Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:23 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 67 26 7 4391 1079 161 Max 68 27 8 4397 1112 166 Sum 4859 1917 543 316331 78873 11751 bravais-lattice index = 14 lattice parameter (alat) = 11.1324 a.u. unit-cell volume = 2145.9043 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 11.132376 celldm(2)= 1.181633 celldm(3)= 1.368698 celldm(4)= 0.204838 celldm(5)= 0.042050 celldm(6)= 0.185838 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.219592 1.161049 0.000000 ) a(3) = ( 0.057554 0.274446 1.339665 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.189133 -0.004215 ) b(2) = ( 0.000000 0.861290 -0.176445 ) b(3) = ( 0.000000 0.000000 0.746456 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 S 6.00 32.06500 S( 1.00) Au 11.00 196.96660 Au( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2488185), wk = 0.0416667 k( 3) = ( 0.0000000 0.2153224 -0.0441113), wk = 0.0416667 k( 4) = ( 0.0000000 0.2153224 0.2047072), wk = 0.0416667 k( 5) = ( 0.0000000 0.2153224 -0.2929298), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4306449 0.0882227), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4306449 0.3370412), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0472832 -0.0010538), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0472832 0.2477647), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0472832 -0.2498723), wk = 0.0416667 k( 11) = ( 0.2500000 0.1680393 -0.0451652), wk = 0.0416667 k( 12) = ( 0.2500000 0.1680393 0.2036533), wk = 0.0416667 k( 13) = ( 0.2500000 0.1680393 -0.2939837), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4779281 0.0871689), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4779281 0.3359874), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4779281 -0.1616496), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2626056 0.0430575), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2626056 0.2918760), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2626056 -0.2057610), wk = 0.0416667 k( 20) = ( -0.5000000 0.0945664 0.0021076), wk = 0.0208333 k( 21) = ( -0.5000000 0.0945664 0.2509261), wk = 0.0416667 k( 22) = ( -0.5000000 0.3098888 -0.0420037), wk = 0.0416667 k( 23) = ( -0.5000000 0.3098888 0.2068148), wk = 0.0416667 k( 24) = ( -0.5000000 0.3098888 -0.2908222), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3360785 0.0903303), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3360785 0.3391488), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 316331 G-vectors FFT dimensions: ( 75, 90, 100) Smooth grid: 78873 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 282, 96) NL pseudopotentials 0.88 Mb ( 141, 408) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.03 Mb ( 4392) G-vector shells 0.03 Mb ( 4392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 282, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 79.99921, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.0 secs total energy = -365.10086623 Ry Harris-Foulkes estimate = -366.17172332 Ry estimated scf accuracy < 1.39053091 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.4 total cpu time spent up to now is 34.4 secs total energy = -365.35904122 Ry Harris-Foulkes estimate = -366.73051619 Ry estimated scf accuracy < 3.02474694 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 2.1 total cpu time spent up to now is 44.7 secs total energy = -365.86555412 Ry Harris-Foulkes estimate = -365.88172221 Ry estimated scf accuracy < 0.02928933 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 6.5 total cpu time spent up to now is 63.4 secs total energy = -365.88648058 Ry Harris-Foulkes estimate = -365.89468228 Ry estimated scf accuracy < 0.01835685 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 2.5 total cpu time spent up to now is 74.0 secs total energy = -365.88975028 Ry Harris-Foulkes estimate = -365.89063162 Ry estimated scf accuracy < 0.00204122 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 4.1 total cpu time spent up to now is 85.9 secs total energy = -365.89006658 Ry Harris-Foulkes estimate = -365.89020526 Ry estimated scf accuracy < 0.00024839 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 97.4 secs total energy = -365.89013155 Ry Harris-Foulkes estimate = -365.89020723 Ry estimated scf accuracy < 0.00018390 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -365.89016444 Ry Harris-Foulkes estimate = -365.89016894 Ry estimated scf accuracy < 0.00000988 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.7 secs total energy = -365.89016742 Ry Harris-Foulkes estimate = -365.89016848 Ry estimated scf accuracy < 0.00000220 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 129.2 secs total energy = -365.89016796 Ry Harris-Foulkes estimate = -365.89016802 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 140.5 secs total energy = -365.89016800 Ry Harris-Foulkes estimate = -365.89016801 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 2.8 total cpu time spent up to now is 151.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9883 PWs) bands (ev): -12.2332 -12.2332 -11.8903 -11.8903 -9.9751 -9.9751 -9.4022 -9.4022 -9.1458 -9.1458 -9.0818 -9.0818 -8.7805 -8.7805 -8.7611 -8.7611 -5.5569 -5.5569 -4.2816 -4.2816 -3.1752 -3.1752 -3.0980 -3.0980 -2.6257 -2.6257 -2.3585 -2.3585 -1.9123 -1.9123 -1.8246 -1.8246 -1.7638 -1.7638 -1.4001 -1.4001 -1.2601 -1.2601 -1.1566 -1.1566 -0.8337 -0.8337 -0.7624 -0.7624 -0.3601 -0.3601 0.0625 0.0625 0.1748 0.1748 0.5305 0.5305 0.5907 0.5907 0.7746 0.7746 0.8792 0.8792 1.3734 1.3734 1.6598 1.6598 1.7755 1.7755 2.0519 2.0519 2.1509 2.1509 2.3777 2.3777 2.5742 2.5742 2.6605 2.6605 2.7776 2.7776 3.1591 3.1591 3.2609 3.2609 4.8307 4.8307 5.3080 5.3080 6.4196 6.4196 6.7171 6.7171 6.8594 6.8594 6.9831 6.9831 7.0602 7.0602 7.5104 7.5104 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 0.0000 0.0000 0.0000 0.0000 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 0.2488 ( 9891 PWs) bands (ev): -12.1586 -12.1586 -11.9864 -11.9864 -9.8333 -9.8333 -9.5496 -9.5496 -9.0919 -9.0919 -9.0748 -9.0748 -8.8417 -8.8417 -8.7676 -8.7676 -5.2980 -5.2980 -4.6924 -4.6924 -3.0745 -3.0745 -3.0462 -3.0462 -2.4972 -2.4972 -2.3209 -2.3209 -1.9584 -1.9584 -1.8578 -1.8578 -1.7077 -1.7077 -1.5198 -1.5198 -1.0918 -1.0918 -1.0077 -1.0077 -0.7740 -0.7740 -0.6233 -0.6233 -0.3179 -0.3179 -0.1051 -0.1051 0.0154 0.0154 0.0794 0.0794 0.6695 0.6695 0.7781 0.7781 0.9695 0.9695 1.2957 1.2957 1.6464 1.6464 1.8669 1.8669 1.9439 1.9439 2.0605 2.0605 2.3261 2.3261 2.5443 2.5443 2.6177 2.6177 2.8517 2.8517 3.1227 3.1227 3.2885 3.2885 4.9777 4.9777 5.1212 5.1212 6.3423 6.3423 6.7442 6.7442 7.0090 7.0090 7.2641 7.2641 7.5272 7.5272 7.6904 7.6904 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 0.0000 0.0000 0.0000 0.0000 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 0.2153-0.0441 ( 9878 PWs) bands (ev): -12.1839 -12.1839 -11.9399 -11.9399 -9.9140 -9.9140 -9.5157 -9.5157 -9.1173 -9.1173 -9.0556 -9.0556 -8.8136 -8.8136 -8.7885 -8.7885 -5.3508 -5.3508 -4.4526 -4.4526 -3.1291 -3.1291 -3.0613 -3.0613 -2.5991 -2.5991 -2.3267 -2.3267 -1.9184 -1.9184 -1.8078 -1.8078 -1.6791 -1.6791 -1.5111 -1.5111 -1.1796 -1.1796 -1.1203 -1.1203 -0.7903 -0.7903 -0.6975 -0.6975 -0.3181 -0.3181 -0.0491 -0.0491 0.0454 0.0454 0.1749 0.1749 0.6724 0.6724 0.7691 0.7691 0.9962 0.9962 1.3907 1.3907 1.5802 1.5802 1.7281 1.7281 1.8867 1.8867 2.2387 2.2387 2.3751 2.3751 2.4795 2.4795 2.6097 2.6097 2.7923 2.7923 3.0832 3.0832 3.1694 3.1694 5.0055 5.0055 5.2549 5.2549 6.5418 6.5418 6.7184 6.7184 7.1293 7.1293 7.2602 7.2602 7.3189 7.3189 7.7420 7.7420 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 0.0000 0.0000 0.0000 0.0000 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 0.2153 0.2047 ( 9877 PWs) bands (ev): -12.0923 -12.0923 -12.0425 -12.0425 -9.8274 -9.8274 -9.6011 -9.6011 -9.0806 -9.0806 -9.0638 -9.0638 -8.8645 -8.8645 -8.7781 -8.7781 -5.0300 -5.0300 -4.8843 -4.8843 -3.0783 -3.0783 -2.9804 -2.9804 -2.5060 -2.5060 -2.2650 -2.2650 -1.9620 -1.9620 -1.8380 -1.8380 -1.6783 -1.6783 -1.5282 -1.5282 -1.0594 -1.0594 -0.9634 -0.9634 -0.7501 -0.7501 -0.6748 -0.6748 -0.3083 -0.3083 -0.1462 -0.1462 -0.0920 -0.0920 0.0532 0.0532 0.6753 0.6753 0.7555 0.7555 0.9850 0.9850 1.1885 1.1885 1.4012 1.4012 1.8494 1.8494 1.9568 1.9568 2.0991 2.0991 2.2216 2.2216 2.3250 2.3250 2.8013 2.8013 2.8723 2.8723 3.0490 3.0490 3.2705 3.2705 5.0848 5.0848 5.3019 5.3019 6.5337 6.5337 6.6946 6.6946 7.3136 7.3136 7.3815 7.3815 7.7379 7.7379 7.8167 7.8167 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 0.0000 0.0000 0.0000 0.0000 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 0.2153-0.2929 ( 9870 PWs) bands (ev): -12.1615 -12.1615 -11.9562 -11.9562 -10.0249 -10.0249 -9.3958 -9.3958 -9.0777 -9.0777 -9.0172 -9.0172 -8.9110 -8.9110 -8.7787 -8.7787 -5.4206 -5.4206 -4.4057 -4.4057 -3.1742 -3.1742 -3.0173 -3.0173 -2.6498 -2.6498 -2.1866 -2.1866 -1.8922 -1.8922 -1.7109 -1.7109 -1.5891 -1.5891 -1.4339 -1.4339 -1.2914 -1.2914 -1.1734 -1.1734 -0.8250 -0.8250 -0.7090 -0.7090 -0.3707 -0.3707 -0.0160 -0.0160 0.1291 0.1291 0.3154 0.3154 0.5891 0.5891 0.6979 0.6979 0.8300 0.8300 1.3725 1.3725 1.4984 1.4984 1.6685 1.6685 1.8128 1.8128 1.9096 1.9096 2.2337 2.2337 2.5592 2.5592 2.8329 2.8329 2.8699 2.8699 2.9537 2.9537 3.2685 3.2685 5.1327 5.1327 5.3244 5.3244 6.3624 6.3624 6.8555 6.8555 7.2320 7.2320 7.3619 7.3619 7.5141 7.5141 8.0891 8.0891 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4306 0.0882 ( 9848 PWs) bands (ev): -12.0754 -12.0754 -12.0488 -12.0488 -9.7502 -9.7502 -9.7270 -9.7270 -9.0677 -9.0677 -9.0399 -9.0399 -8.8644 -8.8644 -8.8118 -8.8118 -4.9264 -4.9264 -4.8430 -4.8430 -3.0836 -3.0836 -3.0227 -3.0227 -2.5022 -2.5022 -2.3496 -2.3496 -1.9424 -1.9424 -1.8831 -1.8831 -1.5851 -1.5851 -1.5558 -1.5558 -1.0090 -1.0090 -0.9995 -0.9995 -0.7580 -0.7580 -0.7172 -0.7172 -0.2545 -0.2545 -0.2421 -0.2421 -0.0677 -0.0677 -0.0146 -0.0146 0.6911 0.6911 0.7280 0.7280 1.0301 1.0301 1.1728 1.1728 1.6330 1.6330 1.7944 1.7944 1.9510 1.9510 2.0524 2.0524 2.2431 2.2431 2.4107 2.4107 2.7048 2.7048 2.7243 2.7243 3.0706 3.0706 3.1784 3.1784 5.0982 5.0982 5.1989 5.1989 6.6575 6.6575 6.8095 6.8095 7.3557 7.3557 7.5553 7.5553 7.6969 7.6969 7.9863 7.9864 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4306 0.3370 ( 9870 PWs) bands (ev): -12.1133 -12.1133 -11.9941 -11.9941 -10.0335 -10.0335 -9.4330 -9.4330 -9.0486 -9.0486 -9.0239 -9.0239 -8.9234 -8.9234 -8.8003 -8.8003 -5.2835 -5.2835 -4.4581 -4.4581 -3.1812 -3.1812 -2.9766 -2.9766 -2.6418 -2.6418 -2.1179 -2.1179 -1.8808 -1.8808 -1.7190 -1.7190 -1.5574 -1.5574 -1.4377 -1.4377 -1.2773 -1.2773 -1.1258 -1.1258 -0.8185 -0.8185 -0.6960 -0.6960 -0.3910 -0.3910 -0.0406 -0.0406 0.0689 0.0689 0.1923 0.1923 0.6036 0.6036 0.7053 0.7053 0.8448 0.8448 1.0377 1.0377 1.4000 1.4000 1.6157 1.6157 1.8914 1.8914 1.9478 1.9478 2.2999 2.2999 2.3964 2.3964 2.7782 2.7782 2.8373 2.8373 2.9515 2.9515 3.3574 3.3574 5.0941 5.0941 5.5533 5.5533 6.6142 6.6142 6.9518 6.9518 7.3259 7.3259 7.5287 7.5287 7.6223 7.6223 8.1630 8.1630 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0473-0.0011 ( 9893 PWs) bands (ev): -12.1720 -12.1720 -11.9256 -11.9256 -9.8872 -9.8872 -9.4808 -9.4808 -9.1279 -9.1279 -9.1082 -9.1082 -8.8782 -8.8782 -8.8104 -8.8104 -5.3671 -5.3671 -4.4530 -4.4530 -3.1063 -3.1063 -3.0639 -3.0639 -2.5221 -2.5221 -2.3130 -2.3130 -1.9507 -1.9507 -1.7989 -1.7989 -1.6961 -1.6961 -1.5148 -1.5148 -1.1364 -1.1364 -1.0495 -1.0495 -0.7867 -0.7867 -0.6770 -0.6770 -0.2974 -0.2974 -0.0812 -0.0812 0.0262 0.0262 0.1900 0.1900 0.6659 0.6659 0.7739 0.7739 1.0645 1.0645 1.3546 1.3546 1.5286 1.5286 1.6630 1.6630 1.9298 1.9298 2.1282 2.1282 2.4045 2.4045 2.5219 2.5219 2.6089 2.6089 2.8042 2.8042 3.2244 3.2244 3.3180 3.3180 4.9215 4.9215 5.2087 5.2087 6.4080 6.4080 6.6744 6.6744 7.0030 7.0030 7.1749 7.1749 7.3576 7.3576 7.8394 7.8394 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0473 0.2478 ( 9862 PWs) bands (ev): -12.1605 -12.1605 -11.9303 -11.9303 -9.9649 -9.9649 -9.4062 -9.4062 -9.1319 -9.1319 -9.0340 -9.0340 -8.9552 -8.9552 -8.8111 -8.8111 -5.4291 -5.4291 -4.3664 -4.3664 -3.1127 -3.1127 -3.0308 -3.0308 -2.5376 -2.5376 -2.2120 -2.2120 -1.9126 -1.9126 -1.7571 -1.7571 -1.6751 -1.6751 -1.4280 -1.4280 -1.3213 -1.3213 -1.1632 -1.1632 -0.8370 -0.8370 -0.7187 -0.7187 -0.3333 -0.3333 0.0150 0.0150 0.1236 0.1236 0.4627 0.4627 0.6558 0.6558 0.7248 0.7248 0.8244 0.8244 1.3414 1.3414 1.4684 1.4684 1.6818 1.6818 1.8496 1.8496 2.0688 2.0688 2.1159 2.1159 2.5501 2.5501 2.6505 2.6505 2.8126 2.8126 2.9884 2.9884 3.4774 3.4774 5.2118 5.2118 5.3496 5.3496 6.3275 6.3275 6.7727 6.7727 6.9468 6.9468 7.1914 7.1914 7.3455 7.3455 7.9928 7.9928 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0473-0.2499 ( 9866 PWs) bands (ev): -12.0720 -12.0720 -12.0375 -12.0375 -9.7600 -9.7600 -9.6105 -9.6105 -9.1311 -9.1311 -9.0801 -9.0801 -8.9066 -8.9066 -8.8170 -8.8170 -5.0303 -5.0303 -4.8875 -4.8875 -3.0644 -3.0644 -2.9728 -2.9728 -2.3808 -2.3808 -2.2904 -2.2904 -1.9596 -1.9596 -1.8812 -1.8812 -1.6926 -1.6926 -1.5483 -1.5483 -1.0671 -1.0671 -0.9252 -0.9252 -0.7509 -0.7509 -0.6540 -0.6540 -0.2789 -0.2789 -0.1551 -0.1551 -0.0401 -0.0401 0.1189 0.1189 0.6580 0.6580 0.7634 0.7634 0.9506 0.9506 1.2088 1.2088 1.4182 1.4182 1.6386 1.6386 1.9649 1.9649 2.1143 2.1143 2.3116 2.3116 2.4724 2.4724 2.7473 2.7473 2.7951 2.7951 3.0969 3.0969 3.4575 3.4575 5.0526 5.0526 5.3195 5.3195 6.3540 6.3540 6.6786 6.6786 7.1442 7.1442 7.2843 7.2843 7.5026 7.5026 7.6709 7.6709 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 0.0000 0.0000 0.0000 0.0000 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 0.1680-0.0452 ( 9857 PWs) bands (ev): -12.1894 -12.1894 -11.8857 -11.8857 -9.9862 -9.9862 -9.4111 -9.4111 -9.1580 -9.1580 -9.0975 -9.0975 -8.9055 -8.9055 -8.7676 -8.7676 -5.4128 -5.4128 -4.2513 -4.2513 -3.1805 -3.1805 -3.0952 -3.0952 -2.6649 -2.6649 -2.2619 -2.2619 -1.9100 -1.9100 -1.7653 -1.7653 -1.6498 -1.6498 -1.4031 -1.4031 -1.2904 -1.2904 -1.2273 -1.2273 -0.7879 -0.7879 -0.7248 -0.7248 -0.3256 -0.3256 0.0552 0.0552 0.1820 0.1820 0.4768 0.4768 0.5881 0.5881 0.7487 0.7487 0.8333 0.8333 1.4622 1.4622 1.6003 1.6003 1.6523 1.6523 1.7842 1.7842 2.0455 2.0455 2.4687 2.4687 2.5231 2.5231 2.7325 2.7325 2.8144 2.8144 3.1063 3.1063 3.2370 3.2370 4.7834 4.7834 5.2267 5.2267 6.3891 6.3891 6.6053 6.6053 7.0168 7.0168 7.0801 7.0801 7.3016 7.3016 8.0131 8.0131 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 0.0000 0.0000 0.0000 0.0000 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 0.1680 0.2037 ( 9860 PWs) bands (ev): -12.1296 -12.1296 -11.9618 -11.9618 -9.8200 -9.8200 -9.5942 -9.5942 -9.1114 -9.1114 -9.0869 -9.0869 -8.9293 -8.9293 -8.8080 -8.8080 -5.1601 -5.1601 -4.5951 -4.5951 -3.0779 -3.0779 -3.0589 -3.0589 -2.4500 -2.4500 -2.2699 -2.2699 -1.9735 -1.9735 -1.8333 -1.8333 -1.6875 -1.6875 -1.5486 -1.5486 -1.1326 -1.1326 -1.0489 -1.0489 -0.7747 -0.7747 -0.6466 -0.6466 -0.2411 -0.2411 -0.0567 -0.0567 0.0172 0.0172 0.1098 0.1098 0.6619 0.6619 0.7469 0.7469 1.0721 1.0721 1.2602 1.2602 1.4574 1.4574 1.7213 1.7213 1.9484 1.9484 2.0997 2.0997 2.2459 2.2459 2.4146 2.4146 2.5952 2.5952 2.7875 2.7875 3.1253 3.1253 3.3244 3.3244 4.9591 4.9591 5.2256 5.2256 6.4889 6.4889 6.6768 6.6768 7.1371 7.1371 7.3175 7.3175 7.5369 7.5369 7.7818 7.7818 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 0.0000 0.0000 0.0000 0.0000 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 0.1680-0.2940 ( 9852 PWs) bands (ev): -12.1131 -12.1131 -11.9794 -11.9794 -9.8739 -9.8739 -9.5304 -9.5304 -9.1044 -9.1044 -9.0853 -9.0853 -8.9596 -8.9596 -8.7853 -8.7853 -5.1670 -5.1670 -4.6229 -4.6229 -3.0971 -3.0971 -3.0424 -3.0424 -2.5790 -2.5790 -2.2076 -2.2076 -1.9253 -1.9253 -1.8107 -1.8107 -1.6817 -1.6817 -1.5142 -1.5142 -1.0685 -1.0685 -0.9750 -0.9750 -0.7337 -0.7337 -0.6432 -0.6432 -0.2745 -0.2745 -0.0955 -0.0955 -0.0129 -0.0129 0.0338 0.0338 0.6460 0.6460 0.7642 0.7642 0.9708 0.9708 1.2231 1.2231 1.4097 1.4097 1.7071 1.7071 1.9121 1.9121 2.1431 2.1431 2.3286 2.3286 2.5136 2.5136 2.6672 2.6672 2.8485 2.8485 3.0997 3.0997 3.2683 3.2683 4.9207 4.9207 5.1470 5.1470 6.4087 6.4087 6.6999 6.6999 7.2801 7.2801 7.4457 7.4457 7.5351 7.5351 7.6990 7.6990 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4779 0.0872 ( 9844 PWs) bands (ev): -12.1286 -12.1286 -11.9468 -11.9468 -9.9236 -9.9236 -9.5244 -9.5244 -9.1339 -9.1339 -9.0595 -9.0595 -8.9425 -8.9425 -8.7985 -8.7985 -5.1634 -5.1634 -4.4840 -4.4840 -3.1276 -3.1276 -3.0543 -3.0543 -2.6202 -2.6202 -2.1759 -2.1759 -1.9250 -1.9250 -1.7951 -1.7951 -1.6191 -1.6191 -1.5148 -1.5148 -1.1976 -1.1976 -1.1206 -1.1206 -0.7340 -0.7340 -0.6737 -0.6737 -0.2955 -0.2955 -0.0514 -0.0514 0.0623 0.0623 0.1547 0.1547 0.6705 0.6705 0.7421 0.7421 0.8845 0.8845 1.3000 1.3000 1.4773 1.4773 1.6597 1.6597 1.7355 1.7355 2.1292 2.1292 2.3894 2.3894 2.5004 2.5004 2.6402 2.6402 2.7958 2.7958 3.1045 3.1045 3.2725 3.2725 4.9745 4.9745 5.1782 5.1782 6.5934 6.5934 6.7619 6.7619 7.0445 7.0445 7.2079 7.2079 7.6264 7.6264 7.8687 7.8687 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4779 0.3360 ( 9864 PWs) bands (ev): -12.0435 -12.0435 -12.0369 -12.0369 -9.8454 -9.8454 -9.6128 -9.6128 -9.1177 -9.1177 -9.0491 -9.0491 -8.9236 -8.9236 -8.8557 -8.8557 -4.9647 -4.9647 -4.6963 -4.6963 -3.0804 -3.0804 -2.9971 -2.9971 -2.4659 -2.4659 -2.3160 -2.3160 -1.9596 -1.9596 -1.8101 -1.8101 -1.6493 -1.6493 -1.4841 -1.4841 -1.0624 -1.0624 -0.9687 -0.9687 -0.7743 -0.7743 -0.7141 -0.7141 -0.2701 -0.2701 -0.1241 -0.1241 -0.0547 -0.0547 0.0409 0.0409 0.6578 0.6578 0.7154 0.7154 1.0541 1.0541 1.2107 1.2107 1.3879 1.3879 1.5821 1.5821 1.8909 1.8909 2.0437 2.0437 2.1804 2.1804 2.3718 2.3718 2.6090 2.6090 2.8129 2.8129 3.0921 3.0921 3.3989 3.3989 5.1914 5.1914 5.3213 5.3213 6.5975 6.5975 6.7455 6.7455 7.4076 7.4076 7.4424 7.4424 7.6366 7.6366 7.7821 7.7821 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4779-0.1616 ( 9862 PWs) bands (ev): -12.1210 -12.1210 -11.9440 -11.9440 -10.0400 -10.0400 -9.4061 -9.4061 -9.0865 -9.0865 -9.0309 -9.0309 -8.9744 -8.9744 -8.8522 -8.8522 -5.2932 -5.2932 -4.3199 -4.3199 -3.1875 -3.1875 -3.0255 -3.0255 -2.6681 -2.6681 -2.0750 -2.0750 -1.8787 -1.8787 -1.6662 -1.6662 -1.5586 -1.5586 -1.4412 -1.4412 -1.2917 -1.2917 -1.1767 -1.1767 -0.7848 -0.7848 -0.6989 -0.6989 -0.3407 -0.3407 -0.0101 -0.0101 0.1278 0.1278 0.2574 0.2574 0.5505 0.5505 0.7052 0.7052 0.8387 0.8387 1.1055 1.1055 1.3756 1.3756 1.6052 1.6052 1.8222 1.8222 1.8914 1.8914 2.1576 2.1576 2.6536 2.6536 2.7743 2.7743 2.8378 2.8378 2.9288 2.9288 3.4366 3.4366 5.1189 5.1189 5.2623 5.2623 6.4976 6.4976 6.8824 6.8824 7.2701 7.2701 7.3349 7.3349 7.5484 7.5484 8.2327 8.2330 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2626 0.0431 ( 9877 PWs) bands (ev): -12.0765 -12.0765 -12.0211 -12.0211 -9.7301 -9.7301 -9.6868 -9.6868 -9.1273 -9.1273 -9.0402 -9.0402 -8.9206 -8.9206 -8.8446 -8.8446 -4.9892 -4.9892 -4.7987 -4.7987 -3.0787 -3.0787 -3.0171 -3.0171 -2.4260 -2.4260 -2.2952 -2.2952 -1.9906 -1.9906 -1.8112 -1.8112 -1.6316 -1.6316 -1.5479 -1.5479 -1.0300 -1.0300 -0.9477 -0.9477 -0.7483 -0.7483 -0.6823 -0.6823 -0.2991 -0.2991 -0.1821 -0.1821 -0.0890 -0.0890 -0.0030 -0.0030 0.6621 0.6621 0.7635 0.7635 1.0395 1.0395 1.2069 1.2069 1.4520 1.4520 1.7497 1.7497 1.8636 1.8636 2.1274 2.1274 2.2728 2.2728 2.5018 2.5018 2.6645 2.6645 2.7947 2.7947 3.1963 3.1963 3.2651 3.2651 5.0055 5.0055 5.2262 5.2262 6.6205 6.6205 6.7950 6.7950 7.2686 7.2686 7.3196 7.3196 7.5475 7.5475 7.8854 7.8855 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2626 0.2919 ( 9862 PWs) bands (ev): -12.1197 -12.1197 -11.9597 -11.9597 -9.9873 -9.9873 -9.4298 -9.4298 -9.1283 -9.1283 -9.0053 -9.0053 -8.9390 -8.9390 -8.8695 -8.8695 -5.3255 -5.3255 -4.3625 -4.3625 -3.1284 -3.1284 -2.9914 -2.9914 -2.5762 -2.5762 -2.1862 -2.1862 -1.8907 -1.8907 -1.7217 -1.7217 -1.5584 -1.5584 -1.4735 -1.4735 -1.2858 -1.2858 -1.1243 -1.1243 -0.8803 -0.8803 -0.7018 -0.7018 -0.3680 -0.3680 -0.0322 -0.0322 0.0552 0.0552 0.2861 0.2861 0.6665 0.6665 0.7479 0.7479 0.9284 0.9284 1.2173 1.2173 1.4039 1.4039 1.5873 1.5873 1.7195 1.7195 1.9364 1.9364 2.1392 2.1392 2.5348 2.5348 2.7035 2.7035 2.8324 2.8324 2.9944 2.9944 3.4728 3.4728 5.2303 5.2303 5.5849 5.5849 6.4210 6.4210 6.9229 6.9229 7.0606 7.0606 7.4022 7.4022 7.5565 7.5565 7.9547 7.9548 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2626-0.2058 ( 9880 PWs) bands (ev): -12.0994 -12.0994 -11.9834 -11.9834 -9.9828 -9.9828 -9.4278 -9.4278 -9.1152 -9.1152 -9.0156 -9.0156 -8.9220 -8.9220 -8.8922 -8.8922 -5.2616 -5.2616 -4.5079 -4.5079 -3.1111 -3.1111 -2.9705 -2.9705 -2.5573 -2.5573 -2.0558 -2.0558 -1.8958 -1.8958 -1.7543 -1.7543 -1.6174 -1.6174 -1.4827 -1.4827 -1.2845 -1.2845 -1.1049 -1.1049 -0.8036 -0.8036 -0.6689 -0.6689 -0.3547 -0.3547 -0.0801 -0.0801 0.1154 0.1154 0.2851 0.2851 0.5785 0.5785 0.6458 0.6458 0.8270 0.8270 1.2319 1.2319 1.3832 1.3832 1.4537 1.4537 1.8871 1.8871 2.0028 2.0028 2.0563 2.0563 2.5291 2.5291 2.7929 2.7929 2.8952 2.8952 3.0342 3.0342 3.4925 3.4925 5.0858 5.0858 5.5600 5.5600 6.4908 6.4908 6.8503 6.8503 7.1928 7.1928 7.2437 7.2437 7.5181 7.5181 8.0402 8.0402 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0946 0.0021 ( 9880 PWs) bands (ev): -12.0499 -12.0499 -12.0216 -12.0216 -9.7068 -9.7068 -9.6434 -9.6434 -9.1643 -9.1643 -9.0843 -9.0843 -8.9686 -8.9686 -8.8673 -8.8673 -4.9106 -4.9106 -4.9085 -4.9085 -3.0571 -3.0571 -3.0258 -3.0258 -2.2891 -2.2891 -2.2592 -2.2592 -1.9795 -1.9795 -1.9655 -1.9655 -1.6092 -1.6092 -1.5424 -1.5424 -0.9905 -0.9905 -0.9050 -0.9050 -0.7099 -0.7099 -0.6730 -0.6730 -0.2857 -0.2857 -0.1939 -0.1939 -0.0296 -0.0296 0.0027 0.0027 0.6809 0.6809 0.7619 0.7619 1.0751 1.0751 1.1170 1.1170 1.5143 1.5143 1.5853 1.5853 1.9167 1.9167 1.9812 1.9812 2.4828 2.4828 2.5014 2.5014 2.5613 2.5613 2.8634 2.8634 3.3051 3.3051 3.3283 3.3283 5.0078 5.0078 5.1616 5.1616 6.3886 6.3886 6.4403 6.4403 7.2945 7.2945 7.3237 7.3237 7.6148 7.6148 7.7541 7.7541 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0946 0.2509 ( 9852 PWs) bands (ev): -12.1039 -12.1039 -11.9502 -11.9502 -9.9334 -9.9334 -9.4233 -9.4233 -9.1660 -9.1660 -9.0830 -9.0830 -8.9728 -8.9728 -8.8674 -8.8674 -5.3081 -5.3081 -4.4225 -4.4225 -3.1024 -3.1024 -2.9732 -2.9732 -2.4431 -2.4431 -2.1456 -2.1456 -1.9160 -1.9160 -1.7947 -1.7947 -1.6189 -1.6189 -1.4871 -1.4871 -1.2864 -1.2864 -1.0909 -1.0909 -0.8595 -0.8595 -0.6598 -0.6598 -0.3267 -0.3267 -0.0257 -0.0257 0.1279 0.1279 0.3977 0.3977 0.6461 0.6461 0.7389 0.7389 0.8601 0.8601 1.0131 1.0131 1.3339 1.3339 1.7381 1.7381 1.8672 1.8672 2.0038 2.0038 2.2344 2.2344 2.4056 2.4056 2.6290 2.6290 2.7385 2.7385 3.0337 3.0337 3.6332 3.6332 5.2667 5.2667 5.5580 5.5580 6.1842 6.1842 6.7429 6.7429 7.0452 7.0452 7.2263 7.2263 7.3487 7.3487 8.0008 8.0008 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3099-0.0420 ( 9861 PWs) bands (ev): -12.1160 -12.1160 -11.9325 -11.9325 -9.8959 -9.8959 -9.4863 -9.4863 -9.1610 -9.1610 -9.1101 -9.1101 -9.0042 -9.0042 -8.8095 -8.8095 -5.1873 -5.1873 -4.4890 -4.4890 -3.1036 -3.1036 -3.0565 -3.0565 -2.5569 -2.5569 -2.1268 -2.1268 -1.9773 -1.9773 -1.8195 -1.8195 -1.6666 -1.6666 -1.4660 -1.4660 -1.1178 -1.1178 -1.0577 -1.0577 -0.7139 -0.7139 -0.6468 -0.6468 -0.2932 -0.2932 -0.1032 -0.1032 0.0657 0.0657 0.2226 0.2226 0.6708 0.6708 0.7628 0.7628 0.8957 0.8957 1.1712 1.1712 1.3971 1.3971 1.5666 1.5666 1.8657 1.8657 2.1307 2.1307 2.3236 2.3236 2.5138 2.5138 2.7619 2.7619 2.8493 2.8493 3.1958 3.1958 3.2870 3.2870 4.8951 4.8951 5.1981 5.1981 6.4219 6.4219 6.5322 6.5322 7.1228 7.1228 7.2355 7.2355 7.4899 7.4899 7.8286 7.8286 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3099 0.2068 ( 9848 PWs) bands (ev): -12.1201 -12.1201 -11.9174 -11.9174 -9.9794 -9.9794 -9.4171 -9.4171 -9.1469 -9.1469 -9.0560 -9.0560 -9.0046 -9.0046 -8.8823 -8.8823 -5.3010 -5.3010 -4.2888 -4.2888 -3.1284 -3.1284 -3.0381 -3.0381 -2.5670 -2.5670 -2.1023 -2.1023 -1.8865 -1.8865 -1.7341 -1.7341 -1.6198 -1.6198 -1.4380 -1.4380 -1.3097 -1.3097 -1.1864 -1.1864 -0.8175 -0.8175 -0.6768 -0.6768 -0.3025 -0.3025 0.0216 0.0216 0.1529 0.1529 0.3589 0.3589 0.6091 0.6091 0.7596 0.7596 0.8717 0.8717 1.1619 1.1619 1.3158 1.3158 1.5817 1.5817 1.8372 1.8372 1.9941 1.9941 2.1067 2.1067 2.5263 2.5263 2.6335 2.6335 2.7273 2.7273 3.0805 3.0805 3.5525 3.5525 5.2551 5.2551 5.3086 5.3086 6.3208 6.3208 6.8501 6.8501 7.0353 7.0353 7.1356 7.1356 7.4292 7.4292 8.1905 8.1906 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3099-0.2908 ( 9846 PWs) bands (ev): -12.0355 -12.0355 -12.0181 -12.0181 -9.7797 -9.7797 -9.6201 -9.6201 -9.1520 -9.1520 -9.1047 -9.1047 -9.0058 -9.0058 -8.8270 -8.8270 -4.9815 -4.9815 -4.6981 -4.6981 -3.0743 -3.0743 -2.9888 -2.9888 -2.3567 -2.3567 -2.3002 -2.3002 -2.0107 -2.0107 -1.8398 -1.8398 -1.6282 -1.6282 -1.5004 -1.5004 -1.0616 -1.0616 -0.9398 -0.9398 -0.7727 -0.7727 -0.6720 -0.6720 -0.2598 -0.2598 -0.1274 -0.1274 -0.0328 -0.0328 0.1256 0.1256 0.6632 0.6632 0.7519 0.7519 1.0507 1.0507 1.2126 1.2126 1.2622 1.2622 1.5724 1.5724 1.9038 1.9038 2.0074 2.0074 2.2201 2.2201 2.4231 2.4231 2.6633 2.6633 2.7399 2.7399 3.0860 3.0860 3.5311 3.5311 5.2181 5.2181 5.3037 5.3037 6.3355 6.3355 6.7670 6.7670 7.1654 7.1654 7.3750 7.3750 7.6226 7.6226 7.7544 7.7544 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3361 0.0903 ( 9838 PWs) bands (ev): -12.1433 -12.1433 -11.8811 -11.8811 -9.9966 -9.9966 -9.4216 -9.4216 -9.1732 -9.1732 -9.0760 -9.0760 -9.0672 -9.0672 -8.7654 -8.7654 -5.2773 -5.2773 -4.2231 -4.2231 -3.1993 -3.1993 -3.0803 -3.0803 -2.6867 -2.6867 -2.0838 -2.0838 -1.9048 -1.9048 -1.8865 -1.8865 -1.5562 -1.5562 -1.3884 -1.3884 -1.2373 -1.2373 -1.1732 -1.1732 -0.7596 -0.7596 -0.6837 -0.6837 -0.3267 -0.3267 0.0496 0.0496 0.2063 0.2063 0.4952 0.4952 0.5147 0.5147 0.7571 0.7571 0.8728 0.8728 0.9858 0.9858 1.3234 1.3234 1.6484 1.6484 1.7507 1.7507 2.2371 2.2371 2.4276 2.4276 2.5691 2.5691 2.6635 2.6635 2.9182 2.9182 3.0414 3.0414 3.3112 3.3112 4.7217 4.7217 5.2182 5.2182 6.5133 6.5133 6.7503 6.7503 6.8250 6.8250 7.0251 7.0251 7.5613 7.5613 8.0473 8.0473 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3361 0.3391 ( 9816 PWs) bands (ev): -12.0842 -12.0842 -11.9531 -11.9531 -9.8618 -9.8618 -9.5777 -9.5777 -9.1285 -9.1285 -9.0693 -9.0693 -9.0517 -9.0517 -8.8396 -8.8396 -5.0320 -5.0320 -4.5180 -4.5180 -3.0974 -3.0974 -3.0590 -3.0590 -2.5435 -2.5435 -2.1469 -2.1469 -1.9143 -1.9143 -1.8433 -1.8433 -1.6505 -1.6505 -1.4905 -1.4905 -1.1202 -1.1202 -1.0193 -1.0193 -0.7382 -0.7382 -0.6443 -0.6443 -0.2307 -0.2307 -0.0618 -0.0618 0.0138 0.0138 0.0711 0.0711 0.6415 0.6415 0.7377 0.7377 1.0746 1.0746 1.1472 1.1472 1.3210 1.3210 1.5747 1.5747 1.7569 1.7569 2.0858 2.0858 2.2004 2.2004 2.4211 2.4211 2.6472 2.6472 2.7854 2.7854 3.1574 3.1574 3.4679 3.4679 4.9516 4.9516 5.2198 5.2198 6.5522 6.5522 6.7660 6.7660 7.2193 7.2193 7.2913 7.2913 7.6584 7.6584 7.7654 7.7654 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 0.0000 0.0000 0.0000 0.0000 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 4.4126 ev ! total energy = -365.89016801 Ry Harris-Foulkes estimate = -365.89016801 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.51613456 Ry hartree contribution = 97.13044520 Ry xc contribution = -112.92824432 Ry ewald contribution = -233.57623433 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PAuS4.save init_run : 4.11s CPU 4.35s WALL ( 1 calls) electrons : 139.23s CPU 143.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.17s CPU 3.28s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 116.68s CPU 118.07s WALL ( 12 calls) sum_band : 18.92s CPU 20.24s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.15s WALL ( 13 calls) newd : 3.52s CPU 4.98s WALL ( 13 calls) mix_rho : 0.10s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 650 calls) cegterg : 111.19s CPU 112.33s WALL ( 312 calls) Called by sum_band: sum_band:bec : 4.40s CPU 4.35s WALL ( 312 calls) addusdens : 2.14s CPU 3.31s WALL ( 12 calls) Called by *egterg: h_psi : 68.68s CPU 69.80s WALL ( 1315 calls) s_psi : 9.58s CPU 9.57s WALL ( 1315 calls) g_psi : 0.10s CPU 0.10s WALL ( 977 calls) cdiaghg : 24.98s CPU 25.07s WALL ( 1289 calls) cegterg:over : 4.59s CPU 4.51s WALL ( 977 calls) cegterg:upda : 2.76s CPU 2.79s WALL ( 977 calls) cegterg:last : 1.17s CPU 1.15s WALL ( 326 calls) cdiaghg:chol : 1.12s CPU 1.16s WALL ( 1289 calls) cdiaghg:inve : 0.81s CPU 0.78s WALL ( 1289 calls) cdiaghg:para : 1.56s CPU 1.64s WALL ( 2578 calls) Called by h_psi: h_psi:vloc : 51.94s CPU 52.98s WALL ( 1315 calls) h_psi:vnl : 16.60s CPU 16.66s WALL ( 1315 calls) add_vuspsi : 9.02s CPU 9.04s WALL ( 1315 calls) General routines calbec : 10.08s CPU 10.13s WALL ( 1627 calls) fft : 0.47s CPU 0.50s WALL ( 387 calls) ffts : 0.05s CPU 0.03s WALL ( 100 calls) fftw : 56.64s CPU 57.89s WALL ( 415396 calls) interpolate : 0.13s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 36.93s CPU 37.88s WALL ( 415883 calls) PWSCF : 2m31.09s CPU 2m39.34s WALL This run was terminated on: 20:39: 3 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=