Program PWSCF v.5.1.1 starts on 7Dec2015 at 2:12:51 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 135 39 11 10185 1559 240 Max 136 40 12 10190 1584 244 Sum 6501 1881 539 489009 75559 11599 bravais-lattice index = 14 lattice parameter (alat) = 11.3469 a.u. unit-cell volume = 1792.4852 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 11.346904 celldm(2)= 1.000000 celldm(3)= 1.258052 celldm(4)= 0.124343 celldm(5)= 0.124343 celldm(6)= -0.119315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.119315 0.992856 0.000000 ) a(3) = ( 0.156430 0.176354 1.235768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.120174 -0.143735 ) b(2) = ( 0.000000 1.007195 -0.143735 ) b(3) = ( 0.000000 0.000000 0.809213 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 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= 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 0.2697378), wk = 0.0416667 k( 3) = ( 0.0000000 0.2517987 -0.0359337), wk = 0.0416667 k( 4) = ( 0.0000000 0.2517987 0.2338041), wk = 0.0416667 k( 5) = ( 0.0000000 0.2517987 -0.3056716), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5035975 0.0718675), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5035975 0.3416053), wk = 0.0416667 k( 8) = ( 0.2500000 0.0300434 -0.0359337), wk = 0.0416667 k( 9) = ( 0.2500000 0.0300434 0.2338041), wk = 0.0416667 k( 10) = ( 0.2500000 0.0300434 -0.3056716), wk = 0.0416667 k( 11) = ( 0.2500000 0.2818421 -0.0718675), wk = 0.0416667 k( 12) = ( 0.2500000 0.2818421 0.1978703), wk = 0.0416667 k( 13) = ( 0.2500000 0.2818421 -0.3416053), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4735541 0.0359337), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4735541 0.3056716), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4735541 -0.2338041), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2217553 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2217553 0.2697378), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2217553 -0.2697378), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0600868 0.0718675), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0600868 0.3416053), wk = 0.0416667 k( 22) = ( -0.5000000 0.1917119 0.0359337), wk = 0.0416667 k( 23) = ( -0.5000000 0.1917119 0.3056716), wk = 0.0416667 k( 24) = ( -0.5000000 0.1917119 -0.2338041), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5636843 0.1437350), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5636843 0.4134728), 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: 489009 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 75559 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 410, 110) NL pseudopotentials 1.28 Mb ( 205, 408) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10188) G-vector shells 0.08 Mb ( 9943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 410, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 91.98358, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 65.8 secs per-process dynamical memory: 89.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 4.7 total cpu time spent up to now is 182.5 secs total energy = -555.21930357 Ry Harris-Foulkes estimate = -555.28699633 Ry estimated scf accuracy < 0.27091757 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 218.2 secs total energy = -555.20445273 Ry Harris-Foulkes estimate = -555.22967928 Ry estimated scf accuracy < 0.08942593 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 2.8 total cpu time spent up to now is 267.6 secs total energy = -555.21746991 Ry Harris-Foulkes estimate = -555.22050131 Ry estimated scf accuracy < 0.01070343 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 6.3 total cpu time spent up to now is 333.9 secs total energy = -555.21915929 Ry Harris-Foulkes estimate = -555.21932558 Ry estimated scf accuracy < 0.00303505 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.8 total cpu time spent up to now is 371.0 secs total energy = -555.21931935 Ry Harris-Foulkes estimate = -555.21932330 Ry estimated scf accuracy < 0.00019445 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 3.2 total cpu time spent up to now is 429.1 secs total energy = -555.21935644 Ry Harris-Foulkes estimate = -555.21939099 Ry estimated scf accuracy < 0.00007423 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 478.9 secs total energy = -555.21937527 Ry Harris-Foulkes estimate = -555.21937550 Ry estimated scf accuracy < 0.00000884 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 529.4 secs total energy = -555.21937894 Ry Harris-Foulkes estimate = -555.21937754 Ry estimated scf accuracy < 0.00000094 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.1 total cpu time spent up to now is 571.5 secs total energy = -555.21937976 Ry Harris-Foulkes estimate = -555.21937907 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 3.1 total cpu time spent up to now is 623.9 secs total energy = -555.21938017 Ry Harris-Foulkes estimate = -555.21937981 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 1.9 total cpu time spent up to now is 661.6 secs total energy = -555.21938034 Ry Harris-Foulkes estimate = -555.21938017 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 714.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9445 PWs) bands (ev): -8.1553 -8.1553 -8.0753 -8.0753 -6.5059 -6.5059 -5.1744 -5.1744 -4.9402 -4.9402 -2.6696 -2.6696 -2.5908 -2.5908 -2.1989 -2.1989 -1.9806 -1.9806 -1.9401 -1.9401 -1.8221 -1.8221 -1.7683 -1.7683 -1.7007 -1.7007 -1.6791 -1.6791 -1.6222 -1.6222 -1.4303 -1.4303 -1.3045 -1.3045 -1.2884 -1.2884 -1.2035 -1.2035 -1.1616 -1.1616 -1.1350 -1.1350 -1.0888 -1.0888 -1.0202 -1.0202 -0.9823 -0.9823 -0.9514 -0.9514 -0.8586 -0.8586 -0.7747 -0.7747 0.2305 0.2305 1.4499 1.4499 1.7635 1.7635 2.3668 2.3668 2.6075 2.6075 2.6482 2.6482 2.6805 2.6805 3.1707 3.1707 3.5150 3.5150 3.7410 3.7410 3.8559 3.8559 3.9320 3.9320 4.3984 4.3984 4.4582 4.4582 4.6424 4.6424 4.8362 4.8362 5.5304 5.5304 5.9028 5.9028 5.9984 5.9984 8.5562 8.5562 9.4852 9.4852 9.6159 9.6159 9.7880 9.7880 9.8301 9.8301 9.9648 9.9648 10.1572 10.1572 10.3381 10.3381 11.1555 11.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2697 ( 9454 PWs) bands (ev): -8.1313 -8.1313 -8.0916 -8.0915 -6.3424 -6.3424 -5.8471 -5.8470 -4.1382 -4.1371 -3.2933 -3.2909 -2.2685 -2.2606 -2.2019 -2.1971 -1.9837 -1.9833 -1.9567 -1.9559 -1.8198 -1.7997 -1.7456 -1.7402 -1.7167 -1.6966 -1.6946 -1.6731 -1.5557 -1.5489 -1.4371 -1.4275 -1.3443 -1.3401 -1.3021 -1.2955 -1.2288 -1.1855 -1.1814 -1.1585 -1.1176 -1.1068 -1.0890 -1.0842 -1.0011 -0.9822 -0.9809 -0.9655 -0.9241 -0.9090 -0.8790 -0.8710 -0.6835 -0.6792 -0.2087 -0.2048 1.6363 1.6384 2.1326 2.1338 2.2419 2.2500 2.4631 2.4640 2.7734 2.7760 2.8979 2.8992 3.1844 3.1918 3.2428 3.2437 3.7139 3.7213 3.8106 3.8161 3.9323 3.9369 4.0528 4.0551 4.6210 4.6214 4.6353 4.6398 5.0156 5.0186 5.3542 5.3584 5.9059 5.9111 6.0758 6.0793 8.7268 8.7303 8.9508 8.9515 9.1745 9.1774 9.2956 9.3003 9.8648 9.8680 10.1124 10.1161 10.5369 10.5430 11.0399 11.0497 11.2172 11.2338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2518-0.0359 ( 9451 PWs) bands (ev): -8.1284 -8.1284 -8.0719 -8.0719 -6.4683 -6.4682 -5.1417 -5.1404 -4.9385 -4.9369 -2.8591 -2.8488 -2.6502 -2.6369 -2.2893 -2.2794 -2.0202 -2.0122 -1.9043 -1.8934 -1.8485 -1.8290 -1.8109 -1.7850 -1.7524 -1.7322 -1.6993 -1.6795 -1.6003 -1.5892 -1.4396 -1.4317 -1.3625 -1.3502 -1.2785 -1.2650 -1.2136 -1.1894 -1.1773 -1.1582 -1.1459 -1.1296 -1.1193 -1.1009 -1.0693 -1.0527 -1.0215 -1.0083 -0.9892 -0.9764 -0.8925 -0.8770 -0.6789 -0.6682 0.3043 0.3111 1.4328 1.4377 1.7684 1.7694 2.2201 2.2232 2.2994 2.3007 2.8078 2.8197 2.9470 2.9566 3.2129 3.2219 3.5389 3.5491 3.6730 3.6805 4.0257 4.0306 4.2103 4.2166 4.5202 4.5301 4.6486 4.6564 4.8451 4.8551 5.0750 5.0835 5.6700 5.6713 5.8121 5.8248 6.0248 6.0368 8.4166 8.4211 9.1065 9.1085 9.4638 9.4696 9.7471 9.7634 9.8821 9.8994 10.0280 10.0413 10.3503 10.3589 10.6597 10.6638 10.9016 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2518 0.2338 ( 9444 PWs) bands (ev): -8.1168 -8.1168 -8.0783 -8.0782 -6.3006 -6.3005 -5.8076 -5.8075 -4.1154 -4.1145 -3.4466 -3.4446 -2.4209 -2.4114 -2.2716 -2.2553 -2.0000 -1.9868 -1.9247 -1.9117 -1.8419 -1.8230 -1.7926 -1.7766 -1.7394 -1.7202 -1.6978 -1.6725 -1.6247 -1.5970 -1.4385 -1.4252 -1.3471 -1.3319 -1.2894 -1.2805 -1.2495 -1.2081 -1.1651 -1.1544 -1.1500 -1.1358 -1.1053 -1.0951 -1.0659 -1.0490 -1.0434 -1.0178 -0.9747 -0.9594 -0.8730 -0.8587 -0.4952 -0.4861 -0.1837 -0.1752 1.8404 1.8427 1.9988 2.0019 2.0287 2.0323 2.4963 2.4991 2.8262 2.8330 3.0214 3.0251 3.2444 3.2579 3.5136 3.5183 3.5684 3.5694 3.9425 3.9528 4.0768 4.0944 4.4002 4.4097 4.5391 4.5502 4.7392 4.7475 4.9968 4.9998 5.5073 5.5079 5.9620 5.9690 6.1320 6.1394 8.7131 8.7204 8.9772 8.9802 9.3648 9.3683 9.4478 9.4510 9.7322 9.7367 10.0035 10.0049 10.2182 10.2218 10.9529 10.9619 11.2656 11.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2518-0.3057 ( 9431 PWs) bands (ev): -8.1059 -8.1059 -8.0879 -8.0879 -6.3019 -6.3018 -5.8050 -5.8047 -4.2216 -4.2203 -3.2483 -3.2453 -2.4826 -2.4738 -2.2822 -2.2723 -2.0055 -1.9949 -1.9284 -1.9101 -1.8356 -1.8312 -1.8067 -1.7909 -1.7288 -1.7173 -1.6851 -1.6758 -1.5838 -1.5695 -1.4762 -1.4606 -1.3383 -1.3174 -1.2811 -1.2733 -1.2326 -1.2281 -1.1994 -1.1761 -1.1537 -1.1239 -1.1089 -1.0978 -1.0760 -1.0499 -1.0141 -0.9945 -0.9550 -0.9468 -0.8887 -0.8813 -0.6400 -0.6244 0.0202 0.0268 1.5664 1.5682 2.0702 2.0725 2.3081 2.3139 2.4785 2.4805 2.6351 2.6375 2.9679 2.9707 3.2986 3.3021 3.4023 3.4112 3.4762 3.4802 3.7974 3.8040 4.2222 4.2318 4.5166 4.5304 4.6010 4.6032 4.7877 4.8045 5.1987 5.2055 5.5245 5.5334 5.8552 5.8580 6.2223 6.2247 8.5378 8.5431 8.7893 8.7980 9.1185 9.1219 9.5032 9.5056 9.9609 9.9653 10.2045 10.2116 10.6015 10.6087 10.6816 10.6935 11.0225 11.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5036 0.0719 ( 9472 PWs) bands (ev): -8.0931 -8.0931 -8.0765 -8.0765 -6.4272 -6.4272 -5.1100 -5.1100 -4.9384 -4.9384 -2.8699 -2.8699 -2.8661 -2.8661 -2.3801 -2.3801 -2.0204 -2.0204 -1.9141 -1.9141 -1.8589 -1.8589 -1.8014 -1.8014 -1.7408 -1.7408 -1.7021 -1.7021 -1.6036 -1.6036 -1.4690 -1.4690 -1.3411 -1.3411 -1.2673 -1.2673 -1.2166 -1.2166 -1.1908 -1.1908 -1.1366 -1.1366 -1.1033 -1.1033 -1.0781 -1.0781 -1.0568 -1.0568 -0.9796 -0.9796 -0.8779 -0.8779 -0.5883 -0.5883 0.2912 0.2912 1.3230 1.3230 1.7946 1.7946 2.1305 2.1305 2.2818 2.2818 2.7369 2.7369 3.1773 3.1773 3.2785 3.2785 3.6371 3.6371 3.8510 3.8510 4.0613 4.0613 4.5003 4.5003 4.6580 4.6580 4.8454 4.8454 5.0058 5.0058 5.3306 5.3306 5.6378 5.6378 5.6894 5.6894 6.2545 6.2545 8.4358 8.4358 8.8424 8.8424 9.1644 9.1644 9.5951 9.5951 9.9396 9.9396 10.0033 10.0033 10.2246 10.2246 10.6622 10.6622 11.0864 11.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5036 0.3416 ( 9441 PWs) bands (ev): -8.0913 -8.0912 -8.0744 -8.0744 -6.2566 -6.2565 -5.7631 -5.7629 -4.2216 -4.2207 -3.3808 -3.3792 -2.6384 -2.6359 -2.3591 -2.3559 -1.9932 -1.9703 -1.9232 -1.9111 -1.8665 -1.8463 -1.8188 -1.8095 -1.7334 -1.7220 -1.7020 -1.6874 -1.6029 -1.5846 -1.5061 -1.4936 -1.3301 -1.3079 -1.2653 -1.2531 -1.2478 -1.2229 -1.2014 -1.1828 -1.1746 -1.1584 -1.1241 -1.1069 -1.0933 -1.0843 -1.0593 -1.0392 -0.9600 -0.9516 -0.8718 -0.8656 -0.5183 -0.5047 -0.0190 -0.0151 1.6642 1.6680 1.9119 1.9166 2.1043 2.1070 2.5429 2.5471 2.8723 2.8780 3.0885 3.0951 3.2042 3.2151 3.3710 3.3741 3.8903 3.8992 4.0248 4.0351 4.2380 4.2487 4.4849 4.4891 4.7018 4.7094 5.1125 5.1192 5.2642 5.2662 5.5223 5.5278 5.8632 5.8690 6.2458 6.2508 8.8344 8.8379 9.0616 9.0689 9.1731 9.1746 9.4472 9.4537 9.7223 9.7265 9.9766 9.9814 10.0575 10.0625 10.4741 10.4814 10.9031 10.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0300-0.0359 ( 9451 PWs) bands (ev): -8.1284 -8.1284 -8.0719 -8.0719 -6.4683 -6.4682 -5.1417 -5.1404 -4.9385 -4.9369 -2.8591 -2.8488 -2.6502 -2.6369 -2.2893 -2.2794 -2.0202 -2.0122 -1.9043 -1.8934 -1.8485 -1.8290 -1.8109 -1.7850 -1.7524 -1.7322 -1.6993 -1.6795 -1.6003 -1.5892 -1.4396 -1.4317 -1.3625 -1.3502 -1.2785 -1.2650 -1.2136 -1.1894 -1.1773 -1.1582 -1.1459 -1.1296 -1.1193 -1.1009 -1.0693 -1.0527 -1.0215 -1.0083 -0.9892 -0.9764 -0.8925 -0.8770 -0.6789 -0.6682 0.3043 0.3111 1.4328 1.4377 1.7684 1.7694 2.2201 2.2232 2.2994 2.3007 2.8078 2.8197 2.9470 2.9566 3.2129 3.2219 3.5389 3.5491 3.6730 3.6805 4.0257 4.0306 4.2103 4.2166 4.5202 4.5301 4.6486 4.6564 4.8451 4.8551 5.0750 5.0835 5.6700 5.6713 5.8121 5.8248 6.0248 6.0368 8.4166 8.4211 9.1065 9.1085 9.4638 9.4696 9.7471 9.7634 9.8821 9.8994 10.0280 10.0413 10.3504 10.3589 10.6597 10.6638 10.9017 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0300 0.2338 ( 9444 PWs) bands (ev): -8.1168 -8.1168 -8.0783 -8.0782 -6.3006 -6.3005 -5.8076 -5.8075 -4.1154 -4.1145 -3.4466 -3.4446 -2.4209 -2.4114 -2.2716 -2.2553 -2.0000 -1.9868 -1.9247 -1.9117 -1.8419 -1.8230 -1.7926 -1.7766 -1.7394 -1.7202 -1.6978 -1.6725 -1.6247 -1.5970 -1.4385 -1.4252 -1.3471 -1.3319 -1.2894 -1.2805 -1.2495 -1.2081 -1.1651 -1.1544 -1.1500 -1.1358 -1.1053 -1.0951 -1.0659 -1.0490 -1.0434 -1.0178 -0.9747 -0.9594 -0.8730 -0.8587 -0.4952 -0.4861 -0.1837 -0.1752 1.8404 1.8427 1.9988 2.0019 2.0287 2.0323 2.4963 2.4991 2.8262 2.8330 3.0214 3.0251 3.2444 3.2579 3.5136 3.5183 3.5684 3.5694 3.9425 3.9528 4.0768 4.0944 4.4002 4.4097 4.5391 4.5502 4.7392 4.7475 4.9968 4.9998 5.5073 5.5079 5.9620 5.9690 6.1320 6.1394 8.7131 8.7204 8.9772 8.9802 9.3648 9.3683 9.4478 9.4510 9.7322 9.7367 10.0035 10.0049 10.2182 10.2218 10.9529 10.9619 11.2656 11.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0300-0.3057 ( 9431 PWs) bands (ev): -8.1059 -8.1059 -8.0879 -8.0879 -6.3019 -6.3018 -5.8050 -5.8047 -4.2216 -4.2203 -3.2483 -3.2453 -2.4826 -2.4738 -2.2822 -2.2723 -2.0055 -1.9949 -1.9284 -1.9101 -1.8356 -1.8312 -1.8067 -1.7909 -1.7288 -1.7173 -1.6851 -1.6758 -1.5838 -1.5695 -1.4762 -1.4606 -1.3383 -1.3174 -1.2811 -1.2733 -1.2326 -1.2281 -1.1994 -1.1761 -1.1537 -1.1239 -1.1089 -1.0978 -1.0760 -1.0499 -1.0141 -0.9945 -0.9550 -0.9468 -0.8887 -0.8813 -0.6400 -0.6244 0.0202 0.0268 1.5664 1.5682 2.0702 2.0725 2.3081 2.3139 2.4785 2.4805 2.6351 2.6375 2.9679 2.9707 3.2986 3.3021 3.4023 3.4112 3.4762 3.4802 3.7974 3.8040 4.2222 4.2318 4.5166 4.5304 4.6010 4.6032 4.7877 4.8045 5.1987 5.2055 5.5245 5.5334 5.8552 5.8580 6.2223 6.2247 8.5378 8.5431 8.7893 8.7980 9.1185 9.1219 9.5032 9.5056 9.9609 9.9653 10.2045 10.2116 10.6015 10.6087 10.6816 10.6935 11.0225 11.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2818-0.0719 ( 9443 PWs) bands (ev): -8.1038 -8.1038 -8.0677 -8.0677 -6.4221 -6.4220 -5.1139 -5.1114 -4.9304 -4.9272 -3.0157 -3.0137 -2.7153 -2.7143 -2.4303 -2.4247 -2.0122 -2.0073 -1.8832 -1.8703 -1.8499 -1.8219 -1.7951 -1.7866 -1.7451 -1.7407 -1.7171 -1.7029 -1.6533 -1.6482 -1.4234 -1.4165 -1.3648 -1.3447 -1.2854 -1.2631 -1.2210 -1.2007 -1.1908 -1.1681 -1.1401 -1.1276 -1.1166 -1.1031 -1.0936 -1.0601 -1.0506 -1.0251 -0.9605 -0.9592 -0.9352 -0.9081 -0.6756 -0.6754 0.3016 0.3107 1.1467 1.1497 1.8695 1.8701 2.3450 2.3452 2.4188 2.4235 2.6875 2.6895 3.2744 3.2756 3.3113 3.3139 3.9257 3.9317 3.9562 3.9588 4.0324 4.0395 4.1550 4.1593 4.3869 4.3917 4.5476 4.5541 5.0183 5.0272 5.3501 5.3546 5.5376 5.5401 5.6962 5.7050 6.3000 6.3112 8.6808 8.6816 9.0598 9.0634 9.3538 9.3542 9.4628 9.4680 9.7914 9.8006 10.1303 10.1314 10.1571 10.1624 10.7047 10.7090 10.7488 10.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2818 0.1979 ( 9460 PWs) bands (ev): -8.1003 -8.1003 -8.0681 -8.0681 -6.2535 -6.2533 -5.7636 -5.7635 -4.0812 -4.0806 -3.6065 -3.6048 -2.5372 -2.5324 -2.4177 -2.4167 -1.9519 -1.9263 -1.9114 -1.9109 -1.8550 -1.8324 -1.7912 -1.7778 -1.7663 -1.7556 -1.6845 -1.6711 -1.6583 -1.6572 -1.4743 -1.4565 -1.3263 -1.3159 -1.2882 -1.2671 -1.2427 -1.2249 -1.1713 -1.1606 -1.1466 -1.1448 -1.1168 -1.1160 -1.0932 -1.0858 -1.0633 -1.0404 -0.9771 -0.9744 -0.9055 -0.8937 -0.4172 -0.4035 -0.2217 -0.2090 1.6194 1.6216 1.8886 1.8892 2.4180 2.4207 2.5365 2.5380 2.9269 2.9328 3.1800 3.1842 3.5049 3.5140 3.5564 3.5593 3.6464 3.6532 4.0160 4.0200 4.2371 4.2417 4.4258 4.4332 4.6332 4.6396 4.6560 4.6681 5.2737 5.2767 5.3721 5.3733 5.7113 5.7166 6.3001 6.3013 9.0258 9.0363 9.2254 9.2293 9.2388 9.2392 9.4627 9.4637 9.6546 9.6561 9.9471 9.9511 10.0308 10.0342 10.7623 10.7676 11.1101 11.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2818-0.3416 ( 9420 PWs) bands (ev): -8.0852 -8.0852 -8.0814 -8.0814 -6.2511 -6.2510 -5.7595 -5.7592 -4.2921 -4.2906 -3.2473 -3.2452 -2.5919 -2.5878 -2.4590 -2.4541 -1.9964 -1.9929 -1.9224 -1.8828 -1.8631 -1.8576 -1.7985 -1.7929 -1.7699 -1.7403 -1.6995 -1.6895 -1.6135 -1.6079 -1.4898 -1.4748 -1.3466 -1.3428 -1.2682 -1.2621 -1.2443 -1.2078 -1.1966 -1.1778 -1.1649 -1.1583 -1.1306 -1.1246 -1.0990 -1.0621 -1.0608 -1.0288 -0.9230 -0.9197 -0.8776 -0.8537 -0.7881 -0.7767 0.3497 0.3604 1.3056 1.3076 2.1212 2.1301 2.3435 2.3511 2.3687 2.3690 2.7543 2.7570 3.2364 3.2463 3.2569 3.2665 3.6177 3.6296 3.7080 3.7104 3.9635 3.9718 4.2878 4.2885 4.4685 4.4752 4.5973 4.6016 4.8912 4.8988 5.1605 5.1634 5.5888 5.5980 5.9059 5.9071 6.3254 6.3263 8.3256 8.3258 9.1030 9.1034 9.1213 9.1220 9.6253 9.6285 9.9523 9.9538 10.2172 10.2234 10.5205 10.5277 10.6732 10.6796 11.1057 11.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4736 0.0359 ( 9439 PWs) bands (ev): -8.0801 -8.0800 -8.0675 -8.0674 -6.3652 -6.3651 -5.0708 -5.0682 -4.9333 -4.9304 -3.0493 -3.0469 -2.9423 -2.9338 -2.4923 -2.4886 -2.0203 -2.0010 -1.9181 -1.9042 -1.8778 -1.8615 -1.8420 -1.7902 -1.7728 -1.7439 -1.7182 -1.6946 -1.6305 -1.6224 -1.4524 -1.4395 -1.3664 -1.3356 -1.2926 -1.2826 -1.2623 -1.2489 -1.1941 -1.1815 -1.1439 -1.1355 -1.1178 -1.1083 -1.0924 -1.0807 -1.0609 -1.0543 -0.9723 -0.9600 -0.8685 -0.8629 -0.6807 -0.6740 0.4921 0.4965 1.0549 1.0571 1.6105 1.6110 1.9590 1.9610 2.3704 2.3730 3.1796 3.1856 3.3896 3.4002 3.6324 3.6391 3.7442 3.7662 3.9126 3.9379 4.0400 4.0619 4.5678 4.5715 4.7037 4.7102 4.8936 4.8980 5.0266 5.0330 5.4697 5.4804 5.6278 5.6358 5.8532 5.8555 6.3851 6.3915 8.2705 8.2737 8.9306 8.9366 9.2354 9.2415 9.4061 9.4173 9.6810 9.6936 9.9795 9.9805 10.2755 10.2822 10.4342 10.4387 10.6078 10.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4736 0.3057 ( 9441 PWs) bands (ev): -8.0779 -8.0779 -8.0670 -8.0670 -6.1973 -6.1972 -5.7126 -5.7124 -4.1808 -4.1802 -3.5766 -3.5750 -2.7090 -2.7043 -2.4859 -2.4822 -1.9845 -1.9688 -1.9280 -1.9166 -1.8753 -1.8486 -1.8315 -1.8209 -1.7698 -1.7621 -1.7073 -1.6998 -1.6120 -1.6055 -1.4774 -1.4659 -1.3391 -1.3296 -1.3091 -1.2842 -1.2441 -1.2165 -1.2082 -1.1985 -1.1818 -1.1572 -1.1409 -1.1228 -1.0902 -1.0825 -1.0702 -1.0446 -0.9717 -0.9584 -0.9012 -0.8912 -0.3239 -0.3070 -0.2343 -0.2337 1.4103 1.4130 1.8665 1.8676 2.2511 2.2541 2.6667 2.6693 2.7870 2.7928 3.4121 3.4141 3.5422 3.5498 3.7250 3.7333 3.8794 3.8965 3.9405 3.9517 4.4084 4.4203 4.4690 4.4850 4.9231 4.9428 5.1716 5.1852 5.3442 5.3545 5.4539 5.4727 5.7959 5.8030 6.4571 6.4639 8.6907 8.6952 9.0787 9.0841 9.3169 9.3223 9.4102 9.4132 9.5932 9.6024 9.7825 9.7883 10.0639 10.0757 10.2181 10.2260 10.7698 10.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4736-0.2338 ( 9432 PWs) bands (ev): -8.0783 -8.0783 -8.0662 -8.0661 -6.1937 -6.1936 -5.7106 -5.7103 -4.2770 -4.2759 -3.4257 -3.4241 -2.7113 -2.7070 -2.5199 -2.5183 -2.0072 -1.9982 -1.9200 -1.9009 -1.8892 -1.8739 -1.8549 -1.8311 -1.7609 -1.7394 -1.7205 -1.7110 -1.5932 -1.5882 -1.4692 -1.4633 -1.3582 -1.3404 -1.2844 -1.2671 -1.2552 -1.2385 -1.2258 -1.2002 -1.1825 -1.1722 -1.1360 -1.1173 -1.0916 -1.0853 -1.0591 -1.0466 -0.9287 -0.9137 -0.8979 -0.8810 -0.6762 -0.6682 0.2753 0.2839 1.2916 1.2953 1.8975 1.9015 2.1589 2.1652 2.4400 2.4424 2.9909 2.9940 3.2841 3.2899 3.4870 3.4922 3.6616 3.6657 3.8662 3.8853 4.1136 4.1299 4.3303 4.3371 4.6939 4.7038 4.8043 4.8153 5.1812 5.1963 5.2627 5.2662 5.6121 5.6226 5.9704 5.9795 6.3474 6.3512 8.5383 8.5393 8.8781 8.8823 9.2692 9.2737 9.4862 9.4945 9.5729 9.5872 9.9590 9.9635 10.1589 10.1631 10.4834 10.4866 10.9290 10.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2218 0.0000 ( 9438 PWs) bands (ev): -8.1103 -8.1103 -8.0663 -8.0663 -6.4164 -6.4162 -5.0963 -5.0938 -4.9392 -4.9363 -2.9322 -2.9057 -2.8603 -2.8395 -2.3332 -2.3241 -2.0313 -2.0050 -1.9527 -1.9218 -1.8760 -1.8647 -1.8405 -1.7840 -1.7701 -1.7390 -1.7034 -1.6793 -1.5955 -1.5825 -1.4465 -1.4398 -1.3769 -1.3419 -1.3004 -1.2848 -1.2428 -1.2363 -1.1910 -1.1718 -1.1545 -1.1329 -1.1256 -1.1067 -1.0918 -1.0576 -1.0523 -1.0310 -1.0027 -0.9956 -0.8536 -0.8456 -0.6819 -0.6775 0.5783 0.5809 1.3282 1.3322 1.5594 1.5640 1.8397 1.8445 2.3745 2.3787 2.6253 2.6299 3.2552 3.2586 3.5319 3.5402 3.7251 3.7402 3.9794 3.9969 4.2182 4.2290 4.3923 4.4111 4.5425 4.5640 4.7009 4.7114 4.9551 4.9590 5.2073 5.2236 5.8579 5.8741 5.9505 5.9629 6.0437 6.0618 7.8914 7.8981 9.0972 9.0992 9.5426 9.5454 9.8222 9.8390 9.9218 9.9425 10.0093 10.0152 10.3156 10.3231 10.4124 10.4167 10.6335 10.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2218 0.2697 ( 9428 PWs) bands (ev): -8.0969 -8.0968 -8.0750 -8.0749 -6.2491 -6.2489 -5.7592 -5.7589 -4.1867 -4.1856 -3.4440 -3.4411 -2.5488 -2.5442 -2.3672 -2.3612 -2.0074 -1.9910 -1.9568 -1.9375 -1.8703 -1.8501 -1.8320 -1.8194 -1.7491 -1.7301 -1.7097 -1.6900 -1.5914 -1.5903 -1.4447 -1.4385 -1.3504 -1.3220 -1.3041 -1.2820 -1.2556 -1.2447 -1.2106 -1.1887 -1.1675 -1.1475 -1.1221 -1.1079 -1.0930 -1.0706 -1.0521 -1.0285 -0.9630 -0.9451 -0.9053 -0.8919 -0.5174 -0.5032 0.0164 0.0226 1.5480 1.5520 1.9142 1.9165 2.1301 2.1313 2.4644 2.4706 2.6596 2.6662 3.1508 3.1543 3.3732 3.3873 3.4751 3.4857 3.9706 3.9781 4.0686 4.0780 4.2516 4.2607 4.5876 4.5915 4.8089 4.8214 4.9134 4.9263 5.1896 5.1965 5.5960 5.6023 5.9237 5.9303 6.3202 6.3240 8.5059 8.5114 8.6637 8.6736 9.2107 9.2142 9.4740 9.4796 9.7717 9.7760 10.0757 10.0804 10.2803 10.2874 10.5172 10.5230 11.0510 11.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2218-0.2697 ( 9428 PWs) bands (ev): -8.0969 -8.0968 -8.0750 -8.0749 -6.2491 -6.2489 -5.7592 -5.7589 -4.1867 -4.1856 -3.4440 -3.4412 -2.5488 -2.5442 -2.3672 -2.3612 -2.0074 -1.9910 -1.9568 -1.9375 -1.8703 -1.8501 -1.8320 -1.8194 -1.7491 -1.7301 -1.7097 -1.6900 -1.5914 -1.5903 -1.4447 -1.4385 -1.3504 -1.3220 -1.3041 -1.2820 -1.2556 -1.2447 -1.2106 -1.1887 -1.1675 -1.1475 -1.1221 -1.1079 -1.0930 -1.0706 -1.0521 -1.0285 -0.9630 -0.9451 -0.9053 -0.8919 -0.5174 -0.5032 0.0164 0.0226 1.5480 1.5520 1.9142 1.9165 2.1301 2.1313 2.4644 2.4706 2.6596 2.6662 3.1508 3.1543 3.3732 3.3873 3.4751 3.4857 3.9706 3.9781 4.0686 4.0780 4.2516 4.2607 4.5876 4.5915 4.8089 4.8214 4.9134 4.9263 5.1896 5.1965 5.5960 5.6023 5.9237 5.9303 6.3202 6.3240 8.5059 8.5114 8.6637 8.6736 9.2107 9.2142 9.4740 9.4796 9.7717 9.7760 10.0757 10.0804 10.2803 10.2874 10.5172 10.5230 11.0510 11.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0601 0.0719 ( 9472 PWs) bands (ev): -8.0931 -8.0931 -8.0765 -8.0765 -6.4272 -6.4272 -5.1100 -5.1100 -4.9384 -4.9384 -2.8699 -2.8699 -2.8661 -2.8661 -2.3801 -2.3801 -2.0204 -2.0204 -1.9141 -1.9141 -1.8589 -1.8589 -1.8014 -1.8014 -1.7408 -1.7408 -1.7021 -1.7021 -1.6036 -1.6036 -1.4690 -1.4690 -1.3411 -1.3411 -1.2673 -1.2673 -1.2166 -1.2166 -1.1908 -1.1908 -1.1366 -1.1366 -1.1033 -1.1033 -1.0781 -1.0781 -1.0568 -1.0568 -0.9796 -0.9796 -0.8779 -0.8779 -0.5883 -0.5883 0.2912 0.2912 1.3230 1.3230 1.7946 1.7946 2.1305 2.1305 2.2818 2.2818 2.7369 2.7369 3.1773 3.1773 3.2785 3.2785 3.6371 3.6371 3.8510 3.8510 4.0613 4.0613 4.5003 4.5003 4.6580 4.6580 4.8454 4.8454 5.0058 5.0058 5.3306 5.3306 5.6378 5.6378 5.6894 5.6894 6.2545 6.2545 8.4358 8.4358 8.8424 8.8424 9.1644 9.1644 9.5951 9.5951 9.9396 9.9396 10.0033 10.0033 10.2246 10.2246 10.6622 10.6622 11.0865 11.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0601 0.3416 ( 9441 PWs) bands (ev): -8.0913 -8.0912 -8.0744 -8.0744 -6.2566 -6.2565 -5.7631 -5.7629 -4.2216 -4.2207 -3.3808 -3.3792 -2.6384 -2.6359 -2.3591 -2.3559 -1.9932 -1.9703 -1.9232 -1.9111 -1.8665 -1.8463 -1.8188 -1.8095 -1.7334 -1.7220 -1.7020 -1.6874 -1.6029 -1.5846 -1.5061 -1.4936 -1.3301 -1.3079 -1.2653 -1.2531 -1.2478 -1.2229 -1.2014 -1.1828 -1.1746 -1.1584 -1.1241 -1.1069 -1.0933 -1.0843 -1.0593 -1.0392 -0.9600 -0.9516 -0.8718 -0.8656 -0.5183 -0.5047 -0.0190 -0.0151 1.6642 1.6680 1.9119 1.9166 2.1043 2.1070 2.5429 2.5471 2.8723 2.8780 3.0885 3.0951 3.2042 3.2151 3.3710 3.3741 3.8903 3.8992 4.0248 4.0351 4.2380 4.2487 4.4849 4.4891 4.7018 4.7094 5.1125 5.1192 5.2642 5.2662 5.5223 5.5278 5.8632 5.8690 6.2458 6.2508 8.8344 8.8379 9.0616 9.0689 9.1731 9.1746 9.4472 9.4537 9.7223 9.7265 9.9766 9.9814 10.0575 10.0625 10.4741 10.4814 10.9031 10.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1917 0.0359 ( 9439 PWs) bands (ev): -8.0801 -8.0800 -8.0675 -8.0674 -6.3652 -6.3651 -5.0708 -5.0682 -4.9333 -4.9304 -3.0493 -3.0469 -2.9423 -2.9338 -2.4923 -2.4886 -2.0203 -2.0010 -1.9181 -1.9042 -1.8778 -1.8615 -1.8420 -1.7902 -1.7728 -1.7439 -1.7182 -1.6946 -1.6305 -1.6224 -1.4524 -1.4395 -1.3664 -1.3356 -1.2926 -1.2826 -1.2623 -1.2489 -1.1941 -1.1815 -1.1439 -1.1355 -1.1178 -1.1083 -1.0924 -1.0807 -1.0609 -1.0543 -0.9723 -0.9600 -0.8685 -0.8629 -0.6807 -0.6740 0.4921 0.4965 1.0549 1.0571 1.6105 1.6110 1.9590 1.9610 2.3704 2.3730 3.1796 3.1856 3.3896 3.4002 3.6324 3.6391 3.7442 3.7662 3.9126 3.9379 4.0400 4.0619 4.5678 4.5715 4.7037 4.7102 4.8936 4.8980 5.0266 5.0330 5.4697 5.4804 5.6278 5.6358 5.8532 5.8555 6.3851 6.3915 8.2705 8.2737 8.9306 8.9366 9.2354 9.2415 9.4061 9.4173 9.6810 9.6936 9.9795 9.9805 10.2755 10.2822 10.4342 10.4387 10.6077 10.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1917 0.3057 ( 9441 PWs) bands (ev): -8.0779 -8.0779 -8.0670 -8.0670 -6.1973 -6.1972 -5.7126 -5.7124 -4.1808 -4.1802 -3.5766 -3.5750 -2.7090 -2.7043 -2.4859 -2.4822 -1.9845 -1.9688 -1.9280 -1.9166 -1.8753 -1.8486 -1.8315 -1.8209 -1.7698 -1.7621 -1.7073 -1.6998 -1.6120 -1.6055 -1.4774 -1.4659 -1.3391 -1.3296 -1.3091 -1.2842 -1.2441 -1.2165 -1.2082 -1.1985 -1.1818 -1.1572 -1.1409 -1.1228 -1.0902 -1.0825 -1.0702 -1.0446 -0.9717 -0.9584 -0.9012 -0.8912 -0.3239 -0.3070 -0.2343 -0.2337 1.4103 1.4130 1.8665 1.8676 2.2511 2.2541 2.6667 2.6693 2.7870 2.7928 3.4121 3.4141 3.5422 3.5498 3.7250 3.7333 3.8794 3.8965 3.9405 3.9517 4.4084 4.4203 4.4690 4.4850 4.9231 4.9428 5.1716 5.1852 5.3442 5.3545 5.4539 5.4727 5.7959 5.8030 6.4571 6.4639 8.6907 8.6952 9.0787 9.0841 9.3169 9.3223 9.4102 9.4132 9.5932 9.6024 9.7825 9.7883 10.0639 10.0757 10.2181 10.2260 10.7697 10.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1917-0.2338 ( 9432 PWs) bands (ev): -8.0783 -8.0783 -8.0662 -8.0661 -6.1937 -6.1936 -5.7106 -5.7103 -4.2770 -4.2759 -3.4257 -3.4241 -2.7113 -2.7070 -2.5199 -2.5183 -2.0072 -1.9982 -1.9200 -1.9009 -1.8892 -1.8739 -1.8549 -1.8311 -1.7609 -1.7394 -1.7205 -1.7110 -1.5932 -1.5882 -1.4692 -1.4633 -1.3582 -1.3404 -1.2844 -1.2671 -1.2552 -1.2385 -1.2258 -1.2002 -1.1825 -1.1722 -1.1360 -1.1173 -1.0916 -1.0853 -1.0591 -1.0466 -0.9287 -0.9137 -0.8979 -0.8810 -0.6762 -0.6682 0.2753 0.2839 1.2916 1.2953 1.8975 1.9015 2.1589 2.1652 2.4400 2.4424 2.9909 2.9940 3.2841 3.2899 3.4870 3.4922 3.6616 3.6657 3.8662 3.8853 4.1136 4.1299 4.3303 4.3371 4.6939 4.7038 4.8043 4.8153 5.1812 5.1963 5.2627 5.2662 5.6121 5.6226 5.9704 5.9795 6.3474 6.3512 8.5383 8.5393 8.8781 8.8823 9.2692 9.2737 9.4862 9.4945 9.5729 9.5872 9.9590 9.9635 10.1589 10.1631 10.4834 10.4866 10.9290 10.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5637 0.1437 ( 9440 PWs) bands (ev): -8.0627 -8.0627 -8.0626 -8.0626 -6.2964 -6.2964 -5.0315 -5.0315 -4.9285 -4.9285 -3.1387 -3.1387 -3.0850 -3.0850 -2.5993 -2.5993 -2.0019 -2.0019 -1.9429 -1.9429 -1.8793 -1.8793 -1.8189 -1.8189 -1.7708 -1.7708 -1.7265 -1.7265 -1.6089 -1.6089 -1.4639 -1.4639 -1.3566 -1.3566 -1.3195 -1.3195 -1.2428 -1.2428 -1.2047 -1.2047 -1.1442 -1.1442 -1.1230 -1.1230 -1.0824 -1.0824 -1.0674 -1.0674 -0.9300 -0.9300 -0.8320 -0.8320 -0.7615 -0.7615 0.5741 0.5741 0.9835 0.9835 1.4325 1.4325 1.6972 1.6972 2.9146 2.9146 3.3140 3.3140 3.4508 3.4508 3.6620 3.6620 3.7860 3.7860 4.0343 4.0343 4.1250 4.1250 4.7916 4.7916 4.9685 4.9685 5.0041 5.0041 5.1825 5.1825 5.3327 5.3327 5.6849 5.6849 6.2154 6.2154 6.4957 6.4957 7.9888 7.9888 9.0383 9.0383 9.1217 9.1217 9.2229 9.2229 9.7182 9.7182 9.7483 9.7483 9.9864 9.9864 10.2936 10.2936 10.3665 10.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5637 0.4135 ( 9458 PWs) bands (ev): -8.0618 -8.0617 -8.0617 -8.0617 -6.1284 -6.1284 -5.6567 -5.6566 -4.2547 -4.2544 -3.6033 -3.6030 -2.8041 -2.8034 -2.6422 -2.6421 -1.9817 -1.9759 -1.9524 -1.9467 -1.8842 -1.8741 -1.8601 -1.8358 -1.7827 -1.7721 -1.7396 -1.7178 -1.5565 -1.5462 -1.4890 -1.4832 -1.3512 -1.3422 -1.3224 -1.3119 -1.2584 -1.2320 -1.2239 -1.2092 -1.1849 -1.1809 -1.1415 -1.1311 -1.0826 -1.0727 -1.0705 -1.0604 -0.9367 -0.9248 -0.9088 -0.8977 -0.5252 -0.5242 0.0144 0.0172 1.1806 1.1809 1.7881 1.7896 2.3518 2.3533 2.6110 2.6149 3.0247 3.0266 3.4566 3.4603 3.6603 3.6631 3.8799 3.8807 4.0713 4.0744 4.1022 4.1035 4.3447 4.3475 4.5563 4.5657 5.1919 5.1961 5.3718 5.3836 5.3950 5.4089 5.4307 5.4307 6.1487 6.1532 6.5034 6.5112 8.5068 8.5070 8.8526 8.8535 9.2702 9.2712 9.3091 9.3093 9.6363 9.6372 9.7852 9.7854 10.0400 10.0407 10.2553 10.2619 10.3742 10.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0491 ev ! total energy = -555.21938051 Ry Harris-Foulkes estimate = -555.21938034 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.65311808 Ry hartree contribution = 138.17160360 Ry xc contribution = -139.47275844 Ry ewald contribution = -399.26510759 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cd2P3Cl.save init_run : 21.50s CPU 32.54s WALL ( 1 calls) electrons : 639.92s CPU 649.21s WALL ( 1 calls) Called by init_run: wfcinit : 11.97s CPU 13.38s WALL ( 1 calls) potinit : 1.49s CPU 4.09s WALL ( 1 calls) Called by electrons: c_bands : 482.91s CPU 488.51s WALL ( 13 calls) sum_band : 114.48s CPU 115.99s WALL ( 13 calls) v_of_rho : 0.90s CPU 2.33s WALL ( 13 calls) v_h : 0.10s CPU 0.18s WALL ( 13 calls) v_xc : 0.79s CPU 1.67s WALL ( 13 calls) newd : 43.77s CPU 44.06s WALL ( 13 calls) mix_rho : 0.93s CPU 1.72s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.89s CPU 1.03s WALL ( 702 calls) cegterg : 463.53s CPU 468.88s WALL ( 338 calls) Called by sum_band: sum_band:bec : 8.82s CPU 8.88s WALL ( 338 calls) addusdens : 22.05s CPU 22.07s WALL ( 13 calls) Called by *egterg: h_psi : 239.43s CPU 242.19s WALL ( 1381 calls) s_psi : 43.10s CPU 43.30s WALL ( 1381 calls) g_psi : 0.37s CPU 0.37s WALL ( 1017 calls) cdiaghg : 118.50s CPU 118.61s WALL ( 1329 calls) cegterg:over : 32.63s CPU 32.62s WALL ( 1017 calls) cegterg:upda : 10.72s CPU 10.83s WALL ( 1017 calls) cegterg:last : 5.50s CPU 5.54s WALL ( 338 calls) Called by h_psi: h_psi:vloc : 161.63s CPU 162.90s WALL ( 1381 calls) h_psi:vnl : 77.34s CPU 78.71s WALL ( 1381 calls) add_vuspsi : 33.91s CPU 34.68s WALL ( 1381 calls) General routines calbec : 58.93s CPU 59.47s WALL ( 1719 calls) fft : 2.31s CPU 4.42s WALL ( 397 calls) ffts : 0.10s CPU 0.48s WALL ( 104 calls) fftw : 167.24s CPU 168.81s WALL ( 480660 calls) interpolate : 0.69s CPU 1.13s WALL ( 104 calls) Parallel routines fft_scatter : 105.36s CPU 105.01s WALL ( 481161 calls) PWSCF : 11m17.89s CPU 12m17.62s WALL This run was terminated on: 2:25: 5 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=