Program PWSCF v.5.1.1 starts on 7Dec2015 at 2: 4:30 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 139 43 12 10432 1815 276 Max 140 44 13 10435 1844 280 Sum 6677 2081 595 500797 87739 13305 bravais-lattice index = 14 lattice parameter (alat) = 11.4881 a.u. unit-cell volume = 1835.9248 (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 = 50.0000 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)= 11.488138 celldm(2)= 1.000000 celldm(3)= 1.239295 celldm(4)= 0.118780 celldm(5)= 0.118780 celldm(6)= -0.117391 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.117391 0.993086 0.000000 ) a(3) = ( 0.147203 0.165629 1.219324 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.118208 -0.136782 ) b(2) = ( 0.000000 1.006962 -0.136782 ) b(3) = ( 0.000000 0.000000 0.820126 ) 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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) Br 7.00 79.90400 Br( 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 0.2733755), wk = 0.0416667 k( 3) = ( 0.0000000 0.2517406 -0.0341955), wk = 0.0416667 k( 4) = ( 0.0000000 0.2517406 0.2391800), wk = 0.0416667 k( 5) = ( 0.0000000 0.2517406 -0.3075710), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5034812 0.0683911), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5034812 0.3417665), wk = 0.0416667 k( 8) = ( 0.2500000 0.0295520 -0.0341955), wk = 0.0416667 k( 9) = ( 0.2500000 0.0295520 0.2391800), wk = 0.0416667 k( 10) = ( 0.2500000 0.0295520 -0.3075710), wk = 0.0416667 k( 11) = ( 0.2500000 0.2812926 -0.0683911), wk = 0.0416667 k( 12) = ( 0.2500000 0.2812926 0.2049844), wk = 0.0416667 k( 13) = ( 0.2500000 0.2812926 -0.3417665), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4739292 0.0341955), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4739292 0.3075710), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4739292 -0.2391800), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2221886 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2221886 0.2733755), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2221886 -0.2733755), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0591040 0.0683911), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0591040 0.3417665), wk = 0.0416667 k( 22) = ( -0.5000000 0.1926366 0.0341955), wk = 0.0416667 k( 23) = ( -0.5000000 0.1926366 0.3075710), wk = 0.0416667 k( 24) = ( -0.5000000 0.1926366 -0.2391800), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5625851 0.1367821), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5625851 0.4101576), 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: 500797 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 87739 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 472, 110) NL pseudopotentials 1.33 Mb ( 236, 368) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10435) G-vector shells 0.08 Mb ( 10093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 472, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 1.24 Mb ( 368, 2, 110) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 91.98354, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 63.8 secs per-process dynamical memory: 91.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.8 total cpu time spent up to now is 181.4 secs total energy = -545.52925503 Ry Harris-Foulkes estimate = -545.58657505 Ry estimated scf accuracy < 0.23424274 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 217.5 secs total energy = -545.51324354 Ry Harris-Foulkes estimate = -545.53724736 Ry estimated scf accuracy < 0.08096032 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-05, avg # of iterations = 3.0 total cpu time spent up to now is 268.4 secs total energy = -545.52568823 Ry Harris-Foulkes estimate = -545.52899180 Ry estimated scf accuracy < 0.00957552 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 5.2 total cpu time spent up to now is 335.4 secs total energy = -545.52740945 Ry Harris-Foulkes estimate = -545.52773876 Ry estimated scf accuracy < 0.00306779 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.7 total cpu time spent up to now is 372.8 secs total energy = -545.52760586 Ry Harris-Foulkes estimate = -545.52763569 Ry estimated scf accuracy < 0.00019905 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.2 total cpu time spent up to now is 428.9 secs total energy = -545.52763924 Ry Harris-Foulkes estimate = -545.52766738 Ry estimated scf accuracy < 0.00006472 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 470.3 secs total energy = -545.52765101 Ry Harris-Foulkes estimate = -545.52764972 Ry estimated scf accuracy < 0.00000546 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 522.6 secs total energy = -545.52765361 Ry Harris-Foulkes estimate = -545.52765291 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 561.3 secs total energy = -545.52765414 Ry Harris-Foulkes estimate = -545.52765370 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 617.5 secs total energy = -545.52765442 Ry Harris-Foulkes estimate = -545.52765421 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 657.1 secs total energy = -545.52765453 Ry Harris-Foulkes estimate = -545.52765443 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 707.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10947 PWs) bands (ev): -7.7690 -7.7690 -7.6429 -7.6429 -6.2937 -6.2937 -5.5015 -5.5015 -4.0762 -4.0762 -2.8515 -2.8515 -2.3435 -2.3435 -2.2033 -2.2033 -1.9099 -1.9099 -1.8294 -1.8294 -1.7756 -1.7756 -1.6649 -1.6649 -1.6100 -1.6100 -1.5389 -1.5389 -1.5174 -1.5174 -1.3158 -1.3158 -1.2398 -1.2398 -1.1879 -1.1879 -1.1215 -1.1215 -1.0667 -1.0667 -1.0431 -1.0431 -0.9687 -0.9687 -0.9440 -0.9440 -0.9174 -0.9174 -0.7906 -0.7906 -0.6626 -0.6626 -0.4827 -0.4827 0.3118 0.3118 1.8462 1.8462 1.9403 1.9403 2.2190 2.2190 2.7264 2.7264 3.1730 3.1730 3.1905 3.1905 3.5311 3.5311 3.5888 3.5888 3.9327 3.9327 4.0213 4.0213 4.2086 4.2086 4.4830 4.4830 4.8906 4.8906 5.1113 5.1113 5.6072 5.6072 5.6175 5.6175 6.0802 6.0802 6.2602 6.2602 8.4164 8.4164 8.6161 8.6161 9.5257 9.5257 9.6709 9.6709 9.8921 9.8921 10.3524 10.3524 10.5407 10.5407 10.6868 10.6868 11.3002 11.3003 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 0.2734 ( 10953 PWs) bands (ev): -7.7334 -7.7334 -7.6706 -7.6705 -6.1606 -6.1602 -5.7927 -5.7918 -3.7118 -3.7079 -3.1480 -3.1471 -2.2934 -2.2413 -2.2383 -2.1816 -1.9133 -1.8868 -1.8781 -1.8432 -1.7689 -1.7021 -1.6670 -1.6451 -1.6068 -1.5859 -1.5751 -1.5295 -1.4655 -1.4290 -1.3475 -1.3216 -1.2474 -1.2444 -1.2198 -1.2102 -1.1584 -1.1304 -1.0766 -1.0595 -1.0047 -0.9950 -0.9706 -0.9676 -0.9487 -0.9263 -0.9198 -0.9041 -0.7410 -0.7259 -0.6856 -0.6623 -0.4551 -0.4165 -0.0610 -0.0308 2.0164 2.0245 2.2984 2.3016 2.4429 2.4448 2.6267 2.6331 2.6433 2.6654 3.2791 3.3087 3.4888 3.5242 3.5974 3.6153 3.7834 3.7968 4.0620 4.1159 4.3477 4.3700 4.4780 4.4990 4.9171 4.9293 5.0591 5.0687 5.4118 5.4261 5.5354 5.5562 6.0851 6.0917 6.4963 6.5134 8.0503 8.0510 8.4988 8.5063 9.2529 9.2671 9.2712 9.2713 10.1512 10.1759 10.4826 10.4873 10.7836 10.7990 10.8677 10.8821 11.3027 11.3123 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 0.2517-0.0342 ( 10947 PWs) bands (ev): -7.7341 -7.7340 -7.6365 -7.6365 -6.2756 -6.2753 -5.4864 -5.4836 -4.0618 -4.0521 -2.9487 -2.9334 -2.4749 -2.3939 -2.2846 -2.2360 -1.9548 -1.9104 -1.8476 -1.7992 -1.7891 -1.7274 -1.7003 -1.6879 -1.6525 -1.6270 -1.5991 -1.5341 -1.5014 -1.4664 -1.3758 -1.3184 -1.2676 -1.2465 -1.2073 -1.1777 -1.1377 -1.1132 -1.1023 -1.0653 -1.0461 -1.0281 -1.0113 -0.9845 -0.9705 -0.9487 -0.9365 -0.9289 -0.8507 -0.8063 -0.6896 -0.6652 -0.5256 -0.4436 0.3594 0.3714 1.5755 1.5795 1.8979 1.9060 2.4642 2.4827 2.7660 2.7946 2.8920 2.9127 3.2562 3.2679 3.4239 3.4966 3.7036 3.7919 3.9288 3.9915 4.3844 4.4638 4.5284 4.5706 4.7723 4.8219 5.0163 5.0863 5.2982 5.3425 5.5004 5.5393 5.7466 5.7760 5.9350 5.9547 6.4009 6.4236 8.2844 8.2976 8.7313 8.7382 9.0071 9.0157 9.6532 9.6673 10.0163 10.0321 10.1897 10.2043 10.4822 10.5032 10.8660 10.9009 10.9189 10.9329 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 0.2517 0.2392 ( 10949 PWs) bands (ev): -7.7128 -7.7127 -7.6531 -7.6531 -6.1318 -6.1311 -5.7699 -5.7689 -3.6792 -3.6713 -3.2680 -3.2639 -2.4408 -2.3260 -2.2660 -2.2383 -1.9308 -1.8964 -1.8613 -1.8292 -1.7497 -1.7368 -1.7174 -1.6831 -1.6423 -1.6147 -1.5750 -1.5211 -1.4970 -1.4595 -1.3831 -1.3268 -1.2726 -1.2298 -1.2132 -1.1967 -1.1730 -1.1120 -1.1006 -1.0839 -1.0328 -1.0203 -1.0057 -0.9816 -0.9673 -0.9575 -0.9331 -0.9173 -0.8219 -0.7860 -0.6866 -0.6773 -0.3721 -0.3346 -0.0317 -0.0064 1.9800 1.9851 2.0099 2.0171 2.4740 2.4969 2.6802 2.7013 3.0760 3.1036 3.1138 3.1504 3.4899 3.5456 3.7642 3.8011 4.0277 4.0610 4.2229 4.2469 4.4453 4.4714 4.7216 4.7537 4.8539 4.8921 5.1144 5.1565 5.4473 5.5028 5.7039 5.7181 6.1061 6.1194 6.4535 6.4725 8.1559 8.1669 8.5549 8.5635 9.1043 9.1261 9.5804 9.5992 9.9784 9.9902 10.2165 10.2291 10.6892 10.7061 10.7631 10.7694 11.1990 11.2251 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 0.2517-0.3076 ( 10951 PWs) bands (ev): -7.7009 -7.7009 -7.6630 -7.6629 -6.1412 -6.1408 -5.7626 -5.7609 -3.7805 -3.7735 -3.1222 -3.1139 -2.4378 -2.3632 -2.2722 -2.2535 -1.9465 -1.9075 -1.8596 -1.8112 -1.7577 -1.7236 -1.7028 -1.6710 -1.6536 -1.6083 -1.5835 -1.5321 -1.4671 -1.4426 -1.3968 -1.3377 -1.2657 -1.2275 -1.2145 -1.1878 -1.1687 -1.1408 -1.1077 -1.0657 -1.0342 -1.0182 -0.9988 -0.9820 -0.9726 -0.9520 -0.9382 -0.9207 -0.8356 -0.8094 -0.6829 -0.6684 -0.4615 -0.4075 0.0957 0.1086 1.7954 1.8047 2.0522 2.0580 2.3963 2.4220 2.7960 2.8216 3.0996 3.1174 3.1510 3.1666 3.5043 3.5534 3.6581 3.6772 3.9183 3.9551 4.1551 4.2455 4.4463 4.4807 4.8119 4.8303 4.9852 5.0158 5.2361 5.2767 5.4627 5.5066 5.6965 5.7234 6.0275 6.0462 6.5600 6.5654 8.0830 8.0973 8.5803 8.5923 8.9761 8.9926 9.4563 9.4819 10.0237 10.0315 10.4845 10.4965 10.6229 10.6447 10.8225 10.8392 11.0748 11.0909 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 = 0.0000-0.5035 0.0684 ( 10958 PWs) bands (ev): -7.6939 -7.6939 -7.6342 -7.6342 -6.2567 -6.2567 -5.4688 -5.4688 -4.0432 -4.0432 -3.0105 -3.0105 -2.5536 -2.5536 -2.3173 -2.3173 -1.9419 -1.9419 -1.8110 -1.8110 -1.7619 -1.7619 -1.7004 -1.7004 -1.6719 -1.6719 -1.5778 -1.5778 -1.4884 -1.4884 -1.3835 -1.3835 -1.2460 -1.2460 -1.2008 -1.2008 -1.1221 -1.1221 -1.1054 -1.1054 -1.0384 -1.0384 -1.0169 -1.0169 -0.9723 -0.9723 -0.9504 -0.9504 -0.8489 -0.8489 -0.6859 -0.6859 -0.4554 -0.4554 0.3433 0.3433 1.4267 1.4267 1.7440 1.7440 2.5735 2.5735 2.7063 2.7063 3.0103 3.0103 3.3151 3.3151 3.6664 3.6664 4.0226 4.0226 4.2033 4.2033 4.3605 4.3605 4.7022 4.7022 4.9153 4.9153 5.3389 5.3389 5.4293 5.4293 5.5312 5.5312 5.7747 5.7747 5.9781 5.9781 6.6952 6.6952 8.2599 8.2599 8.5802 8.5802 9.0050 9.0050 9.3893 9.3893 9.6615 9.6615 10.3438 10.3438 10.4210 10.4210 10.7255 10.7255 11.1710 11.1711 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 = 0.0000-0.5035 0.3418 ( 10966 PWs) bands (ev): -7.6790 -7.6789 -7.6461 -7.6460 -6.1111 -6.1108 -5.7383 -5.7377 -3.7641 -3.7601 -3.2231 -3.2182 -2.5411 -2.5326 -2.3056 -2.2954 -1.9189 -1.9013 -1.8453 -1.8350 -1.7664 -1.7432 -1.7102 -1.7016 -1.6695 -1.6408 -1.5962 -1.5481 -1.4993 -1.4680 -1.4095 -1.3892 -1.2604 -1.2129 -1.2004 -1.1849 -1.1567 -1.1379 -1.1160 -1.1010 -1.0541 -1.0474 -1.0222 -1.0023 -0.9975 -0.9728 -0.9521 -0.9346 -0.8416 -0.8255 -0.6938 -0.6823 -0.3865 -0.3742 0.0955 0.1045 1.7394 1.7445 1.8277 1.8336 2.4965 2.5073 2.7801 2.8087 3.2077 3.2348 3.4064 3.4145 3.5090 3.5300 3.7617 3.8054 4.2278 4.2447 4.3367 4.3785 4.6121 4.6585 4.7449 4.8032 5.0376 5.0767 5.3370 5.3691 5.6615 5.6794 5.7804 5.8075 6.0656 6.0954 6.4974 6.5144 8.3571 8.3683 8.6256 8.6339 8.9685 8.9728 9.4700 9.4962 9.7111 9.7176 10.1745 10.1843 10.3920 10.4048 10.6165 10.6500 11.0198 11.0347 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 0.0296-0.0342 ( 10947 PWs) bands (ev): -7.7341 -7.7340 -7.6365 -7.6365 -6.2756 -6.2753 -5.4864 -5.4836 -4.0618 -4.0521 -2.9487 -2.9334 -2.4749 -2.3939 -2.2846 -2.2360 -1.9548 -1.9103 -1.8476 -1.7992 -1.7891 -1.7274 -1.7003 -1.6879 -1.6525 -1.6270 -1.5991 -1.5341 -1.5014 -1.4664 -1.3758 -1.3184 -1.2676 -1.2465 -1.2073 -1.1777 -1.1376 -1.1132 -1.1023 -1.0653 -1.0461 -1.0281 -1.0113 -0.9845 -0.9705 -0.9487 -0.9365 -0.9289 -0.8507 -0.8063 -0.6896 -0.6652 -0.5256 -0.4436 0.3594 0.3714 1.5755 1.5795 1.8979 1.9060 2.4642 2.4827 2.7660 2.7946 2.8920 2.9127 3.2562 3.2679 3.4239 3.4966 3.7036 3.7919 3.9288 3.9915 4.3844 4.4638 4.5284 4.5706 4.7723 4.8219 5.0163 5.0863 5.2982 5.3425 5.5004 5.5393 5.7466 5.7760 5.9349 5.9547 6.4009 6.4236 8.2844 8.2976 8.7313 8.7382 9.0071 9.0157 9.6532 9.6673 10.0163 10.0321 10.1897 10.2043 10.4822 10.5032 10.8660 10.9009 10.9189 10.9329 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 0.0296 0.2392 ( 10949 PWs) bands (ev): -7.7128 -7.7127 -7.6531 -7.6531 -6.1318 -6.1311 -5.7699 -5.7689 -3.6792 -3.6713 -3.2680 -3.2639 -2.4408 -2.3260 -2.2660 -2.2383 -1.9308 -1.8964 -1.8612 -1.8292 -1.7497 -1.7368 -1.7174 -1.6831 -1.6423 -1.6147 -1.5750 -1.5211 -1.4970 -1.4595 -1.3831 -1.3268 -1.2726 -1.2298 -1.2132 -1.1967 -1.1730 -1.1120 -1.1006 -1.0839 -1.0327 -1.0203 -1.0057 -0.9816 -0.9673 -0.9575 -0.9331 -0.9173 -0.8219 -0.7860 -0.6866 -0.6773 -0.3721 -0.3346 -0.0317 -0.0064 1.9800 1.9851 2.0099 2.0171 2.4740 2.4969 2.6802 2.7013 3.0761 3.1036 3.1138 3.1504 3.4899 3.5456 3.7642 3.8011 4.0277 4.0610 4.2229 4.2469 4.4453 4.4714 4.7216 4.7537 4.8539 4.8921 5.1144 5.1564 5.4473 5.5028 5.7039 5.7181 6.1061 6.1194 6.4535 6.4725 8.1559 8.1669 8.5549 8.5635 9.1043 9.1261 9.5804 9.5992 9.9784 9.9902 10.2165 10.2291 10.6892 10.7061 10.7631 10.7694 11.1990 11.2251 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 0.0296-0.3076 ( 10951 PWs) bands (ev): -7.7009 -7.7009 -7.6630 -7.6629 -6.1412 -6.1408 -5.7626 -5.7609 -3.7805 -3.7735 -3.1222 -3.1139 -2.4378 -2.3632 -2.2722 -2.2535 -1.9465 -1.9075 -1.8596 -1.8112 -1.7577 -1.7236 -1.7028 -1.6711 -1.6536 -1.6083 -1.5835 -1.5321 -1.4671 -1.4426 -1.3968 -1.3377 -1.2657 -1.2275 -1.2144 -1.1878 -1.1687 -1.1408 -1.1077 -1.0657 -1.0342 -1.0182 -0.9988 -0.9820 -0.9726 -0.9520 -0.9382 -0.9207 -0.8356 -0.8094 -0.6829 -0.6684 -0.4615 -0.4075 0.0957 0.1086 1.7954 1.8047 2.0522 2.0580 2.3963 2.4220 2.7960 2.8216 3.0996 3.1174 3.1510 3.1666 3.5043 3.5534 3.6581 3.6772 3.9183 3.9551 4.1551 4.2455 4.4463 4.4807 4.8119 4.8303 4.9852 5.0158 5.2361 5.2767 5.4627 5.5066 5.6965 5.7234 6.0275 6.0462 6.5600 6.5654 8.0830 8.0973 8.5803 8.5923 8.9761 8.9926 9.4563 9.4819 10.0237 10.0315 10.4845 10.4965 10.6229 10.6447 10.8225 10.8392 11.0748 11.0909 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 0.2813-0.0684 ( 10962 PWs) bands (ev): -7.7036 -7.7035 -7.6275 -7.6274 -6.2462 -6.2459 -5.4749 -5.4704 -4.0467 -4.0305 -3.0450 -3.0417 -2.5047 -2.4731 -2.4004 -2.3447 -1.9188 -1.9122 -1.8448 -1.7988 -1.7700 -1.7582 -1.7154 -1.7133 -1.6609 -1.6348 -1.5909 -1.5738 -1.5250 -1.4749 -1.3508 -1.3472 -1.2712 -1.2602 -1.2281 -1.1745 -1.1532 -1.1400 -1.0979 -1.0689 -1.0688 -1.0255 -1.0132 -1.0063 -0.9793 -0.9548 -0.9442 -0.9238 -0.8800 -0.8052 -0.7548 -0.7440 -0.4846 -0.4188 0.3363 0.3518 1.2132 1.2157 2.0662 2.0775 2.4956 2.5044 2.7908 2.8025 3.0256 3.0385 3.4472 3.4724 3.5591 3.6035 4.1086 4.2250 4.2842 4.2885 4.3299 4.4912 4.5726 4.5932 4.8713 4.8955 4.9354 4.9442 5.3360 5.3927 5.4436 5.4490 5.7826 5.8167 5.8629 5.8721 6.7216 6.7390 8.5719 8.5883 8.7515 8.7624 9.0422 9.0437 9.4474 9.4886 9.6250 9.6275 10.0599 10.0716 10.3459 10.3471 10.6769 10.6876 10.9085 10.9171 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 0.2813 0.2050 ( 10979 PWs) bands (ev): -7.6909 -7.6908 -7.6381 -7.6381 -6.1005 -6.0997 -5.7406 -5.7391 -3.6435 -3.6296 -3.3934 -3.3927 -2.4822 -2.4432 -2.3710 -2.3317 -1.9089 -1.8911 -1.8558 -1.8299 -1.7554 -1.7274 -1.7101 -1.7048 -1.6494 -1.6484 -1.6093 -1.5682 -1.5134 -1.4983 -1.3556 -1.3548 -1.2899 -1.2569 -1.1994 -1.1816 -1.1446 -1.1123 -1.1098 -1.0857 -1.0562 -1.0345 -1.0150 -1.0087 -0.9930 -0.9814 -0.9568 -0.9243 -0.8915 -0.8519 -0.7505 -0.7337 -0.2442 -0.2253 -0.1056 -0.0815 1.6505 1.6517 2.1539 2.1579 2.4533 2.4604 2.9281 2.9411 3.2064 3.2124 3.3873 3.3920 3.6711 3.6842 3.9833 4.0222 4.0442 4.0528 4.3950 4.4752 4.5838 4.6051 4.7152 4.7187 5.0112 5.0431 5.2901 5.3345 5.4028 5.4215 5.6979 5.7058 5.7670 5.7976 6.4203 6.4559 8.4630 8.4672 8.6919 8.7026 9.3569 9.3782 9.6042 9.6112 9.8270 9.8285 10.0349 10.0509 10.3401 10.3484 10.7657 10.7711 10.9155 10.9212 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 0.2813-0.3418 ( 10980 PWs) bands (ev): -7.6750 -7.6750 -7.6517 -7.6516 -6.1056 -6.1053 -5.7353 -5.7330 -3.8383 -3.8293 -3.1369 -3.1282 -2.4665 -2.4568 -2.3888 -2.3726 -1.9438 -1.8935 -1.8472 -1.8110 -1.7449 -1.7376 -1.7187 -1.7089 -1.6658 -1.6396 -1.6173 -1.5695 -1.5064 -1.4745 -1.3756 -1.3675 -1.2723 -1.2403 -1.1942 -1.1903 -1.1739 -1.1428 -1.1232 -1.0694 -1.0650 -1.0400 -1.0300 -1.0039 -0.9876 -0.9801 -0.9476 -0.9377 -0.8343 -0.8163 -0.7589 -0.7316 -0.5604 -0.5101 0.3545 0.3681 1.5322 1.5380 2.1531 2.1738 2.5292 2.5410 2.5950 2.6057 3.1748 3.1851 3.4436 3.5206 3.5456 3.5719 3.9293 3.9650 4.1049 4.1642 4.3048 4.3350 4.4410 4.4588 4.7636 4.7907 4.9313 4.9447 5.3729 5.3993 5.5899 5.6335 5.7805 5.7920 6.0605 6.0965 6.6484 6.6568 8.1053 8.1149 8.6359 8.6387 9.1400 9.1452 9.5490 9.5612 10.0509 10.0594 10.1795 10.2002 10.4199 10.4246 10.7770 10.8080 11.0852 11.0940 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 = 0.2500-0.4739 0.0342 ( 10962 PWs) bands (ev): -7.6752 -7.6752 -7.6229 -7.6228 -6.2040 -6.2037 -5.4586 -5.4559 -4.0227 -4.0135 -3.1095 -3.0975 -2.6287 -2.6038 -2.4546 -2.3929 -1.9581 -1.9009 -1.8334 -1.8218 -1.7980 -1.7778 -1.7299 -1.7117 -1.6858 -1.6701 -1.6366 -1.5479 -1.5282 -1.4738 -1.3925 -1.3490 -1.2975 -1.2481 -1.2107 -1.1993 -1.1738 -1.1482 -1.1022 -1.0903 -1.0763 -1.0536 -1.0427 -1.0177 -0.9899 -0.9639 -0.9552 -0.9391 -0.9119 -0.8569 -0.7456 -0.7367 -0.5326 -0.4773 0.5095 0.5279 1.1064 1.1186 1.9672 1.9797 2.3771 2.4033 2.4583 2.4754 3.3846 3.4116 3.6752 3.6935 3.8534 3.8764 3.9629 3.9888 4.2483 4.3093 4.4935 4.5525 4.8189 4.8648 5.0522 5.1134 5.3397 5.4038 5.5312 5.5626 5.6711 5.6831 5.8267 5.8396 6.0496 6.0546 6.7322 6.7521 8.3160 8.3304 8.6041 8.6211 9.1137 9.1345 9.2318 9.2511 9.5380 9.5646 9.9488 9.9654 10.2198 10.2362 10.4889 10.4949 10.7288 10.7411 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 = 0.2500-0.4739 0.3076 ( 10975 PWs) bands (ev): -7.6634 -7.6633 -7.6326 -7.6325 -6.0645 -6.0640 -5.7055 -5.7043 -3.7197 -3.7115 -3.3661 -3.3591 -2.5746 -2.5649 -2.4462 -2.3729 -1.9326 -1.8809 -1.8500 -1.8338 -1.7866 -1.7561 -1.7413 -1.7232 -1.6941 -1.6863 -1.6010 -1.5666 -1.5257 -1.4917 -1.4093 -1.3407 -1.3013 -1.2380 -1.2065 -1.1790 -1.1647 -1.1369 -1.1131 -1.0957 -1.0813 -1.0690 -1.0451 -1.0393 -1.0191 -0.9789 -0.9702 -0.9370 -0.8799 -0.8674 -0.7886 -0.7537 -0.2158 -0.1919 -0.1280 -0.0878 1.4761 1.4842 2.1214 2.1283 2.3662 2.3769 3.0135 3.0306 3.1631 3.1787 3.6914 3.7076 3.8175 3.8330 4.0454 4.0881 4.2162 4.2946 4.4232 4.4742 4.6800 4.7256 4.8164 4.8441 5.0733 5.0959 5.4294 5.4839 5.6654 5.7205 5.9153 5.9532 6.0038 6.0390 6.5561 6.5650 8.3541 8.3642 8.7160 8.7355 8.9750 9.0045 9.4271 9.4413 9.7145 9.7297 9.9225 9.9336 10.2496 10.2665 10.6540 10.6604 10.8337 10.8660 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 = 0.2500-0.4739-0.2392 ( 10968 PWs) bands (ev): -7.6599 -7.6598 -7.6358 -7.6358 -6.0597 -6.0593 -5.7077 -5.7062 -3.8050 -3.7996 -3.2580 -3.2492 -2.5735 -2.5605 -2.4682 -2.3856 -1.9331 -1.8885 -1.8574 -1.8314 -1.8099 -1.7713 -1.7350 -1.7330 -1.6803 -1.6657 -1.6216 -1.6011 -1.5107 -1.4746 -1.4015 -1.3332 -1.3007 -1.2279 -1.2099 -1.1900 -1.1736 -1.1439 -1.1323 -1.1073 -1.0861 -1.0646 -1.0498 -1.0249 -1.0074 -0.9832 -0.9556 -0.9449 -0.8412 -0.8208 -0.7879 -0.7675 -0.5292 -0.4788 0.3230 0.3381 1.4608 1.4748 2.0394 2.0476 2.4394 2.4495 2.7257 2.7450 3.2807 3.2949 3.5047 3.5177 3.6590 3.6900 4.0207 4.1073 4.2415 4.3303 4.4645 4.4971 4.7491 4.8450 4.9665 4.9953 5.0676 5.1927 5.4834 5.5525 5.6702 5.7099 5.8926 5.9259 5.9996 6.0150 6.6927 6.7220 8.2873 8.3040 8.6658 8.6755 8.9698 8.9895 9.4121 9.4371 9.6293 9.6545 9.9083 9.9227 10.1681 10.1827 10.7150 10.7337 10.8373 10.8553 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 = 0.2500-0.2222 0.0000 ( 10965 PWs) bands (ev): -7.7090 -7.7089 -7.6293 -7.6293 -6.2358 -6.2353 -5.4706 -5.4673 -4.0355 -4.0253 -3.0275 -2.9999 -2.5798 -2.5166 -2.3322 -2.2901 -1.9843 -1.8912 -1.8670 -1.8248 -1.7933 -1.7640 -1.7250 -1.6986 -1.6832 -1.6701 -1.6099 -1.5576 -1.4909 -1.4265 -1.3963 -1.3166 -1.3125 -1.2447 -1.1911 -1.1860 -1.1696 -1.1316 -1.1094 -1.0879 -1.0759 -1.0460 -1.0202 -1.0113 -0.9820 -0.9603 -0.9514 -0.9332 -0.9265 -0.8719 -0.7016 -0.6814 -0.5717 -0.4630 0.5873 0.6036 1.3743 1.3936 2.0364 2.0489 2.2971 2.3184 2.4073 2.4165 2.8818 2.8855 3.3091 3.3367 3.7017 3.7114 4.0539 4.0904 4.3030 4.3345 4.4939 4.5928 4.7930 4.8805 4.9313 4.9723 5.0185 5.1211 5.4622 5.4987 5.6702 5.6801 5.7867 5.7987 6.1522 6.1824 6.4705 6.5129 7.9224 7.9278 8.8566 8.8721 8.9490 8.9563 9.5139 9.5400 9.9140 9.9325 10.0649 10.0890 10.2758 10.2773 10.4809 10.5154 10.9507 10.9641 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 = 0.2500-0.2222 0.2734 ( 10964 PWs) bands (ev): -7.6866 -7.6865 -7.6468 -7.6467 -6.0978 -6.0972 -5.7363 -5.7346 -3.7324 -3.7253 -3.2617 -3.2506 -2.4878 -2.4490 -2.3380 -2.3039 -1.9566 -1.9078 -1.8573 -1.8356 -1.7884 -1.7574 -1.7315 -1.7122 -1.6696 -1.6353 -1.6093 -1.5557 -1.4966 -1.4505 -1.3871 -1.3353 -1.2719 -1.2410 -1.2023 -1.1909 -1.1726 -1.1477 -1.1071 -1.0967 -1.0678 -1.0552 -1.0398 -1.0069 -0.9895 -0.9704 -0.9447 -0.9287 -0.8554 -0.8251 -0.7650 -0.7405 -0.4021 -0.3404 0.1041 0.1286 1.6578 1.6748 2.0536 2.0714 2.3996 2.4119 2.7352 2.7558 3.0235 3.0459 3.3801 3.4180 3.6650 3.6818 3.8330 3.8499 4.2927 4.3207 4.3432 4.4338 4.5748 4.6661 4.8526 4.8643 5.0518 5.1210 5.3471 5.4162 5.4792 5.5107 5.8071 5.8404 6.1421 6.1476 6.5883 6.5919 8.1619 8.1692 8.5596 8.5752 8.9707 8.9882 9.4352 9.4498 9.8469 9.8548 10.1026 10.1152 10.3417 10.3544 10.6188 10.6327 11.1174 11.1401 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 = 0.2500-0.2222-0.2734 ( 10964 PWs) bands (ev): -7.6866 -7.6865 -7.6468 -7.6467 -6.0978 -6.0972 -5.7363 -5.7346 -3.7324 -3.7253 -3.2617 -3.2506 -2.4878 -2.4490 -2.3380 -2.3039 -1.9566 -1.9078 -1.8573 -1.8356 -1.7884 -1.7574 -1.7315 -1.7122 -1.6696 -1.6353 -1.6093 -1.5557 -1.4966 -1.4505 -1.3871 -1.3353 -1.2719 -1.2410 -1.2023 -1.1909 -1.1726 -1.1477 -1.1071 -1.0967 -1.0678 -1.0552 -1.0398 -1.0069 -0.9895 -0.9704 -0.9447 -0.9287 -0.8554 -0.8251 -0.7650 -0.7405 -0.4021 -0.3404 0.1041 0.1286 1.6578 1.6748 2.0536 2.0714 2.3996 2.4119 2.7352 2.7558 3.0235 3.0459 3.3801 3.4180 3.6650 3.6818 3.8330 3.8499 4.2927 4.3208 4.3432 4.4338 4.5747 4.6661 4.8526 4.8643 5.0518 5.1210 5.3471 5.4162 5.4792 5.5107 5.8071 5.8404 6.1421 6.1476 6.5883 6.5919 8.1619 8.1692 8.5596 8.5752 8.9707 8.9882 9.4352 9.4498 9.8469 9.8548 10.1026 10.1152 10.3417 10.3544 10.6188 10.6327 11.1174 11.1401 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 =-0.5000-0.0591 0.0684 ( 10958 PWs) bands (ev): -7.6939 -7.6939 -7.6342 -7.6342 -6.2567 -6.2567 -5.4688 -5.4688 -4.0432 -4.0432 -3.0105 -3.0105 -2.5536 -2.5536 -2.3173 -2.3173 -1.9419 -1.9419 -1.8109 -1.8109 -1.7619 -1.7619 -1.7004 -1.7004 -1.6719 -1.6719 -1.5778 -1.5778 -1.4884 -1.4884 -1.3835 -1.3835 -1.2460 -1.2460 -1.2008 -1.2008 -1.1221 -1.1221 -1.1054 -1.1054 -1.0384 -1.0384 -1.0169 -1.0169 -0.9723 -0.9723 -0.9504 -0.9504 -0.8489 -0.8489 -0.6859 -0.6859 -0.4554 -0.4554 0.3433 0.3433 1.4267 1.4267 1.7440 1.7440 2.5735 2.5735 2.7063 2.7063 3.0103 3.0103 3.3151 3.3151 3.6664 3.6664 4.0227 4.0227 4.2033 4.2033 4.3605 4.3605 4.7022 4.7022 4.9153 4.9153 5.3389 5.3389 5.4293 5.4293 5.5312 5.5312 5.7747 5.7747 5.9781 5.9781 6.6952 6.6952 8.2599 8.2599 8.5802 8.5802 9.0050 9.0050 9.3893 9.3893 9.6615 9.6615 10.3438 10.3438 10.4210 10.4210 10.7255 10.7255 11.1697 11.1712 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 =-0.5000-0.0591 0.3418 ( 10966 PWs) bands (ev): -7.6790 -7.6789 -7.6461 -7.6460 -6.1111 -6.1108 -5.7383 -5.7377 -3.7641 -3.7601 -3.2231 -3.2182 -2.5411 -2.5326 -2.3056 -2.2954 -1.9189 -1.9013 -1.8453 -1.8350 -1.7664 -1.7432 -1.7102 -1.7016 -1.6695 -1.6408 -1.5962 -1.5481 -1.4993 -1.4680 -1.4095 -1.3892 -1.2604 -1.2129 -1.2004 -1.1848 -1.1567 -1.1379 -1.1160 -1.1010 -1.0541 -1.0474 -1.0222 -1.0023 -0.9975 -0.9728 -0.9521 -0.9346 -0.8416 -0.8255 -0.6938 -0.6823 -0.3865 -0.3742 0.0955 0.1045 1.7394 1.7445 1.8277 1.8336 2.4965 2.5073 2.7801 2.8087 3.2077 3.2348 3.4064 3.4145 3.5090 3.5300 3.7617 3.8054 4.2278 4.2447 4.3367 4.3785 4.6121 4.6585 4.7449 4.8032 5.0376 5.0767 5.3370 5.3691 5.6615 5.6794 5.7804 5.8075 6.0656 6.0954 6.4974 6.5144 8.3571 8.3683 8.6256 8.6339 8.9685 8.9728 9.4700 9.4962 9.7111 9.7176 10.1745 10.1843 10.3920 10.4048 10.6165 10.6500 11.0198 11.0346 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 0.1926 0.0342 ( 10962 PWs) bands (ev): -7.6752 -7.6752 -7.6229 -7.6228 -6.2040 -6.2037 -5.4586 -5.4559 -4.0227 -4.0135 -3.1095 -3.0975 -2.6287 -2.6038 -2.4546 -2.3929 -1.9581 -1.9008 -1.8334 -1.8218 -1.7980 -1.7778 -1.7299 -1.7117 -1.6858 -1.6701 -1.6366 -1.5479 -1.5282 -1.4738 -1.3925 -1.3490 -1.2975 -1.2481 -1.2107 -1.1993 -1.1738 -1.1482 -1.1022 -1.0903 -1.0763 -1.0536 -1.0427 -1.0177 -0.9899 -0.9639 -0.9552 -0.9391 -0.9119 -0.8569 -0.7456 -0.7367 -0.5326 -0.4773 0.5095 0.5279 1.1064 1.1186 1.9672 1.9797 2.3771 2.4034 2.4583 2.4754 3.3846 3.4116 3.6752 3.6935 3.8534 3.8764 3.9629 3.9888 4.2483 4.3093 4.4935 4.5525 4.8189 4.8648 5.0522 5.1134 5.3397 5.4038 5.5312 5.5626 5.6711 5.6831 5.8267 5.8396 6.0496 6.0546 6.7322 6.7521 8.3160 8.3304 8.6041 8.6211 9.1137 9.1345 9.2318 9.2511 9.5380 9.5646 9.9488 9.9654 10.2198 10.2362 10.4889 10.4949 10.7288 10.7411 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 0.1926 0.3076 ( 10975 PWs) bands (ev): -7.6634 -7.6633 -7.6326 -7.6325 -6.0645 -6.0640 -5.7055 -5.7043 -3.7197 -3.7115 -3.3661 -3.3591 -2.5746 -2.5649 -2.4462 -2.3729 -1.9326 -1.8809 -1.8500 -1.8338 -1.7866 -1.7561 -1.7413 -1.7232 -1.6941 -1.6863 -1.6010 -1.5666 -1.5257 -1.4917 -1.4093 -1.3406 -1.3013 -1.2380 -1.2065 -1.1790 -1.1647 -1.1369 -1.1131 -1.0957 -1.0813 -1.0690 -1.0451 -1.0393 -1.0191 -0.9790 -0.9702 -0.9370 -0.8799 -0.8674 -0.7886 -0.7537 -0.2158 -0.1919 -0.1280 -0.0878 1.4761 1.4842 2.1214 2.1283 2.3662 2.3769 3.0135 3.0306 3.1631 3.1787 3.6914 3.7076 3.8175 3.8330 4.0454 4.0881 4.2162 4.2946 4.4232 4.4742 4.6800 4.7256 4.8164 4.8441 5.0734 5.0959 5.4294 5.4839 5.6654 5.7205 5.9153 5.9532 6.0038 6.0390 6.5561 6.5650 8.3541 8.3642 8.7160 8.7355 8.9750 9.0045 9.4271 9.4413 9.7145 9.7297 9.9225 9.9336 10.2496 10.2665 10.6540 10.6604 10.8337 10.8660 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 0.1926-0.2392 ( 10968 PWs) bands (ev): -7.6599 -7.6598 -7.6358 -7.6358 -6.0597 -6.0593 -5.7077 -5.7062 -3.8050 -3.7996 -3.2580 -3.2492 -2.5736 -2.5605 -2.4682 -2.3856 -1.9331 -1.8885 -1.8573 -1.8314 -1.8099 -1.7713 -1.7350 -1.7330 -1.6803 -1.6657 -1.6215 -1.6011 -1.5107 -1.4746 -1.4015 -1.3332 -1.3007 -1.2278 -1.2099 -1.1900 -1.1735 -1.1439 -1.1323 -1.1073 -1.0861 -1.0646 -1.0498 -1.0249 -1.0074 -0.9832 -0.9556 -0.9449 -0.8412 -0.8208 -0.7879 -0.7675 -0.5292 -0.4788 0.3230 0.3381 1.4608 1.4748 2.0394 2.0476 2.4395 2.4495 2.7257 2.7450 3.2807 3.2949 3.5047 3.5177 3.6590 3.6900 4.0207 4.1073 4.2415 4.3303 4.4645 4.4971 4.7491 4.8450 4.9665 4.9953 5.0676 5.1927 5.4834 5.5525 5.6702 5.7099 5.8926 5.9259 5.9996 6.0150 6.6927 6.7220 8.2873 8.3040 8.6658 8.6755 8.9698 8.9895 9.4121 9.4371 9.6293 9.6545 9.9083 9.9227 10.1681 10.1827 10.7150 10.7337 10.8373 10.8553 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 =-0.5000-0.5626 0.1368 ( 10976 PWs) bands (ev): -7.6548 -7.6548 -7.6128 -7.6128 -6.1462 -6.1462 -5.4469 -5.4469 -4.0003 -4.0003 -3.1829 -3.1829 -2.7080 -2.7080 -2.5136 -2.5136 -1.9271 -1.9271 -1.8485 -1.8485 -1.8039 -1.8039 -1.7288 -1.7288 -1.7006 -1.7006 -1.5776 -1.5776 -1.5221 -1.5221 -1.3968 -1.3968 -1.2723 -1.2723 -1.2092 -1.2092 -1.1884 -1.1884 -1.1006 -1.1006 -1.0795 -1.0795 -1.0431 -1.0431 -0.9758 -0.9758 -0.9598 -0.9598 -0.8758 -0.8758 -0.7683 -0.7683 -0.5768 -0.5768 0.6207 0.6207 0.9771 0.9771 1.9007 1.9007 2.1230 2.1230 2.8959 2.8959 3.5273 3.5273 3.7779 3.7779 3.8423 3.8423 4.1540 4.1540 4.3454 4.3454 4.6248 4.6248 5.0559 5.0559 5.3816 5.3816 5.4990 5.4990 5.6243 5.6243 5.7664 5.7664 5.9644 5.9644 6.2553 6.2553 6.7216 6.7216 8.1538 8.1538 8.7544 8.7544 8.9614 8.9614 9.1370 9.1370 9.6418 9.6418 9.7639 9.7639 9.9933 9.9933 10.2746 10.2746 10.3899 10.3899 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 =-0.5000-0.5626 0.4102 ( 10992 PWs) bands (ev): -7.6436 -7.6436 -7.6225 -7.6225 -6.0092 -6.0091 -5.6732 -5.6728 -3.7734 -3.7682 -3.3839 -3.3785 -2.6273 -2.6203 -2.5381 -2.5324 -1.9170 -1.8865 -1.8753 -1.8471 -1.8096 -1.7847 -1.7659 -1.7548 -1.6956 -1.6949 -1.6360 -1.6301 -1.4795 -1.4541 -1.4221 -1.4099 -1.2627 -1.2363 -1.2241 -1.2081 -1.1869 -1.1430 -1.1424 -1.0995 -1.0982 -1.0873 -1.0652 -1.0457 -1.0202 -0.9884 -0.9722 -0.9538 -0.8586 -0.8519 -0.8262 -0.8097 -0.4158 -0.3794 0.0777 0.1077 1.3408 1.3498 2.1884 2.1910 2.5113 2.5167 2.8553 2.8584 3.3385 3.3416 3.7249 3.7395 3.8040 3.8046 4.1547 4.1612 4.4067 4.4374 4.4880 4.4934 4.9323 4.9638 5.0996 5.1202 5.3595 5.3839 5.5574 5.5588 5.7566 5.7909 5.8241 5.8473 6.2322 6.2463 6.7307 6.7557 8.3961 8.4041 8.5011 8.5018 8.8988 8.9016 9.3510 9.3601 9.7772 9.7774 9.8209 9.8225 10.2448 10.2605 10.2763 10.2920 10.3948 10.4006 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 7.1535 ev ! total energy = -545.52765463 Ry Harris-Foulkes estimate = -545.52765453 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.86818720 Ry hartree contribution = 133.26890862 Ry xc contribution = -135.11415112 Ry ewald contribution = -398.81422493 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cd2P3Br.save init_run : 24.61s CPU 34.76s WALL ( 1 calls) electrons : 634.72s CPU 643.94s WALL ( 1 calls) Called by init_run: wfcinit : 13.25s CPU 14.02s WALL ( 1 calls) potinit : 1.44s CPU 3.93s WALL ( 1 calls) Called by electrons: c_bands : 485.09s CPU 490.82s WALL ( 13 calls) sum_band : 113.36s CPU 114.52s WALL ( 13 calls) v_of_rho : 1.05s CPU 2.30s WALL ( 13 calls) v_h : 0.06s CPU 0.15s WALL ( 13 calls) v_xc : 0.99s CPU 1.74s WALL ( 13 calls) newd : 36.98s CPU 37.25s WALL ( 13 calls) mix_rho : 0.71s CPU 1.75s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.95s CPU 1.10s WALL ( 702 calls) cegterg : 465.60s CPU 471.12s WALL ( 338 calls) Called by sum_band: sum_band:bec : 7.50s CPU 7.60s WALL ( 338 calls) addusdens : 18.00s CPU 18.04s WALL ( 13 calls) Called by *egterg: h_psi : 250.09s CPU 252.37s WALL ( 1327 calls) s_psi : 39.22s CPU 39.45s WALL ( 1327 calls) g_psi : 0.40s CPU 0.41s WALL ( 963 calls) cdiaghg : 111.47s CPU 111.65s WALL ( 1275 calls) cegterg:over : 33.60s CPU 33.61s WALL ( 963 calls) cegterg:upda : 11.61s CPU 11.71s WALL ( 963 calls) cegterg:last : 5.88s CPU 5.92s WALL ( 338 calls) Called by h_psi: h_psi:vloc : 176.10s CPU 177.53s WALL ( 1327 calls) h_psi:vnl : 73.36s CPU 74.10s WALL ( 1327 calls) add_vuspsi : 31.47s CPU 32.26s WALL ( 1327 calls) General routines calbec : 56.80s CPU 56.75s WALL ( 1665 calls) fft : 2.10s CPU 3.95s WALL ( 397 calls) ffts : 0.09s CPU 0.52s WALL ( 104 calls) fftw : 187.86s CPU 188.40s WALL ( 475704 calls) interpolate : 0.50s CPU 0.94s WALL ( 104 calls) Parallel routines fft_scatter : 118.51s CPU 118.11s WALL ( 476205 calls) PWSCF : 11m14.06s CPU 12m14.98s WALL This run was terminated on: 2:16:41 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=