Program PWSCF v.5.1.1 starts on 13Dec2015 at 15:34:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 41 11 3245 1373 211 Max 74 42 12 3249 1388 215 Sum 3509 1983 573 155893 66305 10245 bravais-lattice index = 14 lattice parameter (alat) = 11.6377 a.u. unit-cell volume = 1573.6919 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.637659 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.031878 celldm(5)= -0.031878 celldm(6)= -0.031878 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.031878 0.999492 0.000000 ) a(3) = ( -0.031878 -0.032911 0.998950 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.031895 0.032963 ) b(2) = ( 0.000000 1.000509 0.032963 ) b(3) = ( 0.000000 0.000000 1.001051 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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: /home/autes/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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2502628), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5005257), wk = 0.0156250 k( 4) = ( 0.0000000 0.2501271 0.0082407), wk = 0.0312500 k( 5) = ( 0.0000000 0.2501271 0.2585035), wk = 0.0312500 k( 6) = ( 0.0000000 0.2501271 -0.4922850), wk = 0.0312500 k( 7) = ( 0.0000000 0.2501271 -0.2420222), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5002543 -0.0164813), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5002543 0.2337815), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5002543 -0.5170070), wk = 0.0156250 k( 11) = ( 0.2500000 0.0079736 0.0082407), wk = 0.0312500 k( 12) = ( 0.2500000 0.0079736 0.2585035), wk = 0.0312500 k( 13) = ( 0.2500000 0.0079736 -0.4922850), wk = 0.0312500 k( 14) = ( 0.2500000 0.0079736 -0.2420222), wk = 0.0312500 k( 15) = ( 0.2500000 0.2581008 0.0164813), wk = 0.0312500 k( 16) = ( 0.2500000 0.2581008 0.2667442), wk = 0.0312500 k( 17) = ( 0.2500000 0.2581008 -0.4840444), wk = 0.0312500 k( 18) = ( 0.2500000 0.2581008 -0.2337815), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4922806 -0.0082407), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4922806 0.2420222), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4922806 -0.5087663), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4922806 -0.2585035), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2421535 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2421535 0.2502628), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2421535 -0.5005257), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2421535 -0.2502628), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0159473 -0.0164813), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0159473 0.2337815), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0159473 -0.5170070), wk = 0.0156250 k( 30) = ( -0.5000000 0.2341799 -0.0082407), wk = 0.0312500 k( 31) = ( -0.5000000 0.2341799 0.2420222), wk = 0.0312500 k( 32) = ( -0.5000000 0.2341799 -0.5087663), wk = 0.0312500 k( 33) = ( -0.5000000 0.2341799 -0.2585035), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5162015 -0.0329626), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5162015 0.2173002), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5162015 -0.5334883), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 155893 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 66305 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 360, 80) NL pseudopotentials 0.79 Mb ( 180, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3249) G-vector shells 0.02 Mb ( 2605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 360, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.70 Mb ( 288, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99909, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 66.1 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 104.3 secs total energy = -288.24134888 Ry Harris-Foulkes estimate = -288.75426630 Ry estimated scf accuracy < 1.34118663 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.0 total cpu time spent up to now is 128.9 secs total energy = -288.41128579 Ry Harris-Foulkes estimate = -288.44679007 Ry estimated scf accuracy < 0.16286611 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 4.5 total cpu time spent up to now is 159.5 secs total energy = -288.40159911 Ry Harris-Foulkes estimate = -288.41981247 Ry estimated scf accuracy < 0.06167985 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 2.4 total cpu time spent up to now is 194.2 secs total energy = -288.40819343 Ry Harris-Foulkes estimate = -288.40931915 Ry estimated scf accuracy < 0.00400312 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 5.6 total cpu time spent up to now is 241.4 secs total energy = -288.40893565 Ry Harris-Foulkes estimate = -288.40888117 Ry estimated scf accuracy < 0.00069131 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.2 total cpu time spent up to now is 267.4 secs total energy = -288.40899647 Ry Harris-Foulkes estimate = -288.40897873 Ry estimated scf accuracy < 0.00006719 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 299.6 secs total energy = -288.40901683 Ry Harris-Foulkes estimate = -288.40900943 Ry estimated scf accuracy < 0.00001373 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 333.0 secs total energy = -288.40902404 Ry Harris-Foulkes estimate = -288.40901857 Ry estimated scf accuracy < 0.00000234 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 367.5 secs total energy = -288.40902753 Ry Harris-Foulkes estimate = -288.40902445 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 394.7 secs total energy = -288.40902911 Ry Harris-Foulkes estimate = -288.40902756 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 422.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8319 PWs) bands (ev): -16.7901 -16.7901 -15.8736 -15.8736 -15.8734 -15.8734 -13.2140 -13.2140 -13.2138 -13.2138 -13.0827 -13.0827 -12.7156 -12.7156 -11.2431 -11.2431 -11.2426 -11.2426 -6.2958 -6.2958 -6.2907 -6.2907 -5.8378 -5.8378 -5.3386 -5.3386 -3.6898 -3.6898 -3.6792 -3.6792 -3.4037 -3.4037 -2.9921 -2.9921 -2.4532 -2.4532 -2.4312 -2.4312 -2.0855 -2.0855 -2.0714 -2.0714 -0.6301 -0.6301 -0.6217 -0.6217 -0.4586 -0.4586 -0.3943 -0.3943 -0.3778 -0.3778 -0.1694 -0.1694 0.4365 0.4365 0.4878 0.4878 0.5270 0.5270 0.7547 0.7547 1.5888 1.5888 1.5891 1.5891 3.9188 3.9188 5.9235 5.9235 5.9329 5.9329 6.7967 6.7967 6.7967 6.7967 7.3059 7.3059 8.4995 8.4995 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 0.0000 0.0000 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 0.2503 ( 8307 PWs) bands (ev): -16.7726 -16.7726 -15.9045 -15.9044 -15.8699 -15.8698 -13.2618 -13.2618 -13.2103 -13.2103 -13.0344 -13.0344 -12.6752 -12.6752 -11.2936 -11.2935 -11.2445 -11.2445 -6.3268 -6.3246 -6.3004 -6.2982 -5.7113 -5.7111 -5.3429 -5.3427 -3.8490 -3.8481 -3.6910 -3.6906 -3.2737 -3.2720 -3.1306 -3.1304 -2.4061 -2.3940 -2.3544 -2.3467 -2.1223 -2.1156 -1.9767 -1.9749 -0.7347 -0.7222 -0.6098 -0.5953 -0.5214 -0.5130 -0.3328 -0.2974 -0.2556 -0.2314 -0.1205 -0.1162 0.2367 0.2415 0.4239 0.4263 0.5150 0.5159 0.8933 0.8942 1.4391 1.4398 1.5432 1.5439 4.1424 4.1426 5.7089 5.7098 5.9664 5.9670 6.6050 6.6058 6.8398 6.8402 7.7112 7.7128 8.7627 8.7630 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 0.0000 0.0000 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 0.0000-0.5005 ( 8316 PWs) bands (ev): -16.7541 -16.7541 -15.9338 -15.9338 -15.8686 -15.8686 -13.2903 -13.2903 -13.2109 -13.2109 -13.0022 -13.0022 -12.6318 -12.6318 -11.3462 -11.3462 -11.2461 -11.2461 -6.3534 -6.3534 -6.3079 -6.3079 -5.5663 -5.5663 -5.3484 -5.3484 -4.0238 -4.0238 -3.6911 -3.6911 -3.2349 -3.2349 -3.0939 -3.0939 -2.4455 -2.4455 -2.3979 -2.3979 -2.0585 -2.0585 -1.8241 -1.8241 -0.7742 -0.7742 -0.5981 -0.5981 -0.5677 -0.5677 -0.2377 -0.2377 -0.1553 -0.1553 -0.0592 -0.0592 0.0354 0.0354 0.4004 0.4004 0.5426 0.5426 0.9703 0.9703 1.2708 1.2708 1.4889 1.4889 4.4357 4.4357 5.4230 5.4230 6.0111 6.0111 6.4847 6.4847 6.8536 6.8536 8.2955 8.2955 8.9242 8.9242 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 0.0000 0.0000 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 0.2501 0.0082 ( 8307 PWs) bands (ev): -16.7726 -16.7726 -15.9045 -15.9044 -15.8699 -15.8698 -13.2618 -13.2618 -13.2103 -13.2103 -13.0344 -13.0344 -12.6752 -12.6752 -11.2936 -11.2935 -11.2445 -11.2445 -6.3268 -6.3246 -6.3004 -6.2982 -5.7113 -5.7111 -5.3429 -5.3427 -3.8490 -3.8481 -3.6910 -3.6906 -3.2737 -3.2720 -3.1306 -3.1304 -2.4061 -2.3940 -2.3544 -2.3467 -2.1223 -2.1156 -1.9767 -1.9749 -0.7347 -0.7222 -0.6098 -0.5953 -0.5214 -0.5130 -0.3328 -0.2974 -0.2556 -0.2314 -0.1205 -0.1162 0.2367 0.2415 0.4239 0.4263 0.5150 0.5159 0.8933 0.8942 1.4391 1.4398 1.5432 1.5439 4.1424 4.1426 5.7089 5.7098 5.9664 5.9670 6.6050 6.6058 6.8398 6.8402 7.7112 7.7128 8.7627 8.7630 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 0.0000 0.0000 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 0.2501 0.2585 ( 8296 PWs) bands (ev): -16.7601 -16.7601 -15.9098 -15.9096 -15.8800 -15.8798 -13.2760 -13.2758 -13.2071 -13.2070 -13.0303 -13.0302 -12.6749 -12.6749 -11.2913 -11.2912 -11.2366 -11.2365 -6.3409 -6.3386 -6.2899 -6.2875 -5.7051 -5.7050 -5.3358 -5.3356 -3.8299 -3.8289 -3.7010 -3.7006 -3.3223 -3.3170 -3.2278 -3.2238 -2.3752 -2.3627 -2.2520 -2.2390 -2.1840 -2.1742 -1.9337 -1.9312 -0.6794 -0.6614 -0.6227 -0.6058 -0.4882 -0.4488 -0.3595 -0.3282 -0.1714 -0.1664 -0.0759 -0.0635 0.2429 0.2483 0.3828 0.3892 0.4717 0.4741 0.8887 0.8905 1.4055 1.4068 1.4594 1.4606 4.1327 4.1330 5.7227 5.7239 5.9547 5.9556 6.5802 6.5810 6.8286 6.8301 8.1006 8.1026 8.8854 8.8861 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 0.0000 0.0000 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 0.2501-0.4923 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9317 -15.9317 -15.8857 -15.8857 -13.2997 -13.2996 -13.2124 -13.2123 -12.9990 -12.9989 -12.6309 -12.6309 -11.3387 -11.3384 -11.2437 -11.2434 -6.3589 -6.3541 -6.3120 -6.3071 -5.5667 -5.5636 -5.3346 -5.3322 -3.9812 -3.9771 -3.7469 -3.7444 -3.3838 -3.3818 -3.0991 -3.0961 -2.4288 -2.4051 -2.2919 -2.2876 -2.0778 -2.0597 -1.7566 -1.7556 -0.7477 -0.7330 -0.5739 -0.5612 -0.5257 -0.4993 -0.3047 -0.2983 -0.1877 -0.1826 -0.0727 -0.0636 0.1706 0.1751 0.3454 0.3487 0.5043 0.5067 0.9612 0.9648 1.2595 1.2618 1.3941 1.3949 4.4240 4.4301 5.4222 5.4254 6.0032 6.0108 6.4885 6.4892 6.8133 6.8148 8.5302 8.5316 8.9528 8.9541 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 0.0000 0.0000 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 0.2501-0.2420 ( 8304 PWs) bands (ev): -16.7550 -16.7550 -15.9180 -15.9179 -15.8835 -15.8833 -13.2906 -13.2904 -13.2117 -13.2116 -13.0024 -13.0024 -12.6306 -12.6305 -11.3433 -11.3430 -11.2499 -11.2495 -6.3521 -6.3478 -6.3148 -6.3103 -5.5744 -5.5714 -5.3416 -5.3393 -3.9798 -3.9753 -3.7484 -3.7458 -3.3019 -3.3002 -3.0914 -3.0871 -2.4198 -2.3963 -2.2823 -2.2710 -2.0567 -2.0393 -1.8957 -1.8943 -0.7853 -0.7711 -0.5816 -0.5720 -0.4481 -0.4266 -0.4073 -0.3877 -0.2433 -0.2372 -0.1383 -0.1336 0.1899 0.1965 0.3560 0.3581 0.5591 0.5633 0.9683 0.9729 1.3342 1.3363 1.4449 1.4478 4.4370 4.4431 5.4119 5.4155 6.0037 6.0112 6.5183 6.5199 6.8007 6.8011 7.9536 7.9558 8.9562 8.9568 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 0.0000 0.0000 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 = 0.0000-0.5003-0.0165 ( 8316 PWs) bands (ev): -16.7541 -16.7541 -15.9338 -15.9338 -15.8686 -15.8686 -13.2903 -13.2903 -13.2109 -13.2109 -13.0022 -13.0022 -12.6318 -12.6318 -11.3462 -11.3462 -11.2461 -11.2461 -6.3534 -6.3534 -6.3079 -6.3079 -5.5663 -5.5663 -5.3484 -5.3484 -4.0238 -4.0238 -3.6911 -3.6911 -3.2349 -3.2349 -3.0939 -3.0939 -2.4455 -2.4455 -2.3979 -2.3979 -2.0585 -2.0585 -1.8241 -1.8241 -0.7742 -0.7742 -0.5981 -0.5981 -0.5677 -0.5677 -0.2377 -0.2377 -0.1553 -0.1553 -0.0592 -0.0592 0.0354 0.0354 0.4004 0.4004 0.5426 0.5426 0.9703 0.9703 1.2708 1.2708 1.4889 1.4889 4.4357 4.4357 5.4230 5.4230 6.0111 6.0111 6.4847 6.4847 6.8536 6.8536 8.2955 8.2955 8.9242 8.9242 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 0.0000 0.0000 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 = 0.0000-0.5003 0.2338 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9316 -15.9315 -15.8859 -15.8857 -13.2991 -13.2989 -13.2127 -13.2126 -12.9999 -12.9998 -12.6303 -12.6302 -11.3392 -11.3389 -11.2433 -11.2430 -6.3635 -6.3618 -6.3034 -6.3016 -5.5674 -5.5644 -5.3350 -5.3328 -3.9834 -3.9792 -3.7426 -3.7399 -3.3819 -3.3810 -3.1019 -3.0988 -2.4367 -2.4151 -2.2874 -2.2746 -2.0759 -2.0596 -1.7611 -1.7598 -0.7477 -0.7346 -0.6034 -0.5917 -0.4436 -0.4347 -0.3231 -0.3066 -0.2214 -0.2111 -0.0676 -0.0590 0.1966 0.2003 0.3166 0.3194 0.4987 0.5025 0.9616 0.9652 1.2781 1.2818 1.3810 1.3856 4.4241 4.4301 5.4249 5.4286 6.0009 6.0081 6.4964 6.4977 6.8036 6.8045 8.5359 8.5396 8.9207 8.9220 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 0.0000 0.0000 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 = 0.0000-0.5003-0.5170 ( 8264 PWs) bands (ev): -16.7290 -16.7290 -15.9312 -15.9312 -15.9015 -15.9015 -13.3095 -13.3095 -13.2142 -13.2142 -12.9950 -12.9950 -12.6290 -12.6290 -11.3428 -11.3428 -11.2298 -11.2298 -6.3794 -6.3794 -6.2909 -6.2909 -5.5485 -5.5485 -5.3342 -5.3342 -4.0013 -4.0013 -3.7099 -3.7099 -3.4773 -3.4773 -3.1266 -3.1266 -2.4528 -2.4528 -2.2789 -2.2789 -2.0305 -2.0305 -1.5937 -1.5937 -0.7435 -0.7435 -0.6260 -0.6260 -0.3508 -0.3508 -0.3157 -0.3157 -0.1471 -0.1471 -0.0156 -0.0156 0.0687 0.0687 0.3511 0.3511 0.4572 0.4572 0.9521 0.9521 1.2289 1.2289 1.3259 1.3259 4.4091 4.4091 5.4570 5.4570 5.9865 5.9865 6.4889 6.4889 6.7910 6.7910 8.9038 8.9038 8.9954 8.9955 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 0.0000 0.0000 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 0.0080 0.0082 ( 8307 PWs) bands (ev): -16.7726 -16.7726 -15.9045 -15.9044 -15.8699 -15.8698 -13.2618 -13.2618 -13.2103 -13.2103 -13.0344 -13.0344 -12.6752 -12.6752 -11.2936 -11.2935 -11.2445 -11.2445 -6.3268 -6.3246 -6.3004 -6.2982 -5.7113 -5.7111 -5.3429 -5.3427 -3.8490 -3.8481 -3.6910 -3.6906 -3.2737 -3.2720 -3.1306 -3.1304 -2.4061 -2.3940 -2.3544 -2.3467 -2.1223 -2.1156 -1.9767 -1.9749 -0.7347 -0.7222 -0.6098 -0.5953 -0.5214 -0.5130 -0.3328 -0.2974 -0.2556 -0.2314 -0.1205 -0.1162 0.2367 0.2415 0.4239 0.4263 0.5150 0.5159 0.8933 0.8942 1.4391 1.4398 1.5432 1.5439 4.1424 4.1426 5.7089 5.7098 5.9664 5.9670 6.6050 6.6058 6.8398 6.8402 7.7112 7.7128 8.7627 8.7630 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 0.0000 0.0000 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 0.0080 0.2585 ( 8296 PWs) bands (ev): -16.7601 -16.7601 -15.9098 -15.9096 -15.8800 -15.8798 -13.2760 -13.2758 -13.2071 -13.2070 -13.0303 -13.0302 -12.6749 -12.6749 -11.2913 -11.2912 -11.2366 -11.2365 -6.3409 -6.3386 -6.2899 -6.2875 -5.7051 -5.7050 -5.3358 -5.3356 -3.8299 -3.8289 -3.7010 -3.7006 -3.3223 -3.3170 -3.2278 -3.2238 -2.3752 -2.3627 -2.2520 -2.2390 -2.1840 -2.1742 -1.9337 -1.9312 -0.6794 -0.6615 -0.6227 -0.6058 -0.4882 -0.4488 -0.3595 -0.3282 -0.1714 -0.1664 -0.0759 -0.0635 0.2429 0.2483 0.3828 0.3892 0.4717 0.4741 0.8887 0.8905 1.4055 1.4068 1.4594 1.4606 4.1327 4.1330 5.7227 5.7239 5.9547 5.9556 6.5802 6.5810 6.8286 6.8301 8.1006 8.1026 8.8854 8.8861 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 0.0000 0.0000 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 0.0080-0.4923 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9316 -15.9315 -15.8859 -15.8857 -13.2991 -13.2989 -13.2127 -13.2126 -12.9999 -12.9998 -12.6303 -12.6302 -11.3392 -11.3389 -11.2433 -11.2430 -6.3635 -6.3618 -6.3034 -6.3016 -5.5674 -5.5644 -5.3350 -5.3328 -3.9834 -3.9792 -3.7426 -3.7399 -3.3819 -3.3810 -3.1019 -3.0988 -2.4367 -2.4151 -2.2874 -2.2746 -2.0759 -2.0596 -1.7611 -1.7598 -0.7477 -0.7346 -0.6034 -0.5917 -0.4436 -0.4347 -0.3231 -0.3066 -0.2214 -0.2111 -0.0676 -0.0590 0.1966 0.2003 0.3166 0.3194 0.4987 0.5025 0.9616 0.9652 1.2781 1.2818 1.3810 1.3856 4.4241 4.4301 5.4249 5.4286 6.0009 6.0081 6.4964 6.4977 6.8036 6.8045 8.5359 8.5396 8.9208 8.9220 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 0.0000 0.0000 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 0.0080-0.2420 ( 8304 PWs) bands (ev): -16.7550 -16.7550 -15.9180 -15.9179 -15.8835 -15.8833 -13.2906 -13.2904 -13.2117 -13.2116 -13.0024 -13.0024 -12.6306 -12.6305 -11.3433 -11.3430 -11.2499 -11.2495 -6.3521 -6.3478 -6.3148 -6.3103 -5.5744 -5.5714 -5.3416 -5.3393 -3.9798 -3.9753 -3.7484 -3.7458 -3.3019 -3.3002 -3.0914 -3.0871 -2.4198 -2.3963 -2.2823 -2.2710 -2.0567 -2.0393 -1.8957 -1.8943 -0.7853 -0.7711 -0.5816 -0.5720 -0.4481 -0.4266 -0.4073 -0.3877 -0.2433 -0.2372 -0.1383 -0.1336 0.1899 0.1965 0.3560 0.3581 0.5591 0.5633 0.9683 0.9729 1.3342 1.3363 1.4449 1.4478 4.4370 4.4431 5.4119 5.4155 6.0037 6.0112 6.5183 6.5199 6.8007 6.8011 7.9536 7.9558 8.9562 8.9568 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 0.0000 0.0000 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 0.2581 0.0165 ( 8296 PWs) bands (ev): -16.7601 -16.7601 -15.9098 -15.9096 -15.8800 -15.8798 -13.2760 -13.2758 -13.2071 -13.2070 -13.0303 -13.0302 -12.6749 -12.6749 -11.2913 -11.2912 -11.2366 -11.2365 -6.3409 -6.3386 -6.2899 -6.2875 -5.7051 -5.7050 -5.3358 -5.3356 -3.8299 -3.8289 -3.7010 -3.7006 -3.3223 -3.3170 -3.2278 -3.2238 -2.3752 -2.3627 -2.2520 -2.2390 -2.1840 -2.1742 -1.9337 -1.9312 -0.6794 -0.6615 -0.6227 -0.6058 -0.4882 -0.4488 -0.3595 -0.3282 -0.1714 -0.1664 -0.0759 -0.0635 0.2429 0.2483 0.3828 0.3892 0.4717 0.4741 0.8887 0.8905 1.4055 1.4068 1.4594 1.4606 4.1327 4.1330 5.7227 5.7239 5.9547 5.9556 6.5802 6.5810 6.8286 6.8301 8.1006 8.1026 8.8854 8.8861 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 0.0000 0.0000 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 0.2581 0.2667 ( 8252 PWs) bands (ev): -16.7527 -16.7527 -15.9154 -15.9152 -15.8777 -15.8775 -13.2661 -13.2659 -13.1953 -13.1951 -13.0680 -13.0680 -12.7168 -12.7168 -11.2288 -11.2283 -11.2260 -11.2255 -6.3137 -6.3088 -6.2817 -6.2766 -5.8237 -5.8237 -5.3175 -5.3173 -3.6834 -3.6786 -3.6728 -3.6684 -3.4893 -3.4893 -3.3190 -3.3190 -2.3148 -2.2979 -2.2732 -2.2650 -2.1517 -2.1492 -1.9661 -1.9636 -0.6439 -0.6241 -0.5353 -0.4909 -0.4353 -0.4178 -0.3307 -0.3189 -0.1240 -0.1122 -0.0629 -0.0531 0.3294 0.3308 0.4376 0.4390 0.4392 0.4474 0.7687 0.7699 1.3858 1.3869 1.4310 1.4320 3.8968 3.8968 5.9074 5.9167 5.9306 5.9409 6.5404 6.5407 6.8948 6.8951 8.2634 8.2652 8.8873 8.8882 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 0.0000 0.0000 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 0.2581-0.4840 ( 8279 PWs) bands (ev): -16.7347 -16.7347 -15.9305 -15.9304 -15.8897 -15.8896 -13.2820 -13.2818 -13.2209 -13.2208 -13.0248 -13.0248 -12.6752 -12.6752 -11.2774 -11.2774 -11.2290 -11.2290 -6.3333 -6.3301 -6.2997 -6.2963 -5.6930 -5.6929 -5.3209 -5.3207 -3.8457 -3.8445 -3.6866 -3.6853 -3.5352 -3.5321 -3.2822 -3.2811 -2.3389 -2.3328 -2.1982 -2.1940 -2.0811 -2.0784 -1.7622 -1.7593 -0.7018 -0.6874 -0.5407 -0.5155 -0.4594 -0.4298 -0.2938 -0.2742 -0.1427 -0.1349 -0.0201 -0.0137 0.1883 0.1992 0.3823 0.3870 0.4355 0.4407 0.8855 0.8867 1.2669 1.2693 1.3469 1.3495 4.1190 4.1196 5.7102 5.7108 5.9608 5.9617 6.4940 6.4952 6.8301 6.8309 8.5365 8.5393 8.9671 8.9681 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 0.0000 0.0000 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 0.2581-0.2338 ( 8301 PWs) bands (ev): -16.7425 -16.7425 -15.9197 -15.9195 -15.8968 -15.8967 -13.2962 -13.2961 -13.2178 -13.2178 -12.9983 -12.9982 -12.6294 -12.6294 -11.3442 -11.3442 -11.2385 -11.2385 -6.3655 -6.3644 -6.3010 -6.2999 -5.5580 -5.5577 -5.3411 -5.3409 -3.9947 -3.9930 -3.7038 -3.7031 -3.4651 -3.4611 -3.1148 -3.1120 -2.4304 -2.4267 -2.0861 -2.0738 -2.0098 -1.9969 -1.9237 -1.9159 -0.7290 -0.7184 -0.5671 -0.5587 -0.4938 -0.4704 -0.3977 -0.3719 -0.1737 -0.1693 -0.0995 -0.0888 0.1217 0.1346 0.3736 0.3792 0.5370 0.5403 0.9628 0.9681 1.2674 1.2696 1.3774 1.3801 4.4258 4.4265 5.4319 5.4324 5.9936 5.9945 6.5364 6.5378 6.7593 6.7595 8.2498 8.2528 9.0105 9.0110 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 0.0000 0.0000 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 = 0.2500-0.4923-0.0082 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9317 -15.9317 -15.8857 -15.8857 -13.2997 -13.2996 -13.2124 -13.2123 -12.9990 -12.9989 -12.6309 -12.6309 -11.3387 -11.3384 -11.2437 -11.2434 -6.3589 -6.3541 -6.3120 -6.3071 -5.5667 -5.5636 -5.3346 -5.3322 -3.9812 -3.9771 -3.7469 -3.7444 -3.3838 -3.3818 -3.0991 -3.0961 -2.4288 -2.4051 -2.2919 -2.2876 -2.0778 -2.0597 -1.7566 -1.7556 -0.7477 -0.7330 -0.5739 -0.5612 -0.5257 -0.4993 -0.3047 -0.2983 -0.1877 -0.1826 -0.0727 -0.0636 0.1706 0.1751 0.3454 0.3487 0.5043 0.5067 0.9612 0.9648 1.2595 1.2618 1.3941 1.3949 4.4240 4.4301 5.4222 5.4254 6.0032 6.0108 6.4885 6.4892 6.8133 6.8148 8.5302 8.5316 8.9528 8.9541 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 0.0000 0.0000 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 = 0.2500-0.4923 0.2420 ( 8279 PWs) bands (ev): -16.7347 -16.7347 -15.9305 -15.9304 -15.8897 -15.8896 -13.2820 -13.2818 -13.2209 -13.2208 -13.0248 -13.0248 -12.6752 -12.6752 -11.2774 -11.2774 -11.2290 -11.2290 -6.3333 -6.3301 -6.2997 -6.2963 -5.6930 -5.6929 -5.3209 -5.3207 -3.8457 -3.8445 -3.6866 -3.6853 -3.5352 -3.5321 -3.2822 -3.2811 -2.3389 -2.3328 -2.1982 -2.1940 -2.0811 -2.0784 -1.7622 -1.7593 -0.7018 -0.6874 -0.5407 -0.5155 -0.4594 -0.4298 -0.2938 -0.2742 -0.1427 -0.1349 -0.0201 -0.0137 0.1883 0.1992 0.3823 0.3870 0.4355 0.4407 0.8855 0.8867 1.2669 1.2693 1.3469 1.3495 4.1190 4.1196 5.7102 5.7108 5.9608 5.9617 6.4940 6.4952 6.8301 6.8309 8.5365 8.5393 8.9671 8.9681 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 0.0000 0.0000 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 = 0.2500-0.4923-0.5088 ( 8282 PWs) bands (ev): -16.7222 -16.7222 -15.9272 -15.9271 -15.9078 -15.9077 -13.2850 -13.2849 -13.2299 -13.2298 -13.0207 -13.0207 -12.6741 -12.6741 -11.2757 -11.2756 -11.2207 -11.2207 -6.3402 -6.3392 -6.2929 -6.2918 -5.6837 -5.6835 -5.3130 -5.3129 -3.8406 -3.8384 -3.7018 -3.6966 -3.6492 -3.6426 -3.3140 -3.3129 -2.3601 -2.3548 -2.1819 -2.1783 -1.9510 -1.9470 -1.6193 -1.6173 -0.6608 -0.6475 -0.5599 -0.5389 -0.3805 -0.3665 -0.3362 -0.3080 -0.1744 -0.1600 -0.0140 -0.0088 0.1991 0.2155 0.3498 0.3639 0.4032 0.4128 0.8796 0.8818 1.2154 1.2171 1.2766 1.2775 4.1122 4.1128 5.7183 5.7191 5.9474 5.9475 6.5514 6.5518 6.7567 6.7572 8.6587 8.6610 9.1346 9.1385 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 0.0000 0.0000 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 = 0.2500-0.4923-0.2585 ( 8284 PWs) bands (ev): -16.7295 -16.7295 -15.9268 -15.9267 -15.9052 -15.9051 -13.3008 -13.3006 -13.2229 -13.2228 -12.9962 -12.9961 -12.6294 -12.6294 -11.3345 -11.3342 -11.2376 -11.2373 -6.3634 -6.3605 -6.3072 -6.3042 -5.5583 -5.5552 -5.3271 -5.3248 -3.9677 -3.9625 -3.7523 -3.7495 -3.5623 -3.5594 -3.1239 -3.1210 -2.4298 -2.4085 -2.0960 -2.0772 -2.0001 -1.9919 -1.7536 -1.7510 -0.6477 -0.6341 -0.5914 -0.5805 -0.5082 -0.4974 -0.3181 -0.3103 -0.2585 -0.2493 -0.0554 -0.0485 0.2314 0.2408 0.3009 0.3071 0.4855 0.4897 0.9579 0.9628 1.2168 1.2192 1.3007 1.3050 4.4178 4.4240 5.4218 5.4252 5.9949 6.0023 6.5685 6.5696 6.7113 6.7125 8.7903 8.7935 8.8852 8.8884 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 0.0000 0.0000 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 = 0.2500-0.2422 0.0000 ( 8304 PWs) bands (ev): -16.7550 -16.7550 -15.9180 -15.9179 -15.8835 -15.8833 -13.2906 -13.2904 -13.2117 -13.2116 -13.0024 -13.0024 -12.6306 -12.6305 -11.3433 -11.3430 -11.2499 -11.2495 -6.3521 -6.3478 -6.3148 -6.3103 -5.5744 -5.5714 -5.3416 -5.3393 -3.9798 -3.9753 -3.7484 -3.7458 -3.3019 -3.3002 -3.0914 -3.0871 -2.4198 -2.3963 -2.2823 -2.2710 -2.0567 -2.0393 -1.8957 -1.8943 -0.7853 -0.7711 -0.5816 -0.5720 -0.4481 -0.4266 -0.4073 -0.3877 -0.2433 -0.2372 -0.1383 -0.1336 0.1899 0.1965 0.3560 0.3581 0.5591 0.5633 0.9683 0.9729 1.3342 1.3363 1.4449 1.4478 4.4370 4.4431 5.4119 5.4155 6.0037 6.0112 6.5183 6.5199 6.8007 6.8011 7.9536 7.9558 8.9562 8.9568 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 0.0000 0.0000 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 = 0.2500-0.2422 0.2503 ( 8301 PWs) bands (ev): -16.7425 -16.7425 -15.9197 -15.9195 -15.8968 -15.8967 -13.2962 -13.2961 -13.2178 -13.2178 -12.9983 -12.9982 -12.6294 -12.6294 -11.3442 -11.3442 -11.2385 -11.2385 -6.3655 -6.3644 -6.3010 -6.2999 -5.5580 -5.5577 -5.3411 -5.3409 -3.9947 -3.9930 -3.7038 -3.7031 -3.4651 -3.4611 -3.1148 -3.1120 -2.4304 -2.4267 -2.0861 -2.0738 -2.0098 -1.9969 -1.9237 -1.9159 -0.7290 -0.7184 -0.5671 -0.5587 -0.4938 -0.4704 -0.3977 -0.3719 -0.1737 -0.1693 -0.0995 -0.0888 0.1217 0.1346 0.3736 0.3792 0.5370 0.5403 0.9628 0.9681 1.2674 1.2696 1.3774 1.3801 4.4258 4.4265 5.4319 5.4324 5.9936 5.9945 6.5364 6.5378 6.7593 6.7595 8.2498 8.2529 9.0105 9.0110 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 0.0000 0.0000 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 = 0.2500-0.2422-0.5005 ( 8284 PWs) bands (ev): -16.7295 -16.7295 -15.9268 -15.9267 -15.9052 -15.9051 -13.3008 -13.3006 -13.2229 -13.2228 -12.9962 -12.9961 -12.6294 -12.6294 -11.3345 -11.3342 -11.2376 -11.2373 -6.3634 -6.3605 -6.3072 -6.3042 -5.5583 -5.5552 -5.3271 -5.3248 -3.9677 -3.9625 -3.7523 -3.7495 -3.5623 -3.5594 -3.1239 -3.1210 -2.4298 -2.4085 -2.0960 -2.0772 -2.0001 -1.9919 -1.7536 -1.7510 -0.6477 -0.6341 -0.5914 -0.5805 -0.5082 -0.4974 -0.3181 -0.3103 -0.2585 -0.2493 -0.0554 -0.0485 0.2314 0.2408 0.3009 0.3071 0.4855 0.4897 0.9579 0.9628 1.2168 1.2192 1.3007 1.3050 4.4178 4.4240 5.4218 5.4252 5.9949 6.0023 6.5685 6.5696 6.7113 6.7125 8.7903 8.7935 8.8852 8.8884 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 0.0000 0.0000 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 = 0.2500-0.2422-0.2503 ( 8301 PWs) bands (ev): -16.7425 -16.7425 -15.9197 -15.9195 -15.8968 -15.8967 -13.2962 -13.2961 -13.2178 -13.2178 -12.9983 -12.9982 -12.6294 -12.6294 -11.3442 -11.3442 -11.2385 -11.2385 -6.3655 -6.3644 -6.3010 -6.2999 -5.5580 -5.5577 -5.3411 -5.3409 -3.9947 -3.9930 -3.7038 -3.7031 -3.4651 -3.4611 -3.1148 -3.1120 -2.4304 -2.4267 -2.0861 -2.0738 -2.0098 -1.9969 -1.9237 -1.9159 -0.7290 -0.7184 -0.5671 -0.5587 -0.4938 -0.4704 -0.3977 -0.3719 -0.1737 -0.1693 -0.0995 -0.0888 0.1217 0.1346 0.3736 0.3792 0.5370 0.5403 0.9628 0.9681 1.2674 1.2696 1.3774 1.3801 4.4258 4.4265 5.4319 5.4324 5.9936 5.9945 6.5364 6.5378 6.7593 6.7595 8.2498 8.2529 9.0105 9.0110 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 0.0000 0.0000 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 =-0.5000-0.0159-0.0165 ( 8316 PWs) bands (ev): -16.7541 -16.7541 -15.9338 -15.9338 -15.8686 -15.8686 -13.2903 -13.2903 -13.2109 -13.2109 -13.0022 -13.0022 -12.6318 -12.6318 -11.3462 -11.3462 -11.2461 -11.2461 -6.3534 -6.3534 -6.3079 -6.3079 -5.5663 -5.5663 -5.3484 -5.3484 -4.0238 -4.0238 -3.6911 -3.6911 -3.2349 -3.2349 -3.0939 -3.0939 -2.4455 -2.4455 -2.3979 -2.3979 -2.0585 -2.0585 -1.8241 -1.8241 -0.7742 -0.7742 -0.5981 -0.5981 -0.5677 -0.5677 -0.2377 -0.2377 -0.1553 -0.1553 -0.0592 -0.0592 0.0354 0.0354 0.4004 0.4004 0.5426 0.5426 0.9703 0.9703 1.2708 1.2708 1.4889 1.4889 4.4357 4.4357 5.4230 5.4230 6.0111 6.0111 6.4847 6.4847 6.8536 6.8536 8.2955 8.2955 8.9242 8.9242 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 0.0000 0.0000 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 =-0.5000-0.0159 0.2338 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9317 -15.9317 -15.8857 -15.8857 -13.2997 -13.2996 -13.2124 -13.2123 -12.9990 -12.9989 -12.6309 -12.6309 -11.3387 -11.3384 -11.2437 -11.2434 -6.3589 -6.3541 -6.3120 -6.3071 -5.5667 -5.5636 -5.3346 -5.3322 -3.9812 -3.9771 -3.7469 -3.7444 -3.3838 -3.3818 -3.0991 -3.0961 -2.4288 -2.4051 -2.2919 -2.2876 -2.0778 -2.0597 -1.7566 -1.7556 -0.7477 -0.7330 -0.5739 -0.5612 -0.5257 -0.4993 -0.3047 -0.2983 -0.1877 -0.1826 -0.0727 -0.0636 0.1706 0.1751 0.3454 0.3487 0.5043 0.5067 0.9612 0.9648 1.2595 1.2618 1.3941 1.3949 4.4240 4.4301 5.4222 5.4254 6.0032 6.0108 6.4885 6.4892 6.8133 6.8148 8.5302 8.5316 8.9528 8.9541 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 0.0000 0.0000 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 =-0.5000-0.0159-0.5170 ( 8264 PWs) bands (ev): -16.7290 -16.7290 -15.9312 -15.9312 -15.9015 -15.9015 -13.3095 -13.3095 -13.2142 -13.2142 -12.9950 -12.9950 -12.6290 -12.6290 -11.3428 -11.3428 -11.2298 -11.2298 -6.3794 -6.3794 -6.2909 -6.2909 -5.5485 -5.5485 -5.3342 -5.3342 -4.0013 -4.0013 -3.7099 -3.7099 -3.4773 -3.4773 -3.1266 -3.1266 -2.4528 -2.4528 -2.2789 -2.2789 -2.0305 -2.0305 -1.5937 -1.5937 -0.7435 -0.7435 -0.6260 -0.6260 -0.3508 -0.3508 -0.3157 -0.3157 -0.1471 -0.1471 -0.0156 -0.0156 0.0687 0.0687 0.3511 0.3511 0.4572 0.4572 0.9521 0.9521 1.2289 1.2289 1.3259 1.3259 4.4091 4.4091 5.4570 5.4570 5.9865 5.9865 6.4889 6.4889 6.7910 6.7910 8.9038 8.9038 8.9954 8.9954 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 0.0000 0.0000 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 0.2342-0.0082 ( 8293 PWs) bands (ev): -16.7418 -16.7418 -15.9316 -15.9315 -15.8859 -15.8857 -13.2991 -13.2989 -13.2127 -13.2126 -12.9999 -12.9998 -12.6303 -12.6302 -11.3392 -11.3389 -11.2433 -11.2430 -6.3635 -6.3618 -6.3034 -6.3016 -5.5674 -5.5644 -5.3350 -5.3328 -3.9834 -3.9792 -3.7426 -3.7399 -3.3819 -3.3810 -3.1019 -3.0988 -2.4367 -2.4151 -2.2874 -2.2746 -2.0759 -2.0596 -1.7611 -1.7598 -0.7477 -0.7346 -0.6034 -0.5917 -0.4436 -0.4347 -0.3231 -0.3066 -0.2214 -0.2111 -0.0676 -0.0590 0.1966 0.2003 0.3166 0.3194 0.4987 0.5025 0.9616 0.9652 1.2781 1.2818 1.3810 1.3856 4.4241 4.4301 5.4249 5.4286 6.0009 6.0081 6.4964 6.4977 6.8036 6.8045 8.5359 8.5396 8.9207 8.9219 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 0.0000 0.0000 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 0.2342 0.2420 ( 8279 PWs) bands (ev): -16.7347 -16.7347 -15.9305 -15.9304 -15.8897 -15.8896 -13.2820 -13.2818 -13.2209 -13.2208 -13.0248 -13.0248 -12.6752 -12.6752 -11.2774 -11.2774 -11.2290 -11.2290 -6.3333 -6.3301 -6.2997 -6.2963 -5.6930 -5.6929 -5.3209 -5.3207 -3.8457 -3.8445 -3.6866 -3.6853 -3.5352 -3.5321 -3.2822 -3.2811 -2.3389 -2.3328 -2.1982 -2.1940 -2.0811 -2.0784 -1.7622 -1.7593 -0.7018 -0.6874 -0.5407 -0.5155 -0.4594 -0.4298 -0.2938 -0.2742 -0.1427 -0.1349 -0.0201 -0.0137 0.1883 0.1992 0.3823 0.3870 0.4355 0.4407 0.8855 0.8867 1.2669 1.2693 1.3469 1.3495 4.1190 4.1196 5.7102 5.7108 5.9608 5.9617 6.4940 6.4952 6.8301 6.8309 8.5365 8.5393 8.9671 8.9681 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 0.0000 0.0000 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 0.2342-0.5088 ( 8282 PWs) bands (ev): -16.7222 -16.7222 -15.9272 -15.9271 -15.9078 -15.9077 -13.2850 -13.2849 -13.2299 -13.2298 -13.0207 -13.0207 -12.6741 -12.6741 -11.2757 -11.2756 -11.2207 -11.2207 -6.3402 -6.3392 -6.2929 -6.2918 -5.6837 -5.6835 -5.3130 -5.3129 -3.8406 -3.8384 -3.7018 -3.6966 -3.6492 -3.6426 -3.3140 -3.3129 -2.3601 -2.3548 -2.1819 -2.1783 -1.9510 -1.9470 -1.6193 -1.6173 -0.6608 -0.6475 -0.5599 -0.5389 -0.3805 -0.3665 -0.3362 -0.3080 -0.1744 -0.1600 -0.0140 -0.0088 0.1991 0.2155 0.3498 0.3639 0.4032 0.4128 0.8796 0.8818 1.2154 1.2171 1.2766 1.2775 4.1122 4.1128 5.7183 5.7191 5.9474 5.9475 6.5514 6.5518 6.7567 6.7572 8.6587 8.6610 9.1346 9.1385 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 0.0000 0.0000 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 0.2342-0.2585 ( 8284 PWs) bands (ev): -16.7295 -16.7295 -15.9268 -15.9267 -15.9052 -15.9051 -13.3008 -13.3006 -13.2229 -13.2228 -12.9962 -12.9961 -12.6294 -12.6294 -11.3345 -11.3342 -11.2376 -11.2373 -6.3634 -6.3605 -6.3072 -6.3042 -5.5583 -5.5552 -5.3271 -5.3248 -3.9677 -3.9625 -3.7523 -3.7495 -3.5623 -3.5594 -3.1239 -3.1210 -2.4298 -2.4085 -2.0960 -2.0772 -2.0001 -1.9919 -1.7536 -1.7510 -0.6477 -0.6341 -0.5914 -0.5805 -0.5082 -0.4974 -0.3181 -0.3103 -0.2585 -0.2493 -0.0554 -0.0485 0.2314 0.2408 0.3009 0.3071 0.4855 0.4897 0.9579 0.9628 1.2168 1.2192 1.3007 1.3050 4.4178 4.4240 5.4218 5.4252 5.9949 6.0023 6.5685 6.5696 6.7113 6.7125 8.7903 8.7935 8.8852 8.8884 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 0.0000 0.0000 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 =-0.5000-0.5162-0.0330 ( 8264 PWs) bands (ev): -16.7290 -16.7290 -15.9312 -15.9312 -15.9015 -15.9015 -13.3095 -13.3095 -13.2142 -13.2142 -12.9950 -12.9950 -12.6290 -12.6290 -11.3428 -11.3428 -11.2298 -11.2298 -6.3794 -6.3794 -6.2909 -6.2909 -5.5485 -5.5485 -5.3342 -5.3342 -4.0013 -4.0013 -3.7099 -3.7099 -3.4773 -3.4773 -3.1266 -3.1266 -2.4528 -2.4528 -2.2789 -2.2789 -2.0305 -2.0305 -1.5937 -1.5937 -0.7435 -0.7435 -0.6260 -0.6260 -0.3508 -0.3508 -0.3157 -0.3157 -0.1471 -0.1471 -0.0156 -0.0156 0.0687 0.0687 0.3511 0.3511 0.4572 0.4572 0.9521 0.9521 1.2289 1.2289 1.3259 1.3259 4.4091 4.4091 5.4570 5.4570 5.9865 5.9865 6.4889 6.4889 6.7910 6.7910 8.9038 8.9038 8.9954 8.9954 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 0.0000 0.0000 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 =-0.5000-0.5162 0.2173 ( 8282 PWs) bands (ev): -16.7222 -16.7222 -15.9272 -15.9271 -15.9078 -15.9077 -13.2850 -13.2849 -13.2299 -13.2298 -13.0207 -13.0207 -12.6741 -12.6741 -11.2757 -11.2756 -11.2207 -11.2207 -6.3402 -6.3392 -6.2929 -6.2918 -5.6837 -5.6835 -5.3130 -5.3129 -3.8406 -3.8384 -3.7018 -3.6966 -3.6492 -3.6426 -3.3140 -3.3129 -2.3601 -2.3548 -2.1819 -2.1783 -1.9510 -1.9470 -1.6193 -1.6173 -0.6608 -0.6475 -0.5599 -0.5389 -0.3805 -0.3665 -0.3362 -0.3080 -0.1744 -0.1600 -0.0140 -0.0088 0.1991 0.2155 0.3498 0.3639 0.4032 0.4128 0.8796 0.8818 1.2154 1.2171 1.2766 1.2775 4.1122 4.1128 5.7183 5.7191 5.9474 5.9475 6.5514 6.5518 6.7567 6.7572 8.6587 8.6610 9.1346 9.1385 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 0.0000 0.0000 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 =-0.5000-0.5162-0.5335 ( 8246 PWs) bands (ev): -16.7153 -16.7153 -15.9187 -15.9187 -15.9186 -15.9186 -13.2498 -13.2498 -13.2495 -13.2495 -13.0528 -13.0528 -12.7157 -12.7157 -11.2119 -11.2119 -11.2114 -11.2114 -6.2982 -6.2982 -6.2932 -6.2932 -5.8009 -5.8009 -5.2935 -5.2935 -3.7977 -3.7977 -3.6737 -3.6737 -3.6625 -3.6625 -3.4766 -3.4766 -2.3221 -2.3221 -2.2849 -2.2849 -1.6494 -1.6494 -1.6490 -1.6490 -0.5393 -0.5393 -0.5111 -0.5111 -0.3414 -0.3414 -0.3186 -0.3186 -0.2120 -0.2120 -0.0412 -0.0412 0.2324 0.2324 0.4122 0.4122 0.4207 0.4207 0.7652 0.7652 1.2252 1.2252 1.2266 1.2266 3.8808 3.8808 5.9077 5.9077 5.9173 5.9173 6.6690 6.6690 6.6691 6.6691 8.5069 8.5069 9.2493 9.2493 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 0.0000 0.0000 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 2.7531 ev ! total energy = -288.40903063 Ry Harris-Foulkes estimate = -288.40902911 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.08038081 Ry hartree contribution = 82.10686793 Ry xc contribution = -91.04476326 Ry ewald contribution = -167.39075448 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BNCl2.save init_run : 15.18s CPU 29.91s WALL ( 1 calls) electrons : 349.01s CPU 356.63s WALL ( 1 calls) Called by init_run: wfcinit : 9.28s CPU 10.14s WALL ( 1 calls) potinit : 0.67s CPU 2.85s WALL ( 1 calls) Called by electrons: c_bands : 297.14s CPU 301.65s WALL ( 11 calls) sum_band : 42.20s CPU 42.92s WALL ( 11 calls) v_of_rho : 0.32s CPU 1.95s WALL ( 12 calls) v_h : 0.02s CPU 0.05s WALL ( 12 calls) v_xc : 0.29s CPU 1.29s WALL ( 12 calls) newd : 8.94s CPU 9.35s WALL ( 12 calls) mix_rho : 0.64s CPU 1.55s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.78s WALL ( 828 calls) cegterg : 283.07s CPU 287.34s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.52s CPU 4.59s WALL ( 396 calls) addusdens : 3.13s CPU 3.19s WALL ( 11 calls) Called by *egterg: h_psi : 171.73s CPU 174.05s WALL ( 1469 calls) s_psi : 23.12s CPU 23.19s WALL ( 1469 calls) g_psi : 0.26s CPU 0.27s WALL ( 1037 calls) cdiaghg : 53.30s CPU 53.30s WALL ( 1433 calls) cegterg:over : 18.06s CPU 17.88s WALL ( 1037 calls) cegterg:upda : 5.19s CPU 5.44s WALL ( 1037 calls) cegterg:last : 3.01s CPU 3.12s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 127.64s CPU 129.15s WALL ( 1469 calls) h_psi:vnl : 43.77s CPU 44.49s WALL ( 1469 calls) add_vuspsi : 18.37s CPU 18.80s WALL ( 1469 calls) General routines calbec : 34.17s CPU 34.40s WALL ( 1865 calls) fft : 1.06s CPU 2.40s WALL ( 356 calls) ffts : 0.07s CPU 0.08s WALL ( 92 calls) fftw : 140.16s CPU 142.19s WALL ( 385564 calls) interpolate : 0.28s CPU 0.29s WALL ( 92 calls) Parallel routines fft_scatter : 78.63s CPU 79.15s WALL ( 386012 calls) PWSCF : 6m16.73s CPU 7m22.21s WALL This run was terminated on: 15:41:50 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=