Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:44:49 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 63 63 17 8039 8039 1133 Max 64 64 18 8051 8051 1139 Sum 4547 4547 1237 579173 579173 81787 bravais-lattice index = 14 lattice parameter (alat) = 9.0527 a.u. unit-cell volume = 5991.0635 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.052732 celldm(2)= 2.178102 celldm(3)= 3.707546 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 2.178102 0.000000 ) a(3) = ( 0.000000 0.000000 3.707546 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.459115 -0.000000 ) b(3) = ( 0.000000 0.000000 0.269720 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 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 Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0890512 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8537731 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0890512 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8537731 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0890512 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8537731 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0890512 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8537731 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0899067), wk = 0.0555556 k( 3) = ( 0.0000000 0.1530384 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1530384 0.0899067), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0899067), wk = 0.1111111 k( 7) = ( 0.2500000 0.1530384 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1530384 0.0899067), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0899067), wk = 0.0555556 k( 11) = ( -0.5000000 0.1530384 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1530384 0.0899067), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 579173 G-vectors FFT dimensions: ( 54, 120, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.53 Mb ( 2020, 212) NL pseudopotentials 12.21 Mb ( 1010, 792) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 8041) G-vector shells 0.03 Mb ( 3976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.14 Mb ( 2020, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 5.12 Mb ( 792, 2, 212) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 175.84217, renormalised to 176.00000 Starting wfc are 208 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 25.7 secs per-process dynamical memory: 11.2 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 = 5.05E-04, avg # of iterations = 2.1 total cpu time spent up to now is 170.5 secs total energy = -1099.53814163 Ry Harris-Foulkes estimate = -1100.23945556 Ry estimated scf accuracy < 0.93338563 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 5.1 total cpu time spent up to now is 262.8 secs total energy = -1099.58026678 Ry Harris-Foulkes estimate = -1100.25342830 Ry estimated scf accuracy < 1.41249583 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 4.8 total cpu time spent up to now is 343.6 secs total energy = -1099.92046889 Ry Harris-Foulkes estimate = -1099.96303203 Ry estimated scf accuracy < 0.10087021 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 8.3 total cpu time spent up to now is 438.5 secs total energy = -1099.93824550 Ry Harris-Foulkes estimate = -1099.94165016 Ry estimated scf accuracy < 0.00727125 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 9.8 total cpu time spent up to now is 536.9 secs total energy = -1099.93994498 Ry Harris-Foulkes estimate = -1099.94065138 Ry estimated scf accuracy < 0.00170708 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 2.9 total cpu time spent up to now is 608.7 secs total energy = -1099.94035498 Ry Harris-Foulkes estimate = -1099.94041773 Ry estimated scf accuracy < 0.00016334 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-08, avg # of iterations = 2.2 total cpu time spent up to now is 678.4 secs total energy = -1099.94039652 Ry Harris-Foulkes estimate = -1099.94040908 Ry estimated scf accuracy < 0.00002885 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 753.5 secs total energy = -1099.94040498 Ry Harris-Foulkes estimate = -1099.94040507 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 858.4 secs total energy = -1099.94040592 Ry Harris-Foulkes estimate = -1099.94040592 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 932.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 72343 PWs) bands (ev): -15.5458 -15.5458 -15.5451 -15.5451 -15.5430 -15.5430 -15.5423 -15.5423 -13.6965 -13.6965 -13.6965 -13.6965 -13.6959 -13.6959 -13.6958 -13.6958 -13.6867 -13.6867 -13.6866 -13.6866 -13.6858 -13.6858 -13.6858 -13.6858 -11.1532 -11.1532 -11.1528 -11.1528 -11.1442 -11.1442 -11.1441 -11.1441 -11.1368 -11.1368 -11.1368 -11.1368 -11.1367 -11.1367 -11.1367 -11.1367 -11.1134 -11.1134 -11.1134 -11.1134 -11.1099 -11.1099 -11.1099 -11.1099 -8.1539 -8.1539 -8.1213 -8.1213 -7.8808 -7.8808 -7.7902 -7.7902 -7.7015 -7.7015 -7.7014 -7.7014 -7.6789 -7.6789 -7.6574 -7.6574 -7.4998 -7.4998 -7.4519 -7.4519 -7.4406 -7.4406 -7.3528 -7.3528 -4.3081 -4.3081 -4.3066 -4.3066 -4.2703 -4.2703 -4.2536 -4.2536 -3.2426 -3.2426 -3.2117 -3.2117 -3.1443 -3.1443 -3.1261 -3.1261 -2.9088 -2.9088 -2.8788 -2.8788 -2.8507 -2.8507 -2.8423 -2.8423 -2.8270 -2.8270 -2.8019 -2.8019 -2.7748 -2.7748 -2.7536 -2.7536 0.7153 0.7153 0.9549 0.9549 1.3052 1.3052 1.3067 1.3067 1.4069 1.4069 1.4652 1.4652 1.5762 1.5762 1.7813 1.7813 1.7869 1.7869 1.8971 1.8971 1.9264 1.9264 2.0576 2.0576 2.1300 2.1300 2.1333 2.1333 2.1613 2.1613 2.3723 2.3723 2.4100 2.4100 2.4339 2.4339 2.5032 2.5032 2.6550 2.6550 2.6842 2.6842 2.7156 2.7156 2.7798 2.7798 2.8548 2.8548 2.9220 2.9220 2.9374 2.9374 3.0564 3.0564 3.0822 3.0822 3.1177 3.1177 3.1667 3.1667 3.2203 3.2203 3.2855 3.2855 3.3440 3.3440 3.4723 3.4723 3.5074 3.5074 3.7575 3.7575 5.8032 5.8032 5.8410 5.8410 5.9801 5.9801 6.0525 6.0525 7.1005 7.1005 7.1070 7.1070 7.4005 7.4005 7.4098 7.4098 7.6277 7.6277 7.6593 7.6593 7.7621 7.7621 7.7710 7.7710 7.8017 7.8017 8.0718 8.0718 8.5869 8.5869 8.6150 8.6150 8.8059 8.8059 8.8406 8.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0899 ( 72330 PWs) bands (ev): -15.5456 -15.5456 -15.5453 -15.5453 -15.5428 -15.5428 -15.5425 -15.5425 -13.6965 -13.6965 -13.6965 -13.6965 -13.6959 -13.6959 -13.6959 -13.6959 -13.6867 -13.6867 -13.6866 -13.6866 -13.6858 -13.6858 -13.6858 -13.6858 -11.1531 -11.1531 -11.1529 -11.1529 -11.1442 -11.1442 -11.1441 -11.1441 -11.1368 -11.1368 -11.1368 -11.1368 -11.1367 -11.1367 -11.1367 -11.1367 -11.1134 -11.1134 -11.1134 -11.1134 -11.1099 -11.1099 -11.1099 -11.1099 -8.1470 -8.1470 -8.1310 -8.1310 -7.8584 -7.8584 -7.8136 -7.8136 -7.7034 -7.7034 -7.7023 -7.7023 -7.6704 -7.6704 -7.6610 -7.6610 -7.4948 -7.4948 -7.4785 -7.4785 -7.4031 -7.4031 -7.3669 -7.3669 -4.3084 -4.3084 -4.3075 -4.3075 -4.2657 -4.2657 -4.2574 -4.2574 -3.2401 -3.2401 -3.2264 -3.2264 -3.1324 -3.1324 -3.1248 -3.1248 -2.8971 -2.8971 -2.8823 -2.8823 -2.8477 -2.8477 -2.8436 -2.8436 -2.8213 -2.8213 -2.8065 -2.8065 -2.7749 -2.7749 -2.7657 -2.7657 0.7676 0.7676 0.8868 0.8868 1.2960 1.2960 1.3230 1.3230 1.3893 1.3893 1.4749 1.4749 1.5965 1.5965 1.7166 1.7166 1.8163 1.8163 1.8970 1.8970 1.9924 1.9924 2.0570 2.0570 2.1143 2.1143 2.1197 2.1197 2.2088 2.2088 2.3288 2.3288 2.4093 2.4093 2.4384 2.4384 2.5193 2.5193 2.5955 2.5955 2.6865 2.6865 2.7149 2.7149 2.7949 2.7949 2.8348 2.8348 2.9163 2.9163 2.9521 2.9521 3.0543 3.0543 3.0795 3.0795 3.1574 3.1574 3.1804 3.1804 3.2087 3.2087 3.2503 3.2503 3.3920 3.3920 3.4517 3.4517 3.5628 3.5628 3.6941 3.6941 5.8176 5.8176 5.8456 5.8456 5.9860 5.9860 6.0274 6.0274 7.1160 7.1160 7.1604 7.1604 7.3556 7.3556 7.4002 7.4002 7.6017 7.6017 7.6278 7.6278 7.7670 7.7670 7.7758 7.7758 7.8779 7.8779 8.0379 8.0379 8.4738 8.4738 8.6221 8.6221 8.8309 8.8309 8.8735 8.8736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1530-0.0000 ( 72384 PWs) bands (ev): -15.5451 -15.5451 -15.5444 -15.5444 -15.5437 -15.5437 -15.5430 -15.5430 -13.6965 -13.6965 -13.6965 -13.6965 -13.6959 -13.6959 -13.6959 -13.6959 -13.6867 -13.6867 -13.6866 -13.6866 -13.6858 -13.6858 -13.6858 -13.6858 -11.1532 -11.1532 -11.1530 -11.1530 -11.1441 -11.1441 -11.1440 -11.1440 -11.1368 -11.1368 -11.1368 -11.1368 -11.1367 -11.1367 -11.1367 -11.1367 -11.1134 -11.1134 -11.1134 -11.1134 -11.1099 -11.1099 -11.1099 -11.1099 -8.1242 -8.1242 -8.1039 -8.1039 -7.9036 -7.9036 -7.8909 -7.8909 -7.7598 -7.7598 -7.7425 -7.7425 -7.5984 -7.5984 -7.5649 -7.5649 -7.4630 -7.4630 -7.4551 -7.4551 -7.4392 -7.4392 -7.3757 -7.3757 -4.3045 -4.3045 -4.2948 -4.2948 -4.2841 -4.2841 -4.2694 -4.2694 -3.2712 -3.2712 -3.2538 -3.2538 -3.1474 -3.1474 -3.1355 -3.1355 -2.8792 -2.8792 -2.8692 -2.8692 -2.8561 -2.8561 -2.8417 -2.8417 -2.8112 -2.8112 -2.7853 -2.7853 -2.7736 -2.7736 -2.7321 -2.7321 0.7998 0.7998 0.9462 0.9462 1.3185 1.3185 1.3698 1.3698 1.4007 1.4007 1.4736 1.4736 1.5476 1.5476 1.6081 1.6081 1.8187 1.8187 1.8351 1.8351 1.9513 1.9513 2.0204 2.0204 2.1232 2.1232 2.2189 2.2189 2.2374 2.2374 2.3439 2.3439 2.3706 2.3706 2.4430 2.4430 2.4460 2.4460 2.5114 2.5114 2.6577 2.6577 2.7428 2.7428 2.8061 2.8061 2.8365 2.8365 2.8734 2.8734 2.9632 2.9632 3.0751 3.0751 3.1257 3.1257 3.1659 3.1659 3.2062 3.2062 3.2549 3.2549 3.2681 3.2681 3.3554 3.3554 3.4036 3.4036 3.6574 3.6574 3.7892 3.7892 5.6827 5.6827 5.7921 5.7921 5.9828 5.9828 6.0526 6.0526 7.0421 7.0421 7.1851 7.1851 7.2584 7.2584 7.3780 7.3780 7.6362 7.6362 7.6533 7.6533 7.7598 7.7598 7.7832 7.7832 7.9903 7.9903 8.3108 8.3108 8.4730 8.4730 8.6665 8.6666 8.8367 8.8368 8.8850 8.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1530 0.0899 ( 72334 PWs) bands (ev): -15.5449 -15.5449 -15.5446 -15.5446 -15.5435 -15.5435 -15.5431 -15.5431 -13.6965 -13.6965 -13.6965 -13.6965 -13.6959 -13.6959 -13.6959 -13.6959 -13.6867 -13.6867 -13.6866 -13.6866 -13.6858 -13.6858 -13.6858 -13.6858 -11.1531 -11.1531 -11.1531 -11.1531 -11.1441 -11.1441 -11.1440 -11.1440 -11.1368 -11.1368 -11.1368 -11.1368 -11.1367 -11.1367 -11.1367 -11.1367 -11.1134 -11.1134 -11.1134 -11.1134 -11.1099 -11.1099 -11.1099 -11.1099 -8.1198 -8.1198 -8.1097 -8.1097 -7.8988 -7.8988 -7.8926 -7.8926 -7.7558 -7.7558 -7.7455 -7.7455 -7.5973 -7.5973 -7.5782 -7.5782 -7.4657 -7.4657 -7.4487 -7.4487 -7.4210 -7.4210 -7.3881 -7.3881 -4.3032 -4.3032 -4.2990 -4.2990 -4.2788 -4.2788 -4.2721 -4.2721 -3.2676 -3.2676 -3.2590 -3.2590 -3.1443 -3.1443 -3.1384 -3.1384 -2.8737 -2.8737 -2.8688 -2.8688 -2.8525 -2.8525 -2.8445 -2.8445 -2.8040 -2.8040 -2.7891 -2.7891 -2.7687 -2.7687 -2.7457 -2.7457 0.8365 0.8365 0.9106 0.9106 1.3300 1.3300 1.3535 1.3535 1.4128 1.4128 1.4523 1.4523 1.5645 1.5645 1.6068 1.6068 1.8082 1.8082 1.8177 1.8177 1.9578 1.9578 2.0109 2.0109 2.1507 2.1507 2.2008 2.2008 2.2637 2.2637 2.3214 2.3214 2.3917 2.3917 2.4194 2.4194 2.4620 2.4620 2.4935 2.4935 2.6837 2.6837 2.7288 2.7288 2.7934 2.7934 2.8048 2.8048 2.9413 2.9413 2.9712 2.9712 3.0804 3.0804 3.1148 3.1148 3.1788 3.1788 3.2206 3.2206 3.2295 3.2295 3.2540 3.2540 3.3835 3.3835 3.4072 3.4072 3.6661 3.6661 3.7367 3.7367 5.7143 5.7143 5.7696 5.7696 5.9892 5.9892 6.0258 6.0258 7.0752 7.0752 7.1446 7.1446 7.2917 7.2917 7.3469 7.3469 7.6313 7.6313 7.6475 7.6475 7.7999 7.7999 7.8303 7.8303 8.0442 8.0442 8.1876 8.1876 8.5319 8.5319 8.6218 8.6218 8.8751 8.8751 8.9464 8.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 72450 PWs) bands (ev): -15.5363 -15.5363 -15.5358 -15.5358 -15.5341 -15.5341 -15.5336 -15.5336 -13.6983 -13.6983 -13.6983 -13.6983 -13.6977 -13.6977 -13.6977 -13.6977 -13.6853 -13.6853 -13.6853 -13.6853 -13.6846 -13.6846 -13.6846 -13.6846 -11.1515 -11.1515 -11.1514 -11.1514 -11.1486 -11.1486 -11.1485 -11.1485 -11.1439 -11.1439 -11.1439 -11.1439 -11.1381 -11.1381 -11.1380 -11.1380 -11.1120 -11.1120 -11.1120 -11.1120 -11.1099 -11.1099 -11.1099 -11.1099 -8.0057 -8.0057 -7.9771 -7.9771 -7.7845 -7.7845 -7.7123 -7.7123 -7.6255 -7.6255 -7.6166 -7.6166 -7.5936 -7.5936 -7.5763 -7.5763 -7.4749 -7.4749 -7.4659 -7.4659 -7.4370 -7.4370 -7.4152 -7.4152 -4.3300 -4.3300 -4.3233 -4.3233 -4.3203 -4.3203 -4.3128 -4.3128 -3.4195 -3.4195 -3.4058 -3.4058 -3.3124 -3.3124 -3.2791 -3.2791 -2.9477 -2.9477 -2.9377 -2.9377 -2.9134 -2.9134 -2.8901 -2.8901 -2.8770 -2.8770 -2.8709 -2.8709 -2.8618 -2.8618 -2.8381 -2.8381 0.8965 0.8965 1.0144 1.0144 1.0635 1.0635 1.0966 1.0966 1.1112 1.1112 1.1595 1.1595 1.3872 1.3872 1.4210 1.4210 1.4424 1.4424 1.4693 1.4693 1.6289 1.6289 1.7282 1.7282 1.9088 1.9088 1.9320 1.9320 2.1659 2.1659 2.2238 2.2238 2.2774 2.2774 2.4027 2.4027 2.4075 2.4075 2.5665 2.5665 2.6000 2.6000 2.6635 2.6635 2.7338 2.7338 2.7962 2.7962 2.8389 2.8389 2.8877 2.8877 2.9046 2.9046 2.9351 2.9351 3.0096 3.0096 3.1508 3.1508 3.2024 3.2024 3.2780 3.2780 3.3574 3.3574 3.5223 3.5223 3.7350 3.7350 3.7675 3.7675 6.2292 6.2292 6.2815 6.2815 6.5186 6.5186 6.6003 6.6003 7.3283 7.3283 7.4442 7.4442 7.5047 7.5047 7.6382 7.6382 7.7488 7.7488 7.7929 7.7929 7.8649 7.8649 7.9192 7.9192 8.7041 8.7041 8.8344 8.8344 9.0700 9.0700 9.1167 9.1167 9.2685 9.2686 9.2842 9.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0899 ( 72375 PWs) bands (ev): -15.5362 -15.5362 -15.5359 -15.5359 -15.5339 -15.5339 -15.5337 -15.5337 -13.6983 -13.6983 -13.6983 -13.6983 -13.6977 -13.6977 -13.6977 -13.6977 -13.6853 -13.6853 -13.6853 -13.6853 -13.6846 -13.6846 -13.6846 -13.6846 -11.1515 -11.1515 -11.1514 -11.1514 -11.1486 -11.1486 -11.1485 -11.1485 -11.1439 -11.1439 -11.1439 -11.1439 -11.1381 -11.1381 -11.1381 -11.1381 -11.1120 -11.1120 -11.1120 -11.1120 -11.1099 -11.1099 -11.1099 -11.1099 -7.9997 -7.9997 -7.9856 -7.9856 -7.7663 -7.7663 -7.7306 -7.7306 -7.6239 -7.6239 -7.6192 -7.6192 -7.5887 -7.5887 -7.5804 -7.5804 -7.4707 -7.4707 -7.4655 -7.4655 -7.4328 -7.4328 -7.4212 -7.4212 -4.3310 -4.3310 -4.3240 -4.3240 -4.3187 -4.3187 -4.3128 -4.3128 -3.4172 -3.4172 -3.4086 -3.4086 -3.3043 -3.3043 -3.2876 -3.2876 -2.9458 -2.9458 -2.9348 -2.9348 -2.9147 -2.9147 -2.8920 -2.8920 -2.8741 -2.8741 -2.8714 -2.8714 -2.8592 -2.8592 -2.8440 -2.8440 0.9109 0.9109 0.9789 0.9789 1.0441 1.0441 1.0726 1.0726 1.1626 1.1626 1.2310 1.2310 1.3611 1.3611 1.4060 1.4060 1.4381 1.4381 1.4731 1.4731 1.6322 1.6322 1.7059 1.7059 1.8738 1.8738 1.9447 1.9447 2.1350 2.1350 2.1990 2.1990 2.3251 2.3251 2.3750 2.3750 2.4679 2.4679 2.5478 2.5478 2.6171 2.6171 2.6581 2.6581 2.7516 2.7516 2.8007 2.8007 2.8243 2.8243 2.8990 2.8990 2.9207 2.9207 2.9281 2.9281 3.0216 3.0216 3.1159 3.1159 3.2169 3.2169 3.2997 3.2997 3.3829 3.3829 3.4712 3.4712 3.6956 3.6956 3.7981 3.7981 6.2029 6.2029 6.3334 6.3334 6.4517 6.4517 6.6276 6.6276 7.3458 7.3458 7.4074 7.4074 7.4708 7.4708 7.6281 7.6281 7.6966 7.6966 7.8414 7.8414 7.9517 7.9517 7.9725 7.9725 8.7429 8.7429 8.8018 8.8018 9.0430 9.0430 9.1273 9.1273 9.2284 9.2284 9.3208 9.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1530-0.0000 ( 72406 PWs) bands (ev): -15.5357 -15.5357 -15.5352 -15.5352 -15.5346 -15.5346 -15.5341 -15.5341 -13.6983 -13.6983 -13.6983 -13.6983 -13.6977 -13.6977 -13.6977 -13.6977 -13.6853 -13.6853 -13.6853 -13.6853 -13.6846 -13.6846 -13.6846 -13.6846 -11.1515 -11.1515 -11.1514 -11.1514 -11.1485 -11.1485 -11.1484 -11.1484 -11.1440 -11.1440 -11.1440 -11.1440 -11.1381 -11.1381 -11.1381 -11.1381 -11.1120 -11.1120 -11.1120 -11.1120 -11.1099 -11.1099 -11.1099 -11.1099 -7.9803 -7.9803 -7.9626 -7.9626 -7.7999 -7.7999 -7.7848 -7.7848 -7.6603 -7.6603 -7.6570 -7.6570 -7.5423 -7.5423 -7.5123 -7.5123 -7.4672 -7.4672 -7.4549 -7.4549 -7.4382 -7.4382 -7.4200 -7.4200 -4.3336 -4.3336 -4.3259 -4.3259 -4.3228 -4.3228 -4.3130 -4.3130 -3.4237 -3.4237 -3.4162 -3.4162 -3.3091 -3.3091 -3.2914 -3.2914 -2.9448 -2.9448 -2.9307 -2.9307 -2.9246 -2.9246 -2.9094 -2.9094 -2.8677 -2.8677 -2.8539 -2.8539 -2.8450 -2.8450 -2.8265 -2.8265 0.8567 0.8567 0.9163 0.9163 1.0159 1.0159 1.0865 1.0865 1.1412 1.1412 1.2154 1.2154 1.3188 1.3188 1.3505 1.3505 1.5322 1.5322 1.5927 1.5927 1.6398 1.6398 1.7292 1.7292 1.9177 1.9177 1.9801 1.9801 2.1887 2.1887 2.2526 2.2526 2.2763 2.2763 2.3496 2.3496 2.5126 2.5126 2.6032 2.6032 2.6459 2.6459 2.6996 2.6996 2.7190 2.7190 2.7586 2.7586 2.8128 2.8128 2.8708 2.8708 2.8807 2.8807 2.9768 2.9768 3.0687 3.0687 3.0911 3.0911 3.1904 3.1904 3.2323 3.2323 3.3310 3.3310 3.4991 3.4991 3.6030 3.6030 3.7047 3.7047 6.2432 6.2432 6.4307 6.4307 6.4932 6.4932 6.6127 6.6127 7.3732 7.3732 7.4817 7.4817 7.5881 7.5881 7.6439 7.6439 7.7350 7.7350 7.7734 7.7734 7.8978 7.8978 7.9623 7.9623 8.7835 8.7835 8.9183 8.9183 8.9284 8.9284 9.1054 9.1054 9.1568 9.1568 9.2646 9.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-11.1381 -11.1120 -11.1120 -11.1120 -11.1120 -11.1099 -11.1099 -11.1099 -11.1099 -7.9764 -7.9764 -7.9676 -7.9676 -7.7951 -7.7951 -7.7876 -7.7876 -7.6604 -7.6604 -7.6563 -7.6563 -7.5399 -7.5399 -7.5244 -7.5244 -7.4606 -7.4606 -7.4491 -7.4491 -7.4374 -7.4374 -7.4251 -7.4251 -4.3335 -4.3335 -4.3291 -4.3291 -4.3186 -4.3186 -4.3141 -4.3141 -3.4213 -3.4213 -3.4169 -3.4169 -3.3060 -3.3060 -3.2971 -3.2971 -2.9412 -2.9412 -2.9348 -2.9348 -2.9199 -2.9199 -2.9098 -2.9098 -2.8659 -2.8659 -2.8553 -2.8553 -2.8433 -2.8433 -2.8315 -2.8315 0.8769 0.8769 0.9194 0.9194 1.0192 1.0192 1.0686 1.0686 1.1483 1.1483 1.1963 1.1963 1.3155 1.3155 1.3680 1.3680 1.5368 1.5368 1.5816 1.5816 1.6387 1.6387 1.6883 1.6883 1.9223 1.9223 1.9843 1.9843 2.1988 2.1988 2.2434 2.2434 2.3139 2.3139 2.3579 2.3579 2.5139 2.5139 2.5730 2.5730 2.6541 2.6541 2.6918 2.6918 2.7340 2.7340 2.7652 2.7652 2.7918 2.7918 2.8352 2.8352 2.9309 2.9309 2.9918 2.9918 3.0582 3.0582 3.0835 3.0835 3.2065 3.2065 3.2393 3.2393 3.3654 3.3654 3.4645 3.4645 3.6119 3.6119 3.6660 3.6660 6.2865 6.2865 6.3905 6.3905 6.4908 6.4908 6.6172 6.6172 7.4106 7.4106 7.4738 7.4738 7.5965 7.5965 7.6144 7.6144 7.7052 7.7052 7.7814 7.7814 7.9030 7.9030 7.9560 7.9560 8.8393 8.8393 8.9200 8.9200 8.9561 8.9561 9.0317 9.0317 9.1443 9.1443 9.2196 9.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 72346 PWs) bands (ev): -15.5266 -15.5266 -15.5266 -15.5266 -15.5249 -15.5249 -15.5249 -15.5249 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.6837 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2.4211 2.6185 2.6185 2.6185 2.6185 2.6930 2.6930 2.6930 2.6930 2.7427 2.7427 2.7427 2.7427 2.8773 2.8773 2.8773 2.8773 2.9546 2.9546 2.9546 2.9546 3.1168 3.1168 3.1168 3.1168 3.1834 3.1834 3.1834 3.1834 3.5970 3.5970 3.5970 3.5970 6.5443 6.5443 6.5443 6.5443 6.8228 6.8228 6.8228 6.8228 7.5988 7.5988 7.5988 7.5988 7.8675 7.8675 7.8675 7.8675 7.9324 7.9324 7.9324 7.9324 8.1228 8.1228 8.1228 8.1228 8.8935 8.8935 8.8935 8.8935 9.0083 9.0083 9.0083 9.0083 9.4997 9.4998 9.4998 9.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0899 ( 72426 PWs) bands (ev): -15.5266 -15.5266 -15.5266 -15.5266 -15.5249 -15.5249 -15.5249 -15.5249 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -11.1596 -11.1596 -11.1596 -11.1596 -11.1595 -11.1595 -11.1595 -11.1595 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -7.7194 -7.7194 -7.7194 -7.7194 -7.7126 -7.7126 -7.7126 -7.7126 -7.5392 -7.5392 -7.5391 -7.5391 -7.5003 -7.5003 -7.4998 -7.4998 -7.4926 -7.4926 -7.4920 -7.4920 -7.4884 -7.4884 -7.4882 -7.4882 -4.3915 -4.3915 -4.3914 -4.3914 -4.3336 -4.3336 -4.3335 -4.3335 -3.5704 -3.5704 -3.5697 -3.5697 -3.5416 -3.5416 -3.5411 -3.5411 -3.0628 -3.0628 -3.0628 -3.0628 -2.9547 -2.9547 -2.9517 -2.9517 -2.9046 -2.9046 -2.9018 -2.9018 -2.8465 -2.8465 -2.8464 -2.8464 0.6595 0.6595 0.6694 0.6694 0.6917 0.6917 0.7033 0.7033 1.1789 1.1789 1.1987 1.1987 1.2552 1.2552 1.2841 1.2841 1.3881 1.3881 1.4327 1.4327 1.4688 1.4688 1.5267 1.5267 1.9910 1.9910 1.9949 1.9949 2.0878 2.0878 2.0997 2.0997 2.2691 2.2691 2.2701 2.2701 2.4508 2.4508 2.4867 2.4867 2.5751 2.5751 2.5947 2.5947 2.6840 2.6840 2.6871 2.6871 2.7442 2.7442 2.7564 2.7564 2.8584 2.8584 2.8724 2.8724 2.9373 2.9373 2.9451 2.9451 3.1349 3.1349 3.1379 3.1379 3.2232 3.2232 3.2355 3.2355 3.5447 3.5447 3.5465 3.5465 6.5595 6.5595 6.5825 6.5825 6.7876 6.7876 6.8144 6.8144 7.6143 7.6143 7.6240 7.6240 7.8609 7.8609 7.8758 7.8758 7.9274 7.9274 7.9438 7.9438 8.0627 8.0627 8.1081 8.1081 8.8955 8.8955 8.9231 8.9231 8.9974 8.9974 9.0432 9.0432 9.4591 9.4591 9.4731 9.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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-3.0348 -3.0348 -2.9795 -2.9795 -2.9795 -2.9795 -2.8886 -2.8886 -2.8886 -2.8886 -2.8607 -2.8607 -2.8607 -2.8607 0.7668 0.7668 0.7668 0.7668 0.7947 0.7947 0.7947 0.7947 1.0952 1.0952 1.0952 1.0952 1.1528 1.1528 1.1528 1.1528 1.3937 1.3937 1.3937 1.3937 1.4890 1.4890 1.4890 1.4890 1.9272 1.9272 1.9272 1.9272 2.0444 2.0444 2.0444 2.0444 2.2851 2.2851 2.2851 2.2851 2.4075 2.4075 2.4075 2.4075 2.5225 2.5225 2.5225 2.5225 2.6496 2.6496 2.6496 2.6496 2.7735 2.7735 2.7735 2.7735 2.8306 2.8306 2.8306 2.8306 3.0508 3.0508 3.0508 3.0508 3.1114 3.1114 3.1114 3.1114 3.4806 3.4806 3.4806 3.4806 3.6431 3.6431 3.6431 3.6431 6.5512 6.5512 6.5512 6.5512 6.6930 6.6930 6.6930 6.6930 7.5751 7.5751 7.5751 7.5751 7.7365 7.7365 7.7365 7.7365 7.9825 7.9825 7.9825 7.9825 8.1125 8.1125 8.1125 8.1125 9.0172 9.0172 9.0172 9.0172 9.1522 9.1522 9.1522 9.1522 9.3475 9.3476 9.3476 9.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1530 0.0899 ( 72450 PWs) bands (ev): -15.5262 -15.5262 -15.5262 -15.5262 -15.5253 -15.5253 -15.5253 -15.5253 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.7000 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -13.6837 -11.1595 -11.1595 -11.1595 -11.1595 -11.1595 -11.1595 -11.1595 -11.1595 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1381 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -11.1090 -7.7176 -7.7176 -7.7176 -7.7176 -7.7142 -7.7142 -7.7142 -7.7142 -7.5320 -7.5320 -7.5319 -7.5319 -7.5137 -7.5137 -7.5135 -7.5135 -7.4893 -7.4893 -7.4889 -7.4889 -7.4859 -7.4859 -7.4856 -7.4856 -4.3769 -4.3769 -4.3769 -4.3769 -4.3479 -4.3479 -4.3479 -4.3479 -3.5651 -3.5651 -3.5636 -3.5636 -3.5494 -3.5494 -3.5481 -3.5481 -3.0348 -3.0348 -3.0347 -3.0347 -2.9803 -2.9803 -2.9789 -2.9789 -2.8892 -2.8892 -2.8881 -2.8881 -2.8607 -2.8607 -2.8607 -2.8607 0.7574 0.7574 0.7653 0.7653 0.7884 0.7884 0.7981 0.7981 1.1011 1.1011 1.1213 1.1213 1.1386 1.1386 1.1572 1.1572 1.3996 1.3996 1.4100 1.4100 1.4837 1.4837 1.4947 1.4947 1.9110 1.9110 1.9140 1.9140 2.0098 2.0098 2.0107 2.0107 2.2972 2.2972 2.3097 2.3097 2.4172 2.4172 2.4219 2.4219 2.5331 2.5331 2.5511 2.5511 2.6150 2.6150 2.6653 2.6653 2.7767 2.7767 2.7808 2.7808 2.8336 2.8336 2.8346 2.8346 3.0026 3.0026 3.0095 3.0095 3.1196 3.1196 3.1446 3.1446 3.4991 3.4991 3.5047 3.5047 3.6257 3.6257 3.6381 3.6381 6.5588 6.5588 6.5660 6.5660 6.6684 6.6684 6.6764 6.6764 7.5578 7.5578 7.5866 7.5866 7.6991 7.6991 7.7185 7.7185 8.0167 8.0167 8.0217 8.0217 8.1209 8.1209 8.1401 8.1401 8.9827 8.9827 9.0136 9.0136 9.1085 9.1085 9.1481 9.1481 9.3536 9.3536 9.3701 9.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8208 ev ! total energy = -1099.94040594 Ry Harris-Foulkes estimate = -1099.94040594 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -348.72873872 Ry hartree contribution = 249.44456384 Ry xc contribution = -343.90033754 Ry ewald contribution = -656.75589351 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsPbI3.save init_run : 28.60s CPU 23.00s WALL ( 1 calls) electrons : 1119.12s CPU 907.09s WALL ( 1 calls) Called by init_run: wfcinit : 25.15s CPU 20.57s WALL ( 1 calls) potinit : 0.34s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 852.81s CPU 766.63s WALL ( 11 calls) sum_band : 248.09s CPU 127.80s WALL ( 11 calls) v_of_rho : 1.52s CPU 0.78s WALL ( 11 calls) v_h : 0.08s CPU 0.04s WALL ( 11 calls) v_xc : 1.44s CPU 0.73s WALL ( 11 calls) newd : 16.89s CPU 12.05s WALL ( 11 calls) mix_rho : 1.10s CPU 0.61s WALL ( 11 calls) Called by c_bands: init_us_2 : 4.77s CPU 2.52s WALL ( 276 calls) cegterg : 779.96s CPU 727.86s WALL ( 132 calls) Called by sum_band: sum_band:bec : 9.30s CPU 4.71s WALL ( 132 calls) addusdens : 6.14s CPU 3.95s WALL ( 11 calls) Called by *egterg: h_psi : 532.63s CPU 476.94s WALL ( 747 calls) s_psi : 42.10s CPU 42.11s WALL ( 747 calls) g_psi : 0.94s CPU 0.95s WALL ( 603 calls) cdiaghg : 122.19s CPU 122.65s WALL ( 723 calls) cegterg:over : 37.10s CPU 37.10s WALL ( 603 calls) cegterg:upda : 33.83s CPU 33.98s WALL ( 603 calls) cegterg:last : 10.77s CPU 10.81s WALL ( 132 calls) cdiaghg:chol : 4.23s CPU 4.35s WALL ( 723 calls) cdiaghg:inve : 4.02s CPU 4.00s WALL ( 723 calls) cdiaghg:para : 9.24s CPU 9.41s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 434.90s CPU 379.39s WALL ( 747 calls) h_psi:vnl : 95.17s CPU 95.31s WALL ( 747 calls) add_vuspsi : 44.62s CPU 44.82s WALL ( 747 calls) General routines calbec : 101.27s CPU 76.39s WALL ( 879 calls) fft : 3.26s CPU 1.69s WALL ( 211 calls) fftw : 595.55s CPU 457.40s WALL ( 363284 calls) Parallel routines fft_scatter : 396.29s CPU 338.88s WALL ( 363495 calls) PWSCF : 19m59.36s CPU 16m30.16s WALL This run was terminated on: 4: 1:19 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=