Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 27 7 3295 1379 200 Max 50 28 8 3302 1406 208 Sum 3541 1991 555 237453 100191 14695 bravais-lattice index = 14 lattice parameter (alat) = 11.3482 a.u. unit-cell volume = 2376.9012 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 11.348183 celldm(2)= 1.057017 celldm(3)= 1.556634 celldm(4)= 0.151416 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 1.057017 0.000000 ) a(3) = ( 0.000000 0.235699 1.538686 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.946058 -0.144919 ) b(3) = ( 0.000000 0.000000 0.649905 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 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 ) ( 0.1178497 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7693432 ) 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 ) ( -0.1178497 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7693432 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2166350), wk = 0.0333333 k( 3) = ( 0.0000000 0.2365146 -0.0362298), wk = 0.0333333 k( 4) = ( 0.0000000 0.2365146 0.1804052), wk = 0.0333333 k( 5) = ( 0.0000000 0.2365146 -0.2528648), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4730292 0.0724597), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4730292 0.2890947), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2166350), wk = 0.0666667 k( 10) = ( 0.2000000 0.2365146 -0.0362298), wk = 0.0666667 k( 11) = ( 0.2000000 0.2365146 0.1804052), wk = 0.0666667 k( 12) = ( 0.2000000 0.2365146 -0.2528648), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4730292 0.0724597), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4730292 0.2890947), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2166350), wk = 0.0666667 k( 17) = ( 0.4000000 0.2365146 -0.0362298), wk = 0.0666667 k( 18) = ( 0.4000000 0.2365146 0.1804052), wk = 0.0666667 k( 19) = ( 0.4000000 0.2365146 -0.2528648), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4730292 0.0724597), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4730292 0.2890947), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 237453 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 100191 G-vectors FFT dimensions: ( 50, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 350, 116) NL pseudopotentials 1.24 Mb ( 175, 464) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3299) G-vector shells 0.03 Mb ( 3299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 350, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.64 Mb ( 464, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99965, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 33.6 secs total energy = -410.10152877 Ry Harris-Foulkes estimate = -410.22546065 Ry estimated scf accuracy < 0.32992231 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 49.3 secs total energy = -410.10901620 Ry Harris-Foulkes estimate = -410.16441805 Ry estimated scf accuracy < 0.08857676 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 65.1 secs total energy = -410.13042226 Ry Harris-Foulkes estimate = -410.15957728 Ry estimated scf accuracy < 0.06788375 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 2.2 total cpu time spent up to now is 77.0 secs total energy = -410.14365983 Ry Harris-Foulkes estimate = -410.14407404 Ry estimated scf accuracy < 0.00097528 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 7.2 total cpu time spent up to now is 96.5 secs total energy = -410.14409719 Ry Harris-Foulkes estimate = -410.14414429 Ry estimated scf accuracy < 0.00012662 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 108.0 secs total energy = -410.14411462 Ry Harris-Foulkes estimate = -410.14411784 Ry estimated scf accuracy < 0.00000781 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 122.1 secs total energy = -410.14411712 Ry Harris-Foulkes estimate = -410.14411802 Ry estimated scf accuracy < 0.00000193 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 134.6 secs total energy = -410.14411749 Ry Harris-Foulkes estimate = -410.14411754 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.6 total cpu time spent up to now is 147.5 secs total energy = -410.14411751 Ry Harris-Foulkes estimate = -410.14411752 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12527 PWs) bands (ev): -15.7247 -15.7247 -15.6531 -15.6531 -14.5108 -14.5108 -14.4695 -14.4695 -12.5083 -12.5083 -12.5062 -12.5062 -12.4859 -12.4859 -12.4406 -12.4406 -12.2475 -12.2475 -12.1572 -12.1572 -10.1195 -10.1195 -10.0031 -10.0031 -7.7966 -7.7966 -7.6300 -7.6300 -5.7144 -5.7144 -5.3413 -5.3413 -4.2636 -4.2636 -4.1855 -4.1855 -3.8381 -3.8381 -3.8087 -3.8087 -3.3664 -3.3664 -3.3331 -3.3331 -3.1679 -3.1679 -2.9622 -2.9622 -2.8043 -2.8043 -2.5775 -2.5775 -0.9834 -0.9834 -0.7656 -0.7656 -0.4053 -0.4053 -0.1707 -0.1707 -0.1551 -0.1551 -0.0224 -0.0224 0.0043 0.0043 0.0813 0.0813 0.4701 0.4701 0.4865 0.4865 0.4978 0.4978 0.8350 0.8350 0.8454 0.8454 0.9440 0.9440 1.1098 1.1098 1.1555 1.1555 1.4345 1.4345 1.7179 1.7179 1.7706 1.7706 2.1280 2.1280 2.2738 2.2738 2.3536 2.3536 5.2943 5.2943 5.3532 5.3532 6.3002 6.3002 6.5598 6.5598 6.9138 6.9138 7.1730 7.1730 7.3070 7.3070 7.3600 7.3600 7.4513 7.4513 7.6517 7.6517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166 ( 12503 PWs) bands (ev): -15.7074 -15.7074 -15.6717 -15.6717 -14.4999 -14.4999 -14.4793 -14.4793 -12.5111 -12.5111 -12.4969 -12.4969 -12.4826 -12.4826 -12.4531 -12.4531 -12.2235 -12.2235 -12.1786 -12.1786 -10.0911 -10.0911 -10.0330 -10.0330 -7.7573 -7.7573 -7.6743 -7.6743 -5.6159 -5.6159 -5.4283 -5.4283 -4.2504 -4.2504 -4.2099 -4.2099 -3.8353 -3.8353 -3.8190 -3.8190 -3.3745 -3.3745 -3.3545 -3.3545 -3.1269 -3.1269 -3.0327 -3.0327 -2.7166 -2.7166 -2.6114 -2.6114 -0.9589 -0.9589 -0.8493 -0.8493 -0.3382 -0.3382 -0.2115 -0.2115 -0.1199 -0.1199 -0.1063 -0.1063 0.0829 0.0829 0.2097 0.2097 0.3814 0.3814 0.5143 0.5143 0.6527 0.6527 0.8345 0.8345 0.8639 0.8639 0.9819 0.9819 1.0642 1.0642 1.1161 1.1161 1.4262 1.4262 1.5629 1.5629 1.8100 1.8100 2.0126 2.0126 2.2878 2.2878 2.3261 2.3261 5.3533 5.3533 5.3881 5.3881 6.3485 6.3485 6.4718 6.4718 7.0275 7.0275 7.2242 7.2242 7.2465 7.2465 7.4143 7.4143 7.4498 7.4498 7.4644 7.4644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2365-0.0362 ( 12514 PWs) bands (ev): -15.6874 -15.6874 -15.6405 -15.6405 -14.5498 -14.5498 -14.5193 -14.5193 -12.5164 -12.5164 -12.5004 -12.5004 -12.4789 -12.4789 -12.4424 -12.4424 -12.1881 -12.1881 -12.1867 -12.1867 -10.1289 -10.1289 -10.0094 -10.0094 -7.7485 -7.7485 -7.7122 -7.7122 -5.5653 -5.5653 -5.3227 -5.3227 -4.2152 -4.2152 -4.1037 -4.1037 -3.8910 -3.8910 -3.8517 -3.8517 -3.3260 -3.3260 -3.3211 -3.3211 -3.0722 -3.0722 -3.0021 -3.0021 -2.7345 -2.7345 -2.6540 -2.6540 -1.0654 -1.0654 -0.9313 -0.9313 -0.4197 -0.4197 -0.3501 -0.3501 -0.1824 -0.1824 -0.1286 -0.1286 0.1935 0.1935 0.2748 0.2748 0.3848 0.3848 0.4017 0.4017 0.6043 0.6043 0.7571 0.7571 0.9564 0.9564 0.9758 0.9758 0.9977 0.9977 1.0594 1.0594 1.3983 1.3983 1.5894 1.5894 1.8518 1.8518 1.9927 1.9927 2.2610 2.2610 2.3493 2.3493 5.3304 5.3304 5.4477 5.4477 6.4136 6.4136 6.4490 6.4490 7.0126 7.0126 7.1069 7.1069 7.2077 7.2077 7.4306 7.4306 7.5397 7.5397 7.6850 7.6850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2365 0.1804 ( 12538 PWs) bands (ev): -15.6869 -15.6869 -15.6407 -15.6407 -14.5583 -14.5583 -14.5117 -14.5117 -12.4988 -12.4988 -12.4929 -12.4929 -12.4900 -12.4900 -12.4557 -12.4557 -12.2256 -12.2256 -12.1491 -12.1491 -10.1003 -10.1003 -10.0394 -10.0394 -7.8069 -7.8069 -7.6496 -7.6496 -5.5685 -5.5685 -5.3160 -5.3160 -4.1826 -4.1826 -4.1243 -4.1243 -3.9170 -3.9170 -3.8372 -3.8372 -3.3572 -3.3572 -3.3206 -3.3206 -3.0915 -3.0915 -2.9791 -2.9791 -2.7763 -2.7763 -2.5957 -2.5957 -1.0514 -1.0514 -0.9800 -0.9800 -0.4115 -0.4115 -0.3826 -0.3826 -0.1762 -0.1762 -0.1126 -0.1126 0.0860 0.0860 0.2508 0.2508 0.4686 0.4686 0.4942 0.4942 0.6532 0.6532 0.7399 0.7399 0.9662 0.9662 1.0298 1.0298 1.0620 1.0620 1.1923 1.1923 1.2725 1.2725 1.4563 1.4563 1.7561 1.7561 2.0471 2.0471 2.3024 2.3024 2.3210 2.3210 5.3804 5.3804 5.4353 5.4353 6.3078 6.3078 6.6026 6.6026 7.0333 7.0333 7.0616 7.0616 7.2188 7.2188 7.3091 7.3091 7.4555 7.4555 7.5831 7.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2365-0.2529 ( 12521 PWs) bands (ev): -15.6645 -15.6645 -15.6638 -15.6638 -14.5726 -14.5726 -14.4956 -14.4956 -12.5150 -12.5150 -12.4846 -12.4846 -12.4837 -12.4837 -12.4585 -12.4585 -12.2244 -12.2244 -12.1468 -12.1468 -10.0991 -10.0991 -10.0406 -10.0406 -7.8249 -7.8249 -7.6314 -7.6314 -5.4500 -5.4500 -5.4403 -5.4403 -4.1868 -4.1868 -4.1339 -4.1339 -3.9312 -3.9312 -3.8119 -3.8119 -3.3550 -3.3550 -3.3242 -3.3242 -3.0650 -3.0650 -3.0222 -3.0222 -2.7294 -2.7294 -2.6295 -2.6295 -1.0561 -1.0561 -0.9833 -0.9833 -0.3778 -0.3778 -0.3396 -0.3396 -0.2064 -0.2064 -0.0755 -0.0755 0.2430 0.2430 0.3202 0.3202 0.3597 0.3597 0.4156 0.4156 0.7322 0.7322 0.7491 0.7491 0.8750 0.8750 0.9308 0.9308 1.0172 1.0172 1.0681 1.0681 1.3111 1.3111 1.5783 1.5783 1.8197 1.8197 1.9585 1.9585 2.2454 2.2454 2.3522 2.3522 5.4042 5.4042 5.4645 5.4645 6.2785 6.2785 6.6145 6.6145 7.0833 7.0833 7.1082 7.1082 7.2313 7.2313 7.2483 7.2483 7.6018 7.6019 7.6570 7.6579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4730 0.0725 ( 12512 PWs) bands (ev): -15.6457 -15.6457 -15.6276 -15.6276 -14.6322 -14.6322 -14.5283 -14.5283 -12.5169 -12.5169 -12.5031 -12.5031 -12.4679 -12.4679 -12.4501 -12.4501 -12.2167 -12.2167 -12.1255 -12.1255 -10.1405 -10.1405 -10.0175 -10.0175 -7.8512 -7.8512 -7.6197 -7.6197 -5.4344 -5.4344 -5.3277 -5.3277 -4.1053 -4.1053 -4.0064 -4.0064 -3.9830 -3.9830 -3.8402 -3.8402 -3.4200 -3.4200 -3.3289 -3.3289 -2.9501 -2.9501 -2.9454 -2.9454 -2.7405 -2.7405 -2.6563 -2.6563 -1.1760 -1.1760 -1.1003 -1.1003 -0.4479 -0.4479 -0.4006 -0.4006 -0.1193 -0.1193 -0.0796 -0.0796 -0.0161 -0.0161 0.0923 0.0923 0.4015 0.4015 0.4866 0.4866 0.7367 0.7367 0.7860 0.7860 0.9025 0.9025 0.9574 0.9574 1.1222 1.1222 1.2594 1.2594 1.2661 1.2661 1.3273 1.3273 1.7978 1.7978 1.9233 1.9233 2.2401 2.2401 2.3474 2.3474 5.3838 5.3838 5.5639 5.5639 6.2750 6.2750 6.7132 6.7132 7.0316 7.0316 7.0777 7.0777 7.2042 7.2042 7.3323 7.3323 7.6283 7.6283 7.6385 7.6385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4730 0.2891 ( 12563 PWs) bands (ev): -15.6413 -15.6413 -15.6322 -15.6322 -14.6071 -14.6071 -14.5552 -14.5552 -12.5052 -12.5052 -12.4870 -12.4870 -12.4806 -12.4806 -12.4608 -12.4608 -12.1955 -12.1955 -12.1498 -12.1498 -10.1104 -10.1104 -10.0490 -10.0490 -7.7955 -7.7955 -7.6799 -7.6799 -5.3985 -5.3985 -5.3448 -5.3448 -4.0818 -4.0818 -4.0316 -4.0316 -3.9468 -3.9468 -3.8761 -3.8761 -3.4172 -3.4172 -3.3716 -3.3716 -2.9444 -2.9444 -2.9420 -2.9420 -2.7154 -2.7154 -2.6723 -2.6723 -1.1748 -1.1748 -1.1312 -1.1312 -0.4034 -0.4034 -0.4004 -0.4004 -0.1375 -0.1375 -0.1213 -0.1213 0.0429 0.0429 0.1040 0.1040 0.3454 0.3454 0.4441 0.4441 0.7822 0.7822 0.8896 0.8896 0.9653 0.9653 0.9910 0.9910 1.0716 1.0716 1.0882 1.0882 1.2977 1.2977 1.3502 1.3502 1.8355 1.8355 1.8970 1.8970 2.2898 2.2898 2.3394 2.3394 5.4359 5.4359 5.5205 5.5205 6.3532 6.3532 6.5487 6.5487 7.0178 7.0178 7.0407 7.0407 7.3233 7.3233 7.3685 7.3685 7.5763 7.5763 7.5873 7.5873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12509 PWs) bands (ev): -15.7082 -15.7082 -15.6496 -15.6496 -14.5106 -14.5106 -14.4780 -14.4780 -12.5612 -12.5612 -12.5506 -12.5506 -12.4583 -12.4583 -12.4375 -12.4375 -12.2234 -12.2234 -12.1579 -12.1579 -10.1102 -10.1102 -10.0145 -10.0145 -7.7931 -7.7931 -7.6564 -7.6564 -5.5984 -5.5984 -5.2833 -5.2833 -4.2552 -4.2552 -4.1952 -4.1952 -3.8374 -3.8374 -3.8031 -3.8031 -3.3904 -3.3904 -3.3479 -3.3479 -3.1324 -3.1324 -2.9530 -2.9530 -2.7691 -2.7691 -2.6088 -2.6088 -0.9990 -0.9990 -0.8088 -0.8088 -0.3248 -0.3248 -0.2776 -0.2776 -0.1467 -0.1467 -0.0730 -0.0730 0.1017 0.1017 0.2340 0.2340 0.4417 0.4417 0.4735 0.4735 0.4855 0.4855 0.7205 0.7205 0.7745 0.7745 0.9785 0.9785 1.0607 1.0607 1.1480 1.1480 1.3170 1.3170 1.7052 1.7052 1.7833 1.7833 2.0901 2.0901 2.2914 2.2914 2.3417 2.3417 5.2558 5.2558 5.3375 5.3375 6.1379 6.1379 6.4837 6.4837 6.9997 6.9997 7.1921 7.1921 7.4262 7.4262 7.4728 7.4728 7.5449 7.5449 7.5744 7.5744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2166 ( 12502 PWs) bands (ev): -15.6939 -15.6939 -15.6646 -15.6646 -14.5023 -14.5023 -14.4860 -14.4860 -12.5567 -12.5567 -12.5511 -12.5511 -12.4552 -12.4552 -12.4443 -12.4443 -12.2071 -12.2071 -12.1744 -12.1744 -10.0863 -10.0863 -10.0385 -10.0385 -7.7603 -7.7603 -7.6920 -7.6920 -5.5191 -5.5191 -5.3607 -5.3607 -4.2450 -4.2450 -4.2130 -4.2130 -3.8310 -3.8310 -3.8125 -3.8125 -3.3958 -3.3958 -3.3731 -3.3731 -3.0829 -3.0829 -3.0002 -3.0002 -2.7131 -2.7131 -2.6349 -2.6349 -0.9785 -0.9785 -0.8841 -0.8841 -0.2942 -0.2942 -0.2481 -0.2481 -0.0801 -0.0801 -0.0118 -0.0118 0.1409 0.1409 0.2154 0.2154 0.2729 0.2729 0.4660 0.4660 0.6260 0.6260 0.6822 0.6822 0.8277 0.8277 0.9582 0.9582 1.0462 1.0462 1.1491 1.1491 1.3624 1.3624 1.5448 1.5448 1.8543 1.8543 2.0103 2.0103 2.2952 2.2952 2.3179 2.3179 5.3094 5.3094 5.3545 5.3545 6.2044 6.2044 6.3612 6.3612 7.1099 7.1099 7.2669 7.2669 7.3510 7.3510 7.3885 7.3885 7.5501 7.5501 7.5748 7.5748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2365-0.0362 ( 12522 PWs) bands (ev): -15.6742 -15.6742 -15.6357 -15.6357 -14.5481 -14.5481 -14.5211 -14.5211 -12.5489 -12.5489 -12.5402 -12.5402 -12.4685 -12.4685 -12.4476 -12.4476 -12.1929 -12.1929 -12.1737 -12.1737 -10.1184 -10.1184 -10.0205 -10.0205 -7.7515 -7.7515 -7.6915 -7.6915 -5.4825 -5.4825 -5.2675 -5.2675 -4.2033 -4.2033 -4.1160 -4.1160 -3.8801 -3.8801 -3.7971 -3.7971 -3.3596 -3.3596 -3.3223 -3.3223 -3.1232 -3.1232 -2.9940 -2.9940 -2.7298 -2.7298 -2.6577 -2.6577 -1.0778 -1.0778 -0.9590 -0.9590 -0.4386 -0.4386 -0.3525 -0.3525 -0.1816 -0.1816 -0.0517 -0.0517 0.1623 0.1623 0.2978 0.2978 0.3676 0.3676 0.4461 0.4461 0.6261 0.6261 0.6841 0.6841 0.7526 0.7526 0.9478 0.9478 1.0463 1.0463 1.1368 1.1368 1.3226 1.3226 1.5629 1.5629 1.8705 1.8705 2.0073 2.0073 2.2687 2.2687 2.3311 2.3311 5.3074 5.3074 5.4315 5.4315 6.2607 6.2607 6.3049 6.3049 7.1333 7.1333 7.1813 7.1813 7.2979 7.2980 7.4414 7.4414 7.5373 7.5373 7.6529 7.6529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2365 0.1804 ( 12515 PWs) bands (ev): -15.6738 -15.6738 -15.6359 -15.6359 -14.5542 -14.5542 -14.5155 -14.5155 -12.5451 -12.5451 -12.5323 -12.5323 -12.4756 -12.4756 -12.4552 -12.4552 -12.2097 -12.2097 -12.1535 -12.1535 -10.0945 -10.0945 -10.0445 -10.0445 -7.7902 -7.7902 -7.6501 -7.6501 -5.4868 -5.4868 -5.2611 -5.2611 -4.1780 -4.1780 -4.1329 -4.1329 -3.8943 -3.8943 -3.7903 -3.7903 -3.3729 -3.3729 -3.3363 -3.3363 -3.1379 -3.1379 -2.9824 -2.9824 -2.7420 -2.7420 -2.6290 -2.6290 -1.0634 -1.0634 -1.0111 -1.0111 -0.4410 -0.4410 -0.2947 -0.2947 -0.1933 -0.1933 -0.0646 -0.0646 0.1056 0.1056 0.2765 0.2765 0.4153 0.4153 0.5168 0.5168 0.5777 0.5777 0.7013 0.7013 0.8239 0.8239 1.0169 1.0169 1.0596 1.0596 1.1890 1.1890 1.2865 1.2865 1.4263 1.4263 1.8045 1.8045 2.0514 2.0514 2.2905 2.2905 2.3118 2.3118 5.3508 5.3508 5.4057 5.4057 6.1531 6.1531 6.4411 6.4411 7.1413 7.1413 7.2041 7.2041 7.2573 7.2573 7.4289 7.4289 7.4529 7.4529 7.6755 7.6756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2365-0.2529 ( 12530 PWs) bands (ev): -15.6568 -15.6568 -15.6533 -15.6533 -14.5661 -14.5661 -14.5028 -14.5028 -12.5467 -12.5467 -12.5330 -12.5330 -12.4703 -12.4703 -12.4586 -12.4586 -12.2115 -12.2115 -12.1516 -12.1516 -10.0934 -10.0934 -10.0456 -10.0456 -7.8034 -7.8034 -7.6365 -7.6365 -5.4092 -5.4092 -5.3475 -5.3475 -4.1831 -4.1831 -4.1399 -4.1399 -3.8970 -3.8970 -3.7752 -3.7752 -3.3699 -3.3699 -3.3371 -3.3371 -3.1162 -3.1162 -3.0116 -3.0116 -2.7019 -2.7019 -2.6589 -2.6589 -1.0750 -1.0750 -1.0029 -1.0029 -0.3991 -0.3991 -0.2822 -0.2822 -0.1547 -0.1547 -0.1058 -0.1058 0.2149 0.2149 0.3057 0.3057 0.3706 0.3706 0.4564 0.4564 0.5768 0.5768 0.6731 0.6731 0.8537 0.8537 0.8998 0.8998 1.0251 1.0251 1.1105 1.1105 1.3292 1.3292 1.5273 1.5273 1.8474 1.8474 1.9937 1.9937 2.2484 2.2484 2.3322 2.3322 5.3662 5.3662 5.4363 5.4363 6.1472 6.1472 6.4368 6.4368 7.1450 7.1450 7.1721 7.1721 7.3150 7.3150 7.3523 7.3523 7.6150 7.6150 7.6547 7.6547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4730 0.0725 ( 12514 PWs) bands (ev): -15.6365 -15.6365 -15.6217 -15.6217 -14.6185 -14.6185 -14.5340 -14.5340 -12.5349 -12.5349 -12.5159 -12.5159 -12.4801 -12.4801 -12.4759 -12.4759 -12.2093 -12.2093 -12.1380 -12.1380 -10.1289 -10.1289 -10.0282 -10.0282 -7.8054 -7.8054 -7.6136 -7.6136 -5.3702 -5.3702 -5.2836 -5.2836 -4.1001 -4.1001 -4.0262 -4.0262 -3.9130 -3.9130 -3.7878 -3.7878 -3.4293 -3.4293 -3.3549 -3.3549 -3.0299 -3.0299 -3.0002 -3.0002 -2.6972 -2.6972 -2.6791 -2.6791 -1.1789 -1.1789 -1.1154 -1.1154 -0.4874 -0.4874 -0.3220 -0.3220 -0.2574 -0.2574 -0.1544 -0.1544 0.1378 0.1378 0.1529 0.1529 0.3896 0.3896 0.4716 0.4716 0.7113 0.7113 0.7730 0.7730 0.8140 0.8140 0.9435 0.9435 1.0731 1.0731 1.1888 1.1888 1.2996 1.2996 1.3633 1.3633 1.8603 1.8603 1.9640 1.9640 2.2460 2.2460 2.3216 2.3216 5.3788 5.3788 5.5444 5.5444 6.1484 6.1484 6.4884 6.4884 7.0561 7.0561 7.1807 7.1807 7.2008 7.2008 7.3751 7.3751 7.6278 7.6279 7.7137 7.7137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4730 0.2891 ( 12524 PWs) bands (ev): -15.6329 -15.6329 -15.6255 -15.6255 -14.5979 -14.5979 -14.5556 -14.5556 -12.5240 -12.5240 -12.5110 -12.5110 -12.4883 -12.4883 -12.4827 -12.4827 -12.1916 -12.1916 -12.1558 -12.1558 -10.1038 -10.1038 -10.0535 -10.0535 -7.7591 -7.7591 -7.6633 -7.6633 -5.3413 -5.3413 -5.2977 -5.2977 -4.0780 -4.0780 -4.0388 -4.0388 -3.8918 -3.8918 -3.8283 -3.8283 -3.4244 -3.4244 -3.3872 -3.3872 -3.0151 -3.0151 -2.9993 -2.9993 -2.6961 -2.6961 -2.6858 -2.6858 -1.1820 -1.1820 -1.1462 -1.1462 -0.4269 -0.4269 -0.3726 -0.3726 -0.1777 -0.1777 -0.1040 -0.1040 0.0709 0.0709 0.1150 0.1150 0.3850 0.3850 0.5382 0.5382 0.6043 0.6043 0.7255 0.7255 0.9293 0.9293 1.0298 1.0298 1.0897 1.0897 1.1407 1.1407 1.2820 1.2820 1.3329 1.3329 1.8840 1.8840 1.9356 1.9356 2.2778 2.2778 2.3157 2.3157 5.4112 5.4112 5.4925 5.4925 6.2108 6.2108 6.3508 6.3508 7.1726 7.1726 7.2063 7.2063 7.2563 7.2563 7.4017 7.4017 7.5757 7.5757 7.6326 7.6326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12502 PWs) bands (ev): -15.6736 -15.6736 -15.6508 -15.6508 -14.5076 -14.5076 -14.4958 -14.4958 -12.6087 -12.6087 -12.6053 -12.6053 -12.4473 -12.4473 -12.4411 -12.4411 -12.1888 -12.1888 -12.1668 -12.1668 -10.0832 -10.0832 -10.0458 -10.0458 -7.7662 -7.7662 -7.7128 -7.7128 -5.3664 -5.3664 -5.2366 -5.2366 -4.2392 -4.2392 -4.2178 -4.2178 -3.8323 -3.8323 -3.8118 -3.8118 -3.4076 -3.4076 -3.3834 -3.3834 -3.0289 -3.0289 -2.9544 -2.9544 -2.7104 -2.7104 -2.6588 -2.6588 -0.9919 -0.9919 -0.9087 -0.9087 -0.3358 -0.3358 -0.3318 -0.3318 -0.0218 -0.0218 0.0500 0.0500 0.1443 0.1443 0.3235 0.3235 0.3647 0.3647 0.3933 0.3933 0.4123 0.4123 0.5213 0.5213 0.6673 0.6673 0.8614 0.8614 1.1335 1.1335 1.1566 1.1566 1.3106 1.3106 1.5291 1.5291 1.8971 1.8971 2.0077 2.0077 2.3324 2.3324 2.3393 2.3393 5.2278 5.2278 5.2732 5.2732 6.0860 6.0860 6.2749 6.2749 7.0841 7.0841 7.2536 7.2536 7.2967 7.2967 7.3765 7.3765 7.6012 7.6012 7.6520 7.6521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2166 ( 12524 PWs) bands (ev): -15.6678 -15.6678 -15.6564 -15.6564 -14.5052 -14.5052 -14.4992 -14.4992 -12.6044 -12.6044 -12.6026 -12.6026 -12.4487 -12.4487 -12.4455 -12.4455 -12.1838 -12.1838 -12.1727 -12.1727 -10.0728 -10.0728 -10.0541 -10.0541 -7.7527 -7.7527 -7.7260 -7.7260 -5.3427 -5.3427 -5.2777 -5.2777 -4.2312 -4.2312 -4.2182 -4.2182 -3.8274 -3.8274 -3.8164 -3.8164 -3.4080 -3.4080 -3.3950 -3.3950 -2.9968 -2.9968 -2.9606 -2.9606 -2.6985 -2.6985 -2.6715 -2.6715 -0.9877 -0.9877 -0.9460 -0.9460 -0.2777 -0.2777 -0.2493 -0.2493 -0.0473 -0.0473 0.0972 0.0972 0.1240 0.1240 0.2148 0.2148 0.2685 0.2685 0.3245 0.3245 0.4752 0.4752 0.5234 0.5234 0.8002 0.8002 0.8999 0.8999 1.1240 1.1240 1.1649 1.1649 1.3218 1.3218 1.4289 1.4289 1.9391 1.9391 1.9967 1.9967 2.3112 2.3112 2.3166 2.3166 5.2704 5.2704 5.2928 5.2928 6.1060 6.1060 6.1906 6.1906 7.1290 7.1290 7.2252 7.2252 7.3303 7.3303 7.3937 7.3937 7.5588 7.5588 7.6130 7.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2365-0.0362 ( 12530 PWs) bands (ev): -15.6477 -15.6477 -15.6327 -15.6327 -14.5409 -14.5409 -14.5292 -14.5292 -12.5895 -12.5895 -12.5839 -12.5839 -12.4716 -12.4716 -12.4649 -12.4649 -12.1833 -12.1833 -12.1727 -12.1727 -10.0894 -10.0894 -10.0513 -10.0513 -7.7229 -7.7229 -7.6896 -7.6896 -5.3106 -5.3106 -5.2175 -5.2175 -4.1760 -4.1760 -4.1444 -4.1444 -3.8108 -3.8108 -3.7514 -3.7514 -3.3896 -3.3896 -3.3696 -3.3696 -3.1264 -3.1264 -3.0443 -3.0443 -2.7027 -2.7027 -2.6723 -2.6723 -1.0770 -1.0770 -1.0294 -1.0294 -0.4072 -0.4072 -0.3571 -0.3571 -0.1068 -0.1068 -0.0586 -0.0586 0.1216 0.1216 0.2805 0.2805 0.3985 0.3985 0.4319 0.4319 0.5340 0.5340 0.5757 0.5757 0.6659 0.6659 0.8450 0.8450 1.1691 1.1691 1.1980 1.1980 1.2572 1.2572 1.4374 1.4374 1.9447 1.9447 2.0014 2.0014 2.3001 2.3001 2.3197 2.3197 5.2995 5.2995 5.3590 5.3590 6.1618 6.1618 6.1963 6.1963 7.1752 7.1752 7.2042 7.2042 7.2527 7.2527 7.3672 7.3672 7.6484 7.6484 7.6893 7.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2365 0.1804 ( 12530 PWs) bands (ev): -15.6476 -15.6476 -15.6327 -15.6327 -14.5428 -14.5428 -14.5274 -14.5274 -12.5886 -12.5886 -12.5844 -12.5844 -12.4749 -12.4749 -12.4661 -12.4661 -12.1857 -12.1857 -12.1667 -12.1667 -10.0793 -10.0793 -10.0597 -10.0597 -7.7361 -7.7361 -7.6760 -7.6760 -5.3149 -5.3149 -5.2157 -5.2157 -4.1676 -4.1676 -4.1513 -4.1513 -3.8141 -3.8141 -3.7481 -3.7481 -3.3940 -3.3940 -3.3797 -3.3797 -3.1307 -3.1307 -3.0403 -3.0403 -2.6996 -2.6996 -2.6737 -2.6737 -1.0786 -1.0786 -1.0638 -1.0638 -0.3910 -0.3910 -0.2928 -0.2928 -0.1112 -0.1112 -0.0408 -0.0408 0.1591 0.1591 0.2550 0.2550 0.3246 0.3246 0.4381 0.4381 0.4778 0.4778 0.5439 0.5439 0.8076 0.8076 0.9145 0.9145 1.1458 1.1458 1.1941 1.1941 1.2794 1.2794 1.3578 1.3578 1.9267 1.9267 2.0277 2.0277 2.2861 2.2861 2.3036 2.3036 5.3235 5.3235 5.3453 5.3453 6.0700 6.0700 6.2084 6.2084 7.1444 7.1444 7.2526 7.2526 7.3144 7.3144 7.4005 7.4005 7.6727 7.6727 7.7311 7.7311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2365-0.2529 ( 12531 PWs) bands (ev): -15.6412 -15.6412 -15.6389 -15.6389 -14.5478 -14.5478 -14.5230 -14.5230 -12.5880 -12.5880 -12.5836 -12.5836 -12.4699 -12.4699 -12.4670 -12.4670 -12.1898 -12.1898 -12.1677 -12.1677 -10.0786 -10.0786 -10.0601 -10.0601 -7.7403 -7.7403 -7.6709 -7.6709 -5.2909 -5.2909 -5.2531 -5.2531 -4.1684 -4.1684 -4.1509 -4.1509 -3.8085 -3.8085 -3.7422 -3.7422 -3.3930 -3.3930 -3.3734 -3.3734 -3.1235 -3.1235 -3.0534 -3.0534 -2.6831 -2.6831 -2.6779 -2.6779 -1.0806 -1.0806 -1.0469 -1.0469 -0.3884 -0.3884 -0.2674 -0.2674 -0.1411 -0.1411 -0.0700 -0.0700 0.1787 0.1787 0.2487 0.2487 0.3293 0.3293 0.3966 0.3966 0.4960 0.4960 0.5237 0.5237 0.8519 0.8519 0.8858 0.8858 1.1306 1.1306 1.1822 1.1822 1.2846 1.2846 1.3864 1.3864 1.9295 1.9295 2.0034 2.0034 2.2796 2.2796 2.3145 2.3145 5.3346 5.3346 5.3697 5.3697 6.0919 6.0919 6.2159 6.2159 7.1459 7.1459 7.2444 7.2444 7.2987 7.2987 7.4132 7.4132 7.5387 7.5387 7.6660 7.6660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4730 0.0725 ( 12520 PWs) bands (ev): -15.6196 -15.6196 -15.6139 -15.6139 -14.5861 -14.5861 -14.5535 -14.5535 -12.5630 -12.5630 -12.5555 -12.5555 -12.4981 -12.4981 -12.4972 -12.4972 -12.1927 -12.1927 -12.1661 -12.1661 -10.0979 -10.0979 -10.0587 -10.0587 -7.7050 -7.7050 -7.6290 -7.6290 -5.2559 -5.2559 -5.2226 -5.2226 -4.0812 -4.0812 -4.0531 -4.0531 -3.7651 -3.7651 -3.7028 -3.7028 -3.4388 -3.4388 -3.4105 -3.4105 -3.1414 -3.1414 -3.1272 -3.1272 -2.6859 -2.6859 -2.6724 -2.6724 -1.1790 -1.1790 -1.1565 -1.1565 -0.4306 -0.4306 -0.3301 -0.3301 -0.2987 -0.2987 -0.2002 -0.2002 0.1951 0.1951 0.2359 0.2359 0.2785 0.2785 0.4189 0.4189 0.6664 0.6664 0.6757 0.6757 0.7835 0.7835 0.9477 0.9477 1.0953 1.0953 1.1049 1.1049 1.2837 1.2837 1.3372 1.3372 1.9850 1.9850 2.0322 2.0322 2.2755 2.2755 2.2943 2.2943 5.3921 5.3921 5.4605 5.4605 6.1280 6.1280 6.2686 6.2686 7.0144 7.0144 7.1185 7.1185 7.3433 7.3433 7.3712 7.3713 7.5972 7.5974 7.6244 7.6244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4730 0.2891 ( 12517 PWs) bands (ev): -15.6182 -15.6182 -15.6153 -15.6153 -14.5779 -14.5779 -14.5616 -14.5616 -12.5528 -12.5528 -12.5471 -12.5471 -12.5137 -12.5137 -12.5083 -12.5083 -12.1823 -12.1823 -12.1690 -12.1690 -10.0872 -10.0872 -10.0676 -10.0676 -7.6867 -7.6867 -7.6487 -7.6487 -5.2449 -5.2449 -5.2281 -5.2281 -4.0713 -4.0713 -4.0564 -4.0564 -3.7631 -3.7631 -3.7327 -3.7327 -3.4370 -3.4370 -3.4215 -3.4215 -3.1266 -3.1266 -3.1177 -3.1177 -2.6938 -2.6938 -2.6869 -2.6869 -1.1943 -1.1943 -1.1815 -1.1815 -0.3686 -0.3686 -0.3024 -0.3024 -0.1934 -0.1934 -0.1257 -0.1257 0.0298 0.0298 0.0963 0.0963 0.3787 0.3787 0.4039 0.4039 0.6004 0.6004 0.6394 0.6394 0.9406 0.9406 1.0216 1.0216 1.0830 1.0830 1.1283 1.1283 1.2590 1.2590 1.2884 1.2884 1.9857 1.9857 2.0120 2.0120 2.2684 2.2684 2.2872 2.2872 5.3909 5.3909 5.4261 5.4261 6.1248 6.1248 6.1795 6.1795 7.1391 7.1391 7.1914 7.1914 7.3109 7.3109 7.4124 7.4124 7.5798 7.5798 7.6000 7.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8195 ev ! total energy = -410.14411752 Ry Harris-Foulkes estimate = -410.14411752 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.33261985 Ry hartree contribution = 95.65128459 Ry xc contribution = -125.03320922 Ry ewald contribution = -265.42957304 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CSCl2.save init_run : 4.88s CPU 5.10s WALL ( 1 calls) electrons : 150.97s CPU 152.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.90s CPU 4.01s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 128.49s CPU 129.64s WALL ( 11 calls) sum_band : 20.17s CPU 20.39s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.23s CPU 2.30s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.29s WALL ( 483 calls) cegterg : 123.21s CPU 124.26s WALL ( 231 calls) Called by sum_band: sum_band:bec : 3.47s CPU 3.47s WALL ( 231 calls) addusdens : 1.36s CPU 1.36s WALL ( 11 calls) Called by *egterg: h_psi : 80.59s CPU 81.44s WALL ( 1015 calls) s_psi : 10.84s CPU 10.88s WALL ( 1015 calls) g_psi : 0.12s CPU 0.10s WALL ( 763 calls) cdiaghg : 24.10s CPU 24.09s WALL ( 973 calls) cegterg:over : 4.63s CPU 4.63s WALL ( 763 calls) cegterg:upda : 3.05s CPU 3.15s WALL ( 763 calls) cegterg:last : 1.16s CPU 1.20s WALL ( 231 calls) cdiaghg:chol : 1.17s CPU 1.12s WALL ( 973 calls) cdiaghg:inve : 0.79s CPU 0.81s WALL ( 973 calls) cdiaghg:para : 1.75s CPU 1.67s WALL ( 1946 calls) Called by h_psi: h_psi:vloc : 63.60s CPU 64.54s WALL ( 1015 calls) h_psi:vnl : 16.77s CPU 16.73s WALL ( 1015 calls) add_vuspsi : 8.98s CPU 8.91s WALL ( 1015 calls) General routines calbec : 10.67s CPU 10.70s WALL ( 1246 calls) fft : 0.26s CPU 0.25s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 71.99s CPU 72.99s WALL ( 347280 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 40.47s CPU 40.95s WALL ( 347703 calls) PWSCF : 2m43.72s CPU 2m47.95s WALL This run was terminated on: 6: 0: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=