Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:20 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 79 79 21 5467 5467 757 Max 80 80 22 5476 5476 764 Sum 5741 5741 1539 393951 393951 54699 bravais-lattice index = 14 lattice parameter (alat) = 12.8653 a.u. unit-cell volume = 2789.9218 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.865255 celldm(2)= 1.058608 celldm(3)= 1.237662 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.058608 0.000000 ) a(3) = ( 0.000000 0.000000 1.237662 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.944637 -0.000000 ) b(3) = ( 0.000000 0.000000 0.807975 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5293038 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6188308 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5293038 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6188308 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2693251), wk = 0.0416667 k( 3) = ( 0.0000000 0.2361593 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2361593 0.2693251), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4723186 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4723186 0.2693251), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2693251), wk = 0.0833333 k( 9) = ( 0.2500000 0.2361593 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2361593 0.2693251), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4723186 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4723186 0.2693251), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2693251), wk = 0.0416667 k( 15) = ( -0.5000000 0.2361593 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2361593 0.2693251), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4723186 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4723186 0.2693251), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 393951 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.85 Mb ( 1394, 134) NL pseudopotentials 3.23 Mb ( 697, 304) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5476) G-vector shells 0.02 Mb ( 2778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.40 Mb ( 1394, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.24 Mb ( 304, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 111.96924, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.8 total cpu time spent up to now is 63.1 secs total energy = -787.33045995 Ry Harris-Foulkes estimate = -787.76198557 Ry estimated scf accuracy < 0.66813528 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 4.1 total cpu time spent up to now is 96.4 secs total energy = -787.48796015 Ry Harris-Foulkes estimate = -787.67531933 Ry estimated scf accuracy < 0.32675504 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 123.1 secs total energy = -787.56895377 Ry Harris-Foulkes estimate = -787.57347565 Ry estimated scf accuracy < 0.01100055 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 7.1 total cpu time spent up to now is 160.2 secs total energy = -787.57225948 Ry Harris-Foulkes estimate = -787.57261646 Ry estimated scf accuracy < 0.00131229 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 3.8 total cpu time spent up to now is 188.1 secs total energy = -787.57250063 Ry Harris-Foulkes estimate = -787.57255214 Ry estimated scf accuracy < 0.00011840 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 214.1 secs total energy = -787.57253270 Ry Harris-Foulkes estimate = -787.57253047 Ry estimated scf accuracy < 0.00000517 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 242.7 secs total energy = -787.57253468 Ry Harris-Foulkes estimate = -787.57253455 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 271.5 secs total energy = -787.57253485 Ry Harris-Foulkes estimate = -787.57253483 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 2.1 total cpu time spent up to now is 300.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 49157 PWs) bands (ev): -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -40.9918 -40.9918 -10.6814 -10.6814 -10.6637 -10.6637 -10.5701 -10.5701 -10.5151 -10.5151 -10.4935 -10.4935 -10.4377 -10.4377 -10.4038 -10.4038 -10.3694 -10.3694 -10.0098 -10.0098 -9.9299 -9.9299 -9.7684 -9.7684 -9.6633 -9.6633 -9.6308 -9.6308 -9.6278 -9.6278 -9.5903 -9.5903 -9.5624 -9.5624 -9.5368 -9.5368 -9.5038 -9.5038 -9.5007 -9.5007 -9.4921 -9.4921 -8.7199 -8.7199 -7.9296 -7.9296 -7.7104 -7.7104 -7.2017 -7.2017 -7.1733 -7.1733 -7.1392 -7.1392 -7.0793 -7.0793 -6.9892 -6.9892 -2.0225 -2.0225 -1.3141 -1.3141 -0.6247 -0.6247 0.3607 0.3607 0.6906 0.6906 0.7825 0.7825 0.8249 0.8249 0.9356 0.9356 1.4221 1.4221 1.5545 1.5545 1.8988 1.8988 2.2285 2.2285 2.4911 2.4911 2.5683 2.5683 2.7006 2.7006 2.8340 2.8340 2.8793 2.8793 2.9412 2.9412 3.2480 3.2480 3.3368 3.3368 3.5899 3.5899 3.6348 3.6348 4.0000 4.0000 4.0943 4.0943 6.0520 6.0520 7.1328 7.1328 7.5392 7.5392 7.6380 7.6380 8.5269 8.5269 8.5467 8.5467 9.1018 9.1018 9.2536 9.2536 9.6700 9.6700 9.7309 9.7309 9.9995 9.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2693 ( 49234 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9918 -40.9918 -10.6828 -10.6750 -10.6717 -10.6615 -10.5642 -10.5599 -10.5433 -10.5339 -10.4798 -10.4600 -10.4542 -10.4348 -10.4058 -10.3878 -10.3874 -10.3684 -10.0206 -9.9869 -9.9636 -9.9141 -9.7748 -9.7143 -9.7140 -9.6714 -9.6342 -9.6323 -9.6174 -9.6085 -9.5891 -9.5845 -9.5814 -9.5692 -9.5299 -9.5283 -9.5153 -9.5126 -9.5035 -9.4983 -9.4963 -9.4910 -8.5889 -8.5777 -8.2568 -8.2410 -7.4349 -7.4154 -7.1971 -7.1934 -7.1678 -7.1663 -7.1469 -7.1256 -7.1186 -7.1050 -7.0865 -7.0709 -1.8651 -1.8619 -1.5414 -1.5340 -0.3389 -0.3168 0.0743 0.1135 0.6647 0.6647 0.7387 0.7390 1.1334 1.1576 1.2169 1.2451 1.3130 1.3864 1.5813 1.6266 1.8641 1.8805 1.9842 2.0152 2.4136 2.4346 2.4836 2.5306 2.7197 2.7242 2.7422 2.7952 2.8718 2.9218 2.9742 3.0428 3.1159 3.1720 3.2419 3.2735 3.3118 3.3400 3.5588 3.5610 3.7103 3.7338 3.9334 3.9486 6.7380 6.7476 7.2545 7.2996 7.8669 7.8938 8.0488 8.1056 8.6097 8.6232 8.6708 8.6938 8.8185 8.8755 8.8977 8.9064 9.3715 9.3749 9.7839 9.8346 9.9904 10.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362-0.0000 ( 49214 PWs) bands (ev): -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -40.9918 -40.9918 -10.6799 -10.6789 -10.6672 -10.6668 -10.5786 -10.5443 -10.5431 -10.4905 -10.4882 -10.4728 -10.4532 -10.4294 -10.4214 -10.4052 -10.3942 -10.3722 -10.0097 -9.9801 -9.9407 -9.9334 -9.7795 -9.7292 -9.7017 -9.6557 -9.6355 -9.6231 -9.6185 -9.6170 -9.6017 -9.5863 -9.5662 -9.5542 -9.5509 -9.5454 -9.5227 -9.5150 -9.5029 -9.4988 -9.4943 -9.4894 -8.6015 -8.5981 -8.0418 -8.0323 -7.6477 -7.6421 -7.3247 -7.3165 -7.1849 -7.1760 -7.1161 -7.1018 -7.0748 -7.0594 -7.0168 -7.0060 -1.9234 -1.9170 -1.4201 -1.4161 -0.4910 -0.4744 0.0324 0.0684 0.7974 0.8074 0.8325 0.8438 0.8740 0.8838 1.1129 1.1292 1.4761 1.5306 1.6203 1.6263 2.0582 2.0802 2.1680 2.1838 2.3564 2.3648 2.5066 2.5337 2.6685 2.6830 2.7023 2.8128 2.9594 3.0417 3.1253 3.1912 3.2111 3.2229 3.2850 3.2930 3.4348 3.4392 3.5778 3.5853 3.7051 3.7289 3.9546 3.9688 6.5652 6.5756 7.3453 7.3556 7.3847 7.3912 7.5485 7.5737 8.1773 8.2573 8.5019 8.5342 8.8879 8.8956 8.9655 9.0214 9.1220 9.1348 9.3578 9.4327 9.7071 9.7483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.2693 ( 49266 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9918 -40.9918 -10.6808 -10.6754 -10.6723 -10.6659 -10.5676 -10.5425 -10.5422 -10.5301 -10.4757 -10.4642 -10.4448 -10.4253 -10.4223 -10.4072 -10.3889 -10.3817 -10.0056 -9.9783 -9.9576 -9.9287 -9.7597 -9.7214 -9.7114 -9.6779 -9.6343 -9.6305 -9.6137 -9.6060 -9.5979 -9.5932 -9.5672 -9.5607 -9.5421 -9.5369 -9.5264 -9.5216 -9.5033 -9.5004 -9.4951 -9.4912 -8.4919 -8.4823 -8.2295 -8.2164 -7.5315 -7.5134 -7.3744 -7.3554 -7.1755 -7.1495 -7.1260 -7.1109 -7.0767 -7.0564 -7.0352 -7.0330 -1.7932 -1.7870 -1.5544 -1.5490 -0.2616 -0.2478 -0.0082 0.0273 0.7057 0.7126 0.8300 0.8511 1.1345 1.1650 1.1812 1.2124 1.3158 1.3513 1.6398 1.6540 1.9521 1.9863 2.1966 2.2766 2.3792 2.4065 2.4301 2.4683 2.5197 2.5620 2.7205 2.7598 2.8421 2.8670 2.9642 3.0217 3.1023 3.1410 3.1778 3.1865 3.4222 3.4791 3.5548 3.6125 3.6250 3.6735 3.8407 3.8706 6.9628 6.9752 7.2802 7.3063 7.6696 7.7125 7.9049 7.9669 8.3794 8.4081 8.6783 8.7196 8.8481 8.8533 9.0694 9.0960 9.2854 9.3182 9.4768 9.5175 9.7431 9.7628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4723 0.0000 ( 49228 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -10.6741 -10.6741 -10.6736 -10.6736 -10.5680 -10.5680 -10.5061 -10.5061 -10.4592 -10.4592 -10.4555 -10.4555 -10.4104 -10.4104 -10.4043 -10.4043 -9.9756 -9.9756 -9.9497 -9.9497 -9.7489 -9.7489 -9.6825 -9.6825 -9.6289 -9.6289 -9.6150 -9.6150 -9.5891 -9.5891 -9.5723 -9.5723 -9.5432 -9.5432 -9.5370 -9.5370 -9.4972 -9.4972 -9.4944 -9.4944 -8.3215 -8.3215 -8.3114 -8.3114 -7.4920 -7.4920 -7.4897 -7.4897 -7.1470 -7.1470 -7.1315 -7.1315 -7.0610 -7.0610 -7.0455 -7.0455 -1.6738 -1.6738 -1.6667 -1.6667 -0.2555 -0.2555 -0.2251 -0.2251 0.8745 0.8745 0.8917 0.8917 1.0479 1.0479 1.0651 1.0651 1.7458 1.7458 1.7810 1.7810 2.1393 2.1393 2.1751 2.1751 2.3577 2.3577 2.3858 2.3858 2.4861 2.4861 2.5243 2.5243 2.9324 2.9324 3.0867 3.0867 3.3436 3.3436 3.4552 3.4552 3.4970 3.4970 3.5057 3.5057 3.7479 3.7479 3.7496 3.7496 6.9745 6.9745 6.9969 6.9969 7.3848 7.3848 7.4226 7.4226 8.1860 8.1861 8.2410 8.2410 8.8892 8.8892 8.9569 8.9569 9.2200 9.2200 9.2204 9.2204 9.7365 9.7368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4723 0.2693 ( 49280 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -10.6747 -10.6747 -10.6741 -10.6741 -10.5560 -10.5560 -10.5262 -10.5262 -10.4617 -10.4617 -10.4388 -10.4388 -10.4189 -10.4189 -10.4011 -10.4011 -9.9704 -9.9704 -9.9576 -9.9576 -9.7330 -9.7330 -9.7004 -9.7004 -9.6289 -9.6289 -9.6198 -9.6198 -9.5818 -9.5818 -9.5660 -9.5660 -9.5453 -9.5453 -9.5367 -9.5367 -9.4988 -9.4988 -9.4964 -9.4964 -8.2925 -8.2925 -8.2869 -8.2869 -7.5549 -7.5549 -7.5513 -7.5513 -7.1350 -7.1350 -7.1241 -7.1241 -7.0390 -7.0390 -7.0280 -7.0280 -1.6455 -1.6455 -1.6419 -1.6419 -0.1379 -0.1379 -0.1199 -0.1199 0.8847 0.8847 0.9249 0.9249 1.0370 1.0370 1.0782 1.0782 1.6979 1.6979 1.7050 1.7050 1.9805 1.9805 2.0297 2.0297 2.2774 2.2774 2.2984 2.2984 2.6303 2.6303 2.7040 2.7040 2.9599 2.9599 3.0701 3.0701 3.2305 3.2305 3.2831 3.2831 3.3803 3.3803 3.4206 3.4206 3.6302 3.6302 3.6594 3.6594 7.3129 7.3129 7.3273 7.3273 7.6601 7.6601 7.6934 7.6934 8.4273 8.4273 8.5016 8.5016 8.9206 8.9206 8.9984 8.9984 9.2252 9.2252 9.2477 9.2477 9.9180 9.9181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 49198 PWs) bands (ev): -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -40.9918 -40.9918 -10.6646 -10.6646 -10.6468 -10.6468 -10.5815 -10.5815 -10.5446 -10.5446 -10.4921 -10.4921 -10.4567 -10.4567 -10.3894 -10.3894 -10.3697 -10.3697 -9.9753 -9.9753 -9.9023 -9.9023 -9.8002 -9.8002 -9.7169 -9.7169 -9.6298 -9.6298 -9.6206 -9.6206 -9.5793 -9.5793 -9.5537 -9.5537 -9.5382 -9.5382 -9.5111 -9.5111 -9.4993 -9.4993 -9.4915 -9.4915 -8.5832 -8.5832 -7.8840 -7.8840 -7.8248 -7.8248 -7.2747 -7.2747 -7.1760 -7.1760 -7.1555 -7.1555 -7.0952 -7.0952 -7.0214 -7.0214 -1.9063 -1.9063 -1.0920 -1.0920 -0.9892 -0.9892 -0.1233 -0.1233 0.9226 0.9226 0.9290 0.9290 1.0547 1.0547 1.4704 1.4704 1.5234 1.5234 1.6312 1.6312 1.8284 1.8284 2.0536 2.0536 2.4133 2.4133 2.5403 2.5403 2.7408 2.7408 2.9077 2.9077 3.0433 3.0433 3.1067 3.1067 3.2426 3.2426 3.2795 3.2795 3.4110 3.4110 3.6252 3.6252 3.6892 3.6892 3.9154 3.9154 6.6346 6.6346 7.0197 7.0197 7.1500 7.1500 7.6307 7.6307 8.6494 8.6494 8.7535 8.7535 8.8468 8.8468 9.0372 9.0372 9.1969 9.1969 9.5235 9.5235 9.6450 9.6450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2693 ( 49234 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9918 -40.9918 -10.6664 -10.6574 -10.6554 -10.6447 -10.5765 -10.5747 -10.5571 -10.5544 -10.4863 -10.4753 -10.4702 -10.4540 -10.3928 -10.3805 -10.3780 -10.3678 -9.9842 -9.9547 -9.9370 -9.8858 -9.8100 -9.7542 -9.7512 -9.7170 -9.6347 -9.6220 -9.6212 -9.6120 -9.5834 -9.5788 -9.5621 -9.5579 -9.5397 -9.5285 -9.5135 -9.5119 -9.5007 -9.4969 -9.4968 -9.4920 -8.4712 -8.4655 -8.1911 -8.1796 -7.5652 -7.5579 -7.3487 -7.3479 -7.1713 -7.1686 -7.1240 -7.1218 -7.1045 -7.1004 -7.0672 -7.0659 -1.7601 -1.7556 -1.4464 -1.4367 -0.5583 -0.5397 -0.2072 -0.1878 0.8484 0.8489 0.9346 0.9530 1.3122 1.3131 1.4234 1.4308 1.4878 1.5736 1.6066 1.6139 1.8937 1.9318 2.0614 2.0694 2.3693 2.3746 2.3963 2.4329 2.6863 2.6926 2.7820 2.8089 2.8430 2.8481 2.9671 2.9712 3.1925 3.1986 3.2274 3.2567 3.3368 3.3379 3.5605 3.5849 3.6064 3.6140 3.7786 3.7811 7.0399 7.0512 7.1415 7.1557 7.7985 7.8193 8.0257 8.0548 8.5683 8.5731 8.7399 8.7654 8.8756 8.9152 9.0111 9.0329 9.3525 9.3626 9.4679 9.5119 9.5871 9.6219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362-0.0000 ( 49278 PWs) bands (ev): -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -40.9918 -40.9918 -10.6653 -10.6608 -10.6493 -10.6492 -10.5914 -10.5635 -10.5620 -10.5368 -10.4853 -10.4651 -10.4568 -10.4476 -10.4047 -10.4009 -10.3956 -10.3736 -9.9769 -9.9432 -9.9120 -9.8990 -9.8138 -9.7685 -9.7451 -9.7131 -9.6271 -9.6270 -9.6161 -9.6103 -9.5897 -9.5820 -9.5660 -9.5610 -9.5452 -9.5289 -9.5177 -9.5105 -9.5049 -9.5028 -9.4941 -9.4903 -8.4729 -8.4721 -7.9404 -7.9337 -7.8015 -7.7975 -7.4024 -7.3936 -7.1758 -7.1657 -7.1537 -7.1388 -7.0941 -7.0780 -7.0439 -7.0359 -1.7942 -1.7880 -1.2262 -1.2217 -0.8603 -0.8488 -0.3277 -0.3091 0.9964 1.0014 1.0331 1.0527 1.1544 1.1809 1.3942 1.4056 1.5709 1.6193 1.7134 1.7749 2.0406 2.0886 2.1342 2.1811 2.2883 2.3377 2.6220 2.6351 2.6738 2.7615 2.7874 2.8607 2.9448 2.9522 3.0110 3.0326 3.1310 3.2109 3.2726 3.2747 3.3664 3.3901 3.5183 3.5702 3.6226 3.6301 3.7585 3.7687 6.9141 6.9236 7.0668 7.0774 7.2143 7.2467 7.5148 7.5286 8.2714 8.3113 8.3717 8.3785 8.5850 8.6518 8.7227 8.7727 9.1253 9.1477 9.4405 9.4771 9.6951 9.7243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.2693 ( 49240 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9918 -40.9918 -10.6655 -10.6574 -10.6555 -10.6488 -10.5817 -10.5639 -10.5586 -10.5513 -10.4799 -10.4676 -10.4607 -10.4450 -10.4097 -10.3991 -10.3872 -10.3764 -9.9720 -9.9453 -9.9255 -9.8975 -9.7972 -9.7624 -9.7510 -9.7247 -9.6315 -9.6234 -9.6138 -9.6043 -9.5952 -9.5850 -9.5692 -9.5589 -9.5403 -9.5255 -9.5199 -9.5141 -9.5058 -9.5015 -9.4954 -9.4918 -8.3793 -8.3710 -8.1474 -8.1354 -7.6328 -7.6165 -7.4636 -7.4457 -7.1907 -7.1813 -7.1527 -7.1477 -7.0845 -7.0693 -7.0618 -7.0509 -1.6648 -1.6579 -1.4150 -1.4067 -0.5799 -0.5695 -0.3110 -0.2955 0.9075 0.9173 1.1246 1.1411 1.3089 1.3313 1.3780 1.4062 1.5488 1.5536 1.7335 1.7733 1.9369 1.9966 2.1190 2.1830 2.2836 2.2996 2.4292 2.4696 2.5295 2.5808 2.6090 2.6556 2.8590 2.8900 2.9282 2.9654 3.1432 3.1962 3.2489 3.2660 3.3650 3.4169 3.5000 3.5510 3.5921 3.6112 3.6965 3.7188 7.0404 7.0611 7.1519 7.1734 7.6817 7.7028 7.8213 7.8592 8.4071 8.4485 8.5024 8.5478 8.7633 8.7968 9.0465 9.0615 9.2639 9.2894 9.4280 9.4423 9.5229 9.5421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4723 0.0000 ( 49292 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -10.6641 -10.6559 -10.6542 -10.6521 -10.5918 -10.5725 -10.5516 -10.5378 -10.4623 -10.4495 -10.4474 -10.4298 -10.4244 -10.4185 -10.4071 -10.4056 -9.9496 -9.9391 -9.9126 -9.9102 -9.7874 -9.7874 -9.7372 -9.7300 -9.6230 -9.6195 -9.6053 -9.6036 -9.6003 -9.5901 -9.5845 -9.5712 -9.5350 -9.5287 -9.5227 -9.5208 -9.5028 -9.5009 -9.4969 -9.4937 -8.2142 -8.2061 -8.2020 -8.1964 -7.6202 -7.6187 -7.6014 -7.5998 -7.1742 -7.1588 -7.1519 -7.1348 -7.0810 -7.0793 -7.0698 -7.0624 -1.5193 -1.5188 -1.5134 -1.5101 -0.6133 -0.6052 -0.5969 -0.5828 1.1103 1.1135 1.1428 1.1504 1.3276 1.3393 1.3422 1.3514 1.7753 1.8061 1.8631 1.8984 2.0829 2.1000 2.1950 2.1950 2.2768 2.3019 2.3104 2.3211 2.6749 2.7197 2.7395 2.8115 2.8348 2.8506 2.9366 2.9737 3.2880 3.2916 3.3284 3.3663 3.3855 3.3914 3.4392 3.4484 3.6163 3.6419 3.6487 3.6767 6.9552 6.9630 6.9712 6.9963 7.1903 7.2311 7.2365 7.2431 8.1136 8.1541 8.1625 8.1841 8.6244 8.6527 8.7092 8.7238 9.1701 9.1757 9.2226 9.2248 9.6652 9.6821 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.2693 ( 49212 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9918 -40.9918 -40.9918 -40.9918 -10.6286 -10.6286 -10.6227 -10.6227 -10.6048 -10.6048 -10.5869 -10.5869 -10.4857 -10.4857 -10.4774 -10.4774 -10.3797 -10.3797 -10.3698 -10.3698 -9.9055 -9.9055 -9.9021 -9.9021 -9.8029 -9.8029 -9.7977 -9.7977 -9.6280 -9.6280 -9.6159 -9.6159 -9.5707 -9.5707 -9.5637 -9.5637 -9.5249 -9.5249 -9.5170 -9.5170 -9.4967 -9.4967 -9.4956 -9.4956 -8.2235 -8.2235 -8.2200 -8.2200 -7.6122 -7.6122 -7.6040 -7.6040 -7.1488 -7.1488 -7.1190 -7.1190 -7.1021 -7.1021 -7.0727 -7.0727 -1.5180 -1.5180 -1.5170 -1.5170 -0.5532 -0.5532 -0.5463 -0.5463 1.1497 1.1497 1.1785 1.1785 1.3139 1.3139 1.3416 1.3416 1.8309 1.8309 1.8635 1.8635 2.0539 2.0539 2.0753 2.0753 2.2165 2.2165 2.2515 2.2515 2.5391 2.5391 2.6446 2.6446 2.8576 2.8576 2.9621 2.9621 3.3012 3.3012 3.3257 3.3257 3.4252 3.4252 3.4736 3.4736 3.5741 3.5741 3.6137 3.6137 7.2491 7.2491 7.2926 7.2926 7.6133 7.6133 7.6292 7.6292 8.6295 8.6295 8.6958 8.6958 8.8858 8.8858 8.9255 8.9255 9.1232 9.1232 9.1741 9.1741 9.8920 9.8921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.0000 ( 49246 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 -40.9919 -40.9919 -40.9919 -40.9919 -10.6306 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2362 0.2693 ( 49264 PWs) bands (ev): -40.9920 -40.9920 -40.9920 -40.9920 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4723 0.0000 ( 49264 PWs) bands (ev): -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -10.6302 -10.6302 -10.6094 -10.6094 -10.6088 -10.6088 -10.6032 -10.6032 -10.4536 -10.4536 -10.4304 -10.4304 -10.4283 -10.4283 -10.4088 -10.4088 -9.8734 -9.8734 -9.8643 -9.8643 -9.8257 -9.8257 -9.8243 -9.8243 -9.6161 -9.6161 -9.6041 -9.6041 -9.5908 -9.5908 -9.5868 -9.5868 -9.5145 -9.5145 -9.5119 -9.5119 -9.5050 -9.5050 -9.5027 -9.5027 -7.9274 -7.9274 -7.9254 -7.9254 -7.9094 -7.9094 -7.9090 -7.9090 -7.1384 -7.1384 -7.1250 -7.1250 -7.1212 -7.1212 -7.1131 -7.1131 -1.1318 -1.1318 -1.1273 -1.1273 -1.1238 -1.1238 -1.1145 -1.1145 1.4141 1.4141 1.4350 1.4350 1.4411 1.4411 1.4527 1.4527 2.0565 2.0565 2.1206 2.1206 2.1436 2.1436 2.1475 2.1475 2.4736 2.4736 2.4758 2.4758 2.4975 2.4975 2.5189 2.5189 3.0045 3.0045 3.0054 3.0054 3.0755 3.0755 3.0869 3.0869 3.3915 3.3915 3.3997 3.3997 3.4284 3.4284 3.4780 3.4780 7.0858 7.0858 7.1037 7.1037 7.1366 7.1366 7.1477 7.1477 8.2616 8.2616 8.2668 8.2668 8.3121 8.3122 8.3466 8.3466 8.9569 8.9583 8.9687 8.9709 8.9978 9.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4723 0.2693 ( 49260 PWs) bands (ev): -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -40.9919 -10.6304 -10.6304 -10.6227 -10.6227 -10.6009 -10.6009 -10.5941 -10.5941 -10.4611 -10.4611 -10.4473 -10.4473 -10.4131 -10.4131 -10.4028 -10.4028 -9.8724 -9.8724 -9.8679 -9.8679 -9.8246 -9.8246 -9.8240 -9.8240 -9.6165 -9.6165 -9.6060 -9.6060 -9.5930 -9.5930 -9.5818 -9.5818 -9.5156 -9.5156 -9.5096 -9.5096 -9.5064 -9.5064 -9.5026 -9.5026 -7.9240 -7.9240 -7.9153 -7.9153 -7.8962 -7.8962 -7.8872 -7.8872 -7.1570 -7.1570 -7.1505 -7.1505 -7.1349 -7.1349 -7.1302 -7.1302 -1.1186 -1.1186 -1.1148 -1.1148 -0.9886 -0.9886 -0.9850 -0.9850 1.3301 1.3301 1.3346 1.3346 1.6021 1.6021 1.6024 1.6024 1.9843 1.9843 2.0045 2.0045 2.1260 2.1260 2.1491 2.1491 2.3083 2.3083 2.3195 2.3195 2.4507 2.4507 2.4955 2.4955 2.7710 2.7710 2.7743 2.7743 3.0650 3.0650 3.1163 3.1163 3.3735 3.3735 3.4031 3.4031 3.4567 3.4567 3.4783 3.4783 7.2495 7.2495 7.2529 7.2529 7.6127 7.6127 7.6137 7.6137 8.3532 8.3532 8.3640 8.3640 8.4396 8.4396 8.4568 8.4568 9.1410 9.1410 9.1581 9.1581 9.4288 9.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2751 ev ! total energy = -787.57253487 Ry Harris-Foulkes estimate = -787.57253487 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.10259879 Ry hartree contribution = 229.94031938 Ry xc contribution = -251.77616281 Ry ewald contribution = -412.63409265 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiInSe2.save init_run : 18.51s CPU 11.56s WALL ( 1 calls) electrons : 425.59s CPU 286.42s WALL ( 1 calls) Called by init_run: wfcinit : 16.49s CPU 10.26s WALL ( 1 calls) potinit : 0.34s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 327.30s CPU 234.96s WALL ( 10 calls) sum_band : 93.74s CPU 48.73s WALL ( 10 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.42s CPU 0.21s WALL ( 10 calls) newd : 4.04s CPU 2.46s WALL ( 10 calls) mix_rho : 0.24s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.76s CPU 0.91s WALL ( 378 calls) cegterg : 310.89s CPU 226.36s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.77s CPU 1.92s WALL ( 180 calls) addusdens : 2.59s CPU 1.77s WALL ( 10 calls) Called by *egterg: h_psi : 248.81s CPU 162.26s WALL ( 760 calls) s_psi : 10.78s CPU 10.62s WALL ( 760 calls) g_psi : 0.40s CPU 0.40s WALL ( 562 calls) cdiaghg : 23.44s CPU 23.58s WALL ( 724 calls) cegterg:over : 13.49s CPU 13.36s WALL ( 562 calls) cegterg:upda : 11.33s CPU 11.31s WALL ( 562 calls) cegterg:last : 4.31s CPU 4.30s WALL ( 180 calls) cdiaghg:chol : 0.98s CPU 1.11s WALL ( 724 calls) cdiaghg:inve : 0.82s CPU 0.83s WALL ( 724 calls) cdiaghg:para : 1.48s CPU 1.66s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 226.10s CPU 140.22s WALL ( 760 calls) h_psi:vnl : 21.16s CPU 20.85s WALL ( 760 calls) add_vuspsi : 10.06s CPU 10.04s WALL ( 760 calls) General routines calbec : 22.17s CPU 16.43s WALL ( 940 calls) fft : 0.98s CPU 0.53s WALL ( 192 calls) fftw : 286.65s CPU 169.28s WALL ( 312712 calls) Parallel routines fft_scatter : 121.33s CPU 83.02s WALL ( 312904 calls) PWSCF : 7m44.85s CPU 5m23.42s WALL This run was terminated on: 18:56:44 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=