Program PWSCF v.5.1.1 starts on 23Jul2015 at 18:28:26 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 31 8 2804 1465 218 Max 49 32 9 2808 1494 229 Sum 2319 1507 425 134701 70981 10813 bravais-lattice index = 14 lattice parameter (alat) = 8.7060 a.u. unit-cell volume = 1740.4535 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.705968 celldm(2)= 1.392880 celldm(3)= 1.893640 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 1.392880 0.000000 ) a(3) = ( 0.000000 0.000000 1.893640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.717937 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528083 ) PseudoPot. # 1 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.6964402 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9468201 ) 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 ) ( 0.6964402 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9468201 ) 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 ) ( 0.6964402 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9468201 ) 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 ) ( 0.6964402 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9468201 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1760278), wk = 0.0277778 k( 3) = ( 0.0000000 0.1794842 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1794842 0.1760278), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3589684 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3589684 0.1760278), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1760278), wk = 0.0555556 k( 9) = ( 0.1666667 0.1794842 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1794842 0.1760278), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3589684 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3589684 0.1760278), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1760278), wk = 0.0555556 k( 15) = ( 0.3333333 0.1794842 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1794842 0.1760278), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3589684 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3589684 0.1760278), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1760278), wk = 0.0277778 k( 21) = ( -0.5000000 0.1794842 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1794842 0.1760278), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3589684 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3589684 0.1760278), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 134701 G-vectors FFT dimensions: ( 48, 72, 90) Smooth grid: 70981 G-vectors FFT dimensions: ( 40, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 398, 106) NL pseudopotentials 0.83 Mb ( 199, 272) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2808) G-vector shells 0.01 Mb ( 1392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 398, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 87.95593, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 45.6 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 6.8 total cpu time spent up to now is 124.1 secs total energy = -874.20208347 Ry Harris-Foulkes estimate = -874.26884894 Ry estimated scf accuracy < 0.17070147 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.7 total cpu time spent up to now is 153.2 secs total energy = -874.23267217 Ry Harris-Foulkes estimate = -874.23329869 Ry estimated scf accuracy < 0.00909542 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 9.1 total cpu time spent up to now is 206.7 secs total energy = -874.23461199 Ry Harris-Foulkes estimate = -874.23390202 Ry estimated scf accuracy < 0.00269970 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 2.3 total cpu time spent up to now is 228.9 secs total energy = -874.23512755 Ry Harris-Foulkes estimate = -874.23476118 Ry estimated scf accuracy < 0.00054892 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 3.4 total cpu time spent up to now is 253.9 secs total energy = -874.23518697 Ry Harris-Foulkes estimate = -874.23517611 Ry estimated scf accuracy < 0.00004847 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 278.3 secs total energy = -874.23519573 Ry Harris-Foulkes estimate = -874.23519726 Ry estimated scf accuracy < 0.00000576 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 3.3 total cpu time spent up to now is 307.5 secs total energy = -874.23519700 Ry Harris-Foulkes estimate = -874.23519696 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 3.1 total cpu time spent up to now is 335.2 secs total energy = -874.23519712 Ry Harris-Foulkes estimate = -874.23519709 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 3.1 total cpu time spent up to now is 362.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -29.1796 -29.1796 -29.1712 -29.1712 -29.1636 -29.1636 -29.1580 -29.1580 -12.0117 -12.0117 -11.9898 -11.9898 -11.9577 -11.9577 -11.9086 -11.9086 -10.9075 -10.9075 -10.8864 -10.8864 -10.8599 -10.8599 -10.8356 -10.8356 -10.8080 -10.8080 -10.7581 -10.7581 -10.7576 -10.7576 -10.7472 -10.7472 -0.4872 -0.4872 -0.4760 -0.4760 -0.4241 -0.4241 -0.4155 -0.4155 -0.4084 -0.4084 -0.4066 -0.4066 -0.3993 -0.3993 -0.3908 -0.3908 -0.1177 -0.1177 -0.1102 -0.1102 -0.0956 -0.0956 -0.0934 -0.0934 0.0418 0.0418 0.0507 0.0507 0.0534 0.0534 0.0600 0.0600 0.0960 0.0960 0.1114 0.1114 0.1132 0.1132 0.1222 0.1222 0.6443 0.6443 1.6190 1.6190 4.2271 4.2271 4.4382 4.4382 5.3773 5.3773 6.0641 6.0641 6.1755 6.1755 7.0447 7.0447 7.1168 7.1168 7.3455 7.3455 7.4856 7.4856 7.7675 7.7675 8.8266 8.8266 9.0011 9.0011 9.0463 9.0464 9.3467 9.3467 9.5365 9.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1760 ( 8855 PWs) bands (ev): -29.1780 -29.1780 -29.1741 -29.1741 -29.1615 -29.1615 -29.1589 -29.1589 -12.0087 -12.0087 -11.9993 -11.9993 -11.9414 -11.9414 -11.9184 -11.9184 -10.9060 -10.9060 -10.8974 -10.8974 -10.8458 -10.8458 -10.8368 -10.8368 -10.7964 -10.7964 -10.7712 -10.7712 -10.7564 -10.7564 -10.7507 -10.7507 -0.4838 -0.4838 -0.4783 -0.4783 -0.4199 -0.4199 -0.4140 -0.4140 -0.4115 -0.4115 -0.4092 -0.4092 -0.3975 -0.3975 -0.3931 -0.3931 -0.1103 -0.1103 -0.1065 -0.1065 -0.0991 -0.0991 -0.0984 -0.0984 0.0459 0.0459 0.0510 0.0510 0.0533 0.0533 0.0562 0.0562 0.1010 0.1010 0.1081 0.1081 0.1157 0.1157 0.1201 0.1201 0.8365 0.8365 1.3096 1.3096 4.4031 4.4031 4.4495 4.4495 5.3337 5.3337 5.7801 5.7801 6.5764 6.5764 7.1958 7.1958 7.2369 7.2369 7.3568 7.3568 7.5292 7.5292 7.5463 7.5463 8.6662 8.6662 8.7431 8.7431 8.9464 8.9464 9.0160 9.0160 9.4578 9.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1795-0.0000 ( 8876 PWs) bands (ev): -29.1773 -29.1773 -29.1693 -29.1693 -29.1660 -29.1660 -29.1599 -29.1599 -12.0039 -12.0039 -11.9786 -11.9786 -11.9655 -11.9655 -11.9208 -11.9208 -10.8971 -10.8971 -10.8728 -10.8728 -10.8665 -10.8665 -10.8269 -10.8269 -10.8023 -10.8023 -10.7738 -10.7738 -10.7674 -10.7674 -10.7571 -10.7571 -0.4843 -0.4843 -0.4770 -0.4770 -0.4214 -0.4214 -0.4152 -0.4152 -0.4101 -0.4101 -0.4078 -0.4078 -0.3984 -0.3984 -0.3912 -0.3912 -0.1139 -0.1139 -0.1094 -0.1094 -0.0981 -0.0981 -0.0959 -0.0959 0.0436 0.0436 0.0486 0.0486 0.0513 0.0513 0.0577 0.0577 0.0985 0.0985 0.1090 0.1090 0.1145 0.1145 0.1209 0.1209 0.8348 0.8348 1.5628 1.5628 4.1795 4.1795 4.4869 4.4869 4.6460 4.6460 5.9495 5.9495 7.0392 7.0392 7.1415 7.1415 7.2290 7.2290 7.5273 7.5273 7.5412 7.5412 7.6594 7.6594 8.5122 8.5122 9.1318 9.1318 9.1988 9.1988 9.3024 9.3024 9.4233 9.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1795 0.1760 ( 8881 PWs) bands (ev): -29.1759 -29.1759 -29.1724 -29.1724 -29.1633 -29.1633 -29.1608 -29.1608 -12.0004 -12.0004 -11.9902 -11.9902 -11.9490 -11.9490 -11.9291 -11.9291 -10.8945 -10.8945 -10.8845 -10.8845 -10.8488 -10.8488 -10.8320 -10.8320 -10.7980 -10.7980 -10.7840 -10.7840 -10.7655 -10.7655 -10.7569 -10.7569 -0.4820 -0.4820 -0.4784 -0.4784 -0.4185 -0.4185 -0.4143 -0.4143 -0.4121 -0.4121 -0.4102 -0.4102 -0.3967 -0.3967 -0.3930 -0.3930 -0.1096 -0.1096 -0.1069 -0.1069 -0.1010 -0.1010 -0.0997 -0.0997 0.0468 0.0468 0.0493 0.0493 0.0514 0.0514 0.0548 0.0548 0.1016 0.1016 0.1067 0.1067 0.1163 0.1163 0.1194 0.1194 1.0011 1.0011 1.3674 1.3674 3.9353 3.9353 4.1858 4.1858 5.3671 5.3671 6.3512 6.3512 6.6924 6.6924 7.1597 7.1597 7.3070 7.3070 7.3991 7.3991 7.4224 7.4224 7.6079 7.6079 8.5800 8.5800 8.7959 8.7959 9.1098 9.1098 9.2842 9.2842 9.4154 9.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3590 0.0000 ( 8878 PWs) bands (ev): -29.1717 -29.1717 -29.1717 -29.1717 -29.1646 -29.1646 -29.1646 -29.1646 -11.9851 -11.9851 -11.9851 -11.9851 -11.9498 -11.9498 -11.9498 -11.9498 -10.8810 -10.8810 -10.8810 -10.8810 -10.8324 -10.8324 -10.8324 -10.8324 -10.7979 -10.7979 -10.7979 -10.7979 -10.7724 -10.7724 -10.7724 -10.7724 -0.4799 -0.4799 -0.4799 -0.4799 -0.4161 -0.4161 -0.4161 -0.4161 -0.4111 -0.4111 -0.4111 -0.4111 -0.3945 -0.3945 -0.3945 -0.3945 -0.1084 -0.1084 -0.1084 -0.1084 -0.1007 -0.1007 -0.1007 -0.1007 0.0461 0.0461 0.0461 0.0461 0.0522 0.0522 0.0522 0.0522 0.1038 0.1038 0.1038 0.1038 0.1178 0.1178 0.1178 0.1178 1.2676 1.2676 1.2676 1.2676 4.0562 4.0562 4.0562 4.0562 5.2983 5.2983 5.2983 5.2983 7.1885 7.1885 7.1885 7.1885 7.5638 7.5638 7.5638 7.5638 7.8443 7.8443 7.8443 7.8443 8.4557 8.4557 8.4558 8.4558 9.3623 9.3623 9.4509 9.4519 9.4548 9.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3590 0.1760 ( 8898 PWs) bands (ev): -29.1716 -29.1716 -29.1716 -29.1716 -29.1646 -29.1646 -29.1646 -29.1646 -11.9833 -11.9833 -11.9833 -11.9833 -11.9515 -11.9515 -11.9515 -11.9515 -10.8752 -10.8752 -10.8752 -10.8752 -10.8371 -10.8371 -10.8371 -10.8371 -10.8043 -10.8043 -10.8043 -10.8043 -10.7672 -10.7672 -10.7672 -10.7672 -0.4795 -0.4795 -0.4795 -0.4795 -0.4156 -0.4156 -0.4156 -0.4156 -0.4121 -0.4121 -0.4121 -0.4121 -0.3946 -0.3946 -0.3946 -0.3946 -0.1073 -0.1073 -0.1073 -0.1073 -0.1028 -0.1028 -0.1028 -0.1028 0.0479 0.0479 0.0479 0.0479 0.0511 0.0511 0.0511 0.0511 0.1039 0.1039 0.1039 0.1039 0.1178 0.1178 0.1178 0.1178 1.3100 1.3100 1.3100 1.3100 3.7139 3.7139 3.7139 3.7139 6.0226 6.0226 6.0226 6.0226 7.1723 7.1723 7.1723 7.1723 7.2143 7.2143 7.2143 7.2143 7.6645 7.6645 7.6645 7.6645 8.3605 8.3605 8.3605 8.3605 9.2219 9.2219 9.2219 9.2219 9.3812 9.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8861 PWs) bands (ev): -29.1778 -29.1778 -29.1703 -29.1703 -29.1637 -29.1637 -29.1590 -29.1590 -12.0079 -12.0079 -11.9902 -11.9902 -11.9624 -11.9624 -11.9187 -11.9187 -10.9029 -10.9029 -10.8871 -10.8871 -10.8576 -10.8576 -10.8313 -10.8313 -10.8192 -10.8192 -10.7697 -10.7697 -10.7637 -10.7637 -10.7606 -10.7606 -0.4852 -0.4852 -0.4834 -0.4834 -0.4550 -0.4550 -0.4528 -0.4528 -0.4097 -0.4097 -0.4059 -0.4059 -0.3701 -0.3701 -0.3658 -0.3658 -0.1035 -0.1035 -0.0962 -0.0962 -0.0898 -0.0898 -0.0866 -0.0866 0.0130 0.0130 0.0179 0.0179 0.0602 0.0602 0.0719 0.0719 0.0853 0.0853 0.0937 0.0937 0.1720 0.1720 0.1745 0.1745 0.8319 0.8319 1.7558 1.7558 4.3355 4.3355 4.4207 4.4207 5.2277 5.2277 6.2638 6.2638 6.2882 6.2882 6.3692 6.3692 6.6537 6.6537 7.0993 7.0993 7.3469 7.3469 8.2124 8.2124 8.3646 8.3646 8.5706 8.5707 8.6644 8.6644 8.7326 8.7326 9.5908 9.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1760 ( 8866 PWs) bands (ev): -29.1763 -29.1763 -29.1728 -29.1728 -29.1619 -29.1619 -29.1598 -29.1598 -12.0056 -12.0056 -11.9981 -11.9981 -11.9480 -11.9480 -11.9275 -11.9275 -10.9063 -10.9063 -10.8894 -10.8894 -10.8495 -10.8495 -10.8307 -10.8307 -10.8087 -10.8087 -10.7845 -10.7845 -10.7640 -10.7640 -10.7594 -10.7594 -0.4851 -0.4851 -0.4834 -0.4834 -0.4549 -0.4549 -0.4531 -0.4531 -0.4099 -0.4099 -0.4054 -0.4054 -0.3708 -0.3708 -0.3652 -0.3652 -0.1023 -0.1023 -0.0960 -0.0960 -0.0895 -0.0895 -0.0877 -0.0877 0.0143 0.0143 0.0167 0.0167 0.0624 0.0624 0.0695 0.0695 0.0869 0.0869 0.0916 0.0916 0.1726 0.1726 0.1739 0.1739 1.0212 1.0212 1.4708 1.4708 4.4440 4.4440 4.4512 4.4512 5.3461 5.3461 5.8087 5.8087 6.3668 6.3668 6.4555 6.4555 6.8512 6.8512 7.2726 7.2726 7.5355 7.5355 7.6893 7.6893 8.4171 8.4171 8.5144 8.5144 8.5962 8.5962 8.7724 8.7724 9.6318 9.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1795-0.0000 ( 8877 PWs) bands (ev): -29.1757 -29.1757 -29.1686 -29.1686 -29.1658 -29.1658 -29.1606 -29.1606 -12.0017 -12.0017 -11.9804 -11.9804 -11.9693 -11.9693 -11.9298 -11.9298 -10.8989 -10.8989 -10.8781 -10.8781 -10.8605 -10.8605 -10.8274 -10.8274 -10.8096 -10.8096 -10.7920 -10.7920 -10.7703 -10.7703 -10.7568 -10.7568 -0.4847 -0.4847 -0.4829 -0.4829 -0.4548 -0.4548 -0.4511 -0.4511 -0.4105 -0.4105 -0.4068 -0.4068 -0.3721 -0.3721 -0.3653 -0.3653 -0.1029 -0.1029 -0.0964 -0.0964 -0.0906 -0.0906 -0.0874 -0.0874 0.0107 0.0107 0.0173 0.0173 0.0619 0.0619 0.0705 0.0705 0.0860 0.0860 0.0926 0.0926 0.1716 0.1716 0.1740 0.1740 1.0188 1.0188 1.7086 1.7086 4.2487 4.2487 4.4679 4.4679 4.8804 4.8804 5.8576 5.8576 6.2185 6.2185 6.3873 6.3873 7.3029 7.3029 7.4356 7.4356 7.5524 7.5524 7.8876 7.8876 8.0669 8.0669 8.5671 8.5671 8.9372 8.9372 9.3148 9.3148 9.5923 9.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1795 0.1760 ( 8878 PWs) bands (ev): -29.1745 -29.1745 -29.1714 -29.1714 -29.1635 -29.1635 -29.1614 -29.1614 -11.9988 -11.9988 -11.9904 -11.9904 -11.9548 -11.9548 -11.9372 -11.9372 -10.8987 -10.8987 -10.8821 -10.8821 -10.8505 -10.8505 -10.8289 -10.8289 -10.8080 -10.8080 -10.7985 -10.7985 -10.7676 -10.7676 -10.7597 -10.7597 -0.4844 -0.4844 -0.4830 -0.4830 -0.4542 -0.4542 -0.4520 -0.4520 -0.4105 -0.4105 -0.4071 -0.4071 -0.3712 -0.3712 -0.3661 -0.3661 -0.1020 -0.1020 -0.0970 -0.0970 -0.0902 -0.0902 -0.0883 -0.0883 0.0123 0.0123 0.0157 0.0157 0.0634 0.0634 0.0686 0.0686 0.0876 0.0876 0.0912 0.0912 0.1721 0.1721 0.1733 0.1733 1.1790 1.1790 1.5251 1.5251 4.0943 4.0943 4.2819 4.2819 5.3190 5.3190 5.7950 5.7950 6.2749 6.2749 6.8641 6.8641 7.0158 7.0158 7.3639 7.3639 7.4792 7.4792 7.6649 7.6649 8.2112 8.2112 8.6765 8.6765 8.8564 8.8564 8.9740 8.9740 9.6389 9.6390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3590 0.0000 ( 8898 PWs) bands (ev): -29.1708 -29.1708 -29.1708 -29.1708 -29.1646 -29.1646 -29.1646 -29.1646 -11.9864 -11.9864 -11.9857 -11.9857 -11.9556 -11.9556 -11.9554 -11.9554 -10.8966 -10.8966 -10.8668 -10.8668 -10.8534 -10.8534 -10.8302 -10.8302 -10.8134 -10.8134 -10.7974 -10.7974 -10.7735 -10.7735 -10.7638 -10.7638 -0.4843 -0.4843 -0.4823 -0.4823 -0.4542 -0.4542 -0.4499 -0.4499 -0.4112 -0.4112 -0.4078 -0.4078 -0.3734 -0.3734 -0.3655 -0.3655 -0.1008 -0.1008 -0.0992 -0.0992 -0.0897 -0.0897 -0.0888 -0.0888 0.0085 0.0085 0.0166 0.0166 0.0653 0.0653 0.0675 0.0675 0.0869 0.0869 0.0914 0.0914 0.1711 0.1711 0.1734 0.1734 1.4346 1.4346 1.4357 1.4357 4.1494 4.1494 4.1507 4.1507 5.4759 5.4759 5.4829 5.4829 6.0832 6.0832 6.0869 6.0869 7.5340 7.5340 7.5362 7.5362 7.9434 7.9434 7.9448 7.9448 8.1278 8.1278 8.1387 8.1387 9.3901 9.3904 9.4071 9.4073 9.6149 9.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3590 0.1760 ( 8894 PWs) bands (ev): -29.1707 -29.1707 -29.1707 -29.1707 -29.1647 -29.1647 -29.1647 -29.1647 -11.9847 -11.9847 -11.9844 -11.9844 -11.9571 -11.9571 -11.9570 -11.9570 -10.8890 -10.8890 -10.8738 -10.8738 -10.8478 -10.8478 -10.8357 -10.8357 -10.8113 -10.8113 -10.8041 -10.8041 -10.7690 -10.7690 -10.7647 -10.7647 -0.4837 -0.4837 -0.4827 -0.4827 -0.4533 -0.4533 -0.4511 -0.4511 -0.4106 -0.4106 -0.4090 -0.4090 -0.3714 -0.3714 -0.3675 -0.3675 -0.1004 -0.1004 -0.0995 -0.0995 -0.0899 -0.0899 -0.0894 -0.0894 0.0105 0.0105 0.0146 0.0146 0.0654 0.0654 0.0666 0.0666 0.0884 0.0884 0.0907 0.0907 0.1716 0.1716 0.1728 0.1728 1.4714 1.4714 1.4720 1.4720 3.8896 3.8896 3.8905 3.8905 5.7137 5.7137 5.7156 5.7156 6.4763 6.4763 6.4790 6.4790 7.3030 7.3030 7.3118 7.3118 7.5016 7.5016 7.5053 7.5053 8.4775 8.4775 8.4789 8.4789 9.0779 9.0779 9.0804 9.0804 9.8394 9.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8834 PWs) bands (ev): -29.1729 -29.1729 -29.1681 -29.1681 -29.1643 -29.1643 -29.1621 -29.1621 -11.9954 -11.9954 -11.9897 -11.9897 -11.9736 -11.9736 -11.9442 -11.9442 -10.8954 -10.8954 -10.8801 -10.8801 -10.8562 -10.8562 -10.8351 -10.8351 -10.8194 -10.8194 -10.8064 -10.8064 -10.7844 -10.7844 -10.7771 -10.7771 -0.5017 -0.5017 -0.4980 -0.4980 -0.4715 -0.4715 -0.4684 -0.4684 -0.4069 -0.4069 -0.3972 -0.3972 -0.3709 -0.3709 -0.3681 -0.3681 -0.0991 -0.0991 -0.0929 -0.0929 -0.0776 -0.0776 -0.0725 -0.0725 0.0102 0.0102 0.0166 0.0166 0.0702 0.0702 0.0774 0.0774 0.1016 0.1016 0.1165 0.1165 0.1990 0.1990 0.2017 0.2017 1.4425 1.4425 2.1901 2.1901 3.6805 3.6805 3.8600 3.8600 5.4426 5.4426 5.9348 5.9348 6.6483 6.6483 6.7973 6.7973 6.8784 6.8784 6.9033 6.9033 7.1455 7.1455 7.4585 7.4585 7.9781 7.9781 7.9913 7.9913 8.0243 8.0243 8.0840 8.0840 10.1433 10.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9023 0.9023 0.5973 0.5973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1760 ( 8863 PWs) bands (ev): -29.1720 -29.1720 -29.1697 -29.1697 -29.1634 -29.1634 -29.1624 -29.1624 -11.9952 -11.9952 -11.9930 -11.9930 -11.9642 -11.9642 -11.9503 -11.9503 -10.8989 -10.8989 -10.8766 -10.8766 -10.8479 -10.8479 -10.8384 -10.8384 -10.8202 -10.8202 -10.8114 -10.8114 -10.7849 -10.7849 -10.7758 -10.7758 -0.5011 -0.5011 -0.4991 -0.4991 -0.4708 -0.4708 -0.4692 -0.4692 -0.4050 -0.4050 -0.3982 -0.3982 -0.3713 -0.3713 -0.3687 -0.3687 -0.0996 -0.0996 -0.0932 -0.0932 -0.0767 -0.0767 -0.0736 -0.0736 0.0112 0.0112 0.0153 0.0153 0.0716 0.0716 0.0756 0.0756 0.1048 0.1048 0.1134 0.1134 0.1988 0.1988 0.2020 0.2020 1.6023 1.6023 1.9691 1.9691 3.7339 3.7339 3.8300 3.8300 5.6285 5.6285 5.8927 5.8927 6.4582 6.4582 6.5280 6.5280 7.0634 7.0634 7.1368 7.1368 7.3119 7.3119 7.5264 7.5264 7.6445 7.6445 7.8707 7.8707 7.9874 7.9874 8.1602 8.1602 10.3470 10.3471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1795-0.0000 ( 8876 PWs) bands (ev): -29.1717 -29.1717 -29.1671 -29.1671 -29.1656 -29.1656 -29.1629 -29.1629 -11.9936 -11.9936 -11.9836 -11.9836 -11.9778 -11.9778 -11.9518 -11.9518 -10.9025 -10.9025 -10.8832 -10.8832 -10.8488 -10.8488 -10.8352 -10.8352 -10.8284 -10.8284 -10.8149 -10.8149 -10.7759 -10.7759 -10.7627 -10.7627 -0.5005 -0.5005 -0.4978 -0.4978 -0.4708 -0.4708 -0.4684 -0.4684 -0.4078 -0.4078 -0.3987 -0.3987 -0.3758 -0.3758 -0.3656 -0.3656 -0.0996 -0.0996 -0.0944 -0.0944 -0.0768 -0.0768 -0.0732 -0.0732 0.0084 0.0084 0.0165 0.0165 0.0710 0.0710 0.0762 0.0762 0.1045 0.1045 0.1152 0.1152 0.1997 0.1997 0.2026 0.2026 1.6054 1.6054 2.1679 2.1679 3.7542 3.7542 3.9099 3.9099 5.3877 5.3877 5.5157 5.5157 5.8309 5.8309 6.7236 6.7236 7.1024 7.1024 7.1159 7.1159 7.2164 7.2164 7.7611 7.7611 7.8427 7.8427 7.9645 7.9645 8.4481 8.4481 8.8145 8.8145 9.7307 9.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1795 0.1760 ( 8869 PWs) bands (ev): -29.1709 -29.1709 -29.1689 -29.1689 -29.1644 -29.1644 -29.1633 -29.1633 -11.9926 -11.9926 -11.9888 -11.9888 -11.9686 -11.9686 -11.9569 -11.9569 -10.9008 -10.9008 -10.8823 -10.8823 -10.8536 -10.8536 -10.8433 -10.8433 -10.8174 -10.8174 -10.8096 -10.8096 -10.7774 -10.7774 -10.7673 -10.7673 -0.5000 -0.5000 -0.4986 -0.4986 -0.4702 -0.4702 -0.4691 -0.4691 -0.4058 -0.4058 -0.4003 -0.4003 -0.3737 -0.3737 -0.3683 -0.3683 -0.0995 -0.0995 -0.0946 -0.0946 -0.0763 -0.0763 -0.0740 -0.0740 0.0101 0.0101 0.0145 0.0145 0.0718 0.0718 0.0747 0.0747 0.1070 0.1070 0.1131 0.1131 0.1999 0.1999 0.2022 0.2022 1.7377 1.7377 2.0189 2.0189 3.7894 3.7894 3.8703 3.8703 5.1614 5.1614 5.4676 5.4676 6.2764 6.2764 6.9191 6.9191 6.9999 6.9999 7.0396 7.0396 7.4117 7.4117 7.5094 7.5094 7.8171 7.8171 8.0163 8.0163 8.2085 8.2085 8.5217 8.5217 10.0264 10.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3169 0.3169 0.0012 0.0012 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 = 0.3333-0.3590 0.0000 ( 8868 PWs) bands (ev): -29.1687 -29.1687 -29.1687 -29.1687 -29.1650 -29.1650 -29.1650 -29.1650 -11.9872 -11.9872 -11.9863 -11.9863 -11.9689 -11.9689 -11.9684 -11.9684 -10.9050 -10.9050 -10.8865 -10.8865 -10.8499 -10.8499 -10.8427 -10.8427 -10.8371 -10.8371 -10.8021 -10.8021 -10.7677 -10.7677 -10.7582 -10.7582 -0.4985 -0.4985 -0.4983 -0.4983 -0.4699 -0.4699 -0.4686 -0.4686 -0.4086 -0.4086 -0.4001 -0.4001 -0.3788 -0.3788 -0.3650 -0.3650 -0.0998 -0.0998 -0.0958 -0.0958 -0.0758 -0.0758 -0.0739 -0.0739 0.0068 0.0068 0.0161 0.0161 0.0726 0.0726 0.0742 0.0742 0.1096 0.1096 0.1118 0.1118 0.2002 0.2002 0.2034 0.2034 1.9582 1.9582 1.9611 1.9611 3.8679 3.8679 3.8778 3.8778 5.2460 5.2460 5.2645 5.2645 6.0236 6.0236 6.0385 6.0385 6.9684 6.9684 6.9821 6.9821 7.5107 7.5107 7.5284 7.5284 8.3556 8.3556 8.3580 8.3580 8.9901 8.9901 8.9986 8.9986 9.5858 9.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3590 0.1760 ( 8860 PWs) bands (ev): -29.1686 -29.1686 -29.1686 -29.1686 -29.1651 -29.1651 -29.1651 -29.1651 -11.9859 -11.9859 -11.9855 -11.9855 -11.9698 -11.9698 -11.9696 -11.9696 -10.8985 -10.8985 -10.8875 -10.8875 -10.8608 -10.8608 -10.8574 -10.8574 -10.8117 -10.8117 -10.7967 -10.7967 -10.7720 -10.7720 -10.7646 -10.7646 -0.4985 -0.4985 -0.4984 -0.4984 -0.4696 -0.4696 -0.4689 -0.4689 -0.4065 -0.4065 -0.4022 -0.4022 -0.3756 -0.3756 -0.3687 -0.3687 -0.0986 -0.0986 -0.0966 -0.0966 -0.0756 -0.0756 -0.0747 -0.0747 0.0090 0.0090 0.0137 0.0137 0.0725 0.0725 0.0733 0.0733 0.1105 0.1105 0.1116 0.1116 0.2008 0.2008 0.2024 0.2024 1.9814 1.9814 1.9829 1.9829 3.8463 3.8463 3.8516 3.8516 5.0151 5.0151 5.0214 5.0214 6.5496 6.5496 6.5569 6.5569 6.8750 6.8750 6.8761 6.8761 7.6332 7.6332 7.6374 7.6374 7.9410 7.9410 7.9448 7.9448 8.6932 8.6932 8.6963 8.6963 9.9676 9.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8886 PWs) bands (ev): -29.1671 -29.1671 -29.1671 -29.1671 -29.1658 -29.1658 -29.1658 -29.1658 -11.9844 -11.9844 -11.9844 -11.9844 -11.9731 -11.9731 -11.9731 -11.9731 -10.8827 -10.8827 -10.8827 -10.8827 -10.8500 -10.8500 -10.8500 -10.8500 -10.8142 -10.8142 -10.8142 -10.8142 -10.7953 -10.7953 -10.7953 -10.7953 -0.4922 -0.4922 -0.4922 -0.4922 -0.4914 -0.4914 -0.4914 -0.4914 -0.3927 -0.3927 -0.3927 -0.3927 -0.3810 -0.3810 -0.3810 -0.3810 -0.0907 -0.0907 -0.0907 -0.0907 -0.0846 -0.0846 -0.0846 -0.0846 0.0437 0.0437 0.0437 0.0437 0.0507 0.0507 0.0507 0.0507 0.1642 0.1642 0.1642 0.1642 0.1730 0.1730 0.1730 0.1730 2.4485 2.4485 2.4485 2.4485 2.9298 2.9298 2.9298 2.9298 6.1929 6.1929 6.1929 6.1929 6.5685 6.5685 6.5685 6.5685 7.0270 7.0270 7.0270 7.0270 7.4150 7.4150 7.4150 7.4150 7.5688 7.5688 7.5688 7.5688 7.6241 7.6241 7.6241 7.6241 10.5754 10.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1760 ( 8858 PWs) bands (ev): -29.1668 -29.1668 -29.1668 -29.1668 -29.1661 -29.1661 -29.1661 -29.1661 -11.9816 -11.9816 -11.9816 -11.9816 -11.9759 -11.9759 -11.9759 -11.9759 -10.8789 -10.8789 -10.8789 -10.8789 -10.8552 -10.8552 -10.8552 -10.8552 -10.8136 -10.8136 -10.8136 -10.8136 -10.7944 -10.7944 -10.7944 -10.7944 -0.4926 -0.4926 -0.4926 -0.4926 -0.4908 -0.4908 -0.4908 -0.4908 -0.3901 -0.3901 -0.3901 -0.3901 -0.3839 -0.3839 -0.3839 -0.3839 -0.0896 -0.0896 -0.0896 -0.0896 -0.0862 -0.0862 -0.0862 -0.0862 0.0451 0.0451 0.0451 0.0451 0.0494 0.0494 0.0494 0.0494 0.1658 0.1658 0.1658 0.1658 0.1718 0.1718 0.1718 0.1718 2.5566 2.5566 2.5566 2.5566 2.7954 2.7954 2.7954 2.7954 6.3833 6.3833 6.3833 6.3833 6.6178 6.6178 6.6178 6.6178 6.9968 6.9968 6.9968 6.9968 7.0417 7.0417 7.0417 7.0417 7.5968 7.5968 7.5968 7.5968 7.6925 7.6925 7.6925 7.6925 10.7843 10.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0015 0.0015 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1795 0.0000 ( 8866 PWs) bands (ev): -29.1671 -29.1671 -29.1671 -29.1671 -29.1657 -29.1657 -29.1657 -29.1657 -11.9853 -11.9853 -11.9839 -11.9839 -11.9755 -11.9755 -11.9754 -11.9754 -10.9051 -10.9051 -10.8769 -10.8769 -10.8560 -10.8560 -10.8471 -10.8471 -10.8338 -10.8338 -10.8133 -10.8133 -10.7816 -10.7816 -10.7660 -10.7660 -0.4929 -0.4929 -0.4929 -0.4929 -0.4899 -0.4899 -0.4892 -0.4892 -0.3960 -0.3960 -0.3953 -0.3953 -0.3828 -0.3828 -0.3781 -0.3781 -0.0951 -0.0951 -0.0908 -0.0908 -0.0837 -0.0837 -0.0827 -0.0827 0.0416 0.0416 0.0436 0.0436 0.0500 0.0500 0.0514 0.0514 0.1660 0.1660 0.1668 0.1668 0.1734 0.1734 0.1737 0.1737 2.5663 2.5663 2.5693 2.5693 2.9492 2.9492 2.9629 2.9629 5.7374 5.7374 5.7500 5.7500 6.5038 6.5038 6.5193 6.5193 6.6784 6.6784 6.6984 6.6984 7.2914 7.2914 7.3149 7.3149 7.9726 7.9726 7.9734 7.9734 8.3801 8.3801 8.3879 8.3879 10.0384 10.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1795 0.1760 ( 8872 PWs) bands (ev): -29.1668 -29.1668 -29.1668 -29.1668 -29.1661 -29.1661 -29.1661 -29.1661 -11.9828 -11.9828 -11.9818 -11.9818 -11.9778 -11.9778 -11.9776 -11.9776 -10.8990 -10.8990 -10.8739 -10.8739 -10.8690 -10.8690 -10.8610 -10.8610 -10.8142 -10.8142 -10.8010 -10.8010 -10.7904 -10.7904 -10.7714 -10.7714 -0.4924 -0.4924 -0.4920 -0.4920 -0.4903 -0.4903 -0.4899 -0.4899 -0.3929 -0.3929 -0.3914 -0.3914 -0.3863 -0.3863 -0.3822 -0.3822 -0.0931 -0.0931 -0.0891 -0.0891 -0.0863 -0.0863 -0.0848 -0.0848 0.0440 0.0440 0.0449 0.0449 0.0484 0.0484 0.0491 0.0491 0.1676 0.1676 0.1679 0.1679 0.1721 0.1721 0.1725 0.1725 2.6580 2.6580 2.6583 2.6583 2.8474 2.8474 2.8558 2.8558 5.8625 5.8625 5.8715 5.8715 6.2250 6.2250 6.2329 6.2329 6.9423 6.9423 6.9586 6.9586 7.3628 7.3628 7.3665 7.3665 7.8435 7.8435 7.8533 7.8533 8.0937 8.0937 8.1028 8.1028 10.4642 10.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0779 0.0779 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3590 0.0000 ( 8868 PWs) bands (ev): -29.1671 -29.1671 -29.1671 -29.1671 -29.1657 -29.1657 -29.1657 -29.1657 -11.9845 -11.9845 -11.9845 -11.9845 -11.9780 -11.9780 -11.9780 -11.9780 -10.9018 -10.9018 -10.9018 -10.9018 -10.8571 -10.8571 -10.8571 -10.8571 -10.8187 -10.8187 -10.8187 -10.8187 -10.7601 -10.7601 -10.7601 -10.7601 -0.4931 -0.4931 -0.4931 -0.4931 -0.4882 -0.4882 -0.4882 -0.4882 -0.3983 -0.3983 -0.3983 -0.3983 -0.3802 -0.3802 -0.3802 -0.3802 -0.0949 -0.0949 -0.0949 -0.0949 -0.0821 -0.0821 -0.0821 -0.0821 0.0414 0.0414 0.0414 0.0414 0.0507 0.0507 0.0507 0.0507 0.1686 0.1686 0.1686 0.1686 0.1740 0.1740 0.1740 0.1740 2.7560 2.7560 2.7560 2.7560 2.9195 2.9195 2.9195 2.9195 5.4334 5.4334 5.4334 5.4334 6.2591 6.2591 6.2591 6.2591 6.8097 6.8097 6.8097 6.8097 7.0468 7.0468 7.0468 7.0468 8.5466 8.5466 8.5466 8.5466 9.1769 9.1769 9.1769 9.1769 9.4072 9.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3590 0.1760 ( 8840 PWs) bands (ev): -29.1667 -29.1667 -29.1667 -29.1667 -29.1661 -29.1661 -29.1661 -29.1661 -11.9829 -11.9829 -11.9829 -11.9829 -11.9796 -11.9796 -11.9796 -11.9796 -10.8967 -10.8967 -10.8967 -10.8967 -10.8710 -10.8710 -10.8710 -10.8710 -10.8010 -10.8010 -10.8010 -10.8010 -10.7690 -10.7690 -10.7690 -10.7690 -0.4918 -0.4918 -0.4918 -0.4918 -0.4893 -0.4893 -0.4893 -0.4893 -0.3940 -0.3940 -0.3940 -0.3940 -0.3846 -0.3846 -0.3846 -0.3846 -0.0924 -0.0924 -0.0924 -0.0924 -0.0849 -0.0849 -0.0849 -0.0849 0.0437 0.0437 0.0437 0.0437 0.0483 0.0483 0.0483 0.0483 0.1698 0.1698 0.1698 0.1698 0.1726 0.1726 0.1726 0.1726 2.8001 2.8001 2.8001 2.8001 2.8826 2.8826 2.8826 2.8826 5.5341 5.5341 5.5341 5.5341 5.8956 5.8956 5.8956 5.8956 7.1110 7.1110 7.1110 7.1110 7.3892 7.3892 7.3892 7.3892 8.0537 8.0537 8.0537 8.0537 8.3632 8.3632 8.3632 8.3632 10.1070 10.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9086 ev ! total energy = -874.23519716 Ry Harris-Foulkes estimate = -874.23519713 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.07602426 Ry hartree contribution = 301.74829056 Ry xc contribution = -261.70100803 Ry ewald contribution = -445.20610228 Ry smearing contrib. (-TS) = -0.00035316 Ry convergence has been achieved in 9 iterations Writing output data file SrZn.save init_run : 11.40s CPU 23.12s WALL ( 1 calls) electrons : 309.74s CPU 316.62s WALL ( 1 calls) Called by init_run: wfcinit : 8.01s CPU 9.27s WALL ( 1 calls) potinit : 0.42s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 272.81s CPU 277.83s WALL ( 10 calls) sum_band : 29.75s CPU 30.21s WALL ( 10 calls) v_of_rho : 0.34s CPU 1.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.33s CPU 0.74s WALL ( 10 calls) newd : 7.35s CPU 7.53s WALL ( 10 calls) mix_rho : 0.37s CPU 1.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.47s WALL ( 504 calls) cegterg : 263.46s CPU 268.31s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.91s CPU 4.03s WALL ( 240 calls) addusdens : 2.58s CPU 2.58s WALL ( 10 calls) Called by *egterg: h_psi : 107.05s CPU 108.99s WALL ( 1340 calls) s_psi : 18.52s CPU 18.58s WALL ( 1340 calls) g_psi : 0.23s CPU 0.23s WALL ( 1076 calls) cdiaghg : 99.90s CPU 99.89s WALL ( 1292 calls) cegterg:over : 18.47s CPU 18.30s WALL ( 1076 calls) cegterg:upda : 7.02s CPU 7.15s WALL ( 1076 calls) cegterg:last : 3.20s CPU 3.23s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 73.20s CPU 74.05s WALL ( 1340 calls) h_psi:vnl : 33.59s CPU 34.62s WALL ( 1340 calls) add_vuspsi : 14.33s CPU 15.05s WALL ( 1340 calls) General routines calbec : 26.32s CPU 26.53s WALL ( 1580 calls) fft : 0.72s CPU 2.06s WALL ( 304 calls) ffts : 0.04s CPU 0.07s WALL ( 80 calls) fftw : 82.66s CPU 83.68s WALL ( 316612 calls) interpolate : 0.17s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 51.91s CPU 52.06s WALL ( 316996 calls) PWSCF : 5m33.59s CPU 6m19.15s WALL This run was terminated on: 18:34:44 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=