Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:52:23 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 61 60 16 4092 3990 568 Max 62 61 17 4096 4008 576 Sum 4405 4325 1189 294813 287789 41199 bravais-lattice index = 14 lattice parameter (alat) = 13.0341 a.u. unit-cell volume = 2978.2461 (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 = 80.0000 Ry charge density cutoff = 325.0000 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)= 13.034109 celldm(2)= 1.000000 celldm(3)= 1.429418 celldm(4)= 0.241139 celldm(5)= 0.241139 celldm(6)= 0.016484 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.016484 0.999864 0.000000 ) a(3) = ( 0.344688 0.339052 1.345165 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.016487 -0.252087 ) b(2) = ( 0.000000 1.000136 -0.252087 ) b(3) = ( 0.000000 0.000000 0.743403 ) PseudoPot. # 1 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 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) B 3.00 10.81100 B( 1.00) Cs 9.00 132.90550 Cs( 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 0.2478011), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500340 -0.0630217), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500340 0.1847794), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500340 -0.3108227), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000679 0.1260433), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000679 0.3738444), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0041217 -0.0630217), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0041217 0.1847794), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0041217 -0.3108227), wk = 0.0416667 k( 11) = ( 0.2500000 0.2459123 -0.1260433), wk = 0.0416667 k( 12) = ( 0.2500000 0.2459123 0.1217577), wk = 0.0416667 k( 13) = ( 0.2500000 0.2459123 -0.3738444), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5041896 0.0630217), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5041896 0.3108227), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5041896 -0.1847794), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2541556 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2541556 0.2478011), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2541556 -0.2478011), wk = 0.0416667 k( 20) = ( -0.5000000 0.0082433 0.1260433), wk = 0.0208333 k( 21) = ( -0.5000000 0.0082433 0.3738444), wk = 0.0416667 k( 22) = ( -0.5000000 0.2582773 0.0630217), wk = 0.0416667 k( 23) = ( -0.5000000 0.2582773 0.3108227), wk = 0.0416667 k( 24) = ( -0.5000000 0.2582773 -0.1847794), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4918246 0.2520867), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4918246 0.4998878), 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: 294813 G-vectors FFT dimensions: ( 75, 75, 108) Smooth grid: 287789 G-vectors FFT dimensions: ( 75, 75, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 1004, 96) NL pseudopotentials 4.11 Mb ( 502, 536) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4096) G-vector shells 0.03 Mb ( 4046) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.88 Mb ( 1004, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.57 Mb ( 536, 2, 96) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 79.76967, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 140.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 44.3 secs total energy = -304.76806714 Ry Harris-Foulkes estimate = -306.53291975 Ry estimated scf accuracy < 2.24040875 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 4.8 total cpu time spent up to now is 78.7 secs total energy = -304.97029420 Ry Harris-Foulkes estimate = -306.57743271 Ry estimated scf accuracy < 3.49346725 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.0 total cpu time spent up to now is 105.3 secs total energy = -305.73870367 Ry Harris-Foulkes estimate = -305.81187168 Ry estimated scf accuracy < 0.18182887 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 4.7 total cpu time spent up to now is 133.2 secs total energy = -305.77620095 Ry Harris-Foulkes estimate = -305.77987837 Ry estimated scf accuracy < 0.01102985 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 9.7 total cpu time spent up to now is 169.8 secs total energy = -305.77862252 Ry Harris-Foulkes estimate = -305.77858357 Ry estimated scf accuracy < 0.00075448 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 5.6 total cpu time spent up to now is 203.1 secs total energy = -305.77879214 Ry Harris-Foulkes estimate = -305.77882078 Ry estimated scf accuracy < 0.00009253 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.1 total cpu time spent up to now is 231.5 secs total energy = -305.77881131 Ry Harris-Foulkes estimate = -305.77882027 Ry estimated scf accuracy < 0.00001920 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.8 total cpu time spent up to now is 259.8 secs total energy = -305.77881636 Ry Harris-Foulkes estimate = -305.77881687 Ry estimated scf accuracy < 0.00000142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 293.8 secs total energy = -305.77881715 Ry Harris-Foulkes estimate = -305.77881715 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 323.1 secs total energy = -305.77881720 Ry Harris-Foulkes estimate = -305.77881723 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 349.3 secs total energy = -305.77881722 Ry Harris-Foulkes estimate = -305.77881723 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.9 total cpu time spent up to now is 376.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36067 PWs) bands (ev): -15.8321 -15.8321 -15.7787 -15.7787 -15.6360 -15.6360 -15.5896 -15.5896 -15.5476 -15.5476 -15.5330 -15.5330 -5.3236 -5.3236 -5.0708 -5.0708 -4.8041 -4.8041 -4.7031 -4.7031 -4.6275 -4.6275 -4.5278 -4.5278 -4.2033 -4.2033 -4.1750 -4.1750 -3.9510 -3.9510 -3.9258 -3.9258 -3.3872 -3.3872 -3.3539 -3.3539 -3.3208 -3.3208 -3.1436 -3.1436 -3.1346 -3.1346 -3.0447 -3.0447 -2.8489 -2.8489 -2.7969 -2.7969 -2.7410 -2.7410 -2.6737 -2.6737 -2.6495 -2.6495 -2.6250 -2.6250 1.2348 1.2348 1.3672 1.3672 2.9268 2.9268 3.2016 3.2016 3.3533 3.3533 3.4141 3.4141 3.4155 3.4155 3.4522 3.4522 4.4674 4.4674 4.6277 4.6277 4.7140 4.7140 4.9680 4.9680 6.8759 6.8759 7.7999 7.7999 7.8477 7.8477 7.9065 7.9065 8.1554 8.1554 8.1789 8.1789 8.2383 8.2383 8.3603 8.3603 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 0.2478 ( 35992 PWs) bands (ev): -15.8203 -15.8203 -15.7939 -15.7939 -15.6243 -15.6243 -15.6022 -15.6022 -15.5414 -15.5414 -15.5349 -15.5349 -5.2701 -5.2701 -5.1459 -5.1459 -4.7594 -4.7594 -4.7071 -4.7071 -4.6166 -4.6166 -4.5673 -4.5673 -4.1830 -4.1830 -4.1755 -4.1755 -3.9382 -3.9382 -3.9059 -3.9059 -3.4172 -3.4172 -3.3692 -3.3692 -3.3081 -3.3081 -3.2408 -3.2408 -3.1003 -3.1003 -3.0735 -3.0735 -2.8469 -2.8469 -2.8038 -2.8038 -2.7355 -2.7355 -2.6909 -2.6909 -2.5941 -2.5941 -2.5858 -2.5858 1.3007 1.3007 1.3786 1.3786 2.8909 2.8909 3.0574 3.0574 3.3264 3.3264 3.3565 3.3565 3.4106 3.4106 3.4352 3.4352 4.6514 4.6514 4.7526 4.7526 4.8021 4.8021 4.9204 4.9204 7.1861 7.1861 7.5665 7.5665 7.7391 7.7391 7.8672 7.8672 8.0535 8.0535 8.0813 8.0813 8.3203 8.3204 8.4988 8.4988 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 0.2500-0.0630 ( 36000 PWs) bands (ev): -15.8197 -15.8197 -15.7819 -15.7819 -15.6307 -15.6307 -15.6050 -15.6050 -15.5497 -15.5497 -15.5303 -15.5303 -5.3556 -5.3556 -5.1493 -5.1493 -4.7616 -4.7616 -4.7205 -4.7205 -4.5730 -4.5730 -4.5479 -4.5479 -4.2501 -4.2501 -4.1946 -4.1946 -3.9505 -3.9505 -3.8988 -3.8988 -3.4389 -3.4389 -3.3339 -3.3339 -3.2545 -3.2545 -3.1716 -3.1716 -3.0718 -3.0718 -3.0157 -3.0157 -2.8791 -2.8791 -2.8009 -2.8009 -2.7147 -2.7147 -2.6861 -2.6861 -2.6000 -2.6000 -2.5708 -2.5708 1.2554 1.2554 1.3708 1.3708 2.9629 2.9629 3.1011 3.1011 3.2891 3.2891 3.3918 3.3918 3.4138 3.4138 3.4524 3.4524 4.4902 4.4902 4.6233 4.6233 4.8299 4.8299 4.9651 4.9651 7.1407 7.1407 7.4939 7.4939 7.6044 7.6044 7.9339 7.9339 8.0661 8.0661 8.1694 8.1694 8.2677 8.2677 8.4246 8.4247 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 0.2500 0.1848 ( 36025 PWs) bands (ev): -15.8168 -15.8168 -15.7856 -15.7856 -15.6334 -15.6334 -15.5975 -15.5975 -15.5542 -15.5542 -15.5297 -15.5297 -5.3609 -5.3609 -5.1734 -5.1734 -4.7343 -4.7343 -4.7028 -4.7028 -4.5927 -4.5927 -4.5243 -4.5243 -4.2286 -4.2286 -4.1858 -4.1858 -3.9414 -3.9414 -3.9035 -3.9035 -3.4481 -3.4481 -3.3617 -3.3617 -3.3070 -3.3070 -3.1682 -3.1682 -3.0584 -3.0584 -3.0302 -3.0302 -2.8768 -2.8768 -2.7828 -2.7828 -2.7312 -2.7312 -2.6822 -2.6822 -2.5978 -2.5978 -2.5710 -2.5710 1.3408 1.3408 1.3874 1.3874 2.9234 2.9234 3.0281 3.0281 3.2754 3.2754 3.2882 3.2882 3.3657 3.3657 3.5171 3.5171 4.6019 4.6019 4.7099 4.7099 4.9194 4.9194 4.9781 4.9781 7.2877 7.2877 7.3551 7.3551 7.4713 7.4713 7.8115 7.8115 7.9949 7.9949 8.1356 8.1356 8.3358 8.3358 8.4634 8.4637 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 0.2500-0.3108 ( 35991 PWs) bands (ev): -15.8049 -15.8049 -15.7984 -15.7984 -15.6286 -15.6286 -15.6060 -15.6060 -15.5485 -15.5485 -15.5308 -15.5308 -5.2809 -5.2809 -5.2473 -5.2473 -4.7428 -4.7428 -4.7012 -4.7012 -4.5929 -4.5929 -4.5396 -4.5396 -4.2413 -4.2413 -4.1719 -4.1719 -3.9506 -3.9506 -3.8856 -3.8856 -3.4571 -3.4571 -3.3775 -3.3775 -3.2945 -3.2945 -3.1881 -3.1881 -3.0792 -3.0792 -3.0113 -3.0113 -2.8660 -2.8660 -2.7643 -2.7643 -2.7270 -2.7270 -2.6895 -2.6895 -2.5919 -2.5919 -2.5478 -2.5478 1.2908 1.2908 1.4262 1.4262 2.8155 2.8155 3.1296 3.1296 3.2089 3.2089 3.3228 3.3228 3.3668 3.3668 3.5142 3.5142 4.6529 4.6529 4.7632 4.7632 4.8729 4.8729 4.9417 4.9417 7.2330 7.2330 7.5837 7.5837 7.6731 7.6731 7.8326 7.8326 7.8627 7.8627 8.0307 8.0307 8.3545 8.3545 8.4107 8.4108 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 = 0.0000-0.5001 0.1260 ( 35978 PWs) bands (ev): -15.8046 -15.8046 -15.7856 -15.7856 -15.6412 -15.6412 -15.5996 -15.5996 -15.5602 -15.5602 -15.5262 -15.5262 -5.3291 -5.3291 -5.2735 -5.2735 -4.7560 -4.7560 -4.7267 -4.7267 -4.5618 -4.5618 -4.5313 -4.5313 -4.2630 -4.2630 -4.2121 -4.2121 -3.9327 -3.9327 -3.9069 -3.9069 -3.4150 -3.4150 -3.3870 -3.3870 -3.2484 -3.2484 -3.1063 -3.1063 -3.0457 -3.0457 -2.9330 -2.9330 -2.8774 -2.8774 -2.7868 -2.7868 -2.7718 -2.7718 -2.6759 -2.6759 -2.5739 -2.5739 -2.5386 -2.5386 1.2989 1.2989 1.3639 1.3639 3.0043 3.0043 3.0056 3.0056 3.1907 3.1907 3.3823 3.3823 3.4149 3.4149 3.4713 3.4713 4.5516 4.5516 4.6779 4.6779 4.7962 4.7962 5.0039 5.0039 7.2734 7.2734 7.4085 7.4085 7.4282 7.4282 7.7119 7.7119 8.0309 8.0309 8.1907 8.1907 8.4320 8.4320 8.5215 8.5215 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 = 0.0000-0.5001 0.3738 ( 35975 PWs) bands (ev): -15.8013 -15.8013 -15.7900 -15.7900 -15.6391 -15.6391 -15.5956 -15.5956 -15.5656 -15.5656 -15.5257 -15.5257 -5.3875 -5.3875 -5.2404 -5.2404 -4.7366 -4.7366 -4.6981 -4.6981 -4.5650 -4.5650 -4.5155 -4.5155 -4.2626 -4.2626 -4.1758 -4.1758 -3.9403 -3.9403 -3.9052 -3.9052 -3.4636 -3.4636 -3.4124 -3.4124 -3.2633 -3.2633 -3.1153 -3.1153 -3.0554 -3.0554 -2.9491 -2.9491 -2.8876 -2.8876 -2.8077 -2.8077 -2.7320 -2.7320 -2.6467 -2.6467 -2.5847 -2.5847 -2.5311 -2.5311 1.3463 1.3463 1.4292 1.4292 2.8135 2.8135 3.0917 3.0917 3.1781 3.1781 3.2784 3.2784 3.3549 3.3549 3.5536 3.5536 4.6305 4.6305 4.8036 4.8036 4.8603 4.8603 4.9966 4.9966 7.0741 7.0741 7.3847 7.3847 7.5438 7.5438 7.7472 7.7472 7.8900 7.8900 8.0390 8.0390 8.2590 8.2590 8.5382 8.5383 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 = 0.2500-0.0041-0.0630 ( 36000 PWs) bands (ev): -15.8197 -15.8197 -15.7819 -15.7819 -15.6307 -15.6307 -15.6050 -15.6050 -15.5496 -15.5496 -15.5303 -15.5303 -5.3556 -5.3556 -5.1493 -5.1493 -4.7616 -4.7616 -4.7205 -4.7205 -4.5730 -4.5730 -4.5479 -4.5479 -4.2501 -4.2501 -4.1946 -4.1946 -3.9505 -3.9505 -3.8988 -3.8988 -3.4389 -3.4389 -3.3339 -3.3339 -3.2545 -3.2545 -3.1716 -3.1716 -3.0718 -3.0718 -3.0157 -3.0157 -2.8791 -2.8791 -2.8009 -2.8009 -2.7147 -2.7147 -2.6861 -2.6861 -2.6000 -2.6000 -2.5708 -2.5708 1.2554 1.2554 1.3708 1.3708 2.9629 2.9629 3.1011 3.1011 3.2891 3.2891 3.3918 3.3918 3.4138 3.4138 3.4524 3.4524 4.4902 4.4902 4.6233 4.6233 4.8299 4.8299 4.9651 4.9651 7.1407 7.1407 7.4939 7.4939 7.6044 7.6044 7.9339 7.9339 8.0661 8.0661 8.1694 8.1694 8.2677 8.2677 8.4247 8.4247 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 = 0.2500-0.0041 0.1848 ( 36025 PWs) bands (ev): -15.8168 -15.8168 -15.7856 -15.7856 -15.6334 -15.6334 -15.5975 -15.5975 -15.5542 -15.5542 -15.5297 -15.5297 -5.3609 -5.3609 -5.1734 -5.1734 -4.7343 -4.7343 -4.7028 -4.7028 -4.5927 -4.5927 -4.5243 -4.5243 -4.2286 -4.2286 -4.1858 -4.1858 -3.9414 -3.9414 -3.9035 -3.9035 -3.4481 -3.4481 -3.3617 -3.3617 -3.3070 -3.3070 -3.1682 -3.1682 -3.0584 -3.0584 -3.0302 -3.0302 -2.8768 -2.8768 -2.7828 -2.7828 -2.7312 -2.7312 -2.6822 -2.6822 -2.5978 -2.5978 -2.5710 -2.5710 1.3408 1.3408 1.3874 1.3874 2.9234 2.9234 3.0281 3.0281 3.2754 3.2754 3.2882 3.2882 3.3657 3.3657 3.5171 3.5171 4.6019 4.6019 4.7099 4.7099 4.9194 4.9194 4.9781 4.9781 7.2877 7.2877 7.3551 7.3551 7.4713 7.4713 7.8115 7.8115 7.9949 7.9949 8.1356 8.1356 8.3358 8.3358 8.4636 8.4637 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 = 0.2500-0.0041-0.3108 ( 35991 PWs) bands (ev): -15.8049 -15.8049 -15.7984 -15.7984 -15.6286 -15.6286 -15.6060 -15.6060 -15.5485 -15.5485 -15.5308 -15.5308 -5.2809 -5.2809 -5.2473 -5.2473 -4.7428 -4.7428 -4.7012 -4.7012 -4.5929 -4.5929 -4.5396 -4.5396 -4.2413 -4.2413 -4.1719 -4.1719 -3.9506 -3.9506 -3.8856 -3.8856 -3.4571 -3.4571 -3.3774 -3.3774 -3.2945 -3.2945 -3.1881 -3.1881 -3.0792 -3.0792 -3.0113 -3.0113 -2.8660 -2.8660 -2.7643 -2.7643 -2.7270 -2.7270 -2.6895 -2.6895 -2.5919 -2.5919 -2.5478 -2.5478 1.2908 1.2908 1.4262 1.4262 2.8155 2.8155 3.1296 3.1296 3.2089 3.2089 3.3228 3.3228 3.3668 3.3668 3.5142 3.5142 4.6529 4.6529 4.7632 4.7632 4.8729 4.8729 4.9417 4.9417 7.2330 7.2330 7.5837 7.5837 7.6731 7.6731 7.8326 7.8326 7.8627 7.8627 8.0307 8.0307 8.3545 8.3545 8.4107 8.4108 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 0.2459-0.1260 ( 35971 PWs) bands (ev): -15.8088 -15.8088 -15.7862 -15.7862 -15.6211 -15.6211 -15.6121 -15.6121 -15.5500 -15.5500 -15.5391 -15.5391 -5.3953 -5.3953 -5.2158 -5.2158 -4.7454 -4.7454 -4.7134 -4.7134 -4.5987 -4.5987 -4.5439 -4.5439 -4.2617 -4.2617 -4.1978 -4.1978 -3.9283 -3.9283 -3.8641 -3.8641 -3.4011 -3.4011 -3.3598 -3.3598 -3.2305 -3.2305 -3.1759 -3.1759 -3.0858 -3.0858 -2.9567 -2.9567 -2.8641 -2.8641 -2.7647 -2.7647 -2.7314 -2.7314 -2.6682 -2.6682 -2.6002 -2.6002 -2.5415 -2.5415 1.2985 1.2985 1.3302 1.3302 2.9435 2.9435 3.0192 3.0192 3.2848 3.2848 3.3539 3.3539 3.3861 3.3861 3.5088 3.5088 4.5161 4.5161 4.7004 4.7004 4.8583 4.8583 4.9359 4.9359 7.1371 7.1371 7.2418 7.2418 7.4914 7.4914 7.9640 7.9640 8.1898 8.1898 8.2610 8.2610 8.2818 8.2818 8.4063 8.4064 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 0.2459 0.1218 ( 35973 PWs) bands (ev): -15.8127 -15.8127 -15.7820 -15.7820 -15.6256 -15.6256 -15.6057 -15.6057 -15.5460 -15.5460 -15.5452 -15.5452 -5.4357 -5.4357 -5.2217 -5.2217 -4.7200 -4.7200 -4.6891 -4.6891 -4.5464 -4.5464 -4.5185 -4.5185 -4.2725 -4.2725 -4.2232 -4.2232 -3.9272 -3.9272 -3.8645 -3.8645 -3.3914 -3.3914 -3.3494 -3.3494 -3.3089 -3.3089 -3.1330 -3.1330 -3.0591 -3.0591 -2.9998 -2.9998 -2.8615 -2.8615 -2.7557 -2.7557 -2.7442 -2.7442 -2.6654 -2.6654 -2.6085 -2.6085 -2.5886 -2.5886 1.3260 1.3260 1.4345 1.4345 2.8086 2.8086 3.0907 3.0907 3.2322 3.2322 3.3358 3.3358 3.3910 3.3910 3.4513 3.4513 4.5794 4.5794 4.7704 4.7704 4.9490 4.9490 5.0144 5.0144 6.9313 6.9313 7.2051 7.2051 7.6136 7.6136 7.8259 7.8259 8.0748 8.0748 8.1288 8.1288 8.2449 8.2449 8.4863 8.4864 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 0.2459-0.3738 ( 35963 PWs) bands (ev): -15.8019 -15.8019 -15.7939 -15.7939 -15.6288 -15.6288 -15.5987 -15.5987 -15.5535 -15.5535 -15.5405 -15.5405 -5.3436 -5.3436 -5.2878 -5.2878 -4.7386 -4.7386 -4.6704 -4.6704 -4.5999 -4.5999 -4.5766 -4.5766 -4.2385 -4.2385 -4.1977 -4.1977 -3.8909 -3.8909 -3.8596 -3.8596 -3.4365 -3.4365 -3.3674 -3.3674 -3.3184 -3.3184 -3.1543 -3.1543 -3.0534 -3.0534 -2.9779 -2.9779 -2.8775 -2.8775 -2.7331 -2.7331 -2.7030 -2.7030 -2.6787 -2.6787 -2.5917 -2.5917 -2.5667 -2.5667 1.3181 1.3181 1.4020 1.4020 2.8174 2.8174 3.0724 3.0724 3.1850 3.1850 3.3126 3.3126 3.3519 3.3519 3.5408 3.5408 4.6956 4.6956 4.7472 4.7472 4.9238 4.9238 4.9983 4.9983 7.1146 7.1146 7.4413 7.4413 7.4902 7.4902 7.6312 7.6312 8.0983 8.0983 8.1686 8.1686 8.2193 8.2193 8.4665 8.4665 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 = 0.2500-0.5042 0.0630 ( 35977 PWs) bands (ev): -15.7988 -15.7988 -15.7871 -15.7871 -15.6293 -15.6293 -15.5982 -15.5982 -15.5643 -15.5643 -15.5398 -15.5398 -5.3455 -5.3455 -5.3156 -5.3156 -4.7885 -4.7885 -4.7431 -4.7431 -4.6264 -4.6264 -4.5559 -4.5559 -4.2446 -4.2446 -4.1899 -4.1899 -3.9231 -3.9231 -3.8454 -3.8454 -3.4120 -3.4120 -3.3199 -3.3199 -3.2185 -3.2185 -3.0746 -3.0746 -3.0385 -3.0385 -2.9269 -2.9269 -2.8661 -2.8661 -2.8108 -2.8108 -2.7038 -2.7038 -2.6649 -2.6649 -2.5701 -2.5701 -2.5546 -2.5546 1.1930 1.1930 1.3627 1.3627 2.9258 2.9258 3.1057 3.1057 3.1810 3.1810 3.3598 3.3598 3.4492 3.4492 3.5227 3.5227 4.5602 4.5602 4.6640 4.6640 4.8404 4.8404 4.9390 4.9390 7.1755 7.1755 7.2883 7.2883 7.4476 7.4476 7.7385 7.7385 7.9247 7.9247 8.2110 8.2110 8.4288 8.4288 8.5005 8.5005 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 = 0.2500-0.5042 0.3108 ( 35983 PWs) bands (ev): -15.7989 -15.7989 -15.7866 -15.7866 -15.6275 -15.6275 -15.6036 -15.6036 -15.5613 -15.5613 -15.5396 -15.5396 -5.4189 -5.4189 -5.3045 -5.3045 -4.7415 -4.7415 -4.7164 -4.7164 -4.5642 -4.5642 -4.5191 -4.5191 -4.2651 -4.2651 -4.2096 -4.2096 -3.9317 -3.9317 -3.8772 -3.8772 -3.4010 -3.4010 -3.3513 -3.3513 -3.1809 -3.1809 -3.1028 -3.1028 -3.0304 -3.0304 -2.9611 -2.9611 -2.8563 -2.8563 -2.8185 -2.8185 -2.7500 -2.7500 -2.6658 -2.6658 -2.5676 -2.5676 -2.5396 -2.5396 1.2772 1.2772 1.4005 1.4005 2.8442 2.8442 3.1231 3.1231 3.2090 3.2090 3.3081 3.3081 3.3850 3.3850 3.4745 3.4745 4.6679 4.6679 4.7622 4.7622 4.8436 4.8436 4.9763 4.9763 6.9770 6.9770 7.2266 7.2266 7.5303 7.5303 7.6948 7.6948 7.9775 7.9775 8.2571 8.2571 8.3226 8.3227 8.4260 8.4261 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 = 0.2500-0.5042-0.1848 ( 35973 PWs) bands (ev): -15.7961 -15.7961 -15.7905 -15.7905 -15.6266 -15.6266 -15.5983 -15.5983 -15.5663 -15.5663 -15.5397 -15.5397 -5.4013 -5.4013 -5.2985 -5.2985 -4.7566 -4.7566 -4.6899 -4.6899 -4.6237 -4.6237 -4.5540 -4.5540 -4.2354 -4.2354 -4.2001 -4.2001 -3.9186 -3.9186 -3.8522 -3.8522 -3.4265 -3.4265 -3.3552 -3.3552 -3.2283 -3.2283 -3.0841 -3.0841 -3.0241 -3.0241 -2.9552 -2.9552 -2.8582 -2.8582 -2.8018 -2.8018 -2.7314 -2.7314 -2.6380 -2.6380 -2.5838 -2.5838 -2.5488 -2.5488 1.2961 1.2961 1.3545 1.3545 2.9430 2.9430 3.0353 3.0353 3.1438 3.1438 3.3060 3.3060 3.3980 3.3980 3.5317 3.5317 4.6497 4.6497 4.8245 4.8245 4.8706 4.8706 4.9311 4.9311 7.0978 7.0978 7.3050 7.3050 7.4437 7.4437 7.6932 7.6932 7.8024 7.8024 8.1579 8.1579 8.3451 8.3451 8.4564 8.4564 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 = 0.2500-0.2542-0.0000 ( 36036 PWs) bands (ev): -15.8112 -15.8112 -15.7825 -15.7825 -15.6263 -15.6263 -15.6068 -15.6068 -15.5576 -15.5576 -15.5329 -15.5329 -5.3514 -5.3514 -5.2102 -5.2102 -4.7899 -4.7899 -4.7285 -4.7285 -4.6313 -4.6313 -4.5492 -4.5492 -4.2701 -4.2701 -4.1689 -4.1689 -3.9341 -3.9341 -3.8753 -3.8753 -3.4640 -3.4640 -3.2467 -3.2467 -3.1989 -3.1989 -3.1569 -3.1569 -3.0444 -3.0444 -2.9951 -2.9951 -2.9291 -2.9291 -2.7740 -2.7740 -2.7069 -2.7069 -2.6794 -2.6794 -2.5774 -2.5774 -2.5499 -2.5499 1.1770 1.1770 1.3723 1.3723 2.9869 2.9869 3.1621 3.1621 3.1984 3.1984 3.3524 3.3524 3.4567 3.4567 3.4919 3.4919 4.4855 4.4855 4.6813 4.6813 4.7482 4.7482 5.0037 5.0037 7.0572 7.0572 7.5370 7.5370 7.6949 7.6949 7.8026 7.8026 7.8716 7.8716 8.0704 8.0704 8.2945 8.2945 8.4757 8.4758 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 = 0.2500-0.2542 0.2478 ( 35987 PWs) bands (ev): -15.8040 -15.8040 -15.7896 -15.7896 -15.6235 -15.6235 -15.6144 -15.6144 -15.5487 -15.5487 -15.5371 -15.5371 -5.3368 -5.3368 -5.2700 -5.2700 -4.7505 -4.7505 -4.7209 -4.7209 -4.5943 -4.5943 -4.5377 -4.5377 -4.2464 -4.2464 -4.1890 -4.1890 -3.9382 -3.9382 -3.8987 -3.8987 -3.4511 -3.4511 -3.3349 -3.3349 -3.2024 -3.2024 -3.1357 -3.1357 -3.0365 -3.0365 -3.0027 -3.0027 -2.8723 -2.8723 -2.7883 -2.7883 -2.7336 -2.7336 -2.6970 -2.6970 -2.5727 -2.5727 -2.5448 -2.5448 1.2726 1.2726 1.3748 1.3748 2.9582 2.9582 3.0723 3.0723 3.1895 3.1895 3.2972 3.2972 3.4291 3.4291 3.4903 3.4903 4.6664 4.6664 4.7128 4.7128 4.8699 4.8699 4.9152 4.9152 7.2918 7.2918 7.4502 7.4502 7.5526 7.5526 7.6444 7.6444 7.8715 7.8715 8.1730 8.1730 8.3367 8.3367 8.3731 8.3731 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 = 0.2500-0.2542-0.2478 ( 35987 PWs) bands (ev): -15.8040 -15.8040 -15.7896 -15.7896 -15.6235 -15.6235 -15.6144 -15.6144 -15.5487 -15.5487 -15.5371 -15.5371 -5.3368 -5.3368 -5.2700 -5.2700 -4.7505 -4.7505 -4.7209 -4.7209 -4.5943 -4.5943 -4.5377 -4.5377 -4.2464 -4.2464 -4.1890 -4.1890 -3.9382 -3.9382 -3.8987 -3.8987 -3.4511 -3.4511 -3.3349 -3.3349 -3.2024 -3.2024 -3.1357 -3.1357 -3.0365 -3.0365 -3.0027 -3.0027 -2.8723 -2.8723 -2.7883 -2.7883 -2.7336 -2.7336 -2.6970 -2.6970 -2.5727 -2.5727 -2.5448 -2.5448 1.2726 1.2726 1.3748 1.3748 2.9582 2.9582 3.0723 3.0723 3.1895 3.1895 3.2972 3.2972 3.4291 3.4291 3.4903 3.4903 4.6664 4.6664 4.7128 4.7128 4.8699 4.8699 4.9152 4.9152 7.2918 7.2918 7.4502 7.4502 7.5526 7.5526 7.6444 7.6444 7.8715 7.8715 8.1730 8.1730 8.3367 8.3367 8.3731 8.3731 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 0.0082 0.1260 ( 35978 PWs) bands (ev): -15.8046 -15.8046 -15.7856 -15.7856 -15.6412 -15.6412 -15.5996 -15.5996 -15.5602 -15.5602 -15.5262 -15.5262 -5.3291 -5.3291 -5.2735 -5.2735 -4.7560 -4.7560 -4.7267 -4.7267 -4.5618 -4.5618 -4.5313 -4.5313 -4.2630 -4.2630 -4.2121 -4.2121 -3.9327 -3.9327 -3.9069 -3.9069 -3.4149 -3.4149 -3.3870 -3.3870 -3.2484 -3.2484 -3.1063 -3.1063 -3.0457 -3.0457 -2.9330 -2.9330 -2.8774 -2.8774 -2.7868 -2.7868 -2.7718 -2.7718 -2.6759 -2.6759 -2.5739 -2.5739 -2.5386 -2.5386 1.2989 1.2989 1.3639 1.3639 3.0043 3.0043 3.0056 3.0056 3.1907 3.1907 3.3823 3.3823 3.4149 3.4149 3.4713 3.4713 4.5516 4.5516 4.6779 4.6779 4.7962 4.7962 5.0039 5.0039 7.2734 7.2734 7.4085 7.4085 7.4282 7.4282 7.7119 7.7119 8.0309 8.0309 8.1907 8.1907 8.4320 8.4320 8.5214 8.5215 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 0.0082 0.3738 ( 35975 PWs) bands (ev): -15.8013 -15.8013 -15.7900 -15.7900 -15.6391 -15.6391 -15.5956 -15.5956 -15.5656 -15.5656 -15.5257 -15.5257 -5.3875 -5.3875 -5.2404 -5.2404 -4.7366 -4.7366 -4.6981 -4.6981 -4.5650 -4.5650 -4.5155 -4.5155 -4.2626 -4.2626 -4.1758 -4.1758 -3.9403 -3.9403 -3.9052 -3.9052 -3.4636 -3.4636 -3.4124 -3.4124 -3.2633 -3.2633 -3.1153 -3.1153 -3.0554 -3.0554 -2.9491 -2.9491 -2.8876 -2.8876 -2.8077 -2.8077 -2.7320 -2.7320 -2.6467 -2.6467 -2.5847 -2.5847 -2.5311 -2.5311 1.3463 1.3463 1.4292 1.4292 2.8135 2.8135 3.0917 3.0917 3.1781 3.1781 3.2784 3.2784 3.3549 3.3549 3.5536 3.5536 4.6305 4.6305 4.8036 4.8036 4.8603 4.8603 4.9966 4.9966 7.0741 7.0741 7.3847 7.3847 7.5438 7.5438 7.7472 7.7472 7.8900 7.8900 8.0390 8.0390 8.2590 8.2590 8.5383 8.5383 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 0.2583 0.0630 ( 35977 PWs) bands (ev): -15.7988 -15.7988 -15.7871 -15.7871 -15.6293 -15.6293 -15.5982 -15.5982 -15.5643 -15.5643 -15.5398 -15.5398 -5.3455 -5.3455 -5.3156 -5.3156 -4.7885 -4.7885 -4.7431 -4.7431 -4.6264 -4.6264 -4.5559 -4.5559 -4.2446 -4.2446 -4.1899 -4.1899 -3.9231 -3.9231 -3.8454 -3.8454 -3.4120 -3.4120 -3.3199 -3.3199 -3.2185 -3.2185 -3.0746 -3.0746 -3.0385 -3.0385 -2.9269 -2.9269 -2.8661 -2.8661 -2.8108 -2.8108 -2.7038 -2.7038 -2.6649 -2.6649 -2.5701 -2.5701 -2.5546 -2.5546 1.1930 1.1930 1.3627 1.3627 2.9258 2.9258 3.1057 3.1057 3.1810 3.1810 3.3598 3.3598 3.4492 3.4492 3.5227 3.5227 4.5602 4.5602 4.6640 4.6640 4.8404 4.8404 4.9390 4.9390 7.1755 7.1755 7.2883 7.2883 7.4476 7.4476 7.7385 7.7385 7.9247 7.9247 8.2110 8.2110 8.4288 8.4288 8.5005 8.5006 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 0.2583 0.3108 ( 35983 PWs) bands (ev): -15.7989 -15.7989 -15.7866 -15.7866 -15.6275 -15.6275 -15.6036 -15.6036 -15.5612 -15.5612 -15.5396 -15.5396 -5.4189 -5.4189 -5.3045 -5.3045 -4.7415 -4.7415 -4.7164 -4.7164 -4.5642 -4.5642 -4.5191 -4.5191 -4.2651 -4.2651 -4.2096 -4.2096 -3.9317 -3.9317 -3.8772 -3.8772 -3.4010 -3.4010 -3.3513 -3.3513 -3.1809 -3.1809 -3.1028 -3.1028 -3.0304 -3.0304 -2.9611 -2.9611 -2.8563 -2.8563 -2.8185 -2.8185 -2.7500 -2.7500 -2.6658 -2.6658 -2.5676 -2.5676 -2.5396 -2.5396 1.2772 1.2772 1.4005 1.4005 2.8442 2.8442 3.1231 3.1231 3.2090 3.2090 3.3081 3.3081 3.3850 3.3850 3.4745 3.4745 4.6679 4.6679 4.7622 4.7622 4.8436 4.8436 4.9763 4.9763 6.9770 6.9770 7.2266 7.2266 7.5303 7.5303 7.6948 7.6948 7.9775 7.9775 8.2571 8.2571 8.3226 8.3226 8.4260 8.4261 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 0.2583-0.1848 ( 35973 PWs) bands (ev): -15.7961 -15.7961 -15.7905 -15.7905 -15.6266 -15.6266 -15.5983 -15.5983 -15.5663 -15.5663 -15.5397 -15.5397 -5.4013 -5.4013 -5.2985 -5.2985 -4.7566 -4.7566 -4.6899 -4.6899 -4.6237 -4.6237 -4.5540 -4.5540 -4.2354 -4.2354 -4.2001 -4.2001 -3.9186 -3.9186 -3.8522 -3.8522 -3.4265 -3.4265 -3.3552 -3.3552 -3.2283 -3.2283 -3.0841 -3.0841 -3.0241 -3.0241 -2.9552 -2.9552 -2.8582 -2.8582 -2.8018 -2.8018 -2.7314 -2.7314 -2.6380 -2.6380 -2.5838 -2.5838 -2.5488 -2.5488 1.2961 1.2961 1.3545 1.3545 2.9430 2.9430 3.0353 3.0353 3.1438 3.1438 3.3060 3.3060 3.3980 3.3980 3.5317 3.5317 4.6497 4.6497 4.8245 4.8245 4.8706 4.8706 4.9311 4.9311 7.0978 7.0978 7.3050 7.3050 7.4437 7.4437 7.6932 7.6932 7.8024 7.8024 8.1579 8.1579 8.3451 8.3451 8.4564 8.4564 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 =-0.5000-0.4918 0.2521 ( 35920 PWs) bands (ev): -15.7918 -15.7918 -15.7895 -15.7895 -15.6159 -15.6159 -15.5911 -15.5911 -15.5683 -15.5683 -15.5610 -15.5610 -5.3599 -5.3599 -5.3486 -5.3486 -4.8230 -4.8230 -4.7947 -4.7947 -4.6437 -4.6437 -4.5919 -4.5919 -4.2153 -4.2153 -4.1713 -4.1713 -3.9225 -3.9225 -3.8051 -3.8051 -3.3636 -3.3636 -3.3182 -3.3182 -3.1671 -3.1671 -3.0052 -3.0052 -2.9824 -2.9824 -2.9423 -2.9423 -2.8826 -2.8826 -2.8050 -2.8050 -2.6981 -2.6981 -2.6290 -2.6290 -2.5864 -2.5864 -2.5674 -2.5674 1.1036 1.1036 1.3435 1.3435 2.9157 2.9157 3.0608 3.0608 3.2120 3.2120 3.4643 3.4643 3.4777 3.4777 3.5068 3.5068 4.5580 4.5580 4.6754 4.6754 4.8379 4.8379 4.8788 4.8788 7.1653 7.1653 7.4603 7.4603 7.5247 7.5247 7.7177 7.7177 7.8747 7.8747 7.8998 7.8998 8.2571 8.2571 8.3580 8.3581 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 =-0.5000-0.4918 0.4999 ( 35936 PWs) bands (ev): -15.7909 -15.7909 -15.7898 -15.7898 -15.6126 -15.6126 -15.6013 -15.6013 -15.5627 -15.5627 -15.5602 -15.5602 -5.3989 -5.3989 -5.3941 -5.3941 -4.7619 -4.7619 -4.7350 -4.7350 -4.6028 -4.6028 -4.5330 -4.5330 -4.2592 -4.2592 -4.2023 -4.2023 -3.9113 -3.9113 -3.8499 -3.8499 -3.3675 -3.3675 -3.3022 -3.3022 -3.1668 -3.1668 -3.0496 -3.0496 -3.0024 -3.0024 -2.9539 -2.9539 -2.8610 -2.8610 -2.8141 -2.8141 -2.7124 -2.7124 -2.6777 -2.6777 -2.5592 -2.5592 -2.5431 -2.5431 1.2157 1.2157 1.3373 1.3373 2.9465 2.9465 3.0885 3.0885 3.1598 3.1598 3.3734 3.3734 3.4259 3.4259 3.4346 3.4346 4.6956 4.6956 4.7367 4.7367 4.8708 4.8708 4.9077 4.9077 7.2184 7.2184 7.2404 7.2404 7.2844 7.2844 7.4593 7.4593 7.9656 7.9656 8.2061 8.2061 8.2913 8.2913 8.3596 8.3596 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 5.5124 ev ! total energy = -305.77881723 Ry Harris-Foulkes estimate = -305.77881723 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -33.33933412 Ry hartree contribution = 43.25188025 Ry xc contribution = -60.97821175 Ry ewald contribution = -254.71315161 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs3BP2.save init_run : 8.75s CPU 8.99s WALL ( 1 calls) electrons : 358.72s CPU 365.83s WALL ( 1 calls) Called by init_run: wfcinit : 7.46s CPU 7.60s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 313.82s CPU 319.71s WALL ( 12 calls) sum_band : 36.83s CPU 37.51s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.14s WALL ( 13 calls) newd : 8.06s CPU 8.53s WALL ( 13 calls) mix_rho : 0.16s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.69s CPU 1.71s WALL ( 650 calls) cegterg : 275.90s CPU 281.51s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.67s WALL ( 312 calls) addusdens : 0.75s CPU 1.19s WALL ( 12 calls) Called by *egterg: h_psi : 199.10s CPU 200.89s WALL ( 1688 calls) s_psi : 15.57s CPU 15.52s WALL ( 1688 calls) g_psi : 0.33s CPU 0.36s WALL ( 1350 calls) cdiaghg : 34.38s CPU 34.51s WALL ( 1662 calls) cegterg:over : 12.06s CPU 12.04s WALL ( 1350 calls) cegterg:upda : 12.22s CPU 12.27s WALL ( 1350 calls) cegterg:last : 4.20s CPU 4.18s WALL ( 312 calls) cdiaghg:chol : 1.50s CPU 1.58s WALL ( 1662 calls) cdiaghg:inve : 1.19s CPU 1.11s WALL ( 1662 calls) cdiaghg:para : 2.07s CPU 2.25s WALL ( 3324 calls) Called by h_psi: h_psi:vloc : 153.40s CPU 155.19s WALL ( 1688 calls) h_psi:vnl : 45.12s CPU 45.13s WALL ( 1688 calls) add_vuspsi : 25.03s CPU 25.11s WALL ( 1688 calls) General routines calbec : 26.71s CPU 26.62s WALL ( 2000 calls) fft : 0.50s CPU 0.42s WALL ( 387 calls) ffts : 0.06s CPU 0.10s WALL ( 100 calls) fftw : 172.04s CPU 174.00s WALL ( 415424 calls) interpolate : 0.20s CPU 0.20s WALL ( 100 calls) Parallel routines fft_scatter : 83.43s CPU 83.91s WALL ( 415911 calls) PWSCF : 6m21.94s CPU 6m33.09s WALL This run was terminated on: 22:58:56 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=