Program PWSCF v.5.1.1 starts on 23Jul2015 at 18:41:28 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 33 22 6 1547 868 132 Max 34 23 7 1554 891 141 Sum 1603 1095 319 74431 42251 6557 bravais-lattice index = 14 lattice parameter (alat) = 7.3680 a.u. unit-cell volume = 1003.5020 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 7.368042 celldm(2)= 1.383945 celldm(3)= 1.812773 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.383945 0.000000 ) a(3) = ( 0.000000 0.000000 1.812773 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.722572 -0.000000 ) b(3) = ( 0.000000 0.000000 0.551641 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 12.00 91.22400 Zr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6919723 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9063863 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6919723 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9063863 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6919723 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9063863 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6919723 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9063863 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1379103), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2758206), wk = 0.0071429 k( 4) = ( 0.0000000 0.1445145 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1445145 0.1379103), wk = 0.0285714 k( 6) = ( 0.0000000 0.1445145 -0.2758206), wk = 0.0142857 k( 7) = ( 0.0000000 0.2890289 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2890289 0.1379103), wk = 0.0285714 k( 9) = ( 0.0000000 0.2890289 -0.2758206), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1379103), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2758206), wk = 0.0142857 k( 13) = ( 0.1428571 0.1445145 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1445145 0.1379103), wk = 0.0571429 k( 15) = ( 0.1428571 0.1445145 -0.2758206), wk = 0.0285714 k( 16) = ( 0.1428571 0.2890289 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2890289 0.1379103), wk = 0.0571429 k( 18) = ( 0.1428571 0.2890289 -0.2758206), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1379103), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2758206), wk = 0.0142857 k( 22) = ( 0.2857143 0.1445145 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1445145 0.1379103), wk = 0.0571429 k( 24) = ( 0.2857143 0.1445145 -0.2758206), wk = 0.0285714 k( 25) = ( 0.2857143 0.2890289 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2890289 0.1379103), wk = 0.0571429 k( 27) = ( 0.2857143 0.2890289 -0.2758206), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1379103), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2758206), wk = 0.0142857 k( 31) = ( 0.4285714 0.1445145 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1445145 0.1379103), wk = 0.0571429 k( 33) = ( 0.4285714 0.1445145 -0.2758206), wk = 0.0285714 k( 34) = ( 0.4285714 0.2890289 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2890289 0.1379103), wk = 0.0571429 k( 36) = ( 0.4285714 0.2890289 -0.2758206), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 74431 G-vectors FFT dimensions: ( 40, 54, 72) Smooth grid: 42251 G-vectors FFT dimensions: ( 32, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 244, 76) NL pseudopotentials 0.36 Mb ( 122, 192) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1549) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 244, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 63.98855, renormalised to 64.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 45.0 secs per-process dynamical memory: 43.7 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 = 1.37E-04, avg # of iterations = 2.7 total cpu time spent up to now is 77.8 secs total energy = -445.25118883 Ry Harris-Foulkes estimate = -445.28161981 Ry estimated scf accuracy < 0.09795744 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.8 total cpu time spent up to now is 92.0 secs total energy = -445.24607404 Ry Harris-Foulkes estimate = -445.25603658 Ry estimated scf accuracy < 0.02759787 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 3.3 total cpu time spent up to now is 109.9 secs total energy = -445.24885392 Ry Harris-Foulkes estimate = -445.25060079 Ry estimated scf accuracy < 0.00425179 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 6.3 total cpu time spent up to now is 138.2 secs total energy = -445.24879877 Ry Harris-Foulkes estimate = -445.25054716 Ry estimated scf accuracy < 0.00300870 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-06, avg # of iterations = 4.2 total cpu time spent up to now is 163.8 secs total energy = -445.24942741 Ry Harris-Foulkes estimate = -445.25009441 Ry estimated scf accuracy < 0.00100919 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.2 total cpu time spent up to now is 185.9 secs total energy = -445.24972558 Ry Harris-Foulkes estimate = -445.24983345 Ry estimated scf accuracy < 0.00019354 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 203.6 secs total energy = -445.24977541 Ry Harris-Foulkes estimate = -445.24977828 Ry estimated scf accuracy < 0.00000589 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 3.3 total cpu time spent up to now is 222.1 secs total energy = -445.24977735 Ry Harris-Foulkes estimate = -445.24977739 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 3.9 total cpu time spent up to now is 246.3 secs total energy = -445.24977729 Ry Harris-Foulkes estimate = -445.24977750 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 3.1 total cpu time spent up to now is 264.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5261 PWs) bands (ev): -35.7881 -35.7881 -35.7642 -35.7642 -35.7447 -35.7447 -35.7338 -35.7338 -15.1126 -15.1126 -15.0865 -15.0865 -15.0347 -15.0347 -14.9419 -14.9419 -13.4315 -13.4315 -13.4093 -13.4093 -13.3604 -13.3604 -13.3366 -13.3366 -13.3121 -13.3121 -13.1745 -13.1745 -13.1698 -13.1698 -13.1200 -13.1200 0.8839 0.8839 2.0848 2.0848 5.7731 5.7731 6.5728 6.5728 7.7793 7.7793 9.2311 9.2311 9.3672 9.3672 9.5306 9.5306 10.5797 10.5797 10.7009 10.7009 10.8456 10.8456 11.0838 11.0838 12.4407 12.4407 12.7743 12.7743 12.8522 12.8522 12.8575 12.8575 13.4228 13.4228 13.7903 13.7903 13.9225 13.9225 14.1254 14.1254 14.2918 14.2918 14.8447 14.8448 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 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 0.1379 ( 5285 PWs) bands (ev): -35.7855 -35.7855 -35.7692 -35.7692 -35.7417 -35.7417 -35.7347 -35.7347 -15.1110 -15.1110 -15.0950 -15.0950 -15.0164 -15.0164 -14.9531 -14.9531 -13.4282 -13.4282 -13.4164 -13.4164 -13.3599 -13.3599 -13.3382 -13.3382 -13.2907 -13.2907 -13.1947 -13.1947 -13.1608 -13.1608 -13.1268 -13.1268 1.0364 1.0364 1.8779 1.8779 5.8399 5.8399 6.3859 6.3859 8.0174 8.0174 9.1374 9.1374 9.3997 9.3997 10.0320 10.0320 10.3067 10.3067 10.7154 10.7154 10.7982 10.7982 11.0674 11.0674 12.3973 12.3973 12.5113 12.5113 12.5421 12.5421 13.1587 13.1587 13.4448 13.4448 13.5342 13.5342 13.8150 13.8150 14.0210 14.0210 14.6888 14.6888 14.8094 14.8094 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 0.8837 0.8837 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 0.0000-0.2758 ( 5268 PWs) bands (ev): -35.7782 -35.7782 -35.7782 -35.7782 -35.7373 -35.7373 -35.7373 -35.7373 -15.1054 -15.1054 -15.1054 -15.1054 -14.9821 -14.9821 -14.9821 -14.9821 -13.4236 -13.4236 -13.4236 -13.4236 -13.3504 -13.3504 -13.3504 -13.3504 -13.2412 -13.2412 -13.2412 -13.2412 -13.1433 -13.1433 -13.1433 -13.1433 1.4312 1.4312 1.4312 1.4312 6.0549 6.0549 6.0549 6.0549 8.6224 8.6224 8.6224 8.6224 9.8037 9.8037 9.8037 9.8037 10.5909 10.5909 10.5909 10.5909 10.9296 10.9296 10.9296 10.9296 12.3700 12.3700 12.3700 12.3700 12.6593 12.6593 12.6593 12.6593 13.3632 13.3632 13.3632 13.3632 14.0331 14.0331 14.0331 14.0331 15.1084 15.1084 15.1085 15.1085 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 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 0.1445-0.0000 ( 5278 PWs) bands (ev): -35.7842 -35.7842 -35.7612 -35.7612 -35.7492 -35.7492 -35.7364 -35.7364 -15.1053 -15.1053 -15.0747 -15.0747 -15.0409 -15.0409 -14.9560 -14.9560 -13.4187 -13.4187 -13.4074 -13.4074 -13.3553 -13.3553 -13.3392 -13.3392 -13.2955 -13.2955 -13.1926 -13.1926 -13.1741 -13.1741 -13.1373 -13.1373 1.0396 1.0396 2.0266 2.0266 5.8006 5.8006 6.5257 6.5257 7.5932 7.5932 9.2539 9.2539 9.3118 9.3118 9.9887 9.9887 10.2810 10.2810 10.5173 10.5173 10.9077 10.9077 11.3422 11.3422 12.5809 12.5809 12.7748 12.7748 12.9110 12.9110 12.9633 12.9633 13.1164 13.1164 13.5218 13.5218 13.7007 13.7007 14.2841 14.2841 14.4034 14.4034 14.4767 14.4767 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1445 0.1379 ( 5270 PWs) bands (ev): -35.7818 -35.7818 -35.7665 -35.7665 -35.7453 -35.7453 -35.7374 -35.7374 -15.1029 -15.1029 -15.0838 -15.0838 -15.0237 -15.0237 -14.9663 -14.9663 -13.4135 -13.4135 -13.4093 -13.4093 -13.3504 -13.3504 -13.3454 -13.3454 -13.2847 -13.2847 -13.2094 -13.2094 -13.1685 -13.1685 -13.1399 -13.1399 1.1740 1.1740 1.8716 1.8716 5.7758 5.7758 6.2740 6.2740 7.9699 7.9699 9.3948 9.3948 9.5910 9.5910 9.8243 9.8243 10.1104 10.1104 10.5673 10.5673 10.9742 10.9742 11.2681 11.2681 12.5253 12.5253 12.5698 12.5698 12.6989 12.6989 12.8463 12.8463 13.1869 13.1869 13.3007 13.3007 13.9781 13.9781 14.2052 14.2052 14.2485 14.2485 14.7106 14.7106 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 0.4887 0.4887 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1445-0.2758 ( 5254 PWs) bands (ev): -35.7750 -35.7750 -35.7750 -35.7750 -35.7404 -35.7404 -35.7404 -35.7404 -15.0954 -15.0954 -15.0954 -15.0954 -14.9927 -14.9927 -14.9927 -14.9927 -13.4092 -13.4092 -13.4092 -13.4092 -13.3496 -13.3496 -13.3496 -13.3496 -13.2504 -13.2504 -13.2504 -13.2504 -13.1520 -13.1520 -13.1520 -13.1520 1.5122 1.5122 1.5122 1.5122 5.9099 5.9099 5.9099 5.9099 8.7916 8.7916 8.7916 8.7916 9.7373 9.7373 9.7373 9.7373 10.5793 10.5793 10.5793 10.5793 10.9834 10.9834 10.9834 10.9834 12.4241 12.4241 12.4241 12.4241 12.5413 12.5413 12.5413 12.5413 13.5702 13.5702 13.5702 13.5702 13.8313 13.8313 13.8313 13.8313 14.2892 14.2892 14.2892 14.2892 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 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 0.2890-0.0000 ( 5286 PWs) bands (ev): -35.7736 -35.7736 -35.7604 -35.7604 -35.7534 -35.7534 -35.7439 -35.7439 -15.0867 -15.0867 -15.0654 -15.0654 -15.0344 -15.0344 -14.9922 -14.9922 -13.4090 -13.4090 -13.3999 -13.3999 -13.3414 -13.3414 -13.3152 -13.3152 -13.2763 -13.2763 -13.2365 -13.2365 -13.1816 -13.1816 -13.1694 -13.1694 1.4204 1.4204 1.8081 1.8081 5.8886 5.8886 6.1546 6.1546 8.0624 8.0624 8.8217 8.8217 9.4113 9.4113 9.7711 9.7711 10.3451 10.3451 10.4691 10.4691 11.2932 11.2932 11.6047 11.6047 11.8614 11.8614 12.3344 12.3344 13.0443 13.0443 13.1346 13.1346 13.4746 13.4746 13.6110 13.6110 13.8684 13.8684 14.3079 14.3079 14.5069 14.5069 14.8681 14.8683 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 0.9781 0.9781 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 0.2890 0.1379 ( 5271 PWs) bands (ev): -35.7720 -35.7720 -35.7632 -35.7632 -35.7511 -35.7511 -35.7448 -35.7448 -15.0823 -15.0823 -15.0652 -15.0652 -15.0314 -15.0314 -14.9996 -14.9996 -13.3992 -13.3992 -13.3880 -13.3880 -13.3457 -13.3457 -13.3279 -13.3279 -13.2784 -13.2784 -13.2501 -13.2501 -13.1762 -13.1762 -13.1647 -13.1647 1.4945 1.4945 1.7729 1.7729 5.7274 5.7274 5.9227 5.9227 8.5036 8.5036 9.2890 9.2890 9.4889 9.4889 9.7482 9.7482 10.1899 10.1899 10.5055 10.5055 11.0665 11.0665 11.3230 11.3230 11.9734 11.9734 12.1254 12.1254 12.7903 12.7903 12.8311 12.8311 13.5765 13.5765 13.6049 13.6049 13.8084 13.8084 14.2788 14.2788 14.3203 14.3203 14.7401 14.7401 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 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 0.2890-0.2758 ( 5248 PWs) bands (ev): -35.7680 -35.7680 -35.7680 -35.7680 -35.7475 -35.7475 -35.7475 -35.7475 -15.0721 -15.0721 -15.0721 -15.0721 -15.0170 -15.0170 -15.0170 -15.0170 -13.3770 -13.3770 -13.3770 -13.3770 -13.3512 -13.3512 -13.3512 -13.3512 -13.2714 -13.2714 -13.2714 -13.2714 -13.1660 -13.1660 -13.1660 -13.1660 1.6533 1.6533 1.6533 1.6533 5.6597 5.6597 5.6597 5.6597 9.3870 9.3870 9.3870 9.3870 9.6470 9.6470 9.6470 9.6470 10.2376 10.2376 10.2376 10.2376 10.8897 10.8897 10.8897 10.8897 12.0849 12.0849 12.0849 12.0849 12.6018 12.6018 12.6018 12.6018 13.6114 13.6114 13.6114 13.6114 14.1037 14.1037 14.1037 14.1037 14.3573 14.3573 14.3573 14.3573 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 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 ( 5282 PWs) bands (ev): -35.7848 -35.7848 -35.7625 -35.7625 -35.7450 -35.7450 -35.7357 -35.7357 -15.1082 -15.1082 -15.0865 -15.0865 -15.0399 -15.0399 -14.9542 -14.9542 -13.4340 -13.4340 -13.4033 -13.4033 -13.3563 -13.3563 -13.3364 -13.3364 -13.3177 -13.3177 -13.1930 -13.1930 -13.1791 -13.1791 -13.1359 -13.1359 1.1024 1.1024 2.2164 2.2164 5.7276 5.7276 6.1925 6.1925 7.9031 7.9031 9.1740 9.1740 9.2582 9.2582 9.5368 9.5368 9.7657 9.7657 10.5620 10.5620 10.7801 10.7801 11.9229 11.9229 12.0007 12.0007 12.3864 12.3864 12.4734 12.4734 12.5298 12.5298 13.6321 13.6321 13.9930 13.9930 14.4202 14.4202 14.5139 14.5139 14.5419 14.5419 14.8356 14.8356 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 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 0.1379 ( 5277 PWs) bands (ev): -35.7821 -35.7821 -35.7671 -35.7671 -35.7423 -35.7423 -35.7364 -35.7364 -15.1071 -15.1071 -15.0936 -15.0936 -15.0231 -15.0231 -14.9646 -14.9646 -13.4278 -13.4278 -13.4139 -13.4139 -13.3550 -13.3550 -13.3376 -13.3376 -13.2989 -13.2989 -13.2057 -13.2057 -13.1778 -13.1778 -13.1402 -13.1402 1.2450 1.2450 2.0264 2.0264 5.7780 5.7780 6.1065 6.1065 8.1476 8.1476 8.9103 8.9103 9.1054 9.1054 9.6471 9.6471 10.2313 10.2313 10.6187 10.6187 10.6848 10.6848 11.4605 11.4605 11.9924 11.9924 12.1936 12.1936 12.6115 12.6115 12.9583 12.9583 13.1888 13.1888 13.9407 13.9407 14.2280 14.2280 14.8114 14.8114 15.0367 15.0367 15.1066 15.1066 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 0.4542 0.4542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2758 ( 5258 PWs) bands (ev): -35.7753 -35.7753 -35.7753 -35.7753 -35.7385 -35.7385 -35.7385 -35.7385 -15.1043 -15.1043 -15.1007 -15.1007 -14.9919 -14.9919 -14.9911 -14.9911 -13.4215 -13.4215 -13.4209 -13.4209 -13.3537 -13.3537 -13.3448 -13.3448 -13.2606 -13.2606 -13.2396 -13.2396 -13.1704 -13.1704 -13.1465 -13.1465 1.6117 1.6117 1.6142 1.6142 5.9139 5.9139 5.9328 5.9328 8.5947 8.5947 8.6114 8.6114 9.2537 9.2537 9.2720 9.2720 10.6298 10.6298 10.6673 10.6673 10.9568 10.9568 10.9697 10.9697 12.0123 12.0123 12.0186 12.0186 12.6322 12.6322 12.6407 12.6407 13.8946 13.8946 13.9446 13.9446 14.2968 14.2968 14.3139 14.3139 15.1186 15.1186 15.1242 15.1242 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 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 0.1445-0.0000 ( 5290 PWs) bands (ev): -35.7812 -35.7812 -35.7598 -35.7598 -35.7490 -35.7490 -35.7380 -35.7380 -15.1024 -15.1024 -15.0758 -15.0758 -15.0456 -15.0456 -14.9673 -14.9673 -13.4285 -13.4285 -13.4028 -13.4028 -13.3563 -13.3563 -13.3357 -13.3357 -13.2965 -13.2965 -13.2113 -13.2113 -13.1849 -13.1849 -13.1431 -13.1431 1.2512 1.2512 2.1686 2.1686 5.7489 5.7489 6.1797 6.1797 7.8312 7.8312 9.0053 9.0053 9.0489 9.0489 9.5502 9.5502 10.1665 10.1665 10.4639 10.4639 10.8961 10.8961 11.7177 11.7177 11.9087 11.9087 12.2550 12.2550 12.8241 12.8241 12.9889 12.9889 13.7403 13.7403 13.7870 13.7870 13.8851 13.8851 14.2859 14.2859 14.4971 14.4971 15.0158 15.0160 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 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 0.1445 0.1379 ( 5283 PWs) bands (ev): -35.7788 -35.7788 -35.7647 -35.7647 -35.7457 -35.7457 -35.7389 -35.7389 -15.1004 -15.1004 -15.0837 -15.0837 -15.0298 -15.0298 -14.9769 -14.9769 -13.4219 -13.4219 -13.4089 -13.4089 -13.3476 -13.3476 -13.3403 -13.3403 -13.2905 -13.2905 -13.2234 -13.2234 -13.1809 -13.1809 -13.1464 -13.1464 1.3763 1.3763 2.0245 2.0245 5.7477 5.7477 6.0616 6.0616 8.0320 8.0320 8.7381 8.7381 9.1971 9.1971 9.9495 9.9495 10.0565 10.0565 10.5266 10.5266 10.8670 10.8670 11.4314 11.4314 11.9922 11.9922 12.3896 12.3896 12.6167 12.6167 12.9360 12.9360 13.2689 13.2689 13.7830 13.7830 14.1192 14.1192 14.3777 14.3777 14.7728 14.7728 14.9992 14.9992 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445-0.2758 ( 5276 PWs) bands (ev): -35.7725 -35.7725 -35.7725 -35.7725 -35.7414 -35.7414 -35.7414 -35.7414 -15.0954 -15.0954 -15.0924 -15.0924 -15.0016 -15.0016 -15.0011 -15.0011 -13.4140 -13.4140 -13.4137 -13.4137 -13.3469 -13.3469 -13.3422 -13.3422 -13.2694 -13.2694 -13.2501 -13.2501 -13.1723 -13.1723 -13.1523 -13.1523 1.6897 1.6897 1.6920 1.6920 5.8401 5.8401 5.8575 5.8575 8.4013 8.4013 8.4255 8.4255 9.5421 9.5421 9.5488 9.5488 10.5486 10.5486 10.5811 10.5811 10.9715 10.9715 10.9831 10.9831 12.1814 12.1814 12.1863 12.1863 12.6279 12.6279 12.6422 12.6422 13.5568 13.5568 13.6032 13.6032 14.2137 14.2137 14.2201 14.2201 14.8299 14.8299 14.8390 14.8390 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 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 0.2890-0.0000 ( 5291 PWs) bands (ev): -35.7715 -35.7715 -35.7593 -35.7593 -35.7529 -35.7529 -35.7444 -35.7444 -15.0867 -15.0867 -15.0677 -15.0677 -15.0396 -15.0396 -15.0009 -15.0009 -13.4205 -13.4205 -13.4085 -13.4085 -13.3399 -13.3399 -13.3145 -13.3145 -13.2878 -13.2878 -13.2361 -13.2361 -13.1983 -13.1983 -13.1588 -13.1588 1.6131 1.6131 1.9747 1.9747 5.8120 5.8120 5.9915 5.9915 8.2246 8.2246 8.8144 8.8144 8.9123 8.9123 9.1282 9.1282 10.2788 10.2788 10.4364 10.4364 11.2698 11.2698 11.5781 11.5781 11.6783 11.6783 11.9314 11.9314 13.3144 13.3144 13.4517 13.4517 13.5457 13.5457 13.7765 13.7765 14.1627 14.1627 14.4115 14.4115 14.4445 14.4445 14.7998 14.7998 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 0.0001 0.0001 0.0000 0.0000 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 0.2890 0.1379 ( 5278 PWs) bands (ev): -35.7700 -35.7700 -35.7618 -35.7618 -35.7509 -35.7509 -35.7453 -35.7453 -15.0827 -15.0827 -15.0674 -15.0674 -15.0368 -15.0368 -15.0076 -15.0076 -13.4127 -13.4127 -13.4035 -13.4035 -13.3385 -13.3385 -13.3225 -13.3225 -13.2883 -13.2883 -13.2540 -13.2540 -13.1855 -13.1855 -13.1603 -13.1603 1.6806 1.6806 1.9396 1.9396 5.7207 5.7207 5.8570 5.8570 8.2734 8.2734 8.5568 8.5568 9.2754 9.2754 9.6732 9.6732 10.2347 10.2347 10.4152 10.4152 11.0503 11.0503 11.2991 11.2991 11.8373 11.8373 12.1065 12.1065 12.9170 12.9170 13.1544 13.1544 13.4253 13.4253 13.8085 13.8085 13.9932 13.9932 14.2567 14.2567 14.6607 14.6607 14.7336 14.7336 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 0.9120 0.9120 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 0.2890-0.2758 ( 5272 PWs) bands (ev): -35.7662 -35.7662 -35.7662 -35.7662 -35.7478 -35.7478 -35.7478 -35.7478 -15.0743 -15.0743 -15.0728 -15.0728 -15.0236 -15.0236 -15.0235 -15.0235 -13.4011 -13.4011 -13.4001 -13.4001 -13.3357 -13.3357 -13.3338 -13.3338 -13.2840 -13.2840 -13.2733 -13.2733 -13.1731 -13.1731 -13.1650 -13.1650 1.8258 1.8258 1.8269 1.8269 5.6802 5.6802 5.6878 5.6878 8.3913 8.3913 8.4063 8.4063 9.8571 9.8571 9.8602 9.8602 10.3468 10.3468 10.3637 10.3637 10.8608 10.8608 10.8715 10.8715 12.1900 12.1900 12.1941 12.1941 12.7253 12.7253 12.7389 12.7389 13.3796 13.3796 13.3982 13.3982 14.1446 14.1446 14.1561 14.1561 14.6623 14.6623 14.6842 14.6842 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 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 ( 5282 PWs) bands (ev): -35.7755 -35.7755 -35.7580 -35.7580 -35.7458 -35.7458 -35.7415 -35.7415 -15.0949 -15.0949 -15.0846 -15.0846 -15.0530 -15.0530 -14.9865 -14.9865 -13.4382 -13.4382 -13.3809 -13.3809 -13.3694 -13.3694 -13.3369 -13.3369 -13.3059 -13.3059 -13.2252 -13.2252 -13.2190 -13.2190 -13.1703 -13.1703 1.7383 1.7383 2.6111 2.6111 5.1878 5.1878 5.2211 5.2211 8.4184 8.4184 8.4441 8.4441 9.3713 9.3713 9.9036 9.9036 9.9823 9.9823 10.2933 10.2933 10.5371 10.5371 11.1497 11.1497 11.5366 11.5366 11.9071 11.9071 12.1109 12.1109 12.2907 12.2907 14.0162 14.0162 14.7797 14.7797 14.9978 14.9978 15.0068 15.0068 15.3563 15.3563 15.6089 15.6090 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 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 0.1379 ( 5275 PWs) bands (ev): -35.7734 -35.7734 -35.7614 -35.7614 -35.7443 -35.7443 -35.7417 -35.7417 -15.0954 -15.0954 -15.0878 -15.0878 -15.0406 -15.0406 -14.9949 -14.9949 -13.4297 -13.4297 -13.3998 -13.3998 -13.3562 -13.3562 -13.3363 -13.3363 -13.3022 -13.3022 -13.2318 -13.2318 -13.2178 -13.2178 -13.1730 -13.1730 1.8527 1.8527 2.4664 2.4664 5.1982 5.1982 5.2256 5.2256 8.4236 8.4236 8.5579 8.5579 9.1960 9.1960 9.8687 9.8687 10.0797 10.0797 10.3479 10.3479 10.5657 10.5657 11.1701 11.1701 11.4081 11.4081 11.7853 11.7853 12.1098 12.1098 12.3202 12.3202 14.0932 14.0932 14.8350 14.8350 14.9212 14.9212 15.4179 15.4180 15.4906 15.4906 15.5447 15.5448 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 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 = 0.2857-0.0000-0.2758 ( 5280 PWs) bands (ev): -35.7679 -35.7679 -35.7679 -35.7679 -35.7425 -35.7425 -35.7425 -35.7425 -15.0958 -15.0958 -15.0901 -15.0901 -15.0174 -15.0174 -15.0152 -15.0152 -13.4181 -13.4181 -13.4102 -13.4102 -13.3547 -13.3547 -13.3438 -13.3438 -13.2799 -13.2799 -13.2532 -13.2532 -13.2118 -13.2118 -13.1760 -13.1760 2.1432 2.1432 2.1465 2.1465 5.2113 5.2113 5.2269 5.2269 8.5008 8.5008 8.5164 8.5164 9.4542 9.4542 9.4550 9.4550 10.2298 10.2298 10.2678 10.2678 10.8490 10.8490 10.8679 10.8679 11.5981 11.5981 11.6021 11.6021 12.1659 12.1659 12.1839 12.1839 14.5439 14.5439 14.5801 14.5801 15.1974 15.1974 15.2174 15.2174 15.4160 15.4160 15.4189 15.4189 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 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 0.1445-0.0000 ( 5298 PWs) bands (ev): -35.7729 -35.7729 -35.7563 -35.7563 -35.7493 -35.7493 -35.7425 -35.7425 -15.0929 -15.0929 -15.0770 -15.0770 -15.0572 -15.0572 -14.9970 -14.9970 -13.4442 -13.4442 -13.3989 -13.3989 -13.3570 -13.3570 -13.3295 -13.3295 -13.2955 -13.2955 -13.2496 -13.2496 -13.2094 -13.2094 -13.1599 -13.1599 1.8669 1.8669 2.5899 2.5899 5.2220 5.2220 5.2692 5.2692 8.2484 8.2484 8.4315 8.4315 8.8910 8.8910 10.0048 10.0048 10.0712 10.0712 10.2651 10.2651 10.5943 10.5943 11.3809 11.3809 11.4839 11.4839 11.8200 11.8200 12.3017 12.3017 12.7305 12.7305 13.9086 13.9086 14.1774 14.1774 14.8071 14.8071 14.9605 14.9605 15.1811 15.1811 15.2535 15.2536 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 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 0.1445 0.1379 ( 5290 PWs) bands (ev): -35.7710 -35.7710 -35.7599 -35.7599 -35.7471 -35.7471 -35.7429 -35.7429 -15.0922 -15.0922 -15.0815 -15.0815 -15.0456 -15.0456 -15.0045 -15.0045 -13.4372 -13.4372 -13.4073 -13.4073 -13.3478 -13.3478 -13.3323 -13.3323 -13.2968 -13.2968 -13.2527 -13.2527 -13.2054 -13.2054 -13.1652 -13.1652 1.9663 1.9663 2.4768 2.4768 5.2298 5.2298 5.2664 5.2664 8.0265 8.0265 8.5521 8.5521 9.0177 9.0177 9.9904 9.9904 10.1929 10.1929 10.3132 10.3132 10.6043 10.6043 11.2187 11.2187 11.5285 11.5285 11.8732 11.8732 12.1402 12.1402 12.5081 12.5081 13.9274 13.9274 14.4989 14.4989 14.6502 14.6502 15.0277 15.0277 15.2724 15.2724 15.4639 15.4639 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 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 0.1445-0.2758 ( 5298 PWs) bands (ev): -35.7660 -35.7660 -35.7660 -35.7660 -35.7445 -35.7445 -35.7445 -35.7445 -15.0904 -15.0904 -15.0856 -15.0856 -15.0246 -15.0246 -15.0229 -15.0229 -13.4280 -13.4280 -13.4150 -13.4150 -13.3451 -13.3451 -13.3340 -13.3340 -13.2930 -13.2930 -13.2588 -13.2588 -13.2000 -13.2000 -13.1717 -13.1717 2.2133 2.2133 2.2163 2.2163 5.2428 5.2428 5.2578 5.2578 8.1320 8.1320 8.1489 8.1489 9.7289 9.7289 9.7333 9.7333 10.1844 10.1844 10.2147 10.2147 10.8846 10.8846 10.9017 10.9017 11.7371 11.7371 11.7397 11.7397 12.1559 12.1559 12.1656 12.1656 14.1982 14.1982 14.2230 14.2230 15.0538 15.0538 15.0582 15.0582 15.3249 15.3249 15.3410 15.3410 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 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 0.2890-0.0000 ( 5300 PWs) bands (ev): -35.7660 -35.7660 -35.7571 -35.7571 -35.7517 -35.7517 -35.7462 -35.7462 -15.0852 -15.0852 -15.0727 -15.0727 -15.0515 -15.0515 -15.0227 -15.0227 -13.4434 -13.4434 -13.4262 -13.4262 -13.3434 -13.3434 -13.3205 -13.3205 -13.2870 -13.2870 -13.2719 -13.2719 -13.1906 -13.1906 -13.1577 -13.1577 2.1745 2.1745 2.4625 2.4625 5.2809 5.2809 5.3135 5.3135 8.0945 8.0945 8.3396 8.3396 8.7284 8.7284 9.4626 9.4626 10.0640 10.0640 10.2738 10.2738 10.9219 10.9219 11.2836 11.2836 11.7237 11.7237 11.8427 11.8427 12.7953 12.7953 13.1674 13.1674 13.3385 13.3385 14.1335 14.1335 14.4265 14.4265 14.6064 14.6064 14.7384 14.7384 15.1787 15.1787 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 0.8003 0.8003 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 0.2890 0.1379 ( 5297 PWs) bands (ev): -35.7647 -35.7647 -35.7585 -35.7585 -35.7508 -35.7508 -35.7470 -35.7470 -15.0824 -15.0824 -15.0720 -15.0720 -15.0497 -15.0497 -15.0279 -15.0279 -13.4385 -13.4385 -13.4252 -13.4252 -13.3448 -13.3448 -13.3262 -13.3262 -13.2865 -13.2865 -13.2686 -13.2686 -13.1882 -13.1882 -13.1634 -13.1634 2.2249 2.2249 2.4299 2.4299 5.2768 5.2768 5.3010 5.3010 7.8590 7.8590 8.0783 8.0783 9.2247 9.2247 9.7010 9.7010 10.1789 10.1789 10.2691 10.2691 10.9000 10.9000 11.1572 11.1572 11.6427 11.6427 11.7960 11.7960 12.5232 12.5232 12.8699 12.8699 13.4358 13.4358 14.2408 14.2408 14.6967 14.6967 14.7862 14.7862 14.8350 14.8350 15.1168 15.1169 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 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 0.2890-0.2758 ( 5304 PWs) bands (ev): -35.7616 -35.7616 -35.7616 -35.7616 -35.7489 -35.7489 -35.7489 -35.7489 -15.0770 -15.0770 -15.0749 -15.0749 -15.0401 -15.0401 -15.0398 -15.0398 -13.4327 -13.4327 -13.4248 -13.4248 -13.3460 -13.3460 -13.3322 -13.3322 -13.2859 -13.2859 -13.2655 -13.2655 -13.1832 -13.1832 -13.1717 -13.1717 2.3356 2.3356 2.3371 2.3371 5.2762 5.2762 5.2838 5.2838 7.8060 7.8060 7.8160 7.8160 9.7342 9.7342 9.7460 9.7460 10.3340 10.3340 10.3389 10.3389 10.8969 10.8969 10.9056 10.9056 11.7004 11.7004 11.7046 11.7046 12.3569 12.3569 12.3576 12.3576 13.9790 13.9790 13.9930 13.9930 14.6436 14.6436 14.6441 14.6441 15.1530 15.1530 15.1628 15.1629 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 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 ( 5294 PWs) bands (ev): -35.7632 -35.7632 -35.7527 -35.7527 -35.7511 -35.7511 -35.7483 -35.7483 -15.0825 -15.0825 -15.0732 -15.0732 -15.0614 -15.0614 -15.0274 -15.0274 -13.4294 -13.4294 -13.4029 -13.4029 -13.3516 -13.3516 -13.3323 -13.3323 -13.2808 -13.2808 -13.2659 -13.2659 -13.2416 -13.2416 -13.2117 -13.2117 2.7353 2.7353 3.2657 3.2657 3.9850 3.9850 4.1611 4.1611 8.7853 8.7853 9.0464 9.0464 9.4754 9.4754 9.5760 9.5760 9.7773 9.7773 10.3513 10.3513 10.4843 10.4843 10.7857 10.7857 11.2261 11.2261 11.7834 11.7834 11.8321 11.8321 11.9021 11.9021 15.1072 15.1072 15.1357 15.1357 15.4402 15.4402 15.5774 15.5774 15.7161 15.7164 15.7680 15.7681 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 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 0.1379 ( 5274 PWs) bands (ev): -35.7618 -35.7618 -35.7545 -35.7545 -35.7505 -35.7505 -35.7483 -35.7483 -15.0810 -15.0810 -15.0697 -15.0697 -15.0605 -15.0605 -15.0331 -15.0331 -13.4202 -13.4202 -13.3973 -13.3973 -13.3642 -13.3642 -13.3423 -13.3423 -13.2771 -13.2771 -13.2561 -13.2561 -13.2443 -13.2443 -13.2151 -13.2151 2.8082 2.8082 3.1823 3.1823 4.0132 4.0132 4.1384 4.1384 8.8398 8.8398 9.0634 9.0634 9.5255 9.5255 9.6113 9.6113 9.7934 9.7934 10.2903 10.2903 10.3823 10.3823 10.6620 10.6620 11.3368 11.3368 11.6686 11.6686 11.7861 11.7861 11.8324 11.8324 15.1029 15.1029 15.3166 15.3166 15.4909 15.4909 15.7331 15.7331 15.7985 15.7985 15.8601 15.8601 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 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 = 0.4286-0.0000-0.2758 ( 5276 PWs) bands (ev): -35.7583 -35.7583 -35.7583 -35.7583 -35.7493 -35.7493 -35.7493 -35.7493 -15.0775 -15.0775 -15.0718 -15.0718 -15.0494 -15.0494 -15.0453 -15.0453 -13.4061 -13.4061 -13.3880 -13.3880 -13.3789 -13.3789 -13.3591 -13.3591 -13.2610 -13.2610 -13.2608 -13.2608 -13.2444 -13.2444 -13.2187 -13.2187 2.9894 2.9894 2.9907 2.9907 4.0761 4.0761 4.0806 4.0806 8.9684 8.9684 8.9788 8.9788 9.6232 9.6232 9.6500 9.6500 9.9670 9.9670 9.9674 9.9674 10.4602 10.4602 10.4644 10.4644 11.4932 11.4932 11.5036 11.5036 11.7301 11.7301 11.7534 11.7534 15.3243 15.3243 15.3597 15.3597 15.6880 15.6880 15.7055 15.7055 15.8818 15.8820 15.8890 15.8890 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 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 0.1445-0.0000 ( 5298 PWs) bands (ev): -35.7622 -35.7622 -35.7526 -35.7526 -35.7522 -35.7522 -35.7484 -35.7484 -15.0817 -15.0817 -15.0748 -15.0748 -15.0618 -15.0618 -15.0335 -15.0335 -13.4528 -13.4528 -13.4020 -13.4020 -13.3521 -13.3521 -13.3284 -13.3284 -13.2915 -13.2915 -13.2836 -13.2836 -13.2168 -13.2168 -13.1828 -13.1828 2.8310 2.8310 3.2712 3.2712 4.0637 4.0637 4.2140 4.2140 8.3903 8.3903 8.6627 8.6627 9.3444 9.3444 9.6423 9.6423 10.0239 10.0239 10.2967 10.2967 10.4505 10.4505 10.8007 10.8007 11.6866 11.6866 11.8210 11.8210 11.9847 11.9847 12.2392 12.2392 14.1106 14.1106 14.5887 14.5887 15.1858 15.1858 15.3316 15.3316 15.3518 15.3518 15.7889 15.7892 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 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 0.1445 0.1379 ( 5297 PWs) bands (ev): -35.7609 -35.7609 -35.7542 -35.7542 -35.7515 -35.7515 -35.7487 -35.7487 -15.0803 -15.0803 -15.0715 -15.0715 -15.0612 -15.0612 -15.0385 -15.0385 -13.4456 -13.4456 -13.4044 -13.4044 -13.3539 -13.3539 -13.3426 -13.3426 -13.2875 -13.2875 -13.2681 -13.2681 -13.2197 -13.2197 -13.1886 -13.1886 2.8948 2.8948 3.2073 3.2073 4.0804 4.0804 4.1892 4.1892 8.4421 8.4421 8.7964 8.7964 9.2189 9.2189 9.6287 9.6287 10.0504 10.0504 10.3595 10.3595 10.4416 10.4416 10.7247 10.7247 11.5959 11.5959 11.7347 11.7347 11.8502 11.8502 12.0373 12.0373 14.3943 14.3943 14.9740 14.9740 15.2129 15.2129 15.3860 15.3860 15.5661 15.5661 15.6542 15.6543 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 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 0.1445-0.2758 ( 5288 PWs) bands (ev): -35.7577 -35.7577 -35.7577 -35.7577 -35.7499 -35.7499 -35.7499 -35.7499 -15.0770 -15.0770 -15.0728 -15.0728 -15.0526 -15.0526 -15.0490 -15.0490 -13.4362 -13.4362 -13.4074 -13.4074 -13.3650 -13.3650 -13.3450 -13.3450 -13.2833 -13.2833 -13.2554 -13.2554 -13.2226 -13.2226 -13.1959 -13.1959 3.0501 3.0501 3.0513 3.0513 4.1291 4.1291 4.1330 4.1330 8.6567 8.6567 8.6626 8.6626 9.3880 9.3880 9.4096 9.4096 10.2212 10.2212 10.2222 10.2222 10.5852 10.5852 10.5909 10.5909 11.5878 11.5878 11.5951 11.5951 11.7527 11.7527 11.7662 11.7662 14.9902 14.9902 15.0068 15.0068 15.5070 15.5070 15.5079 15.5079 15.7238 15.7238 15.7304 15.7305 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 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 0.2890-0.0000 ( 5301 PWs) bands (ev): -35.7595 -35.7595 -35.7558 -35.7558 -35.7507 -35.7507 -35.7492 -35.7492 -15.0807 -15.0807 -15.0769 -15.0769 -15.0589 -15.0589 -15.0469 -15.0469 -13.4602 -13.4602 -13.4387 -13.4387 -13.3487 -13.3487 -13.3267 -13.3267 -13.3007 -13.3007 -13.2823 -13.2823 -13.1788 -13.1788 -13.1636 -13.1636 3.0505 3.0505 3.2272 3.2272 4.2135 4.2135 4.2773 4.2773 8.0600 8.0600 8.2189 8.2189 9.0602 9.0602 9.3230 9.3230 10.3153 10.3153 10.3742 10.3742 10.6093 10.6093 10.7911 10.7911 12.0142 12.0142 12.3120 12.3120 12.5350 12.5350 12.9128 12.9128 13.0537 13.0537 13.5423 13.5423 14.1477 14.1477 14.5123 14.5123 15.3337 15.3338 15.5196 15.5197 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2890 0.1379 ( 5309 PWs) bands (ev): -35.7584 -35.7584 -35.7554 -35.7554 -35.7516 -35.7516 -35.7500 -35.7500 -15.0788 -15.0788 -15.0747 -15.0747 -15.0598 -15.0598 -15.0501 -15.0501 -13.4560 -13.4560 -13.4381 -13.4381 -13.3581 -13.3581 -13.3420 -13.3420 -13.2834 -13.2834 -13.2663 -13.2663 -13.1852 -13.1852 -13.1711 -13.1711 3.0837 3.0837 3.2103 3.2103 4.2083 4.2083 4.2554 4.2554 8.1299 8.1299 8.3066 8.3066 9.0243 9.0243 9.2691 9.2691 10.3577 10.3577 10.4401 10.4401 10.6304 10.6304 10.7509 10.7509 11.8018 11.8018 11.9630 11.9630 12.1195 12.1195 12.3501 12.3501 13.6930 13.6930 14.1683 14.1683 14.7201 14.7201 14.9590 14.9590 15.3840 15.3841 15.4577 15.4579 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 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 0.2890-0.2758 ( 5306 PWs) bands (ev): -35.7561 -35.7561 -35.7561 -35.7561 -35.7516 -35.7516 -35.7516 -35.7516 -15.0752 -15.0752 -15.0739 -15.0739 -15.0579 -15.0579 -15.0562 -15.0562 -13.4510 -13.4510 -13.4377 -13.4377 -13.3672 -13.3672 -13.3507 -13.3507 -13.2695 -13.2695 -13.2510 -13.2510 -13.1926 -13.1926 -13.1809 -13.1809 3.1550 3.1550 3.1557 3.1557 4.2172 4.2172 4.2189 4.2189 8.2969 8.2969 8.2981 8.2981 9.0895 9.0895 9.0983 9.0983 10.4668 10.4668 10.4696 10.4696 10.7271 10.7271 10.7301 10.7301 11.6321 11.6321 11.6355 11.6355 11.8875 11.8875 11.8881 11.8881 14.6854 14.6854 14.6899 14.6899 15.0400 15.0400 15.0414 15.0414 15.5164 15.5190 15.5229 15.5230 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 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 13.1863 ev ! total energy = -445.24977737 Ry Harris-Foulkes estimate = -445.24977737 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.28679535 Ry hartree contribution = 64.33667035 Ry xc contribution = -99.20997546 Ry ewald contribution = -337.08951894 Ry smearing contrib. (-TS) = -0.00015797 Ry convergence has been achieved in 10 iterations Writing output data file ZrGe.save init_run : 11.97s CPU 23.40s WALL ( 1 calls) electrons : 215.34s CPU 220.27s WALL ( 1 calls) Called by init_run: wfcinit : 7.98s CPU 9.04s WALL ( 1 calls) potinit : 0.29s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 191.13s CPU 193.69s WALL ( 11 calls) sum_band : 21.03s CPU 21.54s WALL ( 11 calls) v_of_rho : 0.15s CPU 1.12s WALL ( 11 calls) v_h : 0.03s CPU 0.04s WALL ( 11 calls) v_xc : 0.11s CPU 0.72s WALL ( 11 calls) newd : 3.16s CPU 3.38s WALL ( 11 calls) mix_rho : 0.19s CPU 1.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.39s WALL ( 828 calls) cegterg : 185.17s CPU 187.53s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.68s CPU 2.80s WALL ( 396 calls) addusdens : 0.93s CPU 0.94s WALL ( 11 calls) Called by *egterg: h_psi : 86.71s CPU 88.63s WALL ( 1755 calls) s_psi : 12.18s CPU 12.30s WALL ( 1755 calls) g_psi : 0.18s CPU 0.19s WALL ( 1323 calls) cdiaghg : 58.70s CPU 58.42s WALL ( 1683 calls) cegterg:over : 15.32s CPU 15.00s WALL ( 1323 calls) cegterg:upda : 3.66s CPU 4.03s WALL ( 1323 calls) cegterg:last : 1.74s CPU 1.86s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 62.73s CPU 63.81s WALL ( 1755 calls) h_psi:vnl : 23.86s CPU 24.60s WALL ( 1755 calls) add_vuspsi : 9.09s CPU 9.65s WALL ( 1755 calls) General routines calbec : 19.78s CPU 19.85s WALL ( 2151 calls) fft : 0.51s CPU 1.62s WALL ( 335 calls) ffts : 0.03s CPU 0.15s WALL ( 88 calls) fftw : 70.76s CPU 71.44s WALL ( 401324 calls) interpolate : 0.14s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 48.33s CPU 48.71s WALL ( 401747 calls) PWSCF : 3m56.99s CPU 4m40.52s WALL This run was terminated on: 18:46: 8 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=