < 0.00002692 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 1.1 total cpu time spent up to now is 343.1 secs total energy = -2477.46378809 Ry Harris-Foulkes estimate = -2477.46378842 Ry estimated scf accuracy < 0.00000671 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 1.1 total cpu time spent up to now is 363.1 secs total energy = -2477.46378828 Ry Harris-Foulkes estimate = -2477.46378829 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 393.0 secs total energy = -2477.46378831 Ry Harris-Foulkes estimate = -2477.46378831 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-12, avg # of iterations = 1.1 total cpu time spent up to now is 413.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19987 PWs) bands (ev): -80.2569 -80.2569 -80.2463 -80.2463 -80.2463 -80.2463 -80.2463 -80.2463 -80.2366 -80.2366 -80.2366 -80.2366 -80.2366 -80.2366 -80.2233 -80.2233 -45.9864 -45.9864 -45.9690 -45.9690 -45.9659 -45.9659 -45.9659 -45.9659 -45.9443 -45.9443 -45.9443 -45.9443 -45.9406 -45.9406 -45.9152 -45.9152 -44.2956 -44.2956 -44.2956 -44.2956 -44.2861 -44.2861 -44.2861 -44.2861 -44.2486 -44.2486 -44.2486 -44.2486 -44.2389 -44.2389 -44.2276 -44.2276 -44.2276 -44.2276 -44.2143 -44.2143 -44.1713 -44.1713 -44.1713 -44.1713 -44.1605 -44.1605 -44.1582 -44.1582 -44.1582 -44.1582 -44.1341 -44.1341 -3.6190 -3.6190 -2.3963 -2.3963 -2.3963 -2.3963 -2.3961 -2.3961 -1.9931 -1.9931 -1.9931 -1.9931 -1.9614 -1.9614 -1.6466 -1.6466 4.4763 4.4763 4.9296 4.9296 4.9296 4.9296 4.9316 4.9316 5.0769 5.0769 5.0769 5.0769 5.0784 5.0784 6.7798 6.7798 6.7798 6.7798 6.8009 6.8009 6.8071 6.8071 6.8071 6.8071 7.2336 7.2336 7.2348 7.2348 7.2348 7.2348 7.2853 7.2853 7.2898 7.2898 7.2898 7.2898 7.4476 7.4476 7.4476 7.4476 7.4602 7.4602 7.7093 7.7093 7.7438 7.7438 7.7438 7.7438 8.8157 8.8157 8.9587 8.9587 8.9587 8.9587 9.1469 9.1469 9.1469 9.1469 9.1801 9.1801 9.5729 9.5729 9.6569 9.6569 9.6569 9.6569 10.1845 10.1845 10.1845 10.1845 10.2240 10.2240 10.5556 10.5556 10.5556 10.5556 10.5712 10.5712 10.5712 10.5712 10.8056 10.8056 10.8056 10.8056 10.8110 10.8110 10.9103 10.9103 10.9259 10.9259 10.9259 10.9259 10.9552 10.9552 10.9552 10.9552 11.0090 11.0090 11.0676 11.0676 11.0676 11.0676 11.1100 11.1100 11.2587 11.2587 11.3170 11.3170 11.3170 11.3170 11.3546 11.3546 11.3546 11.3546 11.4297 11.4297 13.3276 13.3276 13.3276 13.3276 13.3850 13.3850 13.4014 13.4014 13.4014 13.4014 13.4943 13.4943 13.4943 13.4943 13.5370 13.5370 13.8756 13.8756 13.8878 13.8878 13.8878 13.8878 15.2622 15.2622 16.1274 16.1274 16.7837 16.7837 16.7944 16.7944 16.7944 16.7944 16.9134 16.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3062 ( 20014 PWs) bands (ev): -80.2576 -80.2576 -80.2463 -80.2463 -80.2462 -80.2462 -80.2462 -80.2462 -80.2360 -80.2360 -80.2358 -80.2358 -80.2358 -80.2358 -80.2259 -80.2259 -45.9877 -45.9877 -45.9686 -45.9686 -45.9657 -45.9657 -45.9655 -45.9655 -45.9442 -45.9442 -45.9440 -45.9440 -45.9402 -45.9402 -45.9159 -45.9159 -44.2957 -44.2957 -44.2955 -44.2955 -44.2864 -44.2864 -44.2860 -44.2860 -44.2492 -44.2492 -44.2491 -44.2491 -44.2386 -44.2386 -44.2275 -44.2275 -44.2272 -44.2272 -44.2133 -44.2133 -44.1721 -44.1721 -44.1714 -44.1714 -44.1596 -44.1596 -44.1591 -44.1591 -44.1585 -44.1585 -44.1340 -44.1340 -3.4673 -3.4673 -2.5765 -2.5765 -2.3584 -2.3584 -2.3581 -2.3581 -2.0498 -2.0498 -2.0494 -2.0494 -1.9571 -1.9571 -1.7134 -1.7134 4.7056 4.7056 5.0397 5.0397 5.1149 5.1149 5.1164 5.1164 5.2472 5.2472 5.2501 5.2501 5.3188 5.3188 6.5673 6.5673 6.7291 6.7291 6.7295 6.7295 6.7679 6.7679 6.7711 6.7711 7.0588 7.0588 7.0631 7.0631 7.0795 7.0795 7.1016 7.1016 7.2496 7.2496 7.2519 7.2519 7.3926 7.3926 7.3940 7.3940 7.4147 7.4147 7.5925 7.5925 7.6040 7.6040 7.6203 7.6203 8.9946 8.9946 8.9976 8.9976 9.0474 9.0474 9.1266 9.1266 9.1405 9.1405 9.1896 9.1896 9.6555 9.6555 9.7198 9.7198 9.7851 9.7851 10.1685 10.1685 10.1696 10.1696 10.1839 10.1839 10.2206 10.2206 10.2579 10.2579 10.5820 10.5820 10.5888 10.5888 10.6242 10.6242 10.6551 10.6551 10.8612 10.8612 10.8656 10.8656 10.8874 10.8874 10.9243 10.9243 10.9329 10.9329 10.9682 10.9682 11.0476 11.0476 11.1396 11.1396 11.2125 11.2125 11.3431 11.3431 11.4137 11.4137 11.4419 11.4419 11.4918 11.4918 11.4945 11.4945 11.5382 11.5382 11.5545 11.5545 13.0067 13.0067 13.0308 13.0308 13.0459 13.0459 13.1680 13.1680 13.1695 13.1695 13.2047 13.2047 13.2665 13.2665 13.4097 13.4097 13.4482 13.4482 13.9016 13.9016 13.9039 13.9039 15.9466 15.9466 16.4695 16.4695 16.9616 16.9616 17.1098 17.1098 17.1108 17.1108 17.6178 17.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 20070 PWs) bands (ev): -80.2582 -80.2582 -80.2471 -80.2471 -80.2467 -80.2467 -80.2467 -80.2467 -80.2361 -80.2361 -80.2359 -80.2359 -80.2359 -80.2359 -80.2256 -80.2256 -45.9880 -45.9880 -45.9685 -45.9685 -45.9657 -45.9657 -45.9653 -45.9653 -45.9443 -45.9443 -45.9440 -45.9440 -45.9401 -45.9401 -45.9165 -45.9165 -44.2959 -44.2959 -44.2956 -44.2956 -44.2865 -44.2865 -44.2858 -44.2858 -44.2496 -44.2496 -44.2494 -44.2494 -44.2385 -44.2385 -44.2275 -44.2275 -44.2269 -44.2269 -44.2124 -44.2124 -44.1728 -44.1728 -44.1715 -44.1715 -44.1609 -44.1609 -44.1587 -44.1587 -44.1582 -44.1582 -44.1340 -44.1340 -3.1583 -3.1583 -2.9313 -2.9313 -2.2989 -2.2989 -2.2980 -2.2980 -2.1283 -2.1283 -2.1273 -2.1273 -1.8713 -1.8713 -1.8414 -1.8414 4.9919 4.9919 5.2323 5.2323 5.4019 5.4019 5.4041 5.4041 5.4294 5.4294 5.4352 5.4352 5.5743 5.5743 6.2378 6.2378 6.4835 6.4835 6.4867 6.4867 6.7178 6.7178 6.7182 6.7182 6.8709 6.8709 6.9510 6.9510 6.9556 6.9556 7.0189 7.0189 7.0554 7.0554 7.2050 7.2050 7.2060 7.2060 7.4028 7.4028 7.4038 7.4038 7.4548 7.4548 7.4704 7.4704 7.6804 7.6804 9.0434 9.0434 9.0541 9.0541 9.0941 9.0941 9.1141 9.1141 9.2109 9.2109 9.4241 9.4241 9.7664 9.7664 9.7888 9.7888 9.8513 9.8513 9.9203 9.9203 9.9245 9.9245 10.1088 10.1088 10.2044 10.2044 10.2924 10.2924 10.5777 10.5777 10.6036 10.6036 10.6157 10.6157 10.6185 10.6185 10.7627 10.7627 10.7684 10.7684 10.8724 10.8724 10.9054 10.9054 10.9056 10.9056 10.9939 10.9939 11.0080 11.0080 11.0405 11.0405 11.2002 11.2002 11.4893 11.4893 11.5198 11.5198 11.5752 11.5752 11.7543 11.7543 11.7743 11.7743 11.8972 11.8972 11.9014 11.9014 12.4197 12.4197 12.7230 12.7230 12.7304 12.7304 12.7413 12.7413 12.7562 12.7562 12.9584 12.9584 13.0465 13.0465 13.3698 13.3698 13.4017 13.4017 13.8951 13.8951 13.9132 13.9132 16.5589 16.5589 16.7545 16.7545 17.3034 17.3034 17.3595 17.3595 17.6665 17.6665 17.6840 17.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0020 0.0020 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 20014 PWs) bands (ev): -80.2576 -80.2576 -80.2463 -80.2463 -80.2462 -80.2462 -80.2462 -80.2462 -80.2360 -80.2360 -80.2358 -80.2358 -80.2358 -80.2358 -80.2259 -80.2259 -45.9877 -45.9877 -45.9686 -45.9686 -45.9657 -45.9657 -45.9655 -45.9655 -45.9442 -45.9442 -45.9440 -45.9440 -45.9402 -45.9402 -45.9159 -45.9159 -44.2957 -44.2957 -44.2955 -44.2955 -44.2864 -44.2864 -44.2860 -44.2860 -44.2492 -44.2492 -44.2491 -44.2491 -44.2386 -44.2386 -44.2275 -44.2275 -44.2272 -44.2272 -44.2133 -44.2133 -44.1721 -44.1721 -44.1714 -44.1714 -44.1596 -44.1596 -44.1591 -44.1591 -44.1585 -44.1585 -44.1340 -44.1340 -3.4673 -3.4673 -2.5765 -2.5765 -2.3584 -2.3584 -2.3581 -2.3581 -2.0498 -2.0498 -2.0494 -2.0494 -1.9571 -1.9571 -1.7134 -1.7134 4.7056 4.7056 5.0397 5.0397 5.1149 5.1149 5.1164 5.1164 5.2472 5.2472 5.2501 5.2501 5.3188 5.3188 6.5673 6.5673 6.7291 6.7291 6.7295 6.7295 6.7679 6.7679 6.7711 6.7711 7.0588 7.0588 7.0631 7.0631 7.0795 7.0795 7.1016 7.1016 7.2496 7.2496 7.2519 7.2519 7.3926 7.3926 7.3940 7.3940 7.4147 7.4147 7.5925 7.5925 7.6040 7.6040 7.6203 7.6203 8.9946 8.9946 8.9976 8.9976 9.0474 9.0474 9.1266 9.1266 9.1405 9.1405 9.1896 9.1896 9.6555 9.6555 9.7197 9.7197 9.7851 9.7851 10.1685 10.1685 10.1696 10.1696 10.1839 10.1839 10.2206 10.2206 10.2579 10.2579 10.5820 10.5820 10.5888 10.5888 10.6242 10.6242 10.6551 10.6551 10.8612 10.8612 10.8656 10.8656 10.8875 10.8875 10.9243 10.9243 10.9329 10.9329 10.9682 10.9682 11.0476 11.0476 11.1396 11.1396 11.2125 11.2125 11.3431 11.3431 11.4137 11.4137 11.4419 11.4419 11.4918 11.4918 11.4945 11.4945 11.5382 11.5382 11.5545 11.5545 13.0067 13.0067 13.0308 13.0308 13.0459 13.0459 13.1680 13.1680 13.1695 13.1695 13.2047 13.2047 13.2665 13.2665 13.4097 13.4097 13.4482 13.4482 13.9016 13.9016 13.9039 13.9039 15.9466 15.9466 16.4695 16.4695 16.9616 16.9616 17.1098 17.1098 17.1108 17.1108 17.6174 17.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 20019 PWs) bands (ev): -80.2580 -80.2580 -80.2463 -80.2463 -80.2463 -80.2463 -80.2463 -80.2463 -80.2358 -80.2358 -80.2358 -80.2358 -80.2358 -80.2358 -80.2259 -80.2259 -45.9878 -45.9878 -45.9685 -45.9685 -45.9658 -45.9658 -45.9653 -45.9653 -45.9443 -45.9443 -45.9439 -45.9439 -45.9401 -45.9401 -45.9161 -45.9161 -44.2956 -44.2956 -44.2956 -44.2956 -44.2862 -44.2862 -44.2862 -44.2862 -44.2495 -44.2495 -44.2490 -44.2490 -44.2385 -44.2385 -44.2273 -44.2273 -44.2272 -44.2272 -44.2130 -44.2130 -44.1720 -44.1720 -44.1717 -44.1717 -44.1596 -44.1596 -44.1592 -44.1592 -44.1586 -44.1586 -44.1339 -44.1339 -3.4176 -3.4176 -2.4654 -2.4654 -2.4173 -2.4173 -2.4172 -2.4172 -2.1836 -2.1836 -1.9930 -1.9930 -1.9852 -1.9852 -1.6938 -1.6938 4.7786 4.7786 5.1214 5.1214 5.1647 5.1647 5.1680 5.1680 5.3173 5.3173 5.3718 5.3718 5.3760 5.3760 6.4058 6.4058 6.6714 6.6714 6.7825 6.7825 6.7859 6.7859 6.8379 6.8379 6.9182 6.9182 6.9198 6.9198 7.0557 7.0557 7.0601 7.0601 7.1539 7.1539 7.2418 7.2418 7.4024 7.4024 7.4078 7.4078 7.4149 7.4149 7.5461 7.5461 7.5972 7.5972 7.6159 7.6159 8.9185 8.9185 9.0158 9.0158 9.0958 9.0958 9.1394 9.1394 9.1433 9.1433 9.1865 9.1865 9.6322 9.6322 9.7953 9.7953 9.8284 9.8284 9.9825 9.9825 10.1522 10.1522 10.2180 10.2180 10.2703 10.2703 10.4069 10.4069 10.5062 10.5062 10.5221 10.5221 10.5681 10.5681 10.6370 10.6370 10.8057 10.8057 10.8232 10.8232 10.8353 10.8353 10.8807 10.8807 11.0078 11.0078 11.1516 11.1516 11.1533 11.1533 11.1700 11.1700 11.1855 11.1855 11.2593 11.2593 11.3571 11.3571 11.3897 11.3897 11.4378 11.4378 11.5714 11.5714 11.6362 11.6362 11.6401 11.6401 12.7347 12.7347 12.9347 12.9347 13.0459 13.0459 13.0674 13.0674 13.2703 13.2703 13.2876 13.2876 13.2941 13.2941 13.3900 13.3900 13.6088 13.6088 13.6130 13.6130 13.6486 13.6486 16.1781 16.1781 16.7079 16.7079 17.2703 17.2703 17.4536 17.4536 17.4650 17.4650 17.4825 17.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9205 0.9205 0.8966 0.8966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 20052 PWs) bands (ev): -80.2582 -80.2582 -80.2471 -80.2471 -80.2467 -80.2467 -80.2464 -80.2464 -80.2360 -80.2360 -80.2358 -80.2358 -80.2358 -80.2358 -80.2253 -80.2253 -45.9881 -45.9881 -45.9684 -45.9684 -45.9658 -45.9658 -45.9652 -45.9652 -45.9443 -45.9443 -45.9439 -45.9439 -45.9400 -45.9400 -45.9167 -45.9167 -44.2958 -44.2958 -44.2957 -44.2957 -44.2863 -44.2863 -44.2860 -44.2860 -44.2498 -44.2498 -44.2493 -44.2493 -44.2384 -44.2384 -44.2273 -44.2273 -44.2269 -44.2269 -44.2121 -44.2121 -44.1726 -44.1726 -44.1719 -44.1719 -44.1606 -44.1606 -44.1594 -44.1594 -44.1578 -44.1578 -44.1338 -44.1338 -3.1278 -3.1278 -2.7550 -2.7550 -2.4772 -2.4772 -2.3832 -2.3832 -2.2360 -2.2360 -2.0429 -2.0429 -1.9118 -1.9118 -1.7636 -1.7636 5.0965 5.0965 5.3451 5.3451 5.4535 5.4535 5.4741 5.4741 5.5913 5.5913 5.6363 5.6363 5.6690 5.6690 6.0521 6.0521 6.2921 6.2921 6.3975 6.3975 6.5346 6.5346 6.6572 6.6572 6.7951 6.7951 6.8014 6.8014 6.9679 6.9679 7.1530 7.1530 7.1609 7.1609 7.1988 7.1988 7.2095 7.2095 7.3406 7.3406 7.3992 7.3992 7.4291 7.4291 7.4952 7.4952 7.6209 7.6209 8.9797 8.9797 9.0750 9.0750 9.1051 9.1051 9.1360 9.1360 9.1936 9.1936 9.3406 9.3406 9.6363 9.6363 9.6778 9.6778 9.9783 9.9783 10.0200 10.0200 10.1522 10.1522 10.1835 10.1835 10.2484 10.2484 10.3021 10.3021 10.4452 10.4452 10.5361 10.5361 10.5730 10.5730 10.6501 10.6501 10.6849 10.6849 10.7400 10.7400 10.8750 10.8750 10.8912 10.8912 10.9356 10.9356 10.9826 10.9826 11.1423 11.1423 11.1580 11.1580 11.2970 11.2970 11.3540 11.3540 11.4135 11.4135 11.4503 11.4503 11.4840 11.4840 11.6826 11.6826 12.0531 12.0531 12.1379 12.1379 12.3403 12.3403 12.6457 12.6457 12.7665 12.7665 12.7812 12.7812 12.9256 12.9256 12.9793 12.9793 13.1173 13.1173 13.1400 13.1400 13.2647 13.2647 13.5299 13.5299 13.8287 13.8287 16.9991 16.9991 17.2641 17.2641 17.6250 17.6250 17.8105 17.8105 17.9037 17.9037 18.0043 18.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2774 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 20067 PWs) bands (ev): -80.2579 -80.2579 -80.2468 -80.2468 -80.2467 -80.2467 -80.2467 -80.2467 -80.2364 -80.2364 -80.2362 -80.2362 -80.2358 -80.2358 -80.2255 -80.2255 -45.9880 -45.9880 -45.9685 -45.9685 -45.9657 -45.9657 -45.9655 -45.9655 -45.9443 -45.9443 -45.9440 -45.9440 -45.9401 -45.9401 -45.9164 -45.9164 -44.2959 -44.2959 -44.2956 -44.2956 -44.2863 -44.2863 -44.2860 -44.2860 -44.2495 -44.2495 -44.2494 -44.2494 -44.2385 -44.2385 -44.2274 -44.2274 -44.2270 -44.2270 -44.2124 -44.2124 -44.1726 -44.1726 -44.1718 -44.1718 -44.1603 -44.1603 -44.1591 -44.1591 -44.1582 -44.1582 -44.1339 -44.1339 -3.2412 -3.2412 -2.6744 -2.6744 -2.5333 -2.5333 -2.2993 -2.2993 -2.1269 -2.1269 -2.1128 -2.1128 -1.8931 -1.8931 -1.7746 -1.7746 5.0018 5.0018 5.2166 5.2166 5.3553 5.3553 5.3831 5.3831 5.4594 5.4594 5.5027 5.5027 5.5870 5.5870 6.1779 6.1779 6.4047 6.4047 6.5643 6.5643 6.6360 6.6360 6.7463 6.7463 6.8152 6.8152 6.8937 6.8937 6.9741 6.9741 7.1248 7.1248 7.1412 7.1412 7.2636 7.2636 7.2764 7.2764 7.3151 7.3151 7.4494 7.4494 7.4697 7.4697 7.4829 7.4829 7.5996 7.5996 9.0064 9.0064 9.0422 9.0422 9.0897 9.0897 9.1489 9.1489 9.1853 9.1853 9.3160 9.3160 9.6293 9.6293 9.8314 9.8314 9.8639 9.8639 9.9467 9.9467 10.1717 10.1717 10.1901 10.1901 10.2031 10.2031 10.2818 10.2818 10.4899 10.4899 10.5658 10.5658 10.6227 10.6227 10.6356 10.6356 10.7450 10.7450 10.7519 10.7519 10.7760 10.7760 10.9449 10.9449 11.0179 11.0179 11.0698 11.0698 11.1147 11.1147 11.1558 11.1558 11.2248 11.2248 11.3249 11.3249 11.4029 11.4029 11.4477 11.4477 11.5008 11.5008 11.5715 11.5715 11.9328 11.9328 11.9822 11.9822 12.5773 12.5773 12.7125 12.7125 12.8321 12.8321 12.9110 12.9110 12.9339 12.9339 13.0239 13.0239 13.0913 13.0913 13.2364 13.2364 13.3444 13.3444 13.4705 13.4705 13.9554 13.9554 16.7074 16.7074 17.0865 17.0865 17.3343 17.3343 17.7064 17.7064 17.7842 17.7842 17.8133 17.8133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 20070 PWs) bands (ev): -80.2582 -80.2582 -80.2471 -80.2471 -80.2467 -80.2467 -80.2467 -80.2467 -80.2362 -80.2362 -80.2359 -80.2359 -80.2359 -80.2359 -80.2256 -80.2256 -45.9880 -45.9880 -45.9685 -45.9685 -45.9657 -45.9657 -45.9653 -45.9653 -45.9443 -45.9443 -45.9440 -45.9440 -45.9401 -45.9401 -45.9165 -45.9165 -44.2959 -44.2959 -44.2956 -44.2956 -44.2865 -44.2865 -44.2858 -44.2858 -44.2496 -44.2496 -44.2494 -44.2494 -44.2385 -44.2385 -44.2275 -44.2275 -44.2269 -44.2269 -44.2124 -44.2124 -44.1728 -44.1728 -44.1715 -44.1715 -44.1609 -44.1609 -44.1587 -44.1587 -44.1582 -44.1582 -44.1340 -44.1340 -3.1583 -3.1583 -2.9313 -2.9313 -2.2989 -2.2989 -2.2980 -2.2980 -2.1283 -2.1283 -2.1273 -2.1273 -1.8713 -1.8713 -1.8414 -1.8414 4.9919 4.9919 5.2323 5.2323 5.4019 5.4019 5.4041 5.4041 5.4294 5.4294 5.4352 5.4352 5.5743 5.5743 6.2378 6.2378 6.4835 6.4835 6.4867 6.4867 6.7178 6.7178 6.7182 6.7182 6.8709 6.8709 6.9510 6.9510 6.9556 6.9556 7.0189 7.0189 7.0554 7.0554 7.2050 7.2050 7.2060 7.2060 7.4028 7.4028 7.4038 7.4038 7.4548 7.4548 7.4704 7.4704 7.6804 7.6804 9.0434 9.0434 9.0541 9.0541 9.0941 9.0941 9.1141 9.1141 9.2109 9.2109 9.4241 9.4241 9.7664 9.7664 9.7888 9.7888 9.8513 9.8513 9.9203 9.9203 9.9245 9.9245 10.1088 10.1088 10.2044 10.2044 10.2924 10.2924 10.5777 10.5777 10.6036 10.6036 10.6157 10.6157 10.6185 10.6185 10.7627 10.7627 10.7684 10.7684 10.8724 10.8724 10.9054 10.9054 10.9056 10.9056 10.9939 10.9939 11.0080 11.0080 11.0405 11.0405 11.2002 11.2002 11.4893 11.4893 11.5198 11.5198 11.5752 11.5752 11.7543 11.7543 11.7743 11.7743 11.8972 11.8972 11.9014 11.9014 12.4197 12.4197 12.7230 12.7230 12.7304 12.7304 12.7413 12.7413 12.7562 12.7562 12.9584 12.9584 13.0465 13.0465 13.3698 13.3698 13.4017 13.4017 13.8951 13.8951 13.9132 13.9132 16.5589 16.5589 16.7545 16.7545 17.3034 17.3034 17.3595 17.3595 17.6665 17.6665 17.6839 17.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0020 0.0020 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 20052 PWs) bands (ev): -80.2582 -80.2582 -80.2471 -80.2471 -80.2467 -80.2467 -80.2464 -80.2464 -80.2360 -80.2360 -80.2358 -80.2358 -80.2358 -80.2358 -80.2253 -80.2253 -45.9881 -45.9881 -45.9684 -45.9684 -45.9658 -45.9658 -45.9652 -45.9652 -45.9443 -45.9443 -45.9439 -45.9439 -45.9400 -45.9400 -45.9167 -45.9167 -44.2958 -44.2958 -44.2957 -44.2957 -44.2863 -44.2863 -44.2860 -44.2860 -44.2498 -44.2498 -44.2493 -44.2493 -44.2384 -44.2384 -44.2273 -44.2273 -44.2269 -44.2269 -44.2121 -44.2121 -44.1726 -44.1726 -44.1719 -44.1719 -44.1606 -44.1606 -44.1594 -44.1594 -44.1578 -44.1578 -44.1338 -44.1338 -3.1278 -3.1278 -2.7550 -2.7550 -2.4772 -2.4772 -2.3832 -2.3832 -2.2360 -2.2360 -2.0429 -2.0429 -1.9118 -1.9118 -1.7636 -1.7636 5.0965 5.0965 5.3451 5.3451 5.4535 5.4535 5.4741 5.4741 5.5913 5.5913 5.6363 5.6363 5.6690 5.6690 6.0521 6.0521 6.2921 6.2921 6.3975 6.3975 6.5346 6.5346 6.6572 6.6572 6.7951 6.7951 6.8014 6.8014 6.9679 6.9679 7.1530 7.1530 7.1609 7.1609 7.1988 7.1988 7.2095 7.2095 7.3406 7.3406 7.3992 7.3992 7.4291 7.4291 7.4952 7.4952 7.6209 7.6209 8.9797 8.9797 9.0750 9.0750 9.1051 9.1051 9.1360 9.1360 9.1936 9.1936 9.3406 9.3406 9.6363 9.6363 9.6778 9.6778 9.9783 9.9783 10.0200 10.0200 10.1522 10.1522 10.1835 10.1835 10.2484 10.2484 10.3021 10.3021 10.4452 10.4452 10.5361 10.5361 10.5730 10.5730 10.6501 10.6501 10.6849 10.6849 10.7400 10.7400 10.8750 10.8750 10.8912 10.8912 10.9356 10.9356 10.9826 10.9826 11.1423 11.1423 11.1580 11.1580 11.2970 11.2970 11.3540 11.3540 11.4135 11.4135 11.4503 11.4503 11.4840 11.4840 11.6826 11.6826 12.0531 12.0531 12.1379 12.1379 12.3403 12.3403 12.6457 12.6457 12.7665 12.7665 12.7812 12.7812 12.9256 12.9256 12.9793 12.9793 13.1173 13.1173 13.1400 13.1400 13.2647 13.2647 13.5299 13.5299 13.8287 13.8287 16.9991 16.9991 17.2641 17.2641 17.6250 17.6250 17.8105 17.8105 17.9037 17.9037 18.0043 18.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2774 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 20094 PWs) bands (ev): -80.2587 -80.2587 -80.2473 -80.2473 -80.2470 -80.2470 -80.2469 -80.2469 -80.2367 -80.2367 -80.2356 -80.2356 -80.2355 -80.2355 -80.2257 -80.2257 -45.9883 -45.9883 -45.9683 -45.9683 -45.9659 -45.9659 -45.9651 -45.9651 -45.9445 -45.9445 -45.9438 -45.9438 -45.9399 -45.9399 -45.9170 -45.9170 -44.2959 -44.2959 -44.2958 -44.2958 -44.2863 -44.2863 -44.2861 -44.2861 -44.2502 -44.2502 -44.2493 -44.2493 -44.2384 -44.2384 -44.2272 -44.2272 -44.2269 -44.2269 -44.2118 -44.2118 -44.1726 -44.1726 -44.1722 -44.1722 -44.1610 -44.1610 -44.1597 -44.1597 -44.1574 -44.1574 -44.1338 -44.1338 -3.0147 -3.0147 -2.7404 -2.7404 -2.4380 -2.4380 -2.4378 -2.4378 -2.4030 -2.4030 -2.0147 -2.0147 -1.9868 -1.9868 -1.7048 -1.7048 5.1555 5.1555 5.5722 5.5722 5.5765 5.5765 5.6164 5.6164 5.6455 5.6455 5.7122 5.7122 6.0241 6.0241 6.0333 6.0333 6.0833 6.0833 6.1056 6.1056 6.4971 6.4971 6.5071 6.5071 6.5109 6.5109 6.9075 6.9075 6.9645 6.9645 7.0622 7.0622 7.0725 7.0725 7.2476 7.2476 7.2659 7.2659 7.2741 7.2741 7.3648 7.3648 7.3710 7.3710 7.5908 7.5908 7.5991 7.5991 8.8994 8.8994 9.1247 9.1247 9.1305 9.1305 9.1360 9.1360 9.2021 9.2021 9.2575 9.2575 9.5473 9.5473 9.6098 9.6098 10.1227 10.1227 10.1544 10.1544 10.1750 10.1750 10.1902 10.1902 10.2607 10.2607 10.3959 10.3959 10.4039 10.4039 10.4101 10.4101 10.5932 10.5932 10.6277 10.6277 10.6985 10.6985 10.7326 10.7326 10.7709 10.7709 10.8077 10.8077 10.8776 10.8776 10.9287 10.9287 11.2010 11.2010 11.2170 11.2170 11.2517 11.2517 11.2602 11.2602 11.3250 11.3250 11.3366 11.3366 11.5577 11.5577 11.9073 11.9073 12.1080 12.1080 12.4424 12.4424 12.4642 12.4642 12.5110 12.5110 12.5857 12.5857 12.5858 12.5858 12.8623 12.8623 13.1502 13.1502 13.1555 13.1555 13.2098 13.2098 13.2184 13.2184 13.2312 13.2312 13.8166 13.8166 17.0667 17.0667 17.4980 17.4980 17.7463 17.7463 17.9465 17.9465 17.9652 17.9652 18.3066 18.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 20052 PWs) bands (ev): -80.2582 -80.2582 -80.2471 -80.2471 -80.2467 -80.2467 -80.2464 -80.2464 -80.2360 -80.2360 -80.2358 -80.2358 -80.2358 -80.2358 -80.2253 -80.2253 -45.9881 -45.9881 -45.9684 -45.9684 -45.9658 -45.9658 -45.9652 -45.9652 -45.9443 -45.9443 -45.9439 -45.9439 -45.9400 -45.9400 -45.9167 -45.9167 -44.2958 -44.2958 -44.2957 -44.2957 -44.2863 -44.2863 -44.2860 -44.2860 -44.2498 -44.2498 -44.2493 -44.2493 -44.2384 -44.2384 -44.2273 -44.2273 -44.2269 -44.2269 -44.2121 -44.2121 -44.1726 -44.1726 -44.1719 -44.1719 -44.1606 -44.1606 -44.1594 -44.1594 -44.1578 -44.1578 -44.1338 -44.1338 -3.1278 -3.1278 -2.7550 -2.7550 -2.4772 -2.4772 -2.3832 -2.3832 -2.2360 -2.2360 -2.0429 -2.0429 -1.9118 -1.9118 -1.7636 -1.7636 5.0965 5.0965 5.3451 5.3451 5.4535 5.4535 5.4741 5.4741 5.5913 5.5913 5.6363 5.6363 5.6690 5.6690 6.0521 6.0521 6.2921 6.2921 6.3975 6.3975 6.5346 6.5346 6.6572 6.6572 6.7951 6.7951 6.8014 6.8014 6.9679 6.9679 7.1530 7.1530 7.1609 7.1609 7.1988 7.1988 7.2095 7.2095 7.3406 7.3406 7.3992 7.3992 7.4291 7.4291 7.4952 7.4952 7.6209 7.6209 8.9797 8.9797 9.0750 9.0750 9.1051 9.1051 9.1360 9.1360 9.1936 9.1936 9.3406 9.3406 9.6363 9.6363 9.6778 9.6778 9.9783 9.9783 10.0200 10.0200 10.1522 10.1522 10.1835 10.1835 10.2484 10.2484 10.3021 10.3021 10.4452 10.4452 10.5361 10.5361 10.5730 10.5730 10.6501 10.6501 10.6849 10.6849 10.7400 10.7400 10.8750 10.8750 10.8912 10.8912 10.9356 10.9356 10.9826 10.9826 11.1423 11.1423 11.1580 11.1580 11.2970 11.2970 11.3540 11.3540 11.4135 11.4135 11.4503 11.4503 11.4840 11.4840 11.6826 11.6826 12.0531 12.0531 12.1379 12.1379 12.3403 12.3403 12.6457 12.6457 12.7665 12.7665 12.7812 12.7812 12.9256 12.9256 12.9793 12.9793 13.1173 13.1173 13.1400 13.1400 13.2647 13.2647 13.5299 13.5299 13.8287 13.8287 16.9991 16.9991 17.2641 17.2641 17.6250 17.6250 17.8105 17.8105 17.9037 17.9037 18.0043 18.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2774 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 20067 PWs) bands (ev): -80.2579 -80.2579 -80.2468 -80.2468 -80.2467 -80.2467 -80.2467 -80.2467 -80.2364 -80.2364 -80.2362 -80.2362 -80.2358 -80.2358 -80.2255 -80.2255 -45.9880 -45.9880 -45.9685 -45.9685 -45.9657 -45.9657 -45.9655 -45.9655 -45.9443 -45.9443 -45.9440 -45.9440 -45.9401 -45.9401 -45.9164 -45.9164 -44.2959 -44.2959 -44.2956 -44.2956 -44.2863 -44.2863 -44.2860 -44.2860 -44.2495 -44.2495 -44.2494 -44.2494 -44.2385 -44.2385 -44.2274 -44.2274 -44.2270 -44.2270 -44.2124 -44.2124 -44.1726 -44.1726 -44.1718 -44.1718 -44.1603 -44.1603 -44.1591 -44.1591 -44.1582 -44.1582 -44.1339 -44.1339 -3.2412 -3.2412 -2.6744 -2.6744 -2.5333 -2.5333 -2.2993 -2.2993 -2.1269 -2.1269 -2.1128 -2.1128 -1.8931 -1.8931 -1.7746 -1.7746 5.0018 5.0018 5.2166 5.2166 5.3553 5.3553 5.3831 5.3831 5.4594 5.4594 5.5027 5.5027 5.5870 5.5870 6.1779 6.1779 6.4047 6.4047 6.5643 6.5643 6.6360 6.6360 6.7463 6.7463 6.8152 6.8152 6.8937 6.8937 6.9741 6.9741 7.1248 7.1248 7.1412 7.1412 7.2636 7.2636 7.2764 7.2764 7.3151 7.3151 7.4494 7.4494 7.4697 7.4697 7.4829 7.4829 7.5996 7.5996 9.0064 9.0064 9.0422 9.0422 9.0897 9.0897 9.1489 9.1489 9.1853 9.1853 9.3160 9.3160 9.6293 9.6293 9.8314 9.8314 9.8639 9.8639 9.9467 9.9467 10.1717 10.1717 10.1901 10.1901 10.2031 10.2031 10.2818 10.2818 10.4899 10.4899 10.5658 10.5658 10.6227 10.6227 10.6356 10.6356 10.7450 10.7450 10.7519 10.7519 10.7760 10.7760 10.9449 10.9449 11.0179 11.0179 11.0698 11.0698 11.1147 11.1147 11.1558 11.1558 11.2248 11.2248 11.3249 11.3249 11.4029 11.4029 11.4477 11.4477 11.5008 11.5008 11.5715 11.5715 11.9328 11.9328 11.9822 11.9822 12.5773 12.5773 12.7125 12.7125 12.8321 12.8321 12.9110 12.9110 12.9339 12.9339 13.0239 13.0239 13.0913 13.0913 13.2364 13.2364 13.3444 13.3444 13.4705 13.4705 13.9554 13.9554 16.7074 16.7074 17.0865 17.0865 17.3343 17.3343 17.7064 17.7064 17.7842 17.7842 17.8133 17.8133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 20100 PWs) bands (ev): -80.2580 -80.2580 -80.2472 -80.2472 -80.2470 -80.2470 -80.2470 -80.2470 -80.2364 -80.2364 -80.2364 -80.2364 -80.2358 -80.2358 -80.2258 -80.2258 -45.9884 -45.9884 -45.9684 -45.9684 -45.9657 -45.9657 -45.9654 -45.9654 -45.9444 -45.9444 -45.9439 -45.9439 -45.9400 -45.9400 -45.9168 -45.9168 -44.2959 -44.2959 -44.2958 -44.2958 -44.2862 -44.2862 -44.2861 -44.2861 -44.2499 -44.2499 -44.2496 -44.2496 -44.2385 -44.2385 -44.2271 -44.2271 -44.2270 -44.2270 -44.2118 -44.2118 -44.1725 -44.1725 -44.1723 -44.1723 -44.1605 -44.1605 -44.1598 -44.1598 -44.1575 -44.1575 -44.1338 -44.1338 -2.9711 -2.9711 -2.6472 -2.6472 -2.6217 -2.6217 -2.6193 -2.6193 -2.1490 -2.1490 -2.0753 -2.0753 -1.8301 -1.8301 -1.8251 -1.8251 5.2615 5.2615 5.5328 5.5328 5.5470 5.5470 5.6301 5.6301 5.6346 5.6346 5.8463 5.8463 5.8605 5.8605 6.0442 6.0442 6.1120 6.1120 6.1169 6.1169 6.2041 6.2041 6.3180 6.3180 6.7828 6.7828 6.9724 6.9724 6.9843 6.9843 7.1462 7.1462 7.1701 7.1701 7.2184 7.2184 7.2225 7.2225 7.2580 7.2580 7.2917 7.2917 7.4800 7.4800 7.4800 7.4800 7.5756 7.5756 8.9813 8.9813 9.0757 9.0757 9.1055 9.1055 9.1420 9.1420 9.1819 9.1819 9.4514 9.4514 9.5687 9.5687 9.6079 9.6079 9.9717 9.9717 10.1609 10.1609 10.1656 10.1656 10.2264 10.2264 10.2678 10.2678 10.3062 10.3062 10.4583 10.4583 10.5284 10.5284 10.5289 10.5289 10.5519 10.5519 10.6729 10.6729 10.7155 10.7155 10.8372 10.8372 10.8686 10.8686 10.9582 10.9582 11.1044 11.1044 11.1261 11.1261 11.1605 11.1605 11.2640 11.2640 11.2919 11.2919 11.3414 11.3414 11.5763 11.5763 11.5831 11.5831 11.6378 11.6378 12.0668 12.0668 12.3526 12.3526 12.3814 12.3814 12.3931 12.3931 12.4946 12.4946 12.8163 12.8163 12.9792 12.9792 12.9809 12.9809 13.0992 13.0992 13.1004 13.1004 13.1516 13.1516 13.2865 13.2865 13.7276 13.7276 17.6771 17.6771 17.7743 17.7743 18.1240 18.1240 18.1543 18.1543 18.2995 18.2995 18.3062 18.3063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9983 0.9983 0.9113 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6695 ev ! total energy = -2477.46378831 Ry Harris-Foulkes estimate = -2477.46378831 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1879.91171624 Ry hartree contribution = 1031.70874211 Ry xc contribution = -304.57428675 Ry ewald contribution = -1324.68590244 Ry smearing contrib. (-TS) = -0.00062499 Ry convergence has been achieved in 17 iterations Writing output data file FexCoSx8.save init_run : 7.97s CPU 8.18s WALL ( 1 calls) electrons : 400.62s CPU 403.39s WALL ( 1 calls) Called by init_run: wfcinit : 7.50s CPU 7.65s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 339.61s CPU 341.73s WALL ( 17 calls) sum_band : 57.31s CPU 57.73s WALL ( 17 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.20s CPU 0.21s WALL ( 18 calls) newd : 3.49s CPU 3.51s WALL ( 18 calls) mix_rho : 0.12s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.70s WALL ( 455 calls) cegterg : 328.34s CPU 330.36s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.80s CPU 2.82s WALL ( 221 calls) addusdens : 1.01s CPU 1.01s WALL ( 17 calls) Called by *egterg: h_psi : 233.27s CPU 235.19s WALL ( 712 calls) s_psi : 19.30s CPU 19.26s WALL ( 712 calls) g_psi : 0.22s CPU 0.23s WALL ( 478 calls) cdiaghg : 46.41s CPU 46.47s WALL ( 699 calls) cegterg:over : 13.08s CPU 13.15s WALL ( 478 calls) cegterg:upda : 8.74s CPU 8.79s WALL ( 478 calls) cegterg:last : 4.69s CPU 4.69s WALL ( 221 calls) cdiaghg:chol : 2.47s CPU 2.37s WALL ( 699 calls) cdiaghg:inve : 1.90s CPU 1.94s WALL ( 699 calls) cdiaghg:para : 3.76s CPU 3.87s WALL ( 1398 calls) Called by h_psi: h_psi:vloc : 190.15s CPU 192.07s WALL ( 712 calls) h_psi:vnl : 42.26s CPU 42.30s WALL ( 712 calls) add_vuspsi : 22.06s CPU 22.08s WALL ( 712 calls) General routines calbec : 28.88s CPU 28.88s WALL ( 933 calls) fft : 0.32s CPU 0.32s WALL ( 338 calls) fftw : 224.49s CPU 226.60s WALL ( 571736 calls) Parallel routines fft_scatter : 106.28s CPU 107.62s WALL ( 572074 calls) PWSCF : 7m 2.08s CPU 7m 8.46s WALL This run was terminated on: 12: 5:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=