Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 58 17 5145 2297 363 Max 100 59 18 5151 2328 368 Sum 7175 4215 1233 370663 166561 26277 bravais-lattice index = 14 lattice parameter (alat) = 13.1017 a.u. unit-cell volume = 1724.7099 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.101740 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.367396 celldm(5)= -0.367396 celldm(6)= -0.265208 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.265208 0.964191 0.000000 ) a(3) = ( -0.367396 -0.482096 0.795364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.275057 0.628643 ) b(2) = ( 0.000000 1.037139 0.628643 ) b(3) = ( 0.000000 0.000000 1.257286 ) PseudoPot. # 1 for Br read from file: /users/gautes/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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 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 0.3143215), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6286430), wk = 0.0156250 k( 4) = ( 0.0000000 0.2592847 0.1571607), wk = 0.0625000 k( 5) = ( 0.0000000 0.2592847 0.4714822), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5185693 -0.3143215), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5185693 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0687643 0.1571607), wk = 0.0625000 k( 9) = ( 0.2500000 0.0687643 0.4714822), wk = 0.0625000 k( 10) = ( 0.2500000 0.3280490 0.3143215), wk = 0.0625000 k( 11) = ( 0.2500000 0.3280490 0.6286430), wk = 0.0312500 k( 12) = ( 0.2500000 0.3280490 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4498050 -0.1571607), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4498050 -0.7858037), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1905203 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1905203 0.3143215), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1905203 -0.6286430), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1375287 -0.3143215), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1375287 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.1217560 -0.1571607), wk = 0.0625000 k( 21) = ( -0.5000000 0.1217560 -0.7858037), wk = 0.0625000 k( 22) = ( -0.5000000 -0.6560980 -0.6286430), wk = 0.0156250 k( 23) = ( -0.5000000 -0.6560980 -0.3143215), wk = 0.0312500 k( 24) = ( -0.5000000 -0.6560980 -1.2572859), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 370663 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 166561 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 580, 94) NL pseudopotentials 1.25 Mb ( 290, 282) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5146) G-vector shells 0.02 Mb ( 2474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 580, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.81 Mb ( 282, 2, 94) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 77.92298, renormalised to 78.00000 Starting wfc are 88 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 12.6 secs per-process dynamical memory: 167.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs total energy = -524.72378195 Ry Harris-Foulkes estimate = -525.05668424 Ry estimated scf accuracy < 0.43336191 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 5.2 total cpu time spent up to now is 82.5 secs total energy = -524.36993480 Ry Harris-Foulkes estimate = -525.41299395 Ry estimated scf accuracy < 3.66290141 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.8 total cpu time spent up to now is 104.8 secs total energy = -524.92700625 Ry Harris-Foulkes estimate = -524.96473399 Ry estimated scf accuracy < 0.12330449 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 123.6 secs total energy = -524.94051696 Ry Harris-Foulkes estimate = -524.94335032 Ry estimated scf accuracy < 0.00915178 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 6.8 total cpu time spent up to now is 148.2 secs total energy = -524.94139669 Ry Harris-Foulkes estimate = -524.94172971 Ry estimated scf accuracy < 0.00109814 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.3 total cpu time spent up to now is 171.7 secs total energy = -524.94157097 Ry Harris-Foulkes estimate = -524.94159605 Ry estimated scf accuracy < 0.00005295 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 3.1 total cpu time spent up to now is 195.0 secs total energy = -524.94158891 Ry Harris-Foulkes estimate = -524.94159081 Ry estimated scf accuracy < 0.00000521 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 3.2 total cpu time spent up to now is 218.7 secs total energy = -524.94159033 Ry Harris-Foulkes estimate = -524.94159040 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 3.8 total cpu time spent up to now is 245.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20783 PWs) bands (ev): -77.6751 -77.6751 -46.5114 -46.5114 -42.1772 -42.1772 -41.8888 -41.8888 -12.1173 -12.1173 -11.9869 -11.9869 -8.0193 -8.0193 -7.4641 -7.4641 -7.4521 -7.4521 -7.4080 -7.4080 -6.1180 -6.1180 -4.5396 -4.5396 -1.3041 -1.3041 -1.0105 -1.0105 -0.2314 -0.2314 0.0778 0.0778 0.1004 0.1004 0.5638 0.5638 1.0871 1.0871 2.0027 2.0027 2.4496 2.4496 2.6095 2.6095 2.8799 2.8799 2.9996 2.9996 3.2578 3.2578 3.2596 3.2596 4.3426 4.3426 5.1398 5.1398 5.1874 5.1874 5.3613 5.3613 5.4395 5.4395 5.5118 5.5118 5.6868 5.6868 5.9311 5.9311 5.9511 5.9511 6.4544 6.4544 6.5834 6.5834 6.8856 6.8856 7.1936 7.1936 7.9670 7.9670 8.0855 8.0855 10.9082 10.9082 11.5254 11.5254 12.0382 12.0382 12.1528 12.1528 12.1639 12.1639 12.3193 12.3193 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 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 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 0.3143 ( 20840 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.1051 -12.1051 -11.9897 -11.9897 -7.9800 -7.9800 -7.5214 -7.5214 -7.4700 -7.4700 -7.4427 -7.4427 -6.1353 -6.1353 -4.5646 -4.5646 -1.1913 -1.1913 -0.9337 -0.9337 -0.0688 -0.0688 0.2252 0.2252 0.2781 0.2781 0.6306 0.6306 1.2298 1.2298 1.7795 1.7795 2.2638 2.2638 2.5863 2.5863 2.9060 2.9060 2.9985 2.9985 3.3317 3.3317 3.6577 3.6577 4.3165 4.3165 4.6940 4.6940 4.9597 4.9597 5.0233 5.0233 5.1729 5.1729 5.2525 5.2525 5.4956 5.4956 5.7738 5.7738 6.0024 6.0024 6.2032 6.2032 6.3839 6.3839 6.7239 6.7239 7.0393 7.0393 7.8042 7.8042 8.3132 8.3132 11.1949 11.1949 11.8956 11.8956 11.9747 11.9747 12.6305 12.6305 13.0352 13.0352 13.0822 13.0824 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6286 ( 20846 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0928 -12.0928 -11.9926 -11.9926 -7.9530 -7.9530 -7.5497 -7.5497 -7.4893 -7.4893 -7.4781 -7.4781 -6.1719 -6.1719 -4.5889 -4.5889 -1.0653 -1.0653 -0.8731 -0.8731 0.1264 0.1264 0.3541 0.3541 0.5064 0.5064 0.7251 0.7251 1.3564 1.3564 2.0808 2.0808 2.3330 2.3330 2.4825 2.4825 2.6085 2.6085 2.7826 2.7826 3.1489 3.1489 3.4180 3.4180 3.9992 3.9992 4.3400 4.3400 4.8955 4.8955 5.0789 5.0789 5.0827 5.0827 5.2093 5.2093 5.3877 5.3877 5.6504 5.6504 5.8584 5.8584 6.3782 6.3782 6.4200 6.4200 6.4974 6.4974 6.9963 6.9963 7.5982 7.5982 8.0164 8.0164 11.6725 11.6725 12.4932 12.4932 12.7061 12.7061 13.1609 13.1609 13.1671 13.1671 13.5302 13.5304 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 0.0000 0.0000 0.0000 0.0000 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 0.2593 0.1572 ( 20844 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0942 -12.0942 -12.0021 -12.0021 -7.9814 -7.9814 -7.5335 -7.5335 -7.4676 -7.4676 -7.4113 -7.4113 -6.1505 -6.1505 -4.5788 -4.5788 -1.1707 -1.1707 -0.9621 -0.9621 -0.0652 -0.0652 0.1972 0.1972 0.2433 0.2433 0.5342 0.5342 1.4107 1.4107 1.8855 1.8855 2.0820 2.0820 2.8734 2.8734 3.0216 3.0216 3.1594 3.1594 3.2977 3.2977 3.3520 3.3520 4.1093 4.1093 4.7539 4.7539 5.0003 5.0003 5.1413 5.1413 5.2342 5.2342 5.4095 5.4095 5.5537 5.5537 5.7218 5.7218 5.8414 5.8414 5.9717 5.9717 6.0792 6.0792 6.4786 6.4786 6.8776 6.8776 8.3769 8.3769 8.7414 8.7414 11.4339 11.4339 11.7280 11.7280 12.3828 12.3828 12.5265 12.5266 12.5576 12.5577 12.8633 12.8633 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 0.0000 0.0000 0.0000 0.0000 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 0.2593 0.4715 ( 20852 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0790 -12.0790 -12.0079 -12.0079 -7.9340 -7.9340 -7.6040 -7.6040 -7.4874 -7.4874 -7.4333 -7.4333 -6.1767 -6.1767 -4.5981 -4.5981 -1.0495 -1.0495 -0.8904 -0.8904 0.1299 0.1299 0.3276 0.3276 0.4408 0.4408 0.6097 0.6097 1.5409 1.5409 1.8424 1.8424 2.1205 2.1205 2.6956 2.6956 2.8610 2.8610 3.1556 3.1556 3.2174 3.2174 3.5732 3.5732 4.0662 4.0662 4.4004 4.4004 4.6534 4.6534 4.8668 4.8668 5.1086 5.1086 5.2733 5.2733 5.4423 5.4423 5.5836 5.5836 5.7264 5.7264 5.8366 5.8366 6.0873 6.0873 6.3391 6.3391 6.7536 6.7536 8.2792 8.2792 8.6491 8.6491 11.8897 11.8898 12.6001 12.6001 12.7288 12.7288 13.0236 13.0236 13.2142 13.2142 13.4532 13.4532 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5186-0.3143 ( 20820 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0444 -12.0444 -12.0440 -12.0440 -7.9213 -7.9213 -7.6315 -7.6315 -7.4773 -7.4773 -7.4150 -7.4150 -6.1815 -6.1815 -4.6127 -4.6127 -0.9871 -0.9871 -0.9644 -0.9644 0.1636 0.1636 0.2568 0.2568 0.4662 0.4662 0.4856 0.4856 1.6271 1.6271 1.8261 1.8261 2.0264 2.0264 2.7106 2.7106 3.1723 3.1723 3.3017 3.3017 3.5546 3.5546 3.7387 3.7387 3.9072 3.9072 4.3885 4.3885 4.4859 4.4859 4.6476 4.6476 5.1009 5.1009 5.2301 5.2301 5.3407 5.3407 5.4821 5.4821 5.5765 5.5765 5.8929 5.8929 5.9776 5.9776 6.0957 6.0957 6.5768 6.5768 8.6066 8.6066 9.3871 9.3871 12.3594 12.3594 12.4895 12.4895 12.7886 12.7886 12.8361 12.8361 13.1120 13.1122 13.1125 13.1132 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5186 0.0000 ( 20850 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0515 -12.0515 -12.0369 -12.0369 -7.9409 -7.9409 -7.5859 -7.5859 -7.4991 -7.4991 -7.4122 -7.4122 -6.1928 -6.1928 -4.6116 -4.6116 -0.9996 -0.9996 -0.9463 -0.9463 0.1676 0.1676 0.3039 0.3039 0.4114 0.4114 0.4698 0.4698 1.7104 1.7104 1.8403 1.8403 2.3228 2.3228 2.6326 2.6326 2.8091 2.8091 3.2079 3.2079 3.3594 3.3594 3.6641 3.6641 3.9179 3.9179 4.4808 4.4808 4.6791 4.6791 4.7778 4.7778 4.9852 4.9852 5.1234 5.1234 5.3950 5.3950 5.4384 5.4384 5.6816 5.6816 5.8499 5.8499 6.1704 6.1704 6.2473 6.2473 6.6941 6.6941 8.2757 8.2757 9.3003 9.3003 12.3120 12.3120 12.5087 12.5087 12.9737 12.9737 13.0481 13.0481 13.1512 13.1512 13.1856 13.1856 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 0.0000 0.0000 0.0000 0.0000 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 0.0688 0.1572 ( 20844 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0942 -12.0942 -12.0021 -12.0021 -7.9814 -7.9814 -7.5335 -7.5335 -7.4676 -7.4676 -7.4113 -7.4113 -6.1505 -6.1505 -4.5788 -4.5788 -1.1707 -1.1707 -0.9621 -0.9621 -0.0652 -0.0652 0.1972 0.1972 0.2433 0.2433 0.5342 0.5342 1.4107 1.4107 1.8855 1.8855 2.0820 2.0820 2.8734 2.8734 3.0216 3.0216 3.1594 3.1594 3.2977 3.2977 3.3520 3.3520 4.1093 4.1093 4.7539 4.7539 5.0003 5.0003 5.1413 5.1413 5.2342 5.2342 5.4095 5.4095 5.5537 5.5537 5.7218 5.7218 5.8414 5.8414 5.9717 5.9717 6.0792 6.0792 6.4786 6.4786 6.8776 6.8776 8.3769 8.3769 8.7414 8.7414 11.4339 11.4339 11.7280 11.7280 12.3828 12.3828 12.5265 12.5265 12.5576 12.5576 12.8632 12.8633 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 0.0000 0.0000 0.0000 0.0000 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 0.0688 0.4715 ( 20852 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0790 -12.0790 -12.0079 -12.0079 -7.9340 -7.9340 -7.6040 -7.6040 -7.4874 -7.4874 -7.4333 -7.4333 -6.1767 -6.1767 -4.5981 -4.5981 -1.0495 -1.0495 -0.8904 -0.8904 0.1299 0.1299 0.3276 0.3276 0.4408 0.4408 0.6097 0.6097 1.5409 1.5409 1.8424 1.8424 2.1205 2.1205 2.6956 2.6956 2.8610 2.8610 3.1556 3.1556 3.2174 3.2174 3.5732 3.5732 4.0662 4.0662 4.4004 4.4004 4.6534 4.6534 4.8668 4.8668 5.1086 5.1086 5.2733 5.2733 5.4423 5.4423 5.5836 5.5836 5.7264 5.7264 5.8366 5.8366 6.0873 6.0873 6.3391 6.3391 6.7536 6.7536 8.2792 8.2792 8.6491 8.6491 11.8898 11.8898 12.6001 12.6001 12.7288 12.7288 13.0236 13.0236 13.2142 13.2142 13.4532 13.4533 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 0.0000 0.0000 0.0000 0.0000 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 0.3280 0.3143 ( 20850 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0515 -12.0515 -12.0369 -12.0369 -7.9409 -7.9409 -7.5859 -7.5859 -7.4991 -7.4991 -7.4122 -7.4122 -6.1928 -6.1928 -4.6116 -4.6116 -0.9996 -0.9996 -0.9463 -0.9463 0.1676 0.1676 0.3039 0.3039 0.4114 0.4114 0.4698 0.4698 1.7104 1.7104 1.8403 1.8403 2.3228 2.3228 2.6326 2.6326 2.8091 2.8091 3.2079 3.2079 3.3594 3.3594 3.6641 3.6641 3.9179 3.9179 4.4808 4.4808 4.6791 4.6791 4.7778 4.7778 4.9852 4.9852 5.1234 5.1234 5.3950 5.3950 5.4384 5.4384 5.6816 5.6816 5.8499 5.8499 6.1704 6.1704 6.2473 6.2473 6.6941 6.6941 8.2757 8.2757 9.3003 9.3003 12.3120 12.3120 12.5087 12.5087 12.9737 12.9737 13.0481 13.0481 13.1512 13.1512 13.1856 13.1856 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 0.0000 0.0000 0.0000 0.0000 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 0.3280 0.6286 ( 20824 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8888 -41.8888 -12.0434 -12.0434 -12.0434 -12.0434 -7.9233 -7.9233 -7.5805 -7.5805 -7.4879 -7.4879 -7.4770 -7.4770 -6.1701 -6.1701 -4.6179 -4.6179 -0.9805 -0.9805 -0.9135 -0.9135 0.2938 0.2938 0.3098 0.3098 0.3812 0.3812 0.5257 0.5257 1.7200 1.7200 2.0919 2.0919 2.4319 2.4319 2.5670 2.5670 2.6470 2.6470 2.8147 2.8147 3.2472 3.2472 3.3746 3.3746 3.9093 3.9093 4.5440 4.5440 4.5906 4.5906 4.9054 4.9054 5.0960 5.0960 5.0977 5.0977 5.1483 5.1483 5.3820 5.3820 5.6892 5.6892 6.1378 6.1378 6.3128 6.3128 6.4177 6.4177 6.6852 6.6852 8.0007 8.0007 9.1597 9.1597 13.0365 13.0365 13.0776 13.0776 13.2969 13.2969 13.3126 13.3126 13.3310 13.3310 13.4591 13.4594 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 0.0000 0.0000 0.0000 0.0000 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 0.3280-0.0000 ( 20827 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0594 -12.0594 -12.0304 -12.0304 -7.9837 -7.9837 -7.5210 -7.5210 -7.5113 -7.5113 -7.3742 -7.3742 -6.2412 -6.2412 -4.6033 -4.6033 -1.0127 -1.0127 -0.9707 -0.9707 0.1545 0.1545 0.3010 0.3010 0.3048 0.3048 0.4023 0.4023 1.7871 1.7871 2.0002 2.0002 2.4393 2.4393 2.7310 2.7310 2.7988 2.7988 2.8912 2.8912 3.3767 3.3767 3.4209 3.4209 3.9110 3.9110 4.6949 4.6949 4.7592 4.7592 4.8979 4.8979 5.0456 5.0456 5.2216 5.2216 5.3996 5.3996 5.5649 5.5649 5.6355 5.6355 5.7953 5.7953 6.2160 6.2160 6.4336 6.4336 6.8362 6.8362 8.0352 8.0352 9.1242 9.1242 11.7608 11.7608 12.1164 12.1164 12.6255 12.6255 13.0263 13.0263 13.0555 13.0555 13.1080 13.1080 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4498-0.1572 ( 20852 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0790 -12.0790 -12.0079 -12.0079 -7.9340 -7.9340 -7.6040 -7.6040 -7.4874 -7.4874 -7.4333 -7.4333 -6.1767 -6.1767 -4.5981 -4.5981 -1.0495 -1.0495 -0.8904 -0.8904 0.1299 0.1299 0.3276 0.3276 0.4408 0.4408 0.6097 0.6097 1.5409 1.5409 1.8424 1.8424 2.1205 2.1205 2.6956 2.6956 2.8610 2.8610 3.1556 3.1556 3.2174 3.2174 3.5732 3.5732 4.0662 4.0662 4.4004 4.4004 4.6534 4.6534 4.8668 4.8668 5.1086 5.1086 5.2733 5.2733 5.4423 5.4423 5.5836 5.5836 5.7264 5.7264 5.8366 5.8366 6.0873 6.0873 6.3391 6.3391 6.7536 6.7536 8.2792 8.2792 8.6491 8.6491 11.8897 11.8897 12.6001 12.6001 12.7288 12.7288 13.0236 13.0236 13.2142 13.2142 13.4532 13.4532 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4498-0.7858 ( 20827 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0659 -12.0659 -12.0145 -12.0145 -7.9403 -7.9403 -7.6056 -7.6056 -7.5363 -7.5363 -7.3658 -7.3658 -6.2729 -6.2729 -4.5943 -4.5943 -0.9861 -0.9861 -0.8427 -0.8427 0.2524 0.2524 0.4020 0.4020 0.4800 0.4800 0.6183 0.6183 1.8070 1.8070 1.8795 1.8795 1.9121 1.9121 2.5918 2.5918 3.1292 3.1292 3.2225 3.2225 3.4138 3.4138 3.4651 3.4651 3.9920 3.9920 4.4286 4.4286 4.5517 4.5517 4.9274 4.9274 4.9792 4.9792 5.1189 5.1189 5.3100 5.3100 5.4105 5.4105 5.5061 5.5061 5.6773 5.6773 5.7957 5.7957 6.2760 6.2760 6.6795 6.6795 8.2614 8.2614 8.5222 8.5222 12.1464 12.1464 12.4355 12.4355 12.7361 12.7361 13.1748 13.1748 13.4647 13.4647 13.5174 13.5174 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1905 0.0000 ( 20840 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.1051 -12.1051 -11.9897 -11.9897 -7.9800 -7.9800 -7.5214 -7.5214 -7.4700 -7.4700 -7.4427 -7.4427 -6.1353 -6.1353 -4.5646 -4.5646 -1.1913 -1.1913 -0.9337 -0.9337 -0.0688 -0.0688 0.2252 0.2252 0.2781 0.2781 0.6306 0.6306 1.2298 1.2298 1.7795 1.7795 2.2638 2.2638 2.5863 2.5863 2.9060 2.9060 2.9985 2.9985 3.3317 3.3317 3.6577 3.6577 4.3165 4.3165 4.6940 4.6940 4.9597 4.9597 5.0233 5.0233 5.1729 5.1729 5.2525 5.2525 5.4956 5.4956 5.7738 5.7738 6.0024 6.0024 6.2032 6.2032 6.3839 6.3839 6.7239 6.7239 7.0393 7.0393 7.8042 7.8042 8.3132 8.3132 11.1949 11.1949 11.8956 11.8956 11.9747 11.9747 12.6305 12.6305 13.0352 13.0352 13.0821 13.0824 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1905 0.3143 ( 20863 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0940 -12.0940 -11.9929 -11.9929 -7.9371 -7.9371 -7.6222 -7.6222 -7.5012 -7.5012 -7.3899 -7.3899 -6.1836 -6.1836 -4.5727 -4.5727 -1.1077 -1.1077 -0.8669 -0.8669 0.0533 0.0533 0.3255 0.3255 0.3955 0.3955 0.6824 0.6824 1.3615 1.3615 1.7985 1.7985 1.8470 1.8470 2.7440 2.7440 3.0738 3.0738 3.2828 3.2828 3.5388 3.5388 3.6421 3.6421 4.1413 4.1413 4.4070 4.4070 4.6806 4.6806 4.8730 4.8730 4.9679 4.9679 5.3298 5.3298 5.5004 5.5004 5.6003 5.6003 5.7737 5.7737 5.8826 5.8826 6.0814 6.0814 6.6252 6.6252 6.7526 6.7526 7.6575 7.6575 8.5750 8.5750 11.3828 11.3828 12.1206 12.1206 12.6020 12.6020 12.6634 12.6634 12.9841 12.9842 13.5845 13.5846 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1905-0.6286 ( 20856 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0829 -12.0829 -11.9960 -11.9960 -7.9282 -7.9282 -7.6364 -7.6364 -7.5287 -7.5287 -7.3767 -7.3767 -6.2546 -6.2546 -4.5810 -4.5810 -1.0176 -1.0176 -0.8077 -0.8077 0.2095 0.2095 0.4363 0.4363 0.5203 0.5203 0.7481 0.7481 1.4962 1.4962 1.8896 1.8896 2.1029 2.1029 2.5104 2.5104 2.9677 2.9677 3.0676 3.0676 3.4212 3.4212 3.5647 3.5647 4.0628 4.0628 4.1819 4.1819 4.5279 4.5279 4.6021 4.6021 5.2351 5.2351 5.2979 5.2979 5.4491 5.4491 5.5220 5.5220 5.6730 5.6730 5.7366 5.7366 6.2026 6.2026 6.5083 6.5083 6.6106 6.6106 7.4499 7.4499 8.2882 8.2882 11.8748 11.8748 12.5656 12.5656 13.0370 13.0370 13.3260 13.3261 13.3854 13.3854 13.3903 13.3903 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1375-0.3143 ( 20820 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0444 -12.0444 -12.0440 -12.0440 -7.9213 -7.9213 -7.6315 -7.6315 -7.4773 -7.4773 -7.4150 -7.4150 -6.1815 -6.1815 -4.6127 -4.6127 -0.9871 -0.9871 -0.9644 -0.9644 0.1636 0.1636 0.2568 0.2568 0.4662 0.4662 0.4856 0.4856 1.6271 1.6271 1.8261 1.8261 2.0264 2.0264 2.7106 2.7106 3.1723 3.1723 3.3017 3.3017 3.5546 3.5546 3.7387 3.7387 3.9072 3.9072 4.3885 4.3885 4.4859 4.4859 4.6476 4.6476 5.1009 5.1009 5.2301 5.2301 5.3407 5.3407 5.4821 5.4821 5.5765 5.5765 5.8929 5.8929 5.9776 5.9776 6.0957 6.0957 6.5768 6.5768 8.6066 8.6066 9.3871 9.3871 12.3594 12.3594 12.4895 12.4895 12.7886 12.7886 12.8361 12.8361 13.1120 13.1122 13.1126 13.1129 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1375 0.0000 ( 20850 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0515 -12.0515 -12.0369 -12.0369 -7.9409 -7.9409 -7.5858 -7.5858 -7.4991 -7.4991 -7.4122 -7.4122 -6.1928 -6.1928 -4.6116 -4.6116 -0.9996 -0.9996 -0.9463 -0.9463 0.1676 0.1676 0.3039 0.3039 0.4114 0.4114 0.4698 0.4698 1.7104 1.7104 1.8403 1.8403 2.3228 2.3228 2.6326 2.6326 2.8091 2.8091 3.2079 3.2079 3.3594 3.3594 3.6641 3.6641 3.9179 3.9179 4.4808 4.4808 4.6791 4.6791 4.7778 4.7778 4.9852 4.9852 5.1234 5.1234 5.3950 5.3950 5.4384 5.4384 5.6816 5.6816 5.8499 5.8499 6.1704 6.1704 6.2473 6.2473 6.6941 6.6941 8.2757 8.2757 9.3003 9.3003 12.3120 12.3120 12.5087 12.5087 12.9737 12.9737 13.0481 13.0481 13.1512 13.1512 13.1856 13.1856 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 0.0000 0.0000 0.0000 0.0000 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 0.1218-0.1572 ( 20852 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0790 -12.0790 -12.0079 -12.0079 -7.9340 -7.9340 -7.6040 -7.6040 -7.4874 -7.4874 -7.4333 -7.4333 -6.1767 -6.1767 -4.5981 -4.5981 -1.0495 -1.0495 -0.8904 -0.8904 0.1299 0.1299 0.3276 0.3276 0.4408 0.4408 0.6097 0.6097 1.5409 1.5409 1.8424 1.8424 2.1205 2.1205 2.6956 2.6956 2.8610 2.8610 3.1556 3.1556 3.2174 3.2174 3.5732 3.5732 4.0662 4.0662 4.4004 4.4004 4.6534 4.6534 4.8668 4.8668 5.1086 5.1086 5.2733 5.2733 5.4423 5.4423 5.5836 5.5836 5.7264 5.7264 5.8366 5.8366 6.0873 6.0873 6.3391 6.3391 6.7536 6.7536 8.2792 8.2792 8.6491 8.6491 11.8897 11.8898 12.6001 12.6001 12.7288 12.7288 13.0236 13.0236 13.2142 13.2142 13.4532 13.4532 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 0.0000 0.0000 0.0000 0.0000 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 0.1218-0.7858 ( 20827 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0659 -12.0659 -12.0145 -12.0145 -7.9403 -7.9403 -7.6056 -7.6056 -7.5363 -7.5363 -7.3658 -7.3658 -6.2729 -6.2729 -4.5943 -4.5943 -0.9861 -0.9861 -0.8427 -0.8427 0.2524 0.2524 0.4020 0.4020 0.4800 0.4800 0.6183 0.6183 1.8070 1.8070 1.8795 1.8795 1.9121 1.9121 2.5918 2.5918 3.1292 3.1292 3.2225 3.2225 3.4138 3.4138 3.4651 3.4651 3.9920 3.9920 4.4286 4.4286 4.5517 4.5517 4.9274 4.9274 4.9792 4.9792 5.1189 5.1189 5.3100 5.3100 5.4105 5.4105 5.5061 5.5061 5.6773 5.6773 5.7957 5.7957 6.2760 6.2760 6.6795 6.6795 8.2614 8.2614 8.5222 8.5222 12.1464 12.1464 12.4355 12.4355 12.7361 12.7361 13.1748 13.1748 13.4647 13.4647 13.5174 13.5174 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6561-0.6286 ( 20846 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0928 -12.0928 -11.9926 -11.9926 -7.9530 -7.9530 -7.5497 -7.5497 -7.4893 -7.4893 -7.4781 -7.4781 -6.1719 -6.1719 -4.5889 -4.5889 -1.0653 -1.0653 -0.8731 -0.8731 0.1264 0.1264 0.3541 0.3541 0.5064 0.5064 0.7251 0.7251 1.3564 1.3564 2.0808 2.0808 2.3330 2.3330 2.4825 2.4825 2.6085 2.6085 2.7826 2.7826 3.1489 3.1489 3.4180 3.4180 3.9992 3.9992 4.3400 4.3400 4.8955 4.8955 5.0789 5.0789 5.0827 5.0827 5.2093 5.2093 5.3877 5.3877 5.6504 5.6504 5.8584 5.8584 6.3782 6.3782 6.4200 6.4200 6.4974 6.4974 6.9963 6.9963 7.5982 7.5982 8.0164 8.0164 11.6725 11.6725 12.4932 12.4932 12.7061 12.7061 13.1609 13.1609 13.1671 13.1671 13.5303 13.5305 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6561-0.3143 ( 20856 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8889 -41.8889 -12.0829 -12.0829 -11.9960 -11.9960 -7.9282 -7.9282 -7.6364 -7.6364 -7.5287 -7.5287 -7.3767 -7.3767 -6.2546 -6.2546 -4.5810 -4.5810 -1.0176 -1.0176 -0.8077 -0.8077 0.2095 0.2095 0.4363 0.4363 0.5203 0.5203 0.7481 0.7481 1.4962 1.4962 1.8896 1.8896 2.1029 2.1029 2.5104 2.5104 2.9677 2.9677 3.0676 3.0676 3.4212 3.4212 3.5647 3.5647 4.0628 4.0628 4.1819 4.1819 4.5279 4.5279 4.6021 4.6021 5.2351 5.2351 5.2979 5.2979 5.4491 5.4491 5.5220 5.5220 5.6730 5.6730 5.7366 5.7366 6.2026 6.2026 6.5083 6.5083 6.6106 6.6106 7.4499 7.4499 8.2882 8.2882 11.8748 11.8748 12.5656 12.5656 13.0370 13.0370 13.3260 13.3260 13.3854 13.3854 13.3903 13.3903 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6561-1.2573 ( 20806 PWs) bands (ev): -77.6752 -77.6752 -46.5114 -46.5114 -42.1772 -42.1772 -41.8888 -41.8888 -12.0729 -12.0729 -11.9994 -11.9994 -7.9608 -7.9608 -7.5761 -7.5761 -7.5684 -7.5684 -7.3398 -7.3398 -6.3694 -6.3694 -4.5734 -4.5734 -0.9659 -0.9659 -0.7447 -0.7447 0.3140 0.3140 0.5508 0.5508 0.5532 0.5532 0.8039 0.8039 1.6651 1.6651 2.0013 2.0013 2.2377 2.2377 2.3927 2.3927 2.8702 2.8702 2.9387 2.9387 3.3182 3.3182 3.4870 3.4870 3.9226 3.9226 4.2498 4.2498 4.5354 4.5354 4.8480 4.8480 5.0862 5.0862 5.1781 5.1781 5.2453 5.2453 5.4988 5.4988 5.5032 5.5032 5.6446 5.6446 6.3054 6.3054 6.3798 6.3798 6.7227 6.7227 7.1316 7.1316 7.9801 7.9801 11.9775 11.9775 12.3620 12.3620 12.7147 12.7147 13.1620 13.1620 13.1755 13.1755 13.1790 13.1790 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 0.9076 0.9076 0.0000 0.0000 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 7.1626 ev ! total energy = -524.94159046 Ry Harris-Foulkes estimate = -524.94159046 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.67083905 Ry hartree contribution = 150.08801126 Ry xc contribution = -110.43557078 Ry ewald contribution = -331.92317244 Ry smearing contrib. (-TS) = -0.00001944 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PdxIBr2x2.save init_run : 7.20s CPU 7.56s WALL ( 1 calls) electrons : 229.68s CPU 233.15s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 5.99s WALL ( 1 calls) potinit : 0.12s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 195.58s CPU 197.11s WALL ( 10 calls) sum_band : 30.67s CPU 31.69s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.18s CPU 0.18s WALL ( 10 calls) newd : 3.15s CPU 4.13s WALL ( 10 calls) mix_rho : 0.18s CPU 0.18s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.44s WALL ( 504 calls) cegterg : 188.47s CPU 189.84s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.02s WALL ( 240 calls) addusdens : 1.11s CPU 1.93s WALL ( 10 calls) Called by *egterg: h_psi : 144.18s CPU 145.37s WALL ( 1236 calls) s_psi : 3.89s CPU 3.88s WALL ( 1236 calls) g_psi : 0.11s CPU 0.14s WALL ( 972 calls) cdiaghg : 30.15s CPU 30.24s WALL ( 1188 calls) cegterg:over : 5.81s CPU 5.89s WALL ( 972 calls) cegterg:upda : 4.40s CPU 4.39s WALL ( 972 calls) cegterg:last : 1.53s CPU 1.55s WALL ( 240 calls) cdiaghg:chol : 1.26s CPU 1.25s WALL ( 1188 calls) cdiaghg:inve : 0.94s CPU 0.95s WALL ( 1188 calls) cdiaghg:para : 2.17s CPU 2.13s WALL ( 2376 calls) Called by h_psi: h_psi:vloc : 131.80s CPU 133.00s WALL ( 1236 calls) h_psi:vnl : 12.08s CPU 12.11s WALL ( 1236 calls) add_vuspsi : 6.26s CPU 6.26s WALL ( 1236 calls) General routines calbec : 7.87s CPU 7.91s WALL ( 1476 calls) fft : 0.62s CPU 0.64s WALL ( 304 calls) ffts : 0.10s CPU 0.09s WALL ( 80 calls) fftw : 151.04s CPU 152.28s WALL ( 289348 calls) interpolate : 0.24s CPU 0.24s WALL ( 80 calls) Parallel routines fft_scatter : 89.78s CPU 90.58s WALL ( 289732 calls) PWSCF : 4m 9.45s CPU 4m21.36s WALL This run was terminated on: 4:25:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=