Program PWSCF v.5.1.1 starts on 20Dec2015 at 4:22:52 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 33 10 1511 1021 162 Max 44 34 11 1518 1038 165 Sum 2093 1617 481 72743 49509 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.5469 a.u. unit-cell volume = 1175.3432 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.546939 celldm(2)= 1.000376 celldm(3)= 1.001433 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000376 0.000000 ) a(3) = ( 0.000000 0.000000 1.001433 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.999624 -0.000000 ) b(3) = ( 0.000000 0.000000 0.998569 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5001881 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5001881 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2496422), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4992843), wk = 0.0156250 k( 4) = ( 0.0000000 0.2499060 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2499060 0.2496422), wk = 0.0625000 k( 6) = ( 0.0000000 0.2499060 -0.4992843), wk = 0.0312500 k( 7) = ( 0.0000000 -0.4998119 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.4998119 0.2496422), wk = 0.0312500 k( 9) = ( 0.0000000 -0.4998119 -0.4992843), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2496422), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.4992843), wk = 0.0312500 k( 13) = ( 0.2500000 0.2499060 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2499060 0.2496422), wk = 0.1250000 k( 15) = ( 0.2500000 0.2499060 -0.4992843), wk = 0.0625000 k( 16) = ( 0.2500000 -0.4998119 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4998119 0.2496422), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4998119 -0.4992843), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2496422), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.4992843), wk = 0.0156250 k( 22) = ( -0.5000000 0.2499060 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2499060 0.2496422), wk = 0.0625000 k( 24) = ( -0.5000000 0.2499060 -0.4992843), wk = 0.0312500 k( 25) = ( -0.5000000 -0.4998119 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.4998119 0.2496422), wk = 0.0312500 k( 27) = ( -0.5000000 -0.4998119 -0.4992843), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 72743 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.69 Mb ( 137, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1513) G-vector shells 0.01 Mb ( 778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.96 Mb ( 328, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99783, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 61.0 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 83.8 secs total energy = -469.28483991 Ry Harris-Foulkes estimate = -470.81984924 Ry estimated scf accuracy < 3.26834783 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.9 total cpu time spent up to now is 109.7 secs total energy = -469.49458318 Ry Harris-Foulkes estimate = -471.65094428 Ry estimated scf accuracy < 11.97024466 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 2.9 total cpu time spent up to now is 132.2 secs total energy = -470.48838596 Ry Harris-Foulkes estimate = -470.52820435 Ry estimated scf accuracy < 0.51757651 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 152.0 secs total energy = -470.49217210 Ry Harris-Foulkes estimate = -470.53088738 Ry estimated scf accuracy < 0.19897702 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 173.0 secs total energy = -470.50395555 Ry Harris-Foulkes estimate = -470.51185828 Ry estimated scf accuracy < 0.02927071 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 2.7 total cpu time spent up to now is 193.7 secs total energy = -470.50660930 Ry Harris-Foulkes estimate = -470.50745891 Ry estimated scf accuracy < 0.00753823 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 3.0 total cpu time spent up to now is 216.8 secs total energy = -470.50710775 Ry Harris-Foulkes estimate = -470.50771132 Ry estimated scf accuracy < 0.01042500 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 1.9 total cpu time spent up to now is 234.1 secs total energy = -470.50723032 Ry Harris-Foulkes estimate = -470.50752160 Ry estimated scf accuracy < 0.00146120 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.4 total cpu time spent up to now is 254.0 secs total energy = -470.50738249 Ry Harris-Foulkes estimate = -470.50739393 Ry estimated scf accuracy < 0.00020085 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 273.3 secs total energy = -470.50737872 Ry Harris-Foulkes estimate = -470.50740330 Ry estimated scf accuracy < 0.00009544 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.8 total cpu time spent up to now is 290.3 secs total energy = -470.50738823 Ry Harris-Foulkes estimate = -470.50738983 Ry estimated scf accuracy < 0.00001056 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.1 total cpu time spent up to now is 309.0 secs total energy = -470.50738924 Ry Harris-Foulkes estimate = -470.50738948 Ry estimated scf accuracy < 0.00000171 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 331.8 secs total energy = -470.50738930 Ry Harris-Foulkes estimate = -470.50738961 Ry estimated scf accuracy < 0.00000446 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 350.4 secs total energy = -470.50738938 Ry Harris-Foulkes estimate = -470.50738947 Ry estimated scf accuracy < 0.00000028 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 2.3 total cpu time spent up to now is 372.6 secs total energy = -470.50738945 Ry Harris-Foulkes estimate = -470.50738948 Ry estimated scf accuracy < 0.00000031 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 388.2 secs total energy = -470.50738943 Ry Harris-Foulkes estimate = -470.50738945 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-11, avg # of iterations = 2.6 total cpu time spent up to now is 411.3 secs total energy = -470.50738944 Ry Harris-Foulkes estimate = -470.50738946 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-11, avg # of iterations = 2.0 total cpu time spent up to now is 428.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6187 PWs) bands (ev): -5.1962 -5.1962 -3.1374 -3.1374 -3.1320 -3.1320 -3.0191 -3.0191 -0.5210 -0.5210 -0.1251 -0.1251 -0.1142 -0.1142 1.4160 1.4160 4.7679 4.7679 4.8102 4.8102 4.8261 4.8261 5.2248 5.2248 5.2611 5.2611 5.3393 5.3393 5.6181 5.6181 6.0201 6.0201 6.0816 6.0816 6.2470 6.2470 6.7423 6.7423 7.0029 7.0029 7.0504 7.0504 7.1793 7.1793 7.2772 7.2772 7.4885 7.4885 7.5763 7.5763 8.9772 8.9772 9.0116 9.0116 9.0312 9.0312 9.1071 9.1071 9.1925 9.1925 9.2623 9.2623 9.3226 9.3226 9.4103 9.4103 9.4668 9.4668 9.4720 9.4720 9.5041 9.5041 9.6457 9.6457 9.6767 9.6767 9.6907 9.6907 9.7289 9.7289 11.1750 11.1750 11.2054 11.2054 11.2234 11.2234 11.9242 11.9242 13.3183 13.3183 13.4850 13.4850 13.5095 13.5095 14.1912 14.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 6179 PWs) bands (ev): -4.9955 -4.9950 -3.4926 -3.4922 -3.1185 -3.1172 -2.9561 -2.9554 -0.7965 -0.7944 0.0103 0.0126 0.3318 0.3339 1.0533 1.0543 4.3555 4.3648 4.3764 4.3868 4.5285 4.5351 4.8656 4.8761 5.1112 5.1186 5.5215 5.5438 6.0417 6.0545 6.1105 6.1214 6.3593 6.3651 6.7347 6.7477 6.7967 6.7978 7.0652 7.0666 7.0915 7.1043 7.3156 7.3259 7.5346 7.5569 7.6285 7.6538 8.0839 8.0897 8.5261 8.5388 8.5751 8.5908 9.1326 9.1484 9.1738 9.1746 9.2524 9.2595 9.3145 9.3566 9.4176 9.4219 9.4483 9.4520 9.4753 9.5126 9.5643 9.5717 9.6106 9.6385 9.6627 9.6948 9.7059 9.7241 9.8934 9.9332 10.1001 10.1263 11.2529 11.2597 11.2949 11.2969 11.4183 11.4208 12.1677 12.1723 12.8980 12.9240 13.1265 13.1284 13.2090 13.2152 14.0443 14.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4993 ( 6174 PWs) bands (ev): -4.6348 -4.6348 -4.0049 -4.0049 -3.0948 -3.0948 -2.8923 -2.8923 -0.8807 -0.8807 0.3268 0.3268 0.5383 0.5383 0.5721 0.5721 3.9457 3.9457 4.1874 4.1874 4.4681 4.4681 4.6328 4.6328 4.8638 4.8638 5.7179 5.7179 5.9983 5.9983 6.1925 6.1925 6.6471 6.6471 6.8112 6.8112 7.0577 7.0577 7.3074 7.3074 7.3797 7.3797 7.4088 7.4088 7.8696 7.8696 8.1338 8.1338 8.3851 8.3851 8.4394 8.4394 8.4881 8.4881 8.7603 8.7603 9.1401 9.1401 9.2813 9.2813 9.3436 9.3436 9.4315 9.4315 9.4608 9.4608 9.5922 9.5922 9.6313 9.6313 9.6678 9.6678 9.8416 9.8416 9.8752 9.8752 9.9408 9.9408 9.9991 9.9991 11.6679 11.6679 11.7026 11.7026 11.8353 11.8353 11.8496 11.8496 12.6597 12.6597 12.8177 12.8177 12.9546 12.9546 13.7614 13.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499-0.0000 ( 6179 PWs) bands (ev): -4.9770 -4.9767 -3.5899 -3.5892 -3.0735 -3.0707 -2.9569 -2.9539 -0.4499 -0.4481 -0.1159 -0.1139 0.0596 0.0613 1.1223 1.1266 4.3316 4.3452 4.4300 4.4372 4.4495 4.4638 4.9586 4.9681 5.3155 5.3189 5.3256 5.3371 5.9145 5.9289 6.0097 6.0206 6.3711 6.4075 6.6320 6.6926 6.8763 6.8930 7.1873 7.1898 7.2575 7.2645 7.3834 7.4002 7.4134 7.4225 7.5465 7.5607 8.1025 8.1190 8.4769 8.4961 8.5962 8.6135 9.1340 9.1567 9.1837 9.1931 9.2552 9.2648 9.3512 9.3677 9.4165 9.4187 9.4712 9.4809 9.4863 9.4937 9.5390 9.5435 9.5756 9.5800 9.6232 9.6386 9.7925 9.8060 9.8188 9.8218 10.1126 10.1338 11.2719 11.2736 11.3301 11.3347 11.3449 11.3459 12.1390 12.1604 13.0587 13.0728 13.3002 13.3277 13.5111 13.5171 13.8003 13.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499 0.2496 ( 6202 PWs) bands (ev): -4.7855 -4.7851 -3.5917 -3.5910 -3.1609 -3.1593 -3.0745 -3.0719 -0.7266 -0.7233 -0.1688 -0.1647 0.3275 0.3303 0.9746 0.9794 4.0444 4.0513 4.2006 4.2082 4.6808 4.6915 5.0638 5.0758 5.1171 5.1253 5.4458 5.4768 5.6726 5.6984 5.9970 6.0047 6.4285 6.4541 6.7813 6.7962 7.0609 7.0999 7.2091 7.2282 7.3810 7.3954 7.4384 7.4501 7.7262 7.7495 8.0294 8.0673 8.2584 8.2807 8.4045 8.4086 8.7774 8.7792 9.1562 9.1585 9.2002 9.2060 9.2328 9.2520 9.3454 9.3557 9.3837 9.3997 9.4212 9.4470 9.5049 9.5252 9.5351 9.5560 9.6735 9.6875 9.7263 9.7423 9.8031 9.8390 9.9498 9.9679 10.0983 10.1265 11.3300 11.3434 11.4329 11.4417 11.7052 11.7348 12.3080 12.3264 12.5762 12.5947 12.7518 12.7560 13.2512 13.2622 13.4863 13.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499-0.4993 ( 6200 PWs) bands (ev): -4.4498 -4.4498 -3.8803 -3.8802 -3.1621 -3.1616 -3.1316 -3.1305 -0.8566 -0.8540 -0.2656 -0.2632 0.4117 0.4130 0.9713 0.9759 3.7537 3.7549 3.8964 3.8972 4.7783 4.8029 4.8131 4.8241 5.2014 5.2031 5.5641 5.5791 5.7706 5.7879 6.0344 6.0991 6.7945 6.7987 7.0719 7.0798 7.1147 7.1231 7.3017 7.3155 7.5231 7.5534 7.7190 7.7755 7.7879 7.8146 8.0454 8.0551 8.1606 8.1751 8.6628 8.6781 8.8848 8.8881 8.9215 8.9308 9.1840 9.1916 9.2799 9.3127 9.3191 9.3384 9.3885 9.4144 9.4427 9.4947 9.5161 9.5388 9.6525 9.6670 9.7029 9.7309 9.7506 9.7569 9.8343 9.8802 10.0050 10.0188 10.0228 10.0539 11.6153 11.6372 11.6972 11.7058 12.0196 12.0288 12.0359 12.0527 12.4223 12.4231 12.7460 12.7504 12.9834 12.9908 13.6526 13.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4998 0.0000 ( 6174 PWs) bands (ev): -4.3715 -4.3715 -4.3713 -4.3713 -2.9687 -2.9687 -2.9651 -2.9651 -0.2656 -0.2656 -0.2650 -0.2650 0.5448 0.5448 0.5483 0.5483 4.0396 4.0396 4.0435 4.0435 4.5609 4.5609 4.5802 4.5802 5.2606 5.2606 5.2630 5.2630 5.9974 5.9974 6.0072 6.0072 6.9110 6.9110 6.9259 6.9259 7.0940 7.0940 7.0976 7.0976 7.5891 7.5891 7.5975 7.5975 7.8118 7.8118 7.8318 7.8318 8.1645 8.1645 8.1832 8.1832 8.8829 8.8829 8.8999 8.8999 9.1788 9.1788 9.2308 9.2308 9.3883 9.3883 9.3911 9.3911 9.4738 9.4738 9.4826 9.4826 9.6488 9.6488 9.6496 9.6496 9.8210 9.8210 9.8386 9.8386 9.9929 9.9929 10.0000 10.0000 11.6242 11.6242 11.6303 11.6303 11.9244 11.9244 11.9253 11.9253 12.7513 12.7513 12.7751 12.7751 13.6926 13.6926 13.7374 13.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4998 0.2496 ( 6200 PWs) bands (ev): -4.2180 -4.2180 -4.2178 -4.2178 -3.0993 -3.0993 -3.0968 -3.0968 -0.5444 -0.5444 -0.5419 -0.5419 0.6380 0.6380 0.6416 0.6416 4.2888 4.2888 4.3058 4.3058 4.4637 4.4637 4.4780 4.4780 4.9374 4.9374 4.9472 4.9472 6.1683 6.1683 6.1873 6.1873 7.0100 7.0100 7.0515 7.0515 7.2080 7.2080 7.2224 7.2224 7.5110 7.5110 7.5508 7.5508 7.9426 7.9426 7.9497 7.9497 8.5790 8.5790 8.6205 8.6205 8.9793 8.9793 9.0018 9.0018 9.1464 9.1464 9.1928 9.1928 9.3603 9.3603 9.3848 9.3848 9.4427 9.4427 9.4989 9.4989 9.5941 9.5941 9.6213 9.6213 9.8284 9.8284 9.8437 9.8437 10.0316 10.0316 10.0737 10.0737 11.6359 11.6359 11.6437 11.6437 11.8353 11.8353 11.8538 11.8538 12.6398 12.6398 12.6583 12.6583 13.0275 13.0275 13.0754 13.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4998-0.4993 ( 6216 PWs) bands (ev): -3.9897 -3.9897 -3.9896 -3.9896 -3.3153 -3.3153 -3.3148 -3.3148 -0.7570 -0.7570 -0.7553 -0.7553 0.7296 0.7296 0.7319 0.7319 4.0391 4.0391 4.0417 4.0417 4.1826 4.1826 4.1995 4.1995 5.7786 5.7786 5.7811 5.7811 6.0371 6.0371 6.0564 6.0564 7.0714 7.0714 7.0984 7.0984 7.2903 7.2903 7.3236 7.3236 7.7848 7.7848 7.7938 7.7938 8.1044 8.1044 8.1067 8.1067 8.3541 8.3541 8.3706 8.3706 8.7132 8.7132 8.7287 8.7287 9.2041 9.2041 9.2295 9.2295 9.3486 9.3486 9.3527 9.3527 9.5787 9.5787 9.5870 9.5870 9.6298 9.6298 9.6310 9.6310 9.9308 9.9308 9.9454 9.9454 10.1696 10.1696 10.1786 10.1786 11.7776 11.7776 11.7782 11.7782 11.9750 11.9750 11.9908 11.9908 12.5445 12.5445 12.5969 12.5969 12.6882 12.6882 12.7429 12.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6179 PWs) bands (ev): -4.9750 -4.9750 -3.5691 -3.5691 -3.0762 -3.0762 -2.9948 -2.9948 -0.4004 -0.4004 -0.0456 -0.0456 0.0261 0.0261 1.0501 1.0501 4.3725 4.3725 4.4401 4.4401 4.4500 4.4500 4.9365 4.9365 5.1858 5.1858 5.3294 5.3294 6.0187 6.0187 6.3912 6.3912 6.4257 6.4257 6.4775 6.4775 6.7359 6.7359 6.9446 6.9446 7.1198 7.1198 7.3125 7.3125 7.6996 7.6996 7.7606 7.7606 7.9668 7.9668 8.4942 8.4942 8.6783 8.6783 9.1423 9.1423 9.1712 9.1712 9.2622 9.2622 9.3629 9.3629 9.4101 9.4101 9.4594 9.4594 9.4861 9.4861 9.5282 9.5282 9.6033 9.6033 9.7075 9.7075 9.7408 9.7408 9.9296 9.9296 10.0112 10.0112 11.2842 11.2842 11.3079 11.3079 11.3519 11.3519 12.2182 12.2182 13.2123 13.2123 13.2469 13.2469 13.5675 13.5675 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2496 ( 6201 PWs) bands (ev): -4.7828 -4.7824 -3.4787 -3.4775 -3.3776 -3.3770 -2.9944 -2.9933 -0.7038 -0.7022 -0.0823 -0.0819 0.4073 0.4089 0.7864 0.7871 4.0789 4.0853 4.1185 4.1279 4.6662 4.6715 5.0120 5.0262 5.2115 5.2127 5.6152 5.6382 5.6642 5.6796 6.0653 6.0738 6.4081 6.4255 6.7118 6.7256 6.7920 6.8007 7.1568 7.1584 7.3731 7.3878 7.6513 7.6599 7.7927 7.7933 8.0757 8.0774 8.1872 8.2264 8.5258 8.5300 8.7020 8.7269 9.1749 9.1850 9.2109 9.2267 9.2368 9.2576 9.3193 9.3372 9.3538 9.3595 9.4413 9.4467 9.4923 9.5153 9.5620 9.5661 9.6410 9.6728 9.7455 9.7466 9.8703 9.8755 9.8916 9.9262 10.0950 10.1050 11.2991 11.3056 11.4858 11.4863 11.7014 11.7015 12.4023 12.4300 12.4353 12.4562 12.9716 12.9877 13.2430 13.2748 13.6310 13.6440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4993 ( 6200 PWs) bands (ev): -4.4456 -4.4456 -3.8275 -3.8275 -3.3625 -3.3625 -3.0153 -3.0153 -0.8148 -0.8148 -0.0988 -0.0988 0.5143 0.5143 0.5951 0.5951 4.1881 4.1881 4.2588 4.2588 4.4440 4.4440 4.4869 4.4869 5.0290 5.0290 5.1514 5.1514 6.1282 6.1282 6.2880 6.2880 6.5914 6.5914 7.0414 7.0414 7.1933 7.1933 7.2213 7.2213 7.6682 7.6682 7.8129 7.8129 7.9090 7.9090 8.1035 8.1035 8.5080 8.5080 8.5317 8.5317 8.8891 8.8891 8.9054 8.9054 9.1714 9.1714 9.2698 9.2698 9.3001 9.3001 9.3981 9.3981 9.5079 9.5079 9.5735 9.5735 9.5900 9.5900 9.6266 9.6266 9.8109 9.8109 9.8626 9.8626 9.9710 9.9710 10.0805 10.0805 11.6986 11.6986 11.7400 11.7400 11.7608 11.7608 11.7947 11.7947 12.4306 12.4306 12.6273 12.6273 12.7387 12.7387 13.5224 13.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2499-0.0000 ( 6200 PWs) bands (ev): -4.7635 -4.7630 -3.4691 -3.4689 -3.4483 -3.4463 -3.0046 -3.0022 -0.3632 -0.3619 -0.0692 -0.0682 0.0829 0.0845 0.7898 0.7935 4.0921 4.1016 4.1154 4.1209 4.7218 4.7250 5.0516 5.0547 5.1049 5.1073 5.4647 5.4664 5.5852 5.5873 6.1316 6.1368 6.3843 6.3973 6.8794 6.8806 7.1022 7.1177 7.2887 7.2988 7.3237 7.3261 7.4664 7.4669 7.5676 7.5815 8.0234 8.0380 8.2688 8.2940 8.6206 8.6399 8.6823 8.7006 9.1718 9.1757 9.2203 9.2231 9.2379 9.2559 9.3335 9.3507 9.3542 9.3630 9.4363 9.4460 9.4941 9.5087 9.5395 9.5617 9.6171 9.6533 9.7178 9.7447 9.8331 9.8420 9.9125 9.9484 10.0859 10.1032 11.3070 11.3084 11.4558 11.4563 11.6773 11.6783 12.4035 12.4176 12.5752 12.5865 12.9991 13.0337 13.3263 13.3339 13.6162 13.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2499 0.2496 ( 6202 PWs) bands (ev): -4.5820 -4.5815 -3.4834 -3.4829 -3.3827 -3.3808 -3.1517 -3.1504 -0.7158 -0.7136 -0.1680 -0.1654 0.1491 0.1520 0.6664 0.6701 4.0769 4.0799 4.2850 4.2912 4.3490 4.3596 5.1246 5.1299 5.4900 5.5059 5.5705 5.5925 5.8435 5.8509 6.1984 6.2089 6.3489 6.3784 6.7290 6.7406 6.8804 6.8869 7.3798 7.4057 7.5841 7.6124 7.6596 7.6737 7.8052 7.8156 8.1796 8.1923 8.3320 8.3515 8.5183 8.5307 8.9286 8.9619 9.0002 9.0200 9.1982 9.2183 9.2381 9.2544 9.2944 9.3103 9.3299 9.3398 9.3445 9.3699 9.3910 9.4032 9.6360 9.6570 9.6773 9.6912 9.7171 9.7373 9.8525 9.8718 9.9680 9.9961 10.0297 10.0689 11.3585 11.3671 11.7410 11.7604 11.9967 12.0152 12.3250 12.3355 12.5882 12.6066 12.7746 12.7853 13.0829 13.1170 13.3453 13.3712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2499-0.4993 ( 6204 PWs) bands (ev): -4.2720 -4.2719 -3.7285 -3.7284 -3.3269 -3.3260 -3.1895 -3.1891 -0.8891 -0.8872 -0.2436 -0.2421 -0.0818 -0.0809 0.6764 0.6787 4.0989 4.1018 4.1157 4.1173 4.7622 4.7726 4.8766 4.8938 5.3087 5.3092 5.4035 5.4134 6.0815 6.0825 6.4610 6.4758 6.8306 6.8313 6.9221 6.9374 7.1060 7.1210 7.1444 7.1446 7.7053 7.7117 7.8556 7.9012 8.0480 8.0569 8.3424 8.3568 8.3755 8.4108 8.4899 8.5020 8.9008 8.9110 8.9346 8.9395 9.1683 9.1877 9.2531 9.2666 9.3055 9.3217 9.3322 9.3598 9.4468 9.4509 9.4588 9.4984 9.5002 9.5422 9.5765 9.5773 9.7300 9.7302 9.7626 9.7650 9.9709 9.9948 10.0515 10.0828 11.4943 11.4975 11.6839 11.6915 11.9581 11.9588 12.1213 12.1350 12.5427 12.5494 12.5963 12.6167 12.8954 12.8979 13.3483 13.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998 0.0000 ( 6200 PWs) bands (ev): -4.1869 -4.1865 -4.1863 -4.1861 -3.1854 -3.1848 -3.1824 -3.1820 -0.2488 -0.2487 -0.2479 -0.2476 0.3948 0.3980 0.3986 0.4011 3.8104 3.8140 3.8166 3.8208 4.7568 4.7736 4.7907 4.7919 5.4256 5.4332 5.4348 5.4387 5.8228 5.8318 5.8530 5.8648 7.0128 7.0181 7.0286 7.0344 7.2668 7.2766 7.2770 7.2816 7.6156 7.6250 7.6385 7.6386 7.7832 7.7980 7.8006 7.8273 8.4362 8.4470 8.4693 8.4835 8.9665 8.9874 8.9955 9.0258 9.2389 9.2547 9.2834 9.2858 9.3549 9.3615 9.3813 9.3921 9.4410 9.4524 9.4992 9.5264 9.5910 9.6165 9.6232 9.6409 9.7861 9.8210 9.8249 9.8298 10.0169 10.0171 10.0208 10.0585 11.6375 11.6492 11.6495 11.6561 12.0419 12.0497 12.0571 12.0653 12.6362 12.6608 12.6754 12.6859 13.3844 13.3903 13.3937 13.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998 0.2496 ( 6208 PWs) bands (ev): -4.0487 -4.0484 -4.0479 -4.0479 -3.2304 -3.2299 -3.2275 -3.2271 -0.5762 -0.5741 -0.5596 -0.5587 0.3024 0.3044 0.3129 0.3139 4.0899 4.0926 4.1492 4.1503 4.7681 4.7855 4.8894 4.9043 5.2471 5.2494 5.3415 5.3574 6.0736 6.0830 6.3975 6.4123 6.9354 6.9369 7.0043 7.0133 7.0818 7.0922 7.2213 7.2342 7.6035 7.6207 7.7524 7.7621 8.0927 8.0991 8.3203 8.3212 8.3988 8.4196 8.5414 8.5773 8.9658 8.9671 8.9904 8.9917 9.1992 9.2058 9.2464 9.2514 9.3047 9.3059 9.3383 9.3483 9.3509 9.3901 9.4307 9.4431 9.4759 9.5429 9.5640 9.5801 9.7375 9.7526 9.7791 9.7907 9.9907 9.9993 10.0583 10.0731 11.5299 11.5327 11.7183 11.7259 11.9612 11.9660 12.3142 12.3299 12.3992 12.4174 12.4619 12.4789 13.0130 13.0187 13.3260 13.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998-0.4993 ( 6156 PWs) bands (ev): -3.8505 -3.8503 -3.8501 -3.8499 -3.3380 -3.3376 -3.3374 -3.3373 -0.8194 -0.8192 -0.8191 -0.8174 0.1915 0.1920 0.1923 0.1933 4.3486 4.3555 4.3598 4.3622 4.6196 4.6262 4.6398 4.6401 5.8882 5.8898 5.8913 5.8918 6.0587 6.0896 6.0915 6.1039 6.9156 6.9205 6.9210 6.9299 7.1991 7.2007 7.2012 7.2127 8.0852 8.0943 8.1017 8.1087 8.3221 8.3444 8.3498 8.3531 8.4103 8.4107 8.4292 8.4404 8.8098 8.8228 8.8288 8.8471 9.2164 9.2187 9.2311 9.2425 9.2752 9.2814 9.2986 9.3067 9.4459 9.4544 9.4888 9.5028 9.5429 9.5737 9.5780 9.5783 9.7216 9.7217 9.7326 9.7514 9.9075 9.9251 9.9308 9.9361 11.4118 11.4156 11.4241 11.4478 11.9207 11.9260 11.9280 11.9368 12.4312 12.4327 12.4471 12.4495 13.0620 13.0839 13.1061 13.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6174 PWs) bands (ev): -4.3628 -4.3628 -4.3628 -4.3628 -2.9938 -2.9938 -2.9938 -2.9938 -0.1432 -0.1432 -0.1432 -0.1432 0.4393 0.4393 0.4393 0.4393 4.0599 4.0599 4.0599 4.0599 4.5498 4.5498 4.5498 4.5498 5.1782 5.1782 5.1782 5.1782 6.3265 6.3265 6.3265 6.3265 6.5067 6.5067 6.5067 6.5067 7.2235 7.2235 7.2235 7.2235 7.4577 7.4577 7.4577 7.4577 7.9006 7.9006 7.9006 7.9006 8.3216 8.3216 8.3216 8.3216 8.8585 8.8585 8.8585 8.8585 9.1891 9.1891 9.1891 9.1891 9.4021 9.4021 9.4021 9.4021 9.4647 9.4647 9.4647 9.4647 9.6684 9.6684 9.6684 9.6684 9.8771 9.8771 9.8771 9.8771 9.9230 9.9230 9.9230 9.9230 11.6313 11.6313 11.6313 11.6313 11.9330 11.9330 11.9330 11.9330 12.9987 12.9987 12.9987 12.9987 13.6768 13.6768 13.6768 13.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2496 ( 6200 PWs) bands (ev): -4.2023 -4.2023 -4.2015 -4.2015 -3.1412 -3.1412 -3.1399 -3.1399 -0.4289 -0.4289 -0.4263 -0.4263 0.5595 0.5595 0.5630 0.5630 3.8047 3.8047 3.8256 3.8256 4.8114 4.8114 4.8387 4.8387 5.3523 5.3523 5.3604 5.3604 5.9358 5.9358 5.9790 5.9790 6.9362 6.9362 6.9542 6.9542 7.1385 7.1385 7.1567 7.1567 7.5278 7.5278 7.5665 7.5665 7.9691 7.9691 7.9871 7.9871 8.5084 8.5084 8.5418 8.5418 8.9026 8.9026 8.9474 8.9474 9.2561 9.2561 9.2935 9.2935 9.3521 9.3521 9.3813 9.3813 9.4503 9.4503 9.5335 9.5335 9.6112 9.6112 9.6566 9.6566 9.8124 9.8124 9.8369 9.8369 9.9705 9.9705 10.0168 10.0168 11.6710 11.6710 11.6978 11.6978 12.0221 12.0221 12.0358 12.0358 12.8018 12.8018 12.8349 12.8349 13.2391 13.2391 13.2999 13.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.4993 ( 6216 PWs) bands (ev): -3.9437 -3.9437 -3.9437 -3.9437 -3.3979 -3.3979 -3.3979 -3.3979 -0.5928 -0.5928 -0.5928 -0.5928 0.5727 0.5727 0.5727 0.5727 3.9551 3.9551 3.9551 3.9551 4.3080 4.3080 4.3080 4.3080 5.6477 5.6477 5.6477 5.6477 6.1868 6.1868 6.1868 6.1868 7.1216 7.1216 7.1216 7.1216 7.2482 7.2482 7.2482 7.2482 7.8904 7.8904 7.8904 7.8904 7.9840 7.9840 7.9840 7.9840 8.4381 8.4381 8.4381 8.4381 8.7220 8.7220 8.7220 8.7220 9.2062 9.2062 9.2062 9.2062 9.3384 9.3384 9.3384 9.3384 9.6168 9.6168 9.6168 9.6168 9.6290 9.6290 9.6290 9.6290 10.0070 10.0070 10.0070 10.0070 10.0629 10.0629 10.0629 10.0629 11.9773 11.9773 11.9773 11.9773 12.0302 12.0302 12.0302 12.0302 12.4415 12.4415 12.4415 12.4415 12.5063 12.5063 12.5063 12.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2499 0.0000 ( 6204 PWs) bands (ev): -4.1796 -4.1796 -4.1786 -4.1786 -3.2016 -3.2016 -3.2005 -3.2005 -0.0961 -0.0961 -0.0950 -0.0950 0.2250 0.2250 0.2264 0.2264 4.3002 4.3002 4.3028 4.3028 4.4115 4.4115 4.4179 4.4179 4.9757 4.9757 4.9826 4.9826 6.1878 6.1878 6.1897 6.1897 6.9802 6.9802 6.9829 6.9829 7.2013 7.2013 7.2084 7.2084 7.5792 7.5792 7.5838 7.5838 7.9429 7.9429 7.9517 7.9517 8.7997 8.7997 8.8048 8.8048 8.8702 8.8702 8.8830 8.8830 9.1122 9.1122 9.1208 9.1208 9.3567 9.3567 9.3736 9.3736 9.5127 9.5127 9.5294 9.5294 9.5877 9.5877 9.6108 9.6108 9.8139 9.8139 9.8443 9.8443 10.0143 10.0143 10.0446 10.0446 11.7132 11.7132 11.7253 11.7253 11.8440 11.8440 11.8468 11.8468 12.8368 12.8368 12.8372 12.8372 12.9266 12.9266 12.9306 12.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2499 0.2496 ( 6206 PWs) bands (ev): -4.0354 -4.0354 -4.0343 -4.0343 -3.2574 -3.2574 -3.2563 -3.2563 -0.4777 -0.4777 -0.4760 -0.4760 0.2248 0.2248 0.2271 0.2271 4.1047 4.1047 4.1188 4.1188 4.8231 4.8231 4.8370 4.8370 5.2996 5.2996 5.3153 5.3153 6.2827 6.2827 6.2992 6.2992 6.8859 6.8859 6.8959 6.8959 7.1350 7.1350 7.1573 7.1573 7.6654 7.6654 7.6972 7.6972 8.1856 8.1856 8.2150 8.2150 8.6156 8.6156 8.6408 8.6408 8.8885 8.8885 8.9158 8.9158 9.2063 9.2063 9.2240 9.2240 9.3156 9.3156 9.3657 9.3657 9.4090 9.4090 9.4394 9.4394 9.4976 9.4976 9.5708 9.5708 9.7394 9.7394 9.7552 9.7552 9.9987 9.9987 10.0493 10.0493 11.6401 11.6401 11.6484 11.6484 12.1001 12.1001 12.1181 12.1181 12.5871 12.5871 12.6083 12.6083 13.0874 13.0874 13.1090 13.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2499-0.4993 ( 6156 PWs) bands (ev): -3.8137 -3.8137 -3.8132 -3.8132 -3.3965 -3.3965 -3.3963 -3.3963 -0.7088 -0.7088 -0.7079 -0.7079 0.0942 0.0942 0.0943 0.0943 4.3245 4.3245 4.3250 4.3250 4.6515 4.6515 4.6580 4.6580 5.8235 5.8235 5.8289 5.8289 6.1854 6.1854 6.1859 6.1859 7.0295 7.0295 7.0335 7.0335 7.0586 7.0586 7.0700 7.0700 8.0918 8.0918 8.0925 8.0925 8.2866 8.2866 8.2922 8.2922 8.5709 8.5709 8.5871 8.5871 8.7477 8.7477 8.7533 8.7533 9.2123 9.2123 9.2179 9.2179 9.2882 9.2882 9.2891 9.2891 9.4992 9.4992 9.5390 9.5390 9.5394 9.5394 9.5612 9.5612 9.7974 9.7974 9.8110 9.8110 9.8301 9.8301 9.8397 9.8397 11.5227 11.5227 11.5308 11.5308 11.7149 11.7149 11.7273 11.7273 12.7406 12.7406 12.7545 12.7545 12.9136 12.9136 12.9149 12.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4998 0.0000 ( 6216 PWs) bands (ev): -3.7068 -3.7068 -3.7063 -3.7063 -3.7053 -3.7053 -3.7049 -3.7049 0.0110 0.0110 0.0130 0.0130 0.0132 0.0132 0.0148 0.0148 4.0873 4.0873 4.0972 4.0972 4.1003 4.1003 4.1017 4.1017 5.9258 5.9258 5.9270 5.9270 5.9341 5.9341 5.9388 5.9388 7.1197 7.1197 7.1260 7.1260 7.1353 7.1353 7.1427 7.1427 7.9692 7.9692 7.9945 7.9945 8.0002 8.0002 8.0209 8.0209 8.6229 8.6229 8.6238 8.6238 8.6280 8.6280 8.6370 8.6370 9.2460 9.2460 9.2492 9.2492 9.2609 9.2609 9.2715 9.2715 9.5891 9.5891 9.6094 9.6094 9.6114 9.6114 9.6224 9.6224 10.0436 10.0436 10.0472 10.0472 10.0474 10.0474 10.0554 10.0554 12.0602 12.0602 12.0641 12.0641 12.0700 12.0700 12.0748 12.0748 12.4870 12.4870 12.4911 12.4911 12.4987 12.4987 12.5045 12.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4998 0.2496 ( 6156 PWs) bands (ev): -3.6276 -3.6276 -3.6271 -3.6271 -3.6257 -3.6257 -3.6255 -3.6255 -0.2940 -0.2940 -0.2922 -0.2922 -0.2857 -0.2857 -0.2849 -0.2849 4.4453 4.4453 4.4546 4.4546 4.4819 4.4819 4.4906 4.4906 5.9557 5.9557 5.9660 5.9660 6.0607 6.0607 6.0733 6.0733 6.8851 6.8851 6.8941 6.8941 7.1595 7.1595 7.1640 7.1640 8.1060 8.1060 8.1148 8.1148 8.3116 8.3116 8.3442 8.3442 8.6644 8.6644 8.6813 8.6813 8.7301 8.7301 8.7317 8.7317 9.2055 9.2055 9.2243 9.2243 9.2355 9.2355 9.2516 9.2516 9.4758 9.4758 9.5146 9.5146 9.5487 9.5487 9.5585 9.5585 9.7989 9.7989 9.8076 9.8076 9.8572 9.8572 9.8579 9.8579 11.6410 11.6410 11.6517 11.6517 11.6682 11.6682 11.6719 11.6719 12.7946 12.7946 12.8061 12.8061 12.8652 12.8652 12.8682 12.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4998-0.4993 ( 6152 PWs) bands (ev): -3.5386 -3.5386 -3.5386 -3.5386 -3.5385 -3.5385 -3.5379 -3.5379 -0.5694 -0.5694 -0.5692 -0.5692 -0.5692 -0.5692 -0.5679 -0.5679 4.8052 4.8052 4.8236 4.8236 4.8247 4.8247 4.8268 4.8268 6.2397 6.2397 6.2555 6.2555 6.2619 6.2619 6.2620 6.2620 6.5766 6.5766 6.5915 6.5915 6.5937 6.5937 6.5970 6.5970 8.7973 8.7973 8.8034 8.8034 8.8119 8.8119 8.8544 8.8544 8.9516 8.9516 8.9563 8.9563 8.9783 8.9783 8.9889 8.9889 9.0644 9.0644 9.0916 9.0916 9.1200 9.1200 9.1511 9.1511 9.3287 9.3287 9.3377 9.3377 9.3752 9.3752 9.3952 9.3952 9.5302 9.5302 9.5348 9.5348 9.5380 9.5380 9.5485 9.5485 11.2466 11.2466 11.2487 11.2487 11.2522 11.2522 11.2814 11.2814 12.8106 12.8106 12.8130 12.8130 12.8131 12.8131 12.8257 12.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5731 ev ! total energy = -470.50738945 Ry Harris-Foulkes estimate = -470.50738945 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.87318962 Ry hartree contribution = 88.82822206 Ry xc contribution = -197.53039643 Ry ewald contribution = -333.93202546 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file CoAsS.save init_run : 12.19s CPU 31.07s WALL ( 1 calls) electrons : 359.78s CPU 368.24s WALL ( 1 calls) Called by init_run: wfcinit : 7.87s CPU 8.78s WALL ( 1 calls) potinit : 0.49s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 304.82s CPU 309.73s WALL ( 18 calls) sum_band : 44.03s CPU 45.11s WALL ( 18 calls) v_of_rho : 0.47s CPU 1.61s WALL ( 19 calls) v_h : 0.02s CPU 0.03s WALL ( 19 calls) v_xc : 0.44s CPU 0.94s WALL ( 19 calls) newd : 10.11s CPU 10.34s WALL ( 19 calls) mix_rho : 0.56s CPU 1.68s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.77s WALL ( 999 calls) cegterg : 290.48s CPU 295.14s WALL ( 486 calls) Called by sum_band: sum_band:bec : 7.81s CPU 8.04s WALL ( 486 calls) addusdens : 2.86s CPU 2.86s WALL ( 18 calls) Called by *egterg: h_psi : 138.80s CPU 140.74s WALL ( 1646 calls) s_psi : 30.73s CPU 30.83s WALL ( 1646 calls) g_psi : 0.26s CPU 0.29s WALL ( 1133 calls) cdiaghg : 72.57s CPU 72.61s WALL ( 1619 calls) cegterg:over : 23.38s CPU 23.24s WALL ( 1133 calls) cegterg:upda : 5.39s CPU 5.61s WALL ( 1133 calls) cegterg:last : 3.84s CPU 3.93s WALL ( 486 calls) Called by h_psi: h_psi:vloc : 81.99s CPU 83.05s WALL ( 1646 calls) h_psi:vnl : 56.57s CPU 57.34s WALL ( 1646 calls) add_vuspsi : 23.27s CPU 24.26s WALL ( 1646 calls) General routines calbec : 46.83s CPU 46.51s WALL ( 2132 calls) fft : 0.93s CPU 2.27s WALL ( 573 calls) ffts : 0.13s CPU 0.29s WALL ( 148 calls) fftw : 94.40s CPU 95.44s WALL ( 542456 calls) interpolate : 0.29s CPU 0.44s WALL ( 148 calls) Parallel routines fft_scatter : 64.63s CPU 64.20s WALL ( 543177 calls) PWSCF : 6m22.63s CPU 7m28.62s WALL This run was terminated on: 4:30:17 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=