Program PWSCF v.5.1.1 starts on 25May2015 at 2:26:13 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 22 6 1990 1120 170 Max 33 23 7 2001 1140 176 Sum 1561 1063 307 95697 54357 8333 bravais-lattice index = 14 lattice parameter (alat) = 7.1243 a.u. unit-cell volume = 1289.4827 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.124267 celldm(2)= 1.435013 celldm(3)= 2.506631 celldm(4)= 0.130872 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 1.435013 0.000000 ) a(3) = ( 0.000000 0.328049 2.485072 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.696858 -0.091991 ) b(3) = ( 0.000000 0.000000 0.402403 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 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: /home/autes/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 atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.0000000 ) 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 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1341343), wk = 0.0190476 k( 3) = ( 0.0000000 0.1393715 -0.0183981), wk = 0.0190476 k( 4) = ( 0.0000000 0.1393715 0.1157362), wk = 0.0190476 k( 5) = ( 0.0000000 0.1393715 -0.1525324), wk = 0.0190476 k( 6) = ( 0.0000000 0.2787431 -0.0367962), wk = 0.0190476 k( 7) = ( 0.0000000 0.2787431 0.0973380), wk = 0.0190476 k( 8) = ( 0.0000000 0.2787431 -0.1709305), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.1341343), wk = 0.0380952 k( 11) = ( 0.1428571 0.1393715 -0.0183981), wk = 0.0380952 k( 12) = ( 0.1428571 0.1393715 0.1157362), wk = 0.0380952 k( 13) = ( 0.1428571 0.1393715 -0.1525324), wk = 0.0380952 k( 14) = ( 0.1428571 0.2787431 -0.0367962), wk = 0.0380952 k( 15) = ( 0.1428571 0.2787431 0.0973380), wk = 0.0380952 k( 16) = ( 0.1428571 0.2787431 -0.1709305), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.1341343), wk = 0.0380952 k( 19) = ( 0.2857143 0.1393715 -0.0183981), wk = 0.0380952 k( 20) = ( 0.2857143 0.1393715 0.1157362), wk = 0.0380952 k( 21) = ( 0.2857143 0.1393715 -0.1525324), wk = 0.0380952 k( 22) = ( 0.2857143 0.2787431 -0.0367962), wk = 0.0380952 k( 23) = ( 0.2857143 0.2787431 0.0973380), wk = 0.0380952 k( 24) = ( 0.2857143 0.2787431 -0.1709305), wk = 0.0380952 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 -0.0000000 0.1341343), wk = 0.0380952 k( 27) = ( 0.4285714 0.1393715 -0.0183981), wk = 0.0380952 k( 28) = ( 0.4285714 0.1393715 0.1157362), wk = 0.0380952 k( 29) = ( 0.4285714 0.1393715 -0.1525324), wk = 0.0380952 k( 30) = ( 0.4285714 0.2787431 -0.0367962), wk = 0.0380952 k( 31) = ( 0.4285714 0.2787431 0.0973380), wk = 0.0380952 k( 32) = ( 0.4285714 0.2787431 -0.1709305), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.1428571 0.2000000 -0.3333333), wk = 0.0380952 k( 14) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0380952 k( 15) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 16) = ( 0.1428571 0.4000000 -0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 20) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.2857143 0.2000000 -0.3333333), wk = 0.0380952 k( 22) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0380952 k( 23) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 24) = ( 0.2857143 0.4000000 -0.3333333), wk = 0.0380952 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0380952 k( 27) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0380952 k( 28) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 29) = ( 0.4285714 0.2000000 -0.3333333), wk = 0.0380952 k( 30) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 31) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 32) = ( 0.4285714 0.4000000 -0.3333333), wk = 0.0380952 Dense grid: 95697 G-vectors FFT dimensions: ( 40, 54, 96) Smooth grid: 54357 G-vectors FFT dimensions: ( 32, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 302, 72) NL pseudopotentials 0.35 Mb ( 151, 152) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 1993) G-vector shells 0.01 Mb ( 1947) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 302, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.33 Mb ( 152, 2, 72) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 59.99523, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 41.3 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.8 total cpu time spent up to now is 67.6 secs total energy = -324.34853362 Ry Harris-Foulkes estimate = -324.44828933 Ry estimated scf accuracy < 0.27664738 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.7 total cpu time spent up to now is 82.2 secs total energy = -324.37108979 Ry Harris-Foulkes estimate = -324.39768312 Ry estimated scf accuracy < 0.09764925 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 2.6 total cpu time spent up to now is 95.6 secs total energy = -324.37945692 Ry Harris-Foulkes estimate = -324.38561112 Ry estimated scf accuracy < 0.02892753 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-05, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -324.38182797 Ry Harris-Foulkes estimate = -324.38199429 Ry estimated scf accuracy < 0.00425087 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 4.4 total cpu time spent up to now is 122.6 secs total energy = -324.38206627 Ry Harris-Foulkes estimate = -324.38205063 Ry estimated scf accuracy < 0.00054472 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 3.6 total cpu time spent up to now is 138.4 secs total energy = -324.38212565 Ry Harris-Foulkes estimate = -324.38213633 Ry estimated scf accuracy < 0.00004406 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 2.4 total cpu time spent up to now is 152.6 secs total energy = -324.38213473 Ry Harris-Foulkes estimate = -324.38213363 Ry estimated scf accuracy < 0.00000524 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-09, avg # of iterations = 2.3 total cpu time spent up to now is 165.6 secs total energy = -324.38213530 Ry Harris-Foulkes estimate = -324.38213532 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 180.9 secs total energy = -324.38213545 Ry Harris-Foulkes estimate = -324.38213548 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 195.6 secs total energy = -324.38213548 Ry Harris-Foulkes estimate = -324.38213549 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 2.4 total cpu time spent up to now is 208.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6791 PWs) bands (ev): -41.3128 -41.3128 -41.3113 -41.3113 -20.5603 -20.5603 -20.5466 -20.5466 -18.8562 -18.8562 -18.8343 -18.8343 -18.7565 -18.7565 -18.7415 -18.7415 -7.1246 -7.1246 -6.8094 -6.8094 -5.1025 -5.1025 -4.0773 -4.0773 -3.2731 -3.2731 -3.2523 -3.2523 1.8133 1.8133 2.1673 2.1673 3.1414 3.1414 3.3073 3.3073 3.4766 3.4766 4.5966 4.5966 4.7536 4.7536 5.2690 5.2690 5.7683 5.7683 6.6514 6.6514 6.8842 6.8842 7.0517 7.0517 7.1234 7.1234 7.1957 7.1957 7.6106 7.6106 7.8190 7.8190 8.4913 8.4913 8.8802 8.8802 10.4561 10.4561 10.6698 10.6698 10.7861 10.7861 10.9766 10.9767 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 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 0.1341 ( 6801 PWs) bands (ev): -41.3128 -41.3128 -41.3114 -41.3114 -20.5603 -20.5603 -20.5466 -20.5466 -18.8562 -18.8562 -18.8344 -18.8344 -18.7565 -18.7565 -18.7415 -18.7415 -7.0641 -7.0641 -6.8872 -6.8872 -5.0780 -5.0780 -4.0771 -4.0771 -3.2741 -3.2741 -3.2513 -3.2513 1.8719 1.8719 2.1364 2.1364 2.5839 2.5839 3.3156 3.3156 4.2614 4.2614 4.5876 4.5876 4.7520 4.7520 5.3248 5.3248 5.8266 5.8266 6.4378 6.4378 6.7360 6.7360 6.9445 6.9445 7.1546 7.1546 7.1830 7.1830 7.5534 7.5534 7.7642 7.7642 8.3746 8.3746 9.0063 9.0063 10.4675 10.4675 10.6336 10.6337 10.8001 10.8002 10.9899 10.9900 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 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 0.1394-0.0184 ( 6800 PWs) bands (ev): -41.3126 -41.3126 -41.3115 -41.3115 -20.5594 -20.5594 -20.5483 -20.5483 -18.8545 -18.8545 -18.8368 -18.8368 -18.7560 -18.7560 -18.7439 -18.7439 -7.0130 -7.0130 -6.7284 -6.7284 -5.0084 -5.0084 -4.2482 -4.2482 -3.6117 -3.6117 -3.4939 -3.4939 2.4296 2.4296 2.6802 2.6802 3.1386 3.1386 3.6115 3.6115 3.8445 3.8445 4.6594 4.6594 4.7864 4.7864 5.1694 5.1694 5.7789 5.7789 6.2062 6.2062 6.4990 6.4990 6.7573 6.7573 7.1340 7.1340 7.3075 7.3075 7.3672 7.3672 7.7659 7.7659 8.6210 8.6210 8.9204 8.9204 9.8759 9.8759 10.2224 10.2224 10.5614 10.5614 10.8346 10.8347 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 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 0.1394 0.1157 ( 6810 PWs) bands (ev): -41.3127 -41.3127 -41.3115 -41.3115 -20.5594 -20.5594 -20.5483 -20.5483 -18.8545 -18.8545 -18.8368 -18.8368 -18.7560 -18.7560 -18.7439 -18.7439 -6.9764 -6.9764 -6.7747 -6.7747 -4.9988 -4.9988 -4.2378 -4.2378 -3.6535 -3.6535 -3.4559 -3.4559 2.5397 2.5397 2.6546 2.6546 2.7508 2.7508 3.7045 3.7045 4.0923 4.0923 4.6370 4.6370 4.7957 4.7957 5.2209 5.2209 5.8288 5.8288 6.4383 6.4383 6.6154 6.6154 6.8099 6.8099 6.9151 6.9151 7.0964 7.0964 7.2045 7.2045 7.6809 7.6809 8.5470 8.5470 9.0168 9.0168 9.8368 9.8368 10.2371 10.2371 10.6007 10.6007 10.9268 10.9269 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 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 0.1394-0.1525 ( 6806 PWs) bands (ev): -41.3127 -41.3127 -41.3115 -41.3115 -20.5593 -20.5593 -20.5483 -20.5483 -18.8544 -18.8544 -18.8368 -18.8368 -18.7560 -18.7560 -18.7439 -18.7439 -6.9453 -6.9453 -6.8118 -6.8118 -4.9884 -4.9884 -4.2495 -4.2495 -3.5963 -3.5963 -3.5035 -3.5035 2.4197 2.4197 2.5856 2.5856 2.8204 2.8204 3.7605 3.7605 4.3224 4.3224 4.6404 4.6404 4.7919 4.7919 5.3676 5.3676 5.8532 5.8532 6.0798 6.0798 6.4800 6.4800 6.7402 6.7402 6.8185 6.8185 7.1492 7.1492 7.3736 7.3736 7.6503 7.6503 8.5625 8.5625 9.0472 9.0472 9.8581 9.8581 10.2124 10.2124 10.6790 10.6791 10.8369 10.8369 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 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 0.2787-0.0368 ( 6799 PWs) bands (ev): -41.3123 -41.3123 -41.3118 -41.3118 -20.5565 -20.5565 -20.5523 -20.5523 -18.8496 -18.8496 -18.8428 -18.8428 -18.7537 -18.7537 -18.7491 -18.7491 -6.7761 -6.7761 -6.5924 -6.5924 -4.8159 -4.8159 -4.6158 -4.6158 -4.0428 -4.0428 -3.8830 -3.8830 3.0109 3.0109 3.4535 3.4535 3.9591 3.9591 4.0658 4.0658 4.7667 4.7667 4.8369 4.8369 4.9192 4.9192 5.0046 5.0046 5.4039 5.4039 5.8317 5.8317 5.9058 5.9058 6.2540 6.2540 6.9783 6.9783 7.2557 7.2557 7.3928 7.3928 7.5730 7.5730 8.4459 8.4459 8.7053 8.7053 9.0023 9.0023 9.0727 9.0727 9.8244 9.8244 10.0570 10.0570 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 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 0.2787 0.0973 ( 6791 PWs) bands (ev): -41.3123 -41.3123 -41.3118 -41.3118 -20.5565 -20.5565 -20.5523 -20.5523 -18.8496 -18.8496 -18.8428 -18.8428 -18.7537 -18.7537 -18.7491 -18.7491 -6.7714 -6.7714 -6.5950 -6.5950 -4.8419 -4.8419 -4.6043 -4.6043 -4.0723 -4.0723 -3.8331 -3.8331 2.9663 2.9663 3.3726 3.3726 3.8547 3.8547 4.0869 4.0869 4.7331 4.7331 4.8442 4.8442 4.8877 4.8877 5.2046 5.2046 5.6747 5.6747 5.9326 5.9326 6.1008 6.1008 6.3671 6.3671 6.6220 6.6220 7.0676 7.0676 7.2384 7.2384 7.5012 7.5012 8.5067 8.5067 8.6448 8.6448 8.9910 8.9910 9.0640 9.0640 9.8954 9.8954 10.0699 10.0699 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 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 0.2787-0.1709 ( 6810 PWs) bands (ev): -41.3123 -41.3123 -41.3118 -41.3118 -20.5565 -20.5565 -20.5523 -20.5523 -18.8496 -18.8496 -18.8428 -18.8428 -18.7537 -18.7537 -18.7491 -18.7491 -6.7423 -6.7423 -6.6291 -6.6291 -4.8219 -4.8219 -4.6339 -4.6339 -3.9858 -3.9858 -3.9042 -3.9042 2.7827 2.7827 3.5951 3.5951 3.8711 3.8711 4.0623 4.0623 4.7325 4.7325 4.8510 4.8510 4.9511 4.9511 5.4480 5.4480 5.5705 5.5705 5.8316 5.8316 6.0015 6.0015 6.2684 6.2684 6.5191 6.5191 7.1249 7.1249 7.3726 7.3726 7.4187 7.4187 8.4079 8.4079 8.6383 8.6383 9.0608 9.0608 9.1628 9.1628 9.8381 9.8381 10.0836 10.0836 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 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 = 0.1429-0.0000-0.0000 ( 6799 PWs) bands (ev): -41.3114 -41.3114 -41.3101 -41.3101 -20.5656 -20.5656 -20.5523 -20.5523 -18.8630 -18.8630 -18.8420 -18.8420 -18.7637 -18.7637 -18.7487 -18.7487 -7.0371 -7.0371 -6.7648 -6.7648 -5.0472 -5.0472 -4.0711 -4.0711 -3.2333 -3.2333 -3.2144 -3.2144 1.9214 1.9214 2.1359 2.1359 3.2294 3.2294 3.4133 3.4133 3.4929 3.4929 4.3928 4.3928 4.6751 4.6751 5.1309 5.1309 5.3195 5.3195 6.4650 6.4650 6.6579 6.6579 6.7668 6.7668 6.8594 6.8594 6.9731 6.9731 7.0727 7.0727 7.3541 7.3541 8.9925 8.9925 9.3622 9.3622 10.5776 10.5776 10.7008 10.7008 10.7677 10.7677 10.9237 10.9237 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 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 = 0.1429-0.0000 0.1341 ( 6790 PWs) bands (ev): -41.3114 -41.3114 -41.3100 -41.3100 -20.5656 -20.5656 -20.5523 -20.5523 -18.8629 -18.8629 -18.8420 -18.8420 -18.7637 -18.7637 -18.7487 -18.7487 -6.9900 -6.9900 -6.8235 -6.8235 -5.0311 -5.0311 -4.0712 -4.0712 -3.2342 -3.2342 -3.2134 -3.2134 1.9805 1.9805 2.1149 2.1149 2.7622 2.7622 3.4422 3.4422 4.0848 4.0848 4.3297 4.3297 4.6378 4.6378 5.1637 5.1637 5.3535 5.3535 6.4471 6.4471 6.5597 6.5597 6.7649 6.7649 6.8276 6.8276 6.9095 6.9095 7.0456 7.0456 7.3530 7.3530 8.8725 8.8725 9.6278 9.6278 10.5991 10.5991 10.6322 10.6322 10.7933 10.7933 10.9316 10.9316 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 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 = 0.1429 0.1394-0.0184 ( 6806 PWs) bands (ev): -41.3113 -41.3113 -41.3102 -41.3102 -20.5649 -20.5649 -20.5537 -20.5537 -18.8616 -18.8616 -18.8438 -18.8438 -18.7633 -18.7633 -18.7511 -18.7511 -6.9295 -6.9295 -6.6826 -6.6826 -4.9551 -4.9551 -4.2148 -4.2148 -3.5738 -3.5738 -3.4674 -3.4674 2.5315 2.5315 2.7019 2.7019 3.2375 3.2375 3.6154 3.6154 3.7881 3.7881 4.4559 4.4559 4.6728 4.6728 5.1337 5.1337 5.4182 5.4182 5.8764 5.8764 6.3371 6.3371 6.5778 6.5778 6.7092 6.7092 6.9259 6.9259 7.2146 7.2146 7.3233 7.3233 9.1389 9.1389 9.3230 9.3230 10.1567 10.1567 10.2546 10.2546 10.4905 10.4905 10.8457 10.8457 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 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 = 0.1429 0.1394 0.1157 ( 6791 PWs) bands (ev): -41.3112 -41.3112 -41.3102 -41.3102 -20.5649 -20.5649 -20.5537 -20.5537 -18.8616 -18.8616 -18.8438 -18.8438 -18.7633 -18.7633 -18.7511 -18.7511 -6.9009 -6.9009 -6.7176 -6.7176 -4.9496 -4.9496 -4.2065 -4.2065 -3.6066 -3.6066 -3.4382 -3.4382 2.6483 2.6483 2.6838 2.6838 2.9015 2.9015 3.6493 3.6493 4.0726 4.0726 4.4149 4.4149 4.6153 4.6153 5.1761 5.1761 5.4824 5.4824 5.8203 5.8203 6.3620 6.3620 6.5385 6.5385 6.8713 6.8713 6.8980 6.8980 7.1051 7.1051 7.2615 7.2615 9.0521 9.0521 9.5328 9.5328 10.1005 10.1005 10.1978 10.1978 10.5633 10.5633 10.7593 10.7594 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 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 = 0.1429 0.1394-0.1525 ( 6802 PWs) bands (ev): -41.3113 -41.3113 -41.3102 -41.3102 -20.5649 -20.5649 -20.5537 -20.5537 -18.8616 -18.8616 -18.8439 -18.8439 -18.7633 -18.7633 -18.7511 -18.7511 -6.8785 -6.8785 -6.7441 -6.7441 -4.9424 -4.9424 -4.2154 -4.2154 -3.5619 -3.5619 -3.4756 -3.4756 2.5716 2.5716 2.6809 2.6809 2.8928 2.8928 3.6924 3.6924 4.2626 4.2626 4.3927 4.3927 4.5409 4.5409 5.2397 5.2397 5.4672 5.4672 5.8856 5.8856 6.3291 6.3291 6.5274 6.5274 6.6389 6.6389 6.8954 6.8954 7.0678 7.0678 7.3219 7.3219 9.0742 9.0742 9.5829 9.5829 10.1517 10.1517 10.2733 10.2733 10.4840 10.4840 10.8478 10.8479 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 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 = 0.1429 0.2787-0.0368 ( 6801 PWs) bands (ev): -41.3109 -41.3109 -41.3105 -41.3105 -20.5631 -20.5631 -20.5567 -20.5567 -18.8585 -18.8585 -18.8477 -18.8477 -18.7613 -18.7613 -18.7564 -18.7564 -6.7046 -6.7046 -6.5398 -6.5398 -4.7628 -4.7628 -4.5548 -4.5548 -4.0048 -4.0048 -3.8629 -3.8629 3.1308 3.1308 3.5233 3.5233 4.0364 4.0364 4.1114 4.1114 4.3327 4.3327 4.4224 4.4224 4.7279 4.7279 5.1151 5.1151 5.2607 5.2607 5.6388 5.6388 5.9209 5.9209 6.1390 6.1390 6.6489 6.6489 6.8941 6.8941 7.0775 7.0775 7.1933 7.1933 8.5242 8.5242 8.7753 8.7753 9.3289 9.3289 9.4256 9.4256 10.0682 10.0682 10.3904 10.3905 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 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 = 0.1429 0.2787 0.0973 ( 6789 PWs) bands (ev): -41.3109 -41.3109 -41.3105 -41.3105 -20.5631 -20.5631 -20.5567 -20.5567 -18.8585 -18.8585 -18.8477 -18.8477 -18.7613 -18.7613 -18.7564 -18.7564 -6.7010 -6.7010 -6.5418 -6.5418 -4.7829 -4.7829 -4.5423 -4.5423 -4.0331 -4.0331 -3.8237 -3.8237 3.1247 3.1247 3.4810 3.4810 3.9291 3.9291 4.1442 4.1442 4.3367 4.3367 4.5331 4.5331 4.6878 4.6878 4.9566 4.9566 5.3769 5.3769 5.8487 5.8487 5.9385 5.9385 6.1616 6.1616 6.6755 6.6755 6.8666 6.8666 6.9563 6.9563 7.1550 7.1550 8.5773 8.5773 8.7428 8.7428 9.3898 9.3898 9.5214 9.5214 10.0524 10.0524 10.3535 10.3536 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 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 = 0.1429 0.2787-0.1709 ( 6808 PWs) bands (ev): -41.3110 -41.3110 -41.3105 -41.3105 -20.5631 -20.5631 -20.5567 -20.5567 -18.8585 -18.8585 -18.8477 -18.8477 -18.7613 -18.7613 -18.7564 -18.7564 -6.6803 -6.6803 -6.5658 -6.5658 -4.7676 -4.7676 -4.5680 -4.5680 -3.9583 -3.9583 -3.8844 -3.8844 2.9818 2.9818 3.7270 3.7270 3.8660 3.8660 4.0810 4.0810 4.3564 4.3564 4.5104 4.5104 4.7067 4.7067 5.0948 5.0948 5.4458 5.4458 5.7128 5.7128 5.8899 5.8899 6.1988 6.1988 6.4927 6.4927 6.8847 6.8847 7.0187 7.0187 7.1686 7.1686 8.5304 8.5304 8.7690 8.7690 9.4444 9.4444 9.5389 9.5389 10.0681 10.0681 10.3393 10.3393 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 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 = 0.2857-0.0000-0.0000 ( 6779 PWs) bands (ev): -41.3082 -41.3082 -41.3072 -41.3072 -20.5773 -20.5773 -20.5668 -20.5668 -18.8863 -18.8863 -18.8691 -18.8691 -18.7682 -18.7682 -18.7551 -18.7551 -6.8388 -6.8388 -6.6717 -6.6717 -4.8682 -4.8682 -4.1005 -4.1005 -3.1402 -3.1402 -3.1271 -3.1271 2.1243 2.1243 2.1695 2.1695 3.1430 3.1430 3.3902 3.3902 3.8169 3.8169 3.9609 3.9609 4.3248 4.3248 4.8661 4.8661 5.1426 5.1426 5.8336 5.8336 6.0495 6.0495 6.1651 6.1651 6.3193 6.3193 6.3499 6.3499 6.7311 6.7311 6.8625 6.8625 9.7651 9.7651 9.9585 9.9585 10.4542 10.4542 10.6219 10.6219 10.8428 10.8428 10.9140 10.9140 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 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 = 0.2857-0.0000 0.1341 ( 6774 PWs) bands (ev): -41.3082 -41.3082 -41.3072 -41.3072 -20.5773 -20.5773 -20.5668 -20.5668 -18.8863 -18.8863 -18.8691 -18.8691 -18.7682 -18.7682 -18.7551 -18.7551 -6.8232 -6.8232 -6.6895 -6.6895 -4.8657 -4.8657 -4.1008 -4.1008 -3.1410 -3.1410 -3.1262 -3.1262 2.0871 2.0871 2.2440 2.2440 3.1805 3.1805 3.3809 3.3809 3.8096 3.8096 3.8203 3.8203 4.3479 4.3479 4.8687 4.8687 5.0548 5.0548 5.8062 5.8062 6.0998 6.0998 6.1696 6.1696 6.3517 6.3517 6.5146 6.5146 6.7549 6.7549 6.8575 6.8575 9.6783 9.6783 10.0305 10.0305 10.4216 10.4216 10.6539 10.6539 10.8492 10.8492 10.9408 10.9409 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 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 = 0.2857 0.1394-0.0184 ( 6791 PWs) bands (ev): -41.3081 -41.3081 -41.3073 -41.3073 -20.5770 -20.5770 -20.5677 -20.5677 -18.8856 -18.8856 -18.8699 -18.8699 -18.7681 -18.7681 -18.7574 -18.7574 -6.7414 -6.7414 -6.5877 -6.5877 -4.7839 -4.7839 -4.1701 -4.1701 -3.4867 -3.4867 -3.4066 -3.4066 2.7030 2.7030 2.8096 2.8096 3.1727 3.1727 3.5567 3.5567 3.7412 3.7412 4.1749 4.1749 4.2497 4.2497 4.8443 4.8443 5.2015 5.2015 5.3892 5.3892 5.8777 5.8777 6.0700 6.0700 6.3643 6.3643 6.5442 6.5442 6.6864 6.6864 6.7736 6.7736 9.8448 9.8448 9.9520 9.9520 10.1144 10.1144 10.4359 10.4359 10.5573 10.5573 10.7739 10.7739 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 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 = 0.2857 0.1394 0.1157 ( 6793 PWs) bands (ev): -41.3081 -41.3081 -41.3073 -41.3073 -20.5770 -20.5770 -20.5677 -20.5677 -18.8856 -18.8856 -18.8699 -18.8699 -18.7681 -18.7681 -18.7574 -18.7574 -6.7318 -6.7318 -6.5984 -6.5984 -4.7841 -4.7841 -4.1671 -4.1671 -3.4960 -3.4960 -3.3990 -3.3990 2.6674 2.6674 2.9381 2.9381 3.2195 3.2195 3.3672 3.3672 3.9008 3.9008 3.9645 3.9645 4.3102 4.3102 4.9075 4.9075 5.1052 5.1052 5.3030 5.3030 5.8286 5.8286 6.1610 6.1610 6.3818 6.3818 6.6529 6.6529 6.7255 6.7255 6.8163 6.8163 9.8135 9.8135 10.0256 10.0256 10.1490 10.1490 10.3301 10.3301 10.5448 10.5448 10.7931 10.7931 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 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 = 0.2857 0.1394-0.1525 ( 6787 PWs) bands (ev): -41.3081 -41.3081 -41.3073 -41.3073 -20.5770 -20.5770 -20.5677 -20.5677 -18.8856 -18.8856 -18.8699 -18.8699 -18.7681 -18.7681 -18.7574 -18.7574 -6.7257 -6.7257 -6.6053 -6.6053 -4.7824 -4.7824 -4.1702 -4.1702 -3.4825 -3.4825 -3.4102 -3.4102 2.7152 2.7152 2.8884 2.8884 3.2963 3.2963 3.3484 3.3484 3.7885 3.7885 3.9428 3.9428 4.2910 4.2910 4.9214 4.9214 5.2380 5.2380 5.2929 5.2929 5.8457 5.8457 6.1368 6.1368 6.4436 6.4436 6.5792 6.5792 6.7247 6.7247 6.8013 6.8013 9.8229 9.8229 10.0065 10.0065 10.1295 10.1295 10.4628 10.4628 10.5815 10.5815 10.7371 10.7371 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 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 = 0.2857 0.2787-0.0368 ( 6779 PWs) bands (ev): -41.3078 -41.3078 -41.3075 -41.3075 -20.5764 -20.5764 -20.5694 -20.5694 -18.8842 -18.8842 -18.8715 -18.8715 -18.7671 -18.7671 -18.7622 -18.7622 -6.5457 -6.5457 -6.4330 -6.4330 -4.6015 -4.6015 -4.3991 -4.3991 -3.9276 -3.9276 -3.8313 -3.8313 3.1183 3.1183 3.5236 3.5236 3.6891 3.6891 3.8267 3.8267 4.2686 4.2686 4.3617 4.3617 4.4462 4.4462 4.7138 4.7138 5.0628 5.0628 5.3992 5.3992 5.6201 5.6201 5.9575 5.9575 6.2882 6.2882 6.4898 6.4898 6.6027 6.6027 6.7574 6.7574 8.5962 8.5962 8.8472 8.8472 9.9725 9.9725 10.0630 10.0630 10.1606 10.1606 10.4759 10.4759 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 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 = 0.2857 0.2787 0.0973 ( 6784 PWs) bands (ev): -41.3078 -41.3078 -41.3075 -41.3075 -20.5764 -20.5764 -20.5694 -20.5694 -18.8842 -18.8842 -18.8715 -18.8715 -18.7671 -18.7671 -18.7622 -18.7622 -6.5445 -6.5445 -6.4338 -6.4338 -4.6096 -4.6096 -4.3889 -4.3889 -3.9442 -3.9442 -3.8174 -3.8174 3.1363 3.1363 3.5941 3.5941 3.6566 3.6566 3.8822 3.8822 4.2643 4.2643 4.3769 4.3769 4.4964 4.4964 4.5459 4.5459 4.8948 4.8948 5.1443 5.1443 5.9005 5.9005 5.9954 5.9954 6.3472 6.3472 6.6002 6.6002 6.6346 6.6346 6.7570 6.7570 8.5931 8.5931 8.8614 8.8614 9.9651 9.9651 10.1184 10.1184 10.1556 10.1556 10.4546 10.4546 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 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 = 0.2857 0.2787-0.1709 ( 6805 PWs) bands (ev): -41.3079 -41.3079 -41.3076 -41.3076 -20.5764 -20.5764 -20.5694 -20.5694 -18.8842 -18.8842 -18.8715 -18.8715 -18.7670 -18.7670 -18.7622 -18.7622 -6.5389 -6.5389 -6.4399 -6.4399 -4.6028 -4.6028 -4.4032 -4.4032 -3.9077 -3.9077 -3.8457 -3.8457 3.1927 3.1927 3.5434 3.5434 3.6538 3.6538 3.8903 3.8903 4.1292 4.1292 4.3483 4.3483 4.4883 4.4883 4.6813 4.6813 4.8980 4.8980 5.2522 5.2522 5.7602 5.7602 6.0652 6.0652 6.3637 6.3637 6.4760 6.4760 6.6892 6.6892 6.7984 6.7984 8.7056 8.7056 8.7487 8.7487 10.0540 10.0540 10.0641 10.0641 10.1173 10.1173 10.4879 10.4879 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 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 = 0.4286-0.0000-0.0000 ( 6764 PWs) bands (ev): -41.3055 -41.3055 -41.3051 -41.3051 -20.5854 -20.5854 -20.5813 -20.5813 -18.9065 -18.9065 -18.8997 -18.8997 -18.7618 -18.7618 -18.7567 -18.7567 -6.6692 -6.6692 -6.6167 -6.6167 -4.5700 -4.5700 -4.2652 -4.2652 -3.0605 -3.0605 -3.0558 -3.0558 2.2584 2.2584 2.3457 2.3457 2.8484 2.8484 3.0576 3.0576 3.8370 3.8370 3.9142 3.9142 4.4293 4.4293 4.7249 4.7249 5.0967 5.0967 5.2365 5.2365 5.5856 5.5856 5.6504 5.6504 6.0120 6.0120 6.1206 6.1206 6.6241 6.6241 6.7033 6.7033 10.1730 10.1730 10.2370 10.2370 10.4549 10.4549 10.6700 10.6700 11.0732 11.0732 11.1123 11.1123 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 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 = 0.4286-0.0000 0.1341 ( 6769 PWs) bands (ev): -41.3055 -41.3055 -41.3051 -41.3051 -20.5854 -20.5854 -20.5813 -20.5813 -18.9065 -18.9065 -18.8997 -18.8997 -18.7618 -18.7618 -18.7567 -18.7567 -6.6704 -6.6704 -6.6153 -6.6153 -4.5704 -4.5704 -4.2648 -4.2648 -3.0608 -3.0608 -3.0554 -3.0554 2.2294 2.2294 2.3824 2.3824 2.8854 2.8854 3.0098 3.0098 3.7386 3.7386 3.9561 3.9561 4.4348 4.4348 4.8576 4.8576 5.0981 5.0981 5.2361 5.2361 5.5830 5.5830 5.6621 5.6621 5.9244 5.9244 6.0958 6.0958 6.6391 6.6391 6.7027 6.7027 10.1864 10.1864 10.2358 10.2358 10.4509 10.4509 10.6494 10.6494 11.0469 11.0469 11.0948 11.0948 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 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 = 0.4286 0.1394-0.0184 ( 6784 PWs) bands (ev): -41.3055 -41.3055 -41.3051 -41.3051 -20.5855 -20.5855 -20.5818 -20.5818 -18.9062 -18.9062 -18.8999 -18.8999 -18.7625 -18.7625 -18.7583 -18.7583 -6.5813 -6.5813 -6.5320 -6.5320 -4.5075 -4.5075 -4.2531 -4.2531 -3.4000 -3.4000 -3.3661 -3.3661 2.8525 2.8525 2.9092 2.9092 2.9430 2.9430 3.2623 3.2623 3.6474 3.6474 3.6726 3.6726 4.5035 4.5035 4.7543 4.7543 4.9984 4.9984 5.1755 5.1755 5.5027 5.5027 5.5844 5.5844 6.2002 6.2002 6.3755 6.3755 6.5607 6.5607 6.6068 6.6068 9.9478 9.9478 10.1280 10.1280 10.4608 10.4608 10.5395 10.5395 10.6152 10.6152 10.6799 10.6799 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 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 = 0.4286 0.1394 0.1157 ( 6780 PWs) bands (ev): -41.3054 -41.3054 -41.3052 -41.3052 -20.5855 -20.5855 -20.5818 -20.5818 -18.9062 -18.9062 -18.8999 -18.8999 -18.7625 -18.7625 -18.7583 -18.7583 -6.5821 -6.5821 -6.5311 -6.5311 -4.5077 -4.5077 -4.2528 -4.2528 -3.3965 -3.3965 -3.3694 -3.3694 2.7743 2.7743 2.9129 2.9129 3.0275 3.0275 3.1314 3.1314 3.7418 3.7418 3.8377 3.8377 4.3758 4.3758 4.7859 4.7859 4.9352 4.9352 5.0448 5.0448 5.6548 5.6548 5.6993 5.6993 6.1872 6.1872 6.3495 6.3495 6.5069 6.5069 6.5485 6.5485 10.0788 10.0788 10.2657 10.2657 10.4596 10.4596 10.4707 10.4707 10.5441 10.5441 10.6074 10.6074 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 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 = 0.4286 0.1394-0.1525 ( 6780 PWs) bands (ev): -41.3054 -41.3054 -41.3051 -41.3051 -20.5855 -20.5855 -20.5818 -20.5818 -18.9062 -18.9062 -18.8999 -18.8999 -18.7625 -18.7625 -18.7583 -18.7583 -6.5826 -6.5826 -6.5306 -6.5306 -4.5077 -4.5077 -4.2529 -4.2529 -3.3995 -3.3995 -3.3666 -3.3666 2.7741 2.7741 2.9333 2.9333 3.0182 3.0182 3.1024 3.1024 3.8102 3.8102 3.8576 3.8576 4.2548 4.2548 4.8624 4.8624 4.8964 4.8964 5.1064 5.1064 5.5792 5.5792 5.6677 5.6677 6.2116 6.2116 6.3787 6.3787 6.5062 6.5062 6.5615 6.5615 9.9371 9.9371 10.1227 10.1227 10.4688 10.4688 10.5119 10.5119 10.6241 10.6241 10.6833 10.6833 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 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 = 0.4286 0.2787-0.0368 ( 6809 PWs) bands (ev): -41.3054 -41.3054 -41.3053 -41.3053 -20.5856 -20.5856 -20.5826 -20.5826 -18.9058 -18.9058 -18.9003 -18.9003 -18.7632 -18.7632 -18.7613 -18.7613 -6.4108 -6.4108 -6.3711 -6.3711 -4.3779 -4.3779 -4.2743 -4.2743 -3.8806 -3.8806 -3.8396 -3.8396 2.8063 2.8063 2.9861 2.9861 3.6092 3.6092 3.6769 3.6769 4.2286 4.2286 4.3136 4.3136 4.4782 4.4782 4.5612 4.5612 5.0785 5.0785 5.1245 5.1245 5.6471 5.6471 5.8312 5.8312 5.9857 5.9857 6.2176 6.2176 6.5243 6.5243 6.6232 6.6232 8.7140 8.7140 8.8481 8.8481 10.0810 10.0810 10.2800 10.2800 10.5044 10.5044 10.5503 10.5503 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 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 = 0.4286 0.2787 0.0973 ( 6810 PWs) bands (ev): -41.3054 -41.3054 -41.3053 -41.3053 -20.5856 -20.5856 -20.5826 -20.5826 -18.9058 -18.9058 -18.9003 -18.9003 -18.7632 -18.7632 -18.7613 -18.7613 -6.4108 -6.4108 -6.3712 -6.3712 -4.3782 -4.3782 -4.2730 -4.2730 -3.8759 -3.8759 -3.8449 -3.8449 2.7442 2.7442 2.9032 2.9032 3.7362 3.7362 3.7726 3.7726 4.3291 4.3291 4.3962 4.3962 4.5527 4.5527 4.6311 4.6311 4.7583 4.7583 4.9181 4.9181 5.7529 5.7529 5.8437 5.8437 6.0143 6.0143 6.2155 6.2155 6.4735 6.4735 6.5795 6.5795 8.7156 8.7156 8.8639 8.8639 10.1491 10.1491 10.3735 10.3735 10.4964 10.4964 10.5460 10.5460 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 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 = 0.4286 0.2787-0.1709 ( 6807 PWs) bands (ev): -41.3054 -41.3054 -41.3053 -41.3053 -20.5856 -20.5856 -20.5826 -20.5826 -18.9058 -18.9058 -18.9003 -18.9003 -18.7632 -18.7632 -18.7613 -18.7613 -6.4114 -6.4114 -6.3705 -6.3705 -4.3770 -4.3770 -4.2744 -4.2744 -3.8797 -3.8797 -3.8410 -3.8410 2.7508 2.7508 2.8675 2.8675 3.8098 3.8098 3.9224 3.9224 4.2261 4.2261 4.3041 4.3041 4.4494 4.4494 4.5749 4.5749 4.7825 4.7825 5.0277 5.0277 5.7260 5.7260 5.8300 5.8300 6.0809 6.0809 6.3079 6.3079 6.4379 6.4379 6.5340 6.5340 8.7634 8.7634 8.8122 8.8122 10.0810 10.0810 10.3006 10.3006 10.4791 10.4791 10.5601 10.5601 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 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 8.0902 ev ! total energy = -324.38213549 Ry Harris-Foulkes estimate = -324.38213549 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.14269187 Ry hartree contribution = 74.89815335 Ry xc contribution = -74.84274019 Ry ewald contribution = -220.29485678 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrSe3.save init_run : 8.57s CPU 19.33s WALL ( 1 calls) electrons : 161.84s CPU 167.81s WALL ( 1 calls) Called by init_run: wfcinit : 4.91s CPU 5.88s WALL ( 1 calls) potinit : 0.65s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 140.05s CPU 143.81s WALL ( 12 calls) sum_band : 18.90s CPU 19.29s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.69s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.19s CPU 0.54s WALL ( 12 calls) newd : 2.94s CPU 3.05s WALL ( 12 calls) mix_rho : 0.13s CPU 1.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.40s WALL ( 800 calls) cegterg : 134.98s CPU 138.48s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.70s WALL ( 384 calls) addusdens : 1.28s CPU 1.28s WALL ( 12 calls) Called by *egterg: h_psi : 70.95s CPU 72.64s WALL ( 1453 calls) s_psi : 7.60s CPU 7.66s WALL ( 1453 calls) g_psi : 0.17s CPU 0.17s WALL ( 1037 calls) cdiaghg : 32.53s CPU 32.30s WALL ( 1389 calls) cegterg:over : 12.06s CPU 11.83s WALL ( 1037 calls) cegterg:upda : 2.82s CPU 3.16s WALL ( 1037 calls) cegterg:last : 1.64s CPU 1.76s WALL ( 384 calls) Called by h_psi: h_psi:vloc : 54.26s CPU 55.10s WALL ( 1453 calls) h_psi:vnl : 16.53s CPU 17.31s WALL ( 1453 calls) add_vuspsi : 5.82s CPU 6.33s WALL ( 1453 calls) General routines calbec : 14.81s CPU 14.98s WALL ( 1837 calls) fft : 0.89s CPU 1.87s WALL ( 366 calls) ffts : 0.03s CPU 0.05s WALL ( 96 calls) fftw : 61.58s CPU 62.75s WALL ( 331928 calls) interpolate : 0.34s CPU 0.41s WALL ( 96 calls) Parallel routines fft_scatter : 42.95s CPU 43.76s WALL ( 332390 calls) PWSCF : 3m 1.53s CPU 3m47.80s WALL This run was terminated on: 2:30: 0 25May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=