Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 9 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 349 349 92 20614 20614 2790 Max 350 350 93 20618 20618 2793 Sum 12595 12595 3323 742201 742201 100493 bravais-lattice index = 14 lattice parameter (alat) = 35.4456 a.u. unit-cell volume = 7678.6791 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 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)= 35.445590 celldm(2)= 0.393666 celldm(3)= 0.455083 celldm(4)= 0.271440 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 0.393666 0.000000 ) a(3) = ( 0.000000 0.123528 0.437997 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.540222 -0.716417 ) b(3) = ( 0.000000 0.000000 2.283118 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 In 13.00 114.81800 In( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0617640 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2189987 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0617640 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2189987 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.7610395), wk = 0.0740741 k( 3) = ( 0.0000000 0.8467407 -0.2388056), wk = 0.0740741 k( 4) = ( 0.0000000 0.8467407 0.5222339), wk = 0.0740741 k( 5) = ( 0.0000000 0.8467407 -0.9998450), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.7610395), wk = 0.1481481 k( 8) = ( 0.3333333 0.8467407 -0.2388056), wk = 0.1481481 k( 9) = ( 0.3333333 0.8467407 0.5222339), wk = 0.1481481 k( 10) = ( 0.3333333 0.8467407 -0.9998450), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 742201 G-vectors FFT dimensions: ( 216, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 18.91 Mb ( 5164, 240) NL pseudopotentials 36.56 Mb ( 2582, 928) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.16 Mb ( 20618) G-vector shells 0.15 Mb ( 20026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 75.64 Mb ( 5164, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 6.80 Mb ( 928, 2, 240) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms starting charge 199.83425, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 36.2 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 7.4 total cpu time spent up to now is 264.8 secs total energy = -1254.02882175 Ry Harris-Foulkes estimate = -1254.42911754 Ry estimated scf accuracy < 0.60141481 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 389.1 secs total energy = -1254.12134927 Ry Harris-Foulkes estimate = -1254.32008569 Ry estimated scf accuracy < 0.34574074 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.9 total cpu time spent up to now is 504.2 secs total energy = -1254.21715002 Ry Harris-Foulkes estimate = -1254.24076012 Ry estimated scf accuracy < 0.05145436 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 8.0 total cpu time spent up to now is 629.6 secs total energy = -1254.22821099 Ry Harris-Foulkes estimate = -1254.22852106 Ry estimated scf accuracy < 0.00148236 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-07, avg # of iterations = 8.0 total cpu time spent up to now is 769.3 secs total energy = -1254.22858737 Ry Harris-Foulkes estimate = -1254.22867495 Ry estimated scf accuracy < 0.00021583 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 875.9 secs total energy = -1254.22864544 Ry Harris-Foulkes estimate = -1254.22865903 Ry estimated scf accuracy < 0.00003035 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.2 total cpu time spent up to now is 987.9 secs total energy = -1254.22865596 Ry Harris-Foulkes estimate = -1254.22865720 Ry estimated scf accuracy < 0.00000357 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1109.1 secs total energy = -1254.22865749 Ry Harris-Foulkes estimate = -1254.22865750 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.3 total cpu time spent up to now is 1235.3 secs total energy = -1254.22865763 Ry Harris-Foulkes estimate = -1254.22865763 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 3.4 total cpu time spent up to now is 1361.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 92753 PWs) bands (ev): -16.8499 -16.8499 -16.8495 -16.8495 -16.8491 -16.8491 -16.8487 -16.8487 -11.9963 -11.9963 -11.9961 -11.9961 -11.9958 -11.9958 -11.9955 -11.9955 -11.9873 -11.9873 -11.9870 -11.9870 -11.9870 -11.9870 -11.9868 -11.9868 -11.2481 -11.2481 -11.2473 -11.2473 -11.2470 -11.2470 -11.2462 -11.2462 -11.1173 -11.1173 -11.1169 -11.1169 -11.1168 -11.1168 -11.1165 -11.1165 -11.1035 -11.1035 -11.1031 -11.1031 -11.1029 -11.1029 -11.1025 -11.1025 -9.3542 -9.3542 -9.2665 -9.2665 -9.2365 -9.2365 -9.1028 -9.1028 -8.7371 -8.7371 -8.6997 -8.6997 -8.6813 -8.6813 -8.6784 -8.6784 -8.6468 -8.6468 -8.6386 -8.6386 -8.5749 -8.5749 -8.5609 -8.5609 -8.5580 -8.5580 -8.5360 -8.5360 -8.5344 -8.5344 -8.5175 -8.5175 -5.6105 -5.6105 -5.6075 -5.6075 -5.6009 -5.6009 -5.6001 -5.6001 -4.1814 -4.1814 -4.1715 -4.1715 -4.1689 -4.1689 -4.1688 -4.1688 -4.1604 -4.1604 -4.1571 -4.1571 -4.1488 -4.1488 -4.1436 -4.1436 -2.5122 -2.5122 -2.4797 -2.4797 -2.3928 -2.3928 -2.3395 -2.3395 -0.3501 -0.3501 -0.3260 -0.3260 -0.2239 -0.2239 -0.2071 -0.2071 -0.1573 -0.1573 -0.1277 -0.1277 0.0571 0.0571 0.0691 0.0691 0.3211 0.3211 0.3550 0.3550 0.5054 0.5054 0.5341 0.5341 0.5852 0.5852 0.8061 0.8061 0.8252 0.8252 0.9766 0.9766 1.0213 1.0213 1.0306 1.0306 1.1155 1.1155 1.1360 1.1360 1.2650 1.2650 1.2846 1.2846 1.3404 1.3404 1.3405 1.3405 1.4205 1.4205 1.5178 1.5178 1.5551 1.5551 1.5738 1.5738 1.6200 1.6200 1.7428 1.7428 1.7675 1.7675 1.8411 1.8411 1.8949 1.8949 1.9326 1.9326 1.9771 1.9771 2.0387 2.0387 2.0721 2.0721 2.1668 2.1668 2.1871 2.1871 2.2380 2.2380 2.4095 2.4095 2.5189 2.5189 2.6062 2.6062 2.6716 2.6716 4.8198 4.8198 5.0490 5.0490 5.1834 5.1834 5.2796 5.2796 6.5585 6.5585 6.8164 6.8164 6.9671 6.9671 7.1269 7.1269 7.1290 7.1290 7.2600 7.2600 7.3497 7.3497 7.4157 7.4157 7.5006 7.5006 7.6369 7.6369 7.6541 7.6541 7.6823 7.6823 7.6952 7.6952 7.7627 7.7627 7.8640 7.8640 7.9015 7.9015 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7610 ( 92788 PWs) bands (ev): -16.8496 -16.8496 -16.8493 -16.8493 -16.8492 -16.8492 -16.8489 -16.8489 -11.9963 -11.9963 -11.9962 -11.9962 -11.9960 -11.9960 -11.9958 -11.9958 -11.9872 -11.9872 -11.9871 -11.9871 -11.9869 -11.9869 -11.9868 -11.9868 -11.2482 -11.2482 -11.2477 -11.2477 -11.2470 -11.2470 -11.2466 -11.2466 -11.1172 -11.1172 -11.1170 -11.1170 -11.1169 -11.1169 -11.1167 -11.1167 -11.1035 -11.1035 -11.1032 -11.1032 -11.1029 -11.1029 -11.1027 -11.1027 -9.2858 -9.2858 -9.2302 -9.2302 -9.2113 -9.2113 -9.1486 -9.1486 -8.7522 -8.7522 -8.7376 -8.7376 -8.7137 -8.7137 -8.7052 -8.7052 -8.6454 -8.6454 -8.6333 -8.6333 -8.5928 -8.5928 -8.5841 -8.5841 -8.5551 -8.5551 -8.5429 -8.5429 -8.5242 -8.5242 -8.5075 -8.5075 -5.6042 -5.6042 -5.6022 -5.6022 -5.5984 -5.5984 -5.5978 -5.5978 -4.1689 -4.1689 -4.1632 -4.1632 -4.1613 -4.1613 -4.1585 -4.1585 -4.1530 -4.1530 -4.1521 -4.1521 -4.1450 -4.1450 -4.1394 -4.1394 -2.4096 -2.4096 -2.3604 -2.3604 -2.3373 -2.3373 -2.2934 -2.2934 -0.2905 -0.2905 -0.2727 -0.2727 -0.1970 -0.1970 -0.1656 -0.1656 -0.1413 -0.1413 -0.0708 -0.0708 0.0319 0.0319 0.1033 0.1033 0.1735 0.1735 0.3119 0.3119 0.4102 0.4102 0.5209 0.5209 0.6442 0.6442 0.7071 0.7071 0.7850 0.7850 0.9363 0.9363 1.0009 1.0009 1.0522 1.0522 1.0676 1.0676 1.1234 1.1234 1.1672 1.1672 1.2247 1.2247 1.2751 1.2751 1.3470 1.3470 1.3782 1.3782 1.4117 1.4117 1.5162 1.5162 1.5930 1.5930 1.6370 1.6370 1.7049 1.7049 1.7460 1.7460 1.7620 1.7620 1.8079 1.8079 1.8535 1.8535 1.8856 1.8856 1.9719 1.9719 2.0298 2.0298 2.1024 2.1024 2.1767 2.1767 2.2543 2.2543 2.2689 2.2689 2.3295 2.3295 2.4266 2.4266 2.4890 2.4890 5.2704 5.2704 5.3699 5.3699 5.3939 5.3939 5.5106 5.5106 6.9362 6.9362 7.1099 7.1099 7.2819 7.2819 7.3069 7.3069 7.3849 7.3849 7.4321 7.4321 7.5291 7.5291 7.5915 7.5915 7.6894 7.6894 7.7633 7.7633 7.8076 7.8076 7.8461 7.8461 7.8639 7.8639 7.9832 7.9833 8.0246 8.0246 8.0624 8.0625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8467-0.2388 ( 92795 PWs) bands (ev): -16.8497 -16.8497 -16.8494 -16.8494 -16.8489 -16.8489 -16.8487 -16.8487 -11.9967 -11.9967 -11.9964 -11.9964 -11.9959 -11.9959 -11.9956 -11.9956 -11.9873 -11.9873 -11.9871 -11.9871 -11.9867 -11.9867 -11.9864 -11.9864 -11.2489 -11.2489 -11.2481 -11.2481 -11.2466 -11.2466 -11.2459 -11.2459 -11.1176 -11.1176 -11.1171 -11.1171 -11.1165 -11.1165 -11.1162 -11.1162 -11.1037 -11.1037 -11.1032 -11.1032 -11.1030 -11.1030 -11.1026 -11.1026 -9.2686 -9.2686 -9.2066 -9.2066 -9.1936 -9.1936 -9.1175 -9.1175 -8.7741 -8.7741 -8.7686 -8.7686 -8.7303 -8.7303 -8.6824 -8.6824 -8.6357 -8.6357 -8.6273 -8.6273 -8.6202 -8.6202 -8.5790 -8.5790 -8.5699 -8.5699 -8.5609 -8.5609 -8.5334 -8.5334 -8.5206 -8.5206 -5.6077 -5.6077 -5.6023 -5.6023 -5.5998 -5.5998 -5.5945 -5.5945 -4.1832 -4.1832 -4.1733 -4.1733 -4.1691 -4.1691 -4.1643 -4.1643 -4.1485 -4.1485 -4.1469 -4.1469 -4.1391 -4.1391 -4.1357 -4.1357 -2.4746 -2.4746 -2.4455 -2.4455 -2.4236 -2.4236 -2.4014 -2.4014 -0.3196 -0.3196 -0.2586 -0.2586 -0.1892 -0.1892 -0.1248 -0.1248 -0.0687 -0.0687 -0.0093 -0.0093 0.0487 0.0487 0.1156 0.1156 0.3330 0.3330 0.3945 0.3945 0.4964 0.4964 0.5550 0.5550 0.5958 0.5958 0.6478 0.6478 0.7581 0.7581 0.8911 0.8911 0.9938 0.9938 1.0827 1.0827 1.1145 1.1145 1.1365 1.1365 1.2488 1.2488 1.2938 1.2938 1.3424 1.3424 1.3965 1.3965 1.4578 1.4578 1.5134 1.5134 1.5776 1.5776 1.6252 1.6252 1.6711 1.6711 1.7068 1.7068 1.7875 1.7875 1.8408 1.8408 1.8963 1.8963 1.9814 1.9814 2.0129 2.0129 2.0494 2.0494 2.1236 2.1236 2.1462 2.1462 2.1934 2.1934 2.2116 2.2116 2.2857 2.2857 2.3105 2.3105 2.6102 2.6102 2.6397 2.6397 4.9525 4.9525 5.0438 5.0438 5.1000 5.1000 5.2276 5.2276 6.7109 6.7109 6.8291 6.8291 6.8489 6.8489 6.9668 6.9668 7.1331 7.1331 7.2562 7.2562 7.3029 7.3029 7.3726 7.3726 7.4236 7.4236 7.4786 7.4786 7.5663 7.5663 7.5945 7.5945 7.7272 7.7272 7.7946 7.7946 7.9380 7.9380 7.9973 7.9974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8467 0.5222 ( 92806 PWs) bands (ev): -16.8495 -16.8495 -16.8492 -16.8492 -16.8491 -16.8491 -16.8488 -16.8488 -11.9964 -11.9964 -11.9964 -11.9964 -11.9963 -11.9963 -11.9961 -11.9961 -11.9872 -11.9872 -11.9870 -11.9870 -11.9867 -11.9867 -11.9866 -11.9866 -11.2481 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1.1632 1.1632 1.2373 1.2373 1.2661 1.2661 1.3043 1.3043 1.3470 1.3470 1.3909 1.3909 1.4730 1.4730 1.4869 1.4869 1.5860 1.5860 1.6265 1.6265 1.6660 1.6660 1.7120 1.7120 1.7625 1.7625 1.8679 1.8679 1.9150 1.9150 1.9656 1.9656 1.9826 1.9826 2.0299 2.0299 2.0420 2.0420 2.0866 2.0866 2.1418 2.1418 2.1845 2.1845 2.2622 2.2622 2.3389 2.3389 2.4204 2.4204 5.2232 5.2232 5.3483 5.3483 5.3824 5.3824 5.5252 5.5252 7.0106 7.0106 7.0862 7.0862 7.1940 7.1940 7.2602 7.2602 7.3619 7.3619 7.4046 7.4046 7.4462 7.4462 7.5577 7.5577 7.5808 7.5808 7.6717 7.6717 7.7173 7.7173 7.7726 7.7726 7.8271 7.8271 7.9016 7.9016 7.9940 7.9940 8.0990 8.0990 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 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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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8467-0.9998 ( 92782 PWs) bands (ev): -16.8493 -16.8493 -16.8493 -16.8493 -16.8490 -16.8490 -16.8489 -16.8489 -11.9968 -11.9968 -11.9964 -11.9964 -11.9961 -11.9961 -11.9958 -11.9958 -11.9874 -11.9874 -11.9869 -11.9869 -11.9867 -11.9867 -11.9865 -11.9865 -11.2491 -11.2491 -11.2484 -11.2484 -11.2467 -11.2467 -11.2462 -11.2462 -11.1174 -11.1174 -11.1172 -11.1172 -11.1166 -11.1166 -11.1163 -11.1163 -11.1038 -11.1038 -11.1033 -11.1033 -11.1031 -11.1031 -11.1027 -11.1027 -9.1872 -9.1872 -9.1766 -9.1766 -9.1569 -9.1569 -9.1503 -9.1503 -8.8054 -8.8054 -8.7904 -8.7904 -8.7318 -8.7318 -8.6938 -8.6938 -8.6658 -8.6658 -8.6628 -8.6628 -8.6218 -8.6218 -8.6038 -8.6038 -8.5888 -8.5888 -8.5674 -8.5674 -8.5323 -8.5323 -8.5017 -8.5017 -5.6017 -5.6017 -5.5989 -5.5989 -5.5936 -5.5936 -5.5932 -5.5932 -4.1697 -4.1697 -4.1649 -4.1649 -4.1585 -4.1585 -4.1527 -4.1527 -4.1470 -4.1470 -4.1426 -4.1426 -4.1346 -4.1346 -4.1335 -4.1335 -2.4199 -2.4199 -2.3829 -2.3829 -2.3312 -2.3312 -2.2796 -2.2796 -0.2912 -0.2912 -0.2357 -0.2357 -0.1162 -0.1162 -0.0656 -0.0656 -0.0290 -0.0290 -0.0027 -0.0027 0.0552 0.0552 0.0899 0.0899 0.2274 0.2274 0.2980 0.2980 0.4152 0.4152 0.4986 0.4986 0.6228 0.6228 0.6750 0.6750 0.7453 0.7453 0.8674 0.8674 0.9675 0.9675 1.0469 1.0469 1.1158 1.1158 1.1558 1.1558 1.2082 1.2082 1.2493 1.2493 1.3449 1.3449 1.3837 1.3837 1.4235 1.4235 1.4488 1.4488 1.5059 1.5059 1.5500 1.5500 1.6620 1.6620 1.6850 1.6850 1.7527 1.7527 1.7982 1.7982 1.8343 1.8343 1.8737 1.8737 1.9277 1.9277 1.9657 1.9657 2.0199 2.0199 2.0767 2.0767 2.1277 2.1277 2.1457 2.1457 2.2627 2.2627 2.2953 2.2953 2.3415 2.3415 2.3875 2.3875 5.1270 5.1270 5.2696 5.2696 5.4799 5.4799 5.5918 5.5918 6.9900 6.9901 7.1550 7.1550 7.1874 7.1874 7.2390 7.2390 7.2658 7.2658 7.3943 7.3943 7.4500 7.4500 7.4781 7.4781 7.5968 7.5968 7.6399 7.6399 7.7516 7.7516 7.8167 7.8167 7.9001 7.9001 7.9886 7.9886 8.0544 8.0544 8.1024 8.1024 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 92695 PWs) bands (ev): -16.8498 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-0.1541 -0.1541 -0.1274 -0.1274 0.0509 0.0509 0.0652 0.0652 0.3275 0.3275 0.3453 0.3453 0.5174 0.5174 0.5337 0.5337 0.6001 0.6001 0.6763 0.6763 0.9458 0.9458 0.9776 0.9776 1.0140 1.0140 1.0289 1.0289 1.1520 1.1520 1.1695 1.1695 1.2408 1.2408 1.2518 1.2518 1.3114 1.3114 1.3376 1.3376 1.4549 1.4549 1.4974 1.4974 1.5514 1.5514 1.5744 1.5744 1.6526 1.6526 1.7086 1.7086 1.7671 1.7671 1.8069 1.8069 1.9261 1.9261 1.9540 1.9540 2.0071 2.0071 2.0356 2.0356 2.0808 2.0808 2.1479 2.1479 2.1982 2.1982 2.2313 2.2313 2.4136 2.4136 2.4683 2.4683 2.6236 2.6236 2.6554 2.6554 4.8806 4.8806 4.9913 4.9913 5.2229 5.2229 5.2676 5.2676 6.6255 6.6255 6.8092 6.8092 6.8706 6.8706 6.9948 6.9948 7.2267 7.2267 7.2467 7.2467 7.3338 7.3338 7.4133 7.4133 7.5240 7.5240 7.6101 7.6101 7.6668 7.6668 7.6908 7.6908 7.7325 7.7326 7.7894 7.7894 7.8853 7.8853 7.9580 7.9581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.7610 ( 92829 PWs) bands (ev): -16.8495 -16.8495 -16.8494 -16.8494 -16.8491 -16.8491 -16.8490 -16.8490 -11.9963 -11.9963 -11.9962 -11.9962 -11.9959 -11.9959 -11.9959 -11.9959 -11.9872 -11.9872 -11.9871 -11.9871 -11.9869 -11.9869 -11.9869 -11.9869 -11.2482 -11.2482 -11.2477 -11.2477 -11.2470 -11.2470 -11.2466 -11.2466 -11.1172 -11.1172 -11.1170 -11.1170 -11.1168 -11.1168 -11.1167 -11.1167 -11.1035 -11.1035 -11.1031 -11.1031 -11.1030 -11.1030 -11.1027 -11.1027 -9.2777 -9.2777 -9.2552 -9.2552 -9.1844 -9.1844 -9.1584 -9.1584 -8.7493 -8.7493 -8.7325 -8.7325 -8.7252 -8.7252 -8.7067 -8.7067 -8.6397 -8.6397 -8.6340 -8.6340 -8.5941 -8.5941 -8.5873 -8.5873 -8.5489 -8.5489 -8.5354 -8.5354 -8.5276 -8.5276 -8.5133 -8.5133 -5.6037 -5.6037 -5.6026 -5.6026 -5.5983 -5.5983 -5.5980 -5.5980 -4.1673 -4.1673 -4.1641 -4.1641 -4.1615 -4.1615 -4.1599 -4.1599 -4.1531 -4.1531 -4.1519 -4.1519 -4.1433 -4.1433 -4.1404 -4.1404 -2.4015 -2.4015 -2.3803 -2.3803 -2.3188 -2.3188 -2.3000 -2.3000 -0.2841 -0.2841 -0.2741 -0.2741 -0.2000 -0.2000 -0.1785 -0.1785 -0.1208 -0.1208 -0.0841 -0.0841 0.0361 0.0361 0.1021 0.1021 0.1877 0.1877 0.2812 0.2812 0.4319 0.4319 0.5159 0.5159 0.6273 0.6273 0.6799 0.6799 0.8591 0.8591 0.9371 0.9371 0.9926 0.9926 1.0246 1.0246 1.0776 1.0776 1.1046 1.1046 1.2006 1.2006 1.2274 1.2274 1.2740 1.2740 1.3272 1.3272 1.3680 1.3680 1.4152 1.4152 1.5391 1.5391 1.5791 1.5791 1.6410 1.6410 1.6942 1.6942 1.7330 1.7330 1.7540 1.7540 1.8246 1.8246 1.8457 1.8457 1.9163 1.9163 1.9532 1.9532 2.0370 2.0370 2.1176 2.1176 2.1713 2.1713 2.2129 2.2129 2.2930 2.2930 2.3215 2.3215 2.4378 2.4378 2.4891 2.4891 5.2832 5.2832 5.3249 5.3249 5.4445 5.4445 5.5022 5.5022 6.9836 6.9836 7.0736 7.0736 7.2690 7.2690 7.3023 7.3023 7.3747 7.3747 7.4170 7.4170 7.5386 7.5386 7.5684 7.5684 7.6039 7.6039 7.6452 7.6452 7.8490 7.8490 7.8851 7.8851 7.8956 7.8956 7.9518 7.9518 8.0235 8.0235 8.0843 8.0843 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8467-0.2388 ( 92773 PWs) bands (ev): -16.8496 -16.8496 -16.8495 -16.8495 -16.8488 -16.8488 -16.8487 -16.8487 -11.9966 -11.9966 -11.9965 -11.9965 -11.9959 -11.9959 -11.9957 -11.9957 -11.9873 -11.9873 -11.9872 -11.9872 -11.9866 -11.9866 -11.9864 -11.9864 -11.2488 -11.2488 -11.2483 -11.2483 -11.2465 -11.2465 -11.2460 -11.2460 -11.1176 -11.1176 -11.1171 -11.1171 -11.1164 -11.1164 -11.1163 -11.1163 -11.1037 -11.1037 -11.1033 -11.1033 -11.1028 -11.1028 -11.1027 -11.1027 -9.2602 -9.2602 -9.2363 -9.2363 -9.1604 -9.1604 -9.1295 -9.1295 -8.7719 -8.7719 -8.7691 -8.7691 -8.7233 -8.7233 -8.7017 -8.7017 -8.6302 -8.6302 -8.6270 -8.6270 -8.6062 -8.6062 -8.5829 -8.5829 -8.5723 -8.5723 -8.5657 -8.5657 -8.5291 -8.5291 -8.5228 -8.5228 -5.6068 -5.6068 -5.6043 -5.6043 -5.5985 -5.5985 -5.5948 -5.5948 -4.1819 -4.1819 -4.1775 -4.1775 -4.1664 -4.1664 -4.1633 -4.1633 -4.1491 -4.1491 -4.1475 -4.1475 -4.1389 -4.1389 -4.1356 -4.1356 -2.4692 -2.4692 -2.4557 -2.4557 -2.4148 -2.4148 -2.4047 -2.4047 -0.3122 -0.3122 -0.2843 -0.2843 -0.1677 -0.1677 -0.1409 -0.1409 -0.0467 -0.0467 -0.0077 -0.0077 0.0600 0.0600 0.0931 0.0931 0.3338 0.3338 0.3832 0.3832 0.4929 0.4929 0.5347 0.5347 0.6077 0.6077 0.6446 0.6446 0.8037 0.8037 0.8807 0.8807 0.9976 0.9976 1.0630 1.0630 1.1194 1.1194 1.1570 1.1570 1.2242 1.2242 1.2982 1.2982 1.3557 1.3557 1.3859 1.3859 1.4630 1.4630 1.5260 1.5260 1.5629 1.5629 1.5981 1.5981 1.6879 1.6879 1.7043 1.7043 1.8095 1.8095 1.8341 1.8341 1.9181 1.9181 1.9663 1.9663 2.0166 2.0166 2.0659 2.0659 2.1172 2.1172 2.1361 2.1361 2.1856 2.1856 2.2146 2.2146 2.2845 2.2845 2.2975 2.2975 2.6140 2.6140 2.6301 2.6301 4.9689 4.9689 5.0123 5.0123 5.1508 5.1508 5.2090 5.2090 6.7800 6.7800 6.8332 6.8332 6.8664 6.8664 6.9516 6.9516 7.0879 7.0879 7.1564 7.1564 7.2914 7.2914 7.3437 7.3437 7.4579 7.4579 7.4941 7.4941 7.5752 7.5752 7.6210 7.6210 7.6984 7.6984 7.8066 7.8066 7.9051 7.9051 7.9907 7.9908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8467 0.5222 ( 92776 PWs) bands (ev): -16.8494 -16.8494 -16.8493 -16.8493 -16.8490 -16.8490 -16.8489 -16.8489 -11.9964 -11.9964 -11.9964 -11.9964 -11.9963 -11.9963 -11.9961 -11.9961 -11.9872 -11.9872 -11.9870 -11.9870 -11.9867 -11.9867 -11.9866 -11.9866 -11.2481 -11.2481 -11.2480 -11.2480 -11.2474 -11.2474 -11.2468 -11.2468 -11.1172 -11.1172 -11.1169 -11.1169 -11.1168 -11.1168 -11.1166 -11.1166 -11.1039 -11.1039 -11.1033 -11.1033 -11.1030 -11.1030 -11.1027 -11.1027 -9.2290 -9.2290 -9.2066 -9.2066 -9.1387 -9.1387 -9.1111 -9.1111 -8.7333 -8.7333 -8.7297 -8.7297 -8.7203 -8.7203 -8.7009 -8.7009 -8.6899 -8.6899 -8.6758 -8.6758 -8.6556 -8.6556 -8.6481 -8.6481 -8.5687 -8.5687 -8.5480 -8.5480 -8.5440 -8.5440 -8.5399 -8.5399 -5.6011 -5.6011 -5.5992 -5.5992 -5.5945 -5.5945 -5.5921 -5.5921 -4.1651 -4.1651 -4.1623 -4.1623 -4.1588 -4.1588 -4.1569 -4.1569 -4.1473 -4.1473 -4.1417 -4.1417 -4.1387 -4.1387 -4.1348 -4.1348 -2.4040 -2.4040 -2.3812 -2.3812 -2.3230 -2.3230 -2.3060 -2.3060 -0.2738 -0.2738 -0.2565 -0.2565 -0.1934 -0.1934 -0.1614 -0.1614 -0.0307 -0.0307 -0.0008 -0.0008 0.0906 0.0906 0.1288 0.1288 0.2846 0.2846 0.3501 0.3501 0.4814 0.4814 0.5476 0.5476 0.6052 0.6052 0.6602 0.6602 0.8042 0.8042 0.8632 0.8632 0.9550 0.9550 1.0578 1.0578 1.1264 1.1264 1.1488 1.1488 1.2532 1.2532 1.2639 1.2639 1.3055 1.3055 1.3398 1.3398 1.4038 1.4038 1.4549 1.4549 1.5038 1.5038 1.5833 1.5833 1.6154 1.6154 1.6389 1.6389 1.7342 1.7342 1.7654 1.7654 1.8798 1.8798 1.9179 1.9179 1.9614 1.9614 1.9941 1.9941 2.0139 2.0139 2.0607 2.0607 2.0896 2.0896 2.1352 2.1352 2.1938 2.1938 2.2406 2.2406 2.3517 2.3517 2.4085 2.4085 5.2397 5.2397 5.2878 5.2878 5.4506 5.4506 5.5078 5.5078 7.0423 7.0423 7.1162 7.1162 7.1663 7.1663 7.2122 7.2122 7.3497 7.3497 7.3860 7.3860 7.5043 7.5043 7.5457 7.5457 7.6160 7.6160 7.6715 7.6715 7.6840 7.6840 7.7299 7.7299 7.7981 7.7981 7.8528 7.8528 8.0102 8.0102 8.0656 8.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8467-0.9998 ( 92827 PWs) bands (ev): -16.8493 -16.8493 -16.8493 -16.8493 -16.8490 -16.8490 -16.8489 -16.8489 -11.9967 -11.9967 -11.9965 -11.9965 -11.9960 -11.9960 -11.9958 -11.9958 -11.9874 -11.9874 -11.9869 -11.9869 -11.9867 -11.9867 -11.9865 -11.9865 -11.2491 -11.2491 -11.2485 -11.2485 -11.2466 -11.2466 -11.2462 -11.2462 -11.1174 -11.1174 -11.1172 -11.1172 -11.1166 -11.1166 -11.1163 -11.1163 -11.1038 -11.1038 -11.1033 -11.1033 -11.1031 -11.1031 -11.1027 -11.1027 -9.1850 -9.1850 -9.1799 -9.1799 -9.1547 -9.1547 -9.1515 -9.1515 -8.8025 -8.8025 -8.7940 -8.7940 -8.7227 -8.7227 -8.7038 -8.7038 -8.6652 -8.6652 -8.6638 -8.6638 -8.6190 -8.6190 -8.6063 -8.6063 -8.5862 -8.5862 -8.5729 -8.5729 -8.5224 -8.5224 -8.5071 -8.5071 -5.6016 -5.6016 -5.5991 -5.5991 -5.5935 -5.5935 -5.5932 -5.5932 -4.1695 -4.1695 -4.1662 -4.1662 -4.1571 -4.1571 -4.1516 -4.1516 -4.1480 -4.1480 -4.1431 -4.1431 -4.1358 -4.1358 -4.1322 -4.1322 -2.4137 -2.4137 -2.3967 -2.3967 -2.3137 -2.3137 -2.2894 -2.2894 -0.2823 -0.2823 -0.2534 -0.2534 -0.1098 -0.1098 -0.0741 -0.0741 -0.0180 -0.0180 0.0009 0.0009 0.0563 0.0563 0.1001 0.1001 0.2267 0.2267 0.2743 0.2743 0.4152 0.4152 0.4976 0.4976 0.6369 0.6369 0.6606 0.6606 0.7660 0.7660 0.8550 0.8550 0.9883 0.9883 1.0474 1.0474 1.1151 1.1151 1.1543 1.1543 1.2042 1.2042 1.2362 1.2362 1.3350 1.3350 1.3861 1.3861 1.4077 1.4077 1.4626 1.4626 1.4763 1.4763 1.5953 1.5953 1.6532 1.6532 1.6806 1.6806 1.7550 1.7550 1.7932 1.7932 1.8479 1.8479 1.8828 1.8828 1.9175 1.9175 1.9781 1.9781 2.0134 2.0134 2.0882 2.0882 2.1256 2.1256 2.1323 2.1323 2.2478 2.2478 2.3095 2.3095 2.3413 2.3413 2.3834 2.3834 5.1568 5.1568 5.2371 5.2371 5.5111 5.5111 5.5663 5.5663 7.0474 7.0474 7.1352 7.1352 7.1712 7.1712 7.2191 7.2191 7.2956 7.2956 7.3681 7.3681 7.4449 7.4449 7.5000 7.5000 7.5674 7.5674 7.6129 7.6129 7.7362 7.7362 7.8040 7.8040 7.8996 7.8996 7.9268 7.9268 8.0519 8.0519 8.1392 8.1392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4708 ev ! total energy = -1254.22865764 Ry Harris-Foulkes estimate = -1254.22865764 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.87525075 Ry hartree contribution = 300.06923863 Ry xc contribution = -462.68089277 Ry ewald contribution = -663.74175275 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsInI4.save init_run : 42.31s CPU 33.57s WALL ( 1 calls) electrons : 1683.35s CPU 1326.58s WALL ( 1 calls) Called by init_run: wfcinit : 35.62s CPU 27.95s WALL ( 1 calls) potinit : 1.10s CPU 1.05s WALL ( 1 calls) Called by electrons: c_bands : 1268.62s CPU 1095.91s WALL ( 11 calls) sum_band : 389.77s CPU 211.15s WALL ( 11 calls) v_of_rho : 1.05s CPU 0.55s WALL ( 11 calls) v_h : 0.08s CPU 0.04s WALL ( 11 calls) v_xc : 0.97s CPU 0.51s WALL ( 11 calls) newd : 23.99s CPU 18.30s WALL ( 11 calls) mix_rho : 1.15s CPU 0.62s WALL ( 11 calls) Called by c_bands: init_us_2 : 12.95s CPU 6.88s WALL ( 230 calls) cegterg : 1143.67s CPU 1002.79s WALL ( 110 calls) Called by sum_band: sum_band:bec : 10.08s CPU 5.51s WALL ( 110 calls) addusdens : 15.97s CPU 10.59s WALL ( 11 calls) Called by *egterg: h_psi : 783.85s CPU 627.55s WALL ( 605 calls) s_psi : 104.73s CPU 104.75s WALL ( 605 calls) g_psi : 2.60s CPU 2.63s WALL ( 485 calls) cdiaghg : 78.30s CPU 79.52s WALL ( 585 calls) cegterg:over : 80.48s CPU 80.38s WALL ( 485 calls) cegterg:upda : 66.25s CPU 71.60s WALL ( 485 calls) cegterg:last : 24.17s CPU 24.18s WALL ( 110 calls) cdiaghg:chol : 5.31s CPU 5.48s WALL ( 585 calls) cdiaghg:inve : 3.97s CPU 4.07s WALL ( 585 calls) cdiaghg:para : 7.90s CPU 7.86s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 563.00s CPU 406.82s WALL ( 605 calls) h_psi:vnl : 215.11s CPU 215.16s WALL ( 605 calls) add_vuspsi : 103.89s CPU 104.06s WALL ( 605 calls) General routines calbec : 195.35s CPU 162.69s WALL ( 715 calls) fft : 2.36s CPU 1.24s WALL ( 211 calls) fftw : 731.71s CPU 470.33s WALL ( 356544 calls) Parallel routines fft_scatter : 153.23s CPU 127.94s WALL ( 356755 calls) PWSCF : 29m15.68s CPU 23m51.20s WALL This run was terminated on: 0:56: 0 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=