Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:26:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 5 1866 976 141 Max 33 21 6 1874 999 154 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.46 Mb ( 284, 106) NL pseudopotentials 0.59 Mb ( 142, 272) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.01 Mb ( 1869) G-vector shells 0.01 Mb ( 951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 284, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) 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 6.5 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.07E-04, avg # of iterations = 6.6 total cpu time spent up to now is 32.7 secs total energy = -874.15119431 Ry Harris-Foulkes estimate = -874.26855172 Ry estimated scf accuracy < 0.16874078 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 5.9 total cpu time spent up to now is 47.7 secs total energy = -874.16748755 Ry Harris-Foulkes estimate = -874.31074065 Ry estimated scf accuracy < 0.31215960 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.5 total cpu time spent up to now is 58.6 secs total energy = -874.23332309 Ry Harris-Foulkes estimate = -874.23578344 Ry estimated scf accuracy < 0.00553890 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 6.0 total cpu time spent up to now is 72.9 secs total energy = -874.23505810 Ry Harris-Foulkes estimate = -874.23511927 Ry estimated scf accuracy < 0.00044258 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 3.6 total cpu time spent up to now is 83.7 secs total energy = -874.23514969 Ry Harris-Foulkes estimate = -874.23514964 Ry estimated scf accuracy < 0.00002774 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.2 total cpu time spent up to now is 94.1 secs total energy = -874.23515596 Ry Harris-Foulkes estimate = -874.23515609 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 3.3 total cpu time spent up to now is 105.9 secs total energy = -874.23515616 Ry Harris-Foulkes estimate = -874.23515616 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 116.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -29.1799 -29.1799 -29.1713 -29.1713 -29.1640 -29.1640 -29.1582 -29.1582 -12.0120 -12.0120 -11.9896 -11.9896 -11.9583 -11.9583 -11.9088 -11.9088 -10.9075 -10.9075 -10.8860 -10.8860 -10.8606 -10.8606 -10.8361 -10.8361 -10.8078 -10.8078 -10.7587 -10.7587 -10.7576 -10.7576 -10.7475 -10.7475 -0.4854 -0.4854 -0.4743 -0.4743 -0.4228 -0.4228 -0.4147 -0.4147 -0.4075 -0.4075 -0.4055 -0.4055 -0.3983 -0.3983 -0.3901 -0.3901 -0.1162 -0.1162 -0.1093 -0.1093 -0.0947 -0.0947 -0.0921 -0.0921 0.0425 0.0425 0.0514 0.0514 0.0540 0.0540 0.0607 0.0607 0.0966 0.0966 0.1120 0.1120 0.1142 0.1142 0.1232 0.1232 0.6456 0.6456 1.6202 1.6202 4.2277 4.2277 4.4359 4.4359 5.3749 5.3749 6.0615 6.0615 6.1774 6.1774 7.0496 7.0496 7.1172 7.1172 7.3438 7.3438 7.4865 7.4865 7.7708 7.7708 8.8370 8.8370 9.0024 9.0024 9.0480 9.0481 9.3447 9.3447 9.5321 9.5322 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): -29.1783 -29.1783 -29.1743 -29.1743 -29.1617 -29.1617 -29.1591 -29.1591 -12.0089 -12.0089 -11.9993 -11.9993 -11.9417 -11.9417 -11.9186 -11.9186 -10.9061 -10.9061 -10.8973 -10.8973 -10.8462 -10.8462 -10.8373 -10.8373 -10.7963 -10.7963 -10.7711 -10.7711 -10.7569 -10.7569 -10.7511 -10.7511 -0.4820 -0.4820 -0.4766 -0.4766 -0.4185 -0.4185 -0.4130 -0.4130 -0.4105 -0.4105 -0.4081 -0.4081 -0.3966 -0.3966 -0.3923 -0.3923 -0.1089 -0.1089 -0.1056 -0.1056 -0.0982 -0.0982 -0.0971 -0.0971 0.0466 0.0466 0.0517 0.0517 0.0539 0.0539 0.0569 0.0569 0.1017 0.1017 0.1088 0.1088 0.1168 0.1168 0.1211 0.1211 0.8379 0.8379 1.3110 1.3110 4.4017 4.4017 4.4472 4.4472 5.3332 5.3332 5.7802 5.7802 6.5734 6.5734 7.2004 7.2004 7.2354 7.2354 7.3603 7.3603 7.5339 7.5339 7.5504 7.5504 8.6702 8.6702 8.7356 8.7356 8.9458 8.9458 9.0156 9.0156 9.4537 9.4537 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): -29.1776 -29.1776 -29.1694 -29.1694 -29.1664 -29.1664 -29.1601 -29.1601 -12.0042 -12.0042 -11.9784 -11.9784 -11.9660 -11.9660 -11.9209 -11.9209 -10.8974 -10.8974 -10.8726 -10.8726 -10.8672 -10.8672 -10.8272 -10.8272 -10.8023 -10.8023 -10.7741 -10.7741 -10.7675 -10.7675 -10.7571 -10.7571 -0.4825 -0.4825 -0.4753 -0.4753 -0.4200 -0.4200 -0.4143 -0.4143 -0.4092 -0.4092 -0.4065 -0.4065 -0.3975 -0.3975 -0.3904 -0.3904 -0.1125 -0.1125 -0.1084 -0.1084 -0.0972 -0.0972 -0.0947 -0.0947 0.0443 0.0443 0.0493 0.0493 0.0519 0.0519 0.0585 0.0585 0.0991 0.0991 0.1095 0.1095 0.1156 0.1156 0.1219 0.1219 0.8364 0.8364 1.5647 1.5647 4.1766 4.1766 4.4856 4.4856 4.6461 4.6461 5.9483 5.9483 7.0428 7.0428 7.1401 7.1401 7.2285 7.2285 7.5236 7.5236 7.5434 7.5434 7.6624 7.6624 8.5154 8.5154 9.1320 9.1320 9.2013 9.2013 9.3051 9.3051 9.4257 9.4259 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): -29.1762 -29.1762 -29.1726 -29.1726 -29.1636 -29.1636 -29.1610 -29.1610 -12.0007 -12.0007 -11.9904 -11.9904 -11.9492 -11.9492 -11.9293 -11.9293 -10.8947 -10.8947 -10.8846 -10.8846 -10.8491 -10.8491 -10.8322 -10.8322 -10.7981 -10.7981 -10.7841 -10.7841 -10.7657 -10.7657 -10.7570 -10.7570 -0.4802 -0.4802 -0.4767 -0.4767 -0.4172 -0.4172 -0.4133 -0.4133 -0.4111 -0.4111 -0.4091 -0.4091 -0.3959 -0.3959 -0.3922 -0.3922 -0.1082 -0.1082 -0.1059 -0.1059 -0.1001 -0.1001 -0.0985 -0.0985 0.0475 0.0475 0.0499 0.0499 0.0520 0.0520 0.0555 0.0555 0.1022 0.1022 0.1073 0.1073 0.1173 0.1173 0.1204 0.1204 1.0029 1.0029 1.3692 1.3692 3.9331 3.9331 4.1835 4.1835 5.3673 5.3673 6.3503 6.3503 6.6915 6.6915 7.1633 7.1633 7.3053 7.3053 7.4002 7.4002 7.4227 7.4227 7.6114 7.6114 8.5759 8.5760 8.8000 8.8000 9.1079 9.1079 9.2810 9.2811 9.4177 9.4178 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): -29.1720 -29.1720 -29.1720 -29.1720 -29.1647 -29.1647 -29.1647 -29.1647 -11.9855 -11.9855 -11.9855 -11.9855 -11.9498 -11.9498 -11.9498 -11.9498 -10.8815 -10.8815 -10.8815 -10.8815 -10.8324 -10.8324 -10.8324 -10.8324 -10.7982 -10.7982 -10.7982 -10.7982 -10.7723 -10.7723 -10.7723 -10.7723 -0.4781 -0.4781 -0.4781 -0.4781 -0.4150 -0.4150 -0.4150 -0.4150 -0.4100 -0.4100 -0.4100 -0.4100 -0.3937 -0.3937 -0.3937 -0.3937 -0.1071 -0.1071 -0.1071 -0.1071 -0.0997 -0.0997 -0.0997 -0.0997 0.0468 0.0468 0.0468 0.0468 0.0529 0.0529 0.0529 0.0529 0.1043 0.1043 0.1043 0.1043 0.1188 0.1188 0.1188 0.1188 1.2698 1.2698 1.2698 1.2698 4.0532 4.0532 4.0532 4.0532 5.2985 5.2985 5.2985 5.2985 7.1907 7.1907 7.1907 7.1907 7.5601 7.5601 7.5601 7.5601 7.8442 7.8442 7.8442 7.8442 8.4584 8.4584 8.4584 8.4584 9.3597 9.3597 9.3599 9.3599 9.4553 9.4554 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): -29.1719 -29.1719 -29.1719 -29.1719 -29.1648 -29.1648 -29.1648 -29.1648 -11.9838 -11.9838 -11.9838 -11.9838 -11.9515 -11.9515 -11.9515 -11.9515 -10.8758 -10.8758 -10.8758 -10.8758 -10.8371 -10.8371 -10.8371 -10.8371 -10.8046 -10.8046 -10.8046 -10.8046 -10.7671 -10.7671 -10.7671 -10.7671 -0.4777 -0.4777 -0.4777 -0.4777 -0.4143 -0.4143 -0.4143 -0.4143 -0.4112 -0.4112 -0.4112 -0.4112 -0.3938 -0.3938 -0.3938 -0.3938 -0.1060 -0.1060 -0.1060 -0.1060 -0.1018 -0.1018 -0.1018 -0.1018 0.0486 0.0486 0.0486 0.0486 0.0518 0.0518 0.0518 0.0518 0.1045 0.1045 0.1045 0.1045 0.1188 0.1188 0.1188 0.1188 1.3124 1.3124 1.3124 1.3124 3.7110 3.7110 3.7110 3.7110 6.0229 6.0229 6.0229 6.0229 7.1728 7.1728 7.1728 7.1728 7.2165 7.2165 7.2165 7.2165 7.6597 7.6597 7.6597 7.6597 8.3635 8.3635 8.3635 8.3635 9.2177 9.2177 9.2177 9.2178 9.3779 9.3779 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): -29.1780 -29.1780 -29.1704 -29.1704 -29.1641 -29.1641 -29.1592 -29.1592 -12.0081 -12.0081 -11.9901 -11.9901 -11.9629 -11.9629 -11.9189 -11.9189 -10.9030 -10.9030 -10.8869 -10.8869 -10.8584 -10.8584 -10.8315 -10.8315 -10.8192 -10.8192 -10.7698 -10.7698 -10.7640 -10.7640 -10.7607 -10.7607 -0.4836 -0.4836 -0.4819 -0.4819 -0.4534 -0.4534 -0.4513 -0.4513 -0.4083 -0.4083 -0.4047 -0.4047 -0.3694 -0.3694 -0.3651 -0.3651 -0.1027 -0.1027 -0.0953 -0.0953 -0.0885 -0.0885 -0.0854 -0.0854 0.0140 0.0140 0.0189 0.0189 0.0607 0.0607 0.0722 0.0722 0.0858 0.0858 0.0942 0.0942 0.1727 0.1727 0.1751 0.1751 0.8335 0.8335 1.7573 1.7573 4.3347 4.3347 4.4184 4.4184 5.2283 5.2283 6.2662 6.2662 6.2861 6.2861 6.3712 6.3712 6.6568 6.6568 7.0998 7.0998 7.3477 7.3477 8.2086 8.2086 8.3651 8.3651 8.5710 8.5710 8.6705 8.6705 8.7259 8.7259 9.5861 9.5861 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): -29.1766 -29.1766 -29.1730 -29.1730 -29.1622 -29.1622 -29.1600 -29.1600 -12.0058 -12.0058 -11.9981 -11.9981 -11.9483 -11.9483 -11.9277 -11.9277 -10.9065 -10.9065 -10.8892 -10.8892 -10.8502 -10.8502 -10.8308 -10.8308 -10.8088 -10.8088 -10.7846 -10.7846 -10.7642 -10.7642 -10.7596 -10.7596 -0.4835 -0.4835 -0.4819 -0.4819 -0.4533 -0.4533 -0.4516 -0.4516 -0.4087 -0.4087 -0.4041 -0.4041 -0.3701 -0.3701 -0.3645 -0.3645 -0.1015 -0.1015 -0.0953 -0.0953 -0.0882 -0.0882 -0.0865 -0.0865 0.0153 0.0153 0.0177 0.0177 0.0629 0.0629 0.0698 0.0698 0.0875 0.0875 0.0921 0.0921 0.1732 0.1732 0.1745 0.1745 1.0228 1.0228 1.4723 1.4723 4.4420 4.4420 4.4491 4.4491 5.3469 5.3469 5.8095 5.8095 6.3690 6.3690 6.4587 6.4587 6.8502 6.8502 7.2717 7.2717 7.5383 7.5383 7.6921 7.6921 8.4171 8.4171 8.5115 8.5115 8.5928 8.5928 8.7671 8.7671 9.6369 9.6369 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 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 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): -29.1760 -29.1760 -29.1688 -29.1688 -29.1662 -29.1662 -29.1608 -29.1608 -12.0020 -12.0020 -11.9803 -11.9803 -11.9698 -11.9698 -11.9299 -11.9299 -10.8992 -10.8992 -10.8780 -10.8780 -10.8611 -10.8611 -10.8276 -10.8276 -10.8098 -10.8098 -10.7920 -10.7920 -10.7705 -10.7705 -10.7570 -10.7570 -0.4831 -0.4831 -0.4813 -0.4813 -0.4531 -0.4531 -0.4496 -0.4496 -0.4091 -0.4091 -0.4056 -0.4056 -0.3713 -0.3713 -0.3646 -0.3646 -0.1020 -0.1020 -0.0956 -0.0956 -0.0893 -0.0893 -0.0861 -0.0861 0.0117 0.0117 0.0183 0.0183 0.0623 0.0623 0.0709 0.0709 0.0864 0.0864 0.0932 0.0932 0.1722 0.1722 0.1746 0.1746 1.0207 1.0207 1.7106 1.7106 4.2460 4.2460 4.4659 4.4659 4.8813 4.8813 5.8582 5.8582 6.2215 6.2215 6.3875 6.3875 7.3023 7.3023 7.4350 7.4350 7.5523 7.5523 7.8853 7.8853 8.0668 8.0668 8.5694 8.5694 8.9427 8.9427 9.3073 9.3073 9.5920 9.5920 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): -29.1748 -29.1748 -29.1716 -29.1716 -29.1638 -29.1638 -29.1616 -29.1616 -11.9991 -11.9991 -11.9905 -11.9905 -11.9550 -11.9550 -11.9373 -11.9373 -10.8990 -10.8990 -10.8821 -10.8821 -10.8510 -10.8510 -10.8290 -10.8290 -10.8081 -10.8081 -10.7985 -10.7985 -10.7677 -10.7677 -10.7599 -10.7599 -0.4828 -0.4828 -0.4815 -0.4815 -0.4526 -0.4526 -0.4505 -0.4505 -0.4092 -0.4092 -0.4058 -0.4058 -0.3705 -0.3705 -0.3654 -0.3654 -0.1011 -0.1011 -0.0962 -0.0962 -0.0889 -0.0889 -0.0870 -0.0870 0.0133 0.0133 0.0167 0.0167 0.0638 0.0638 0.0689 0.0689 0.0881 0.0881 0.0917 0.0917 0.1727 0.1727 0.1739 0.1739 1.1810 1.1810 1.5272 1.5272 4.0919 4.0919 4.2796 4.2796 5.3202 5.3202 5.7971 5.7971 6.2762 6.2762 6.8649 6.8649 7.0161 7.0161 7.3624 7.3624 7.4767 7.4767 7.6668 7.6668 8.2089 8.2089 8.6728 8.6728 8.8587 8.8587 8.9761 8.9761 9.6382 9.6382 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 0.9599 0.9599 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): -29.1711 -29.1711 -29.1711 -29.1711 -29.1648 -29.1648 -29.1648 -29.1648 -11.9868 -11.9868 -11.9861 -11.9861 -11.9557 -11.9557 -11.9554 -11.9554 -10.8970 -10.8970 -10.8673 -10.8673 -10.8536 -10.8536 -10.8303 -10.8303 -10.8133 -10.8133 -10.7977 -10.7977 -10.7735 -10.7735 -10.7639 -10.7639 -0.4827 -0.4827 -0.4808 -0.4808 -0.4526 -0.4526 -0.4483 -0.4483 -0.4099 -0.4099 -0.4065 -0.4065 -0.3727 -0.3727 -0.3648 -0.3648 -0.0999 -0.0999 -0.0983 -0.0983 -0.0886 -0.0886 -0.0876 -0.0876 0.0095 0.0095 0.0176 0.0176 0.0657 0.0657 0.0679 0.0679 0.0873 0.0873 0.0919 0.0919 0.1717 0.1717 0.1740 0.1740 1.4370 1.4370 1.4381 1.4381 4.1467 4.1467 4.1480 4.1480 5.4762 5.4762 5.4832 5.4832 6.0852 6.0852 6.0889 6.0889 7.5305 7.5305 7.5327 7.5327 7.9426 7.9426 7.9441 7.9441 8.1296 8.1296 8.1405 8.1405 9.3880 9.3881 9.4043 9.4044 9.6150 9.6201 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): -29.1710 -29.1710 -29.1710 -29.1710 -29.1648 -29.1648 -29.1648 -29.1648 -11.9851 -11.9851 -11.9848 -11.9848 -11.9571 -11.9571 -11.9570 -11.9570 -10.8894 -10.8894 -10.8742 -10.8742 -10.8480 -10.8480 -10.8358 -10.8358 -10.8113 -10.8113 -10.8043 -10.8043 -10.7690 -10.7690 -10.7648 -10.7648 -0.4821 -0.4821 -0.4811 -0.4811 -0.4517 -0.4517 -0.4496 -0.4496 -0.4093 -0.4093 -0.4077 -0.4077 -0.3707 -0.3707 -0.3668 -0.3668 -0.0995 -0.0995 -0.0986 -0.0986 -0.0887 -0.0887 -0.0882 -0.0882 0.0115 0.0115 0.0156 0.0156 0.0658 0.0658 0.0670 0.0670 0.0889 0.0889 0.0912 0.0912 0.1722 0.1722 0.1734 0.1734 1.4740 1.4740 1.4746 1.4746 3.8869 3.8869 3.8877 3.8877 5.7161 5.7161 5.7180 5.7180 6.4766 6.4766 6.4793 6.4793 7.3031 7.3031 7.3119 7.3119 7.4979 7.4979 7.5016 7.5016 8.4769 8.4769 8.4783 8.4783 9.0748 9.0748 9.0772 9.0772 9.8443 9.8496 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): -29.1732 -29.1732 -29.1682 -29.1682 -29.1646 -29.1646 -29.1624 -29.1624 -11.9956 -11.9956 -11.9897 -11.9897 -11.9740 -11.9740 -11.9443 -11.9443 -10.8957 -10.8957 -10.8803 -10.8803 -10.8566 -10.8566 -10.8355 -10.8355 -10.8194 -10.8194 -10.8064 -10.8064 -10.7846 -10.7846 -10.7770 -10.7770 -0.5000 -0.5000 -0.4963 -0.4963 -0.4695 -0.4695 -0.4664 -0.4664 -0.4057 -0.4057 -0.3960 -0.3960 -0.3700 -0.3700 -0.3673 -0.3673 -0.0979 -0.0979 -0.0918 -0.0918 -0.0766 -0.0766 -0.0716 -0.0716 0.0109 0.0109 0.0174 0.0174 0.0706 0.0706 0.0779 0.0779 0.1017 0.1017 0.1167 0.1167 0.1990 0.1990 0.2017 0.2017 1.4445 1.4445 2.1919 2.1919 3.6810 3.6810 3.8603 3.8603 5.4442 5.4442 5.9349 5.9349 6.6480 6.6480 6.7959 6.7959 6.8802 6.8802 6.9031 6.9031 7.1464 7.1464 7.4567 7.4567 7.9764 7.9764 7.9878 7.9878 8.0268 8.0268 8.0807 8.0807 10.1385 10.1385 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 0.8861 0.8861 0.5916 0.5916 0.0000 0.0000 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): -29.1722 -29.1722 -29.1699 -29.1699 -29.1636 -29.1636 -29.1627 -29.1627 -11.9954 -11.9954 -11.9932 -11.9932 -11.9645 -11.9645 -11.9505 -11.9505 -10.8993 -10.8993 -10.8767 -10.8767 -10.8483 -10.8483 -10.8388 -10.8388 -10.8204 -10.8204 -10.8115 -10.8115 -10.7848 -10.7848 -10.7759 -10.7759 -0.4994 -0.4994 -0.4974 -0.4974 -0.4688 -0.4688 -0.4673 -0.4673 -0.4038 -0.4038 -0.3971 -0.3971 -0.3704 -0.3704 -0.3679 -0.3679 -0.0985 -0.0985 -0.0921 -0.0921 -0.0758 -0.0758 -0.0727 -0.0727 0.0120 0.0120 0.0161 0.0161 0.0721 0.0721 0.0760 0.0760 0.1049 0.1049 0.1136 0.1136 0.1989 0.1989 0.2020 0.2020 1.6042 1.6042 1.9709 1.9709 3.7344 3.7344 3.8305 3.8305 5.6294 5.6294 5.8928 5.8928 6.4586 6.4586 6.5291 6.5291 7.0627 7.0627 7.1369 7.1369 7.3113 7.3113 7.5275 7.5275 7.6443 7.6443 7.8676 7.8676 7.9859 7.9859 8.1567 8.1567 10.3482 10.3482 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): -29.1720 -29.1720 -29.1673 -29.1673 -29.1659 -29.1659 -29.1631 -29.1631 -11.9939 -11.9939 -11.9837 -11.9837 -11.9782 -11.9782 -11.9519 -11.9519 -10.9028 -10.9028 -10.8833 -10.8833 -10.8495 -10.8495 -10.8351 -10.8351 -10.8282 -10.8282 -10.8153 -10.8153 -10.7760 -10.7760 -10.7629 -10.7629 -0.4987 -0.4987 -0.4961 -0.4961 -0.4688 -0.4688 -0.4664 -0.4664 -0.4066 -0.4066 -0.3976 -0.3976 -0.3749 -0.3749 -0.3647 -0.3647 -0.0984 -0.0984 -0.0933 -0.0933 -0.0758 -0.0758 -0.0723 -0.0723 0.0091 0.0091 0.0173 0.0173 0.0714 0.0714 0.0766 0.0766 0.1047 0.1047 0.1154 0.1154 0.1998 0.1998 0.2027 0.2027 1.6077 1.6077 2.1702 2.1702 3.7546 3.7546 3.9106 3.9106 5.3871 5.3871 5.5163 5.5163 5.8311 5.8311 6.7226 6.7226 7.1013 7.1013 7.1145 7.1145 7.2173 7.2173 7.7595 7.7595 7.8430 7.8430 7.9652 7.9652 8.4502 8.4502 8.8091 8.8091 9.7369 9.7369 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): -29.1711 -29.1711 -29.1691 -29.1691 -29.1646 -29.1646 -29.1635 -29.1635 -11.9928 -11.9928 -11.9890 -11.9890 -11.9688 -11.9688 -11.9570 -11.9570 -10.9011 -10.9011 -10.8824 -10.8824 -10.8541 -10.8541 -10.8435 -10.8435 -10.8174 -10.8174 -10.8098 -10.8098 -10.7775 -10.7775 -10.7674 -10.7674 -0.4983 -0.4983 -0.4969 -0.4969 -0.4682 -0.4682 -0.4671 -0.4671 -0.4046 -0.4046 -0.3991 -0.3991 -0.3728 -0.3728 -0.3675 -0.3675 -0.0984 -0.0984 -0.0935 -0.0935 -0.0754 -0.0754 -0.0731 -0.0731 0.0109 0.0109 0.0153 0.0153 0.0723 0.0723 0.0751 0.0751 0.1072 0.1072 0.1133 0.1133 0.2000 0.2000 0.2023 0.2023 1.7400 1.7400 2.0211 2.0211 3.7898 3.7898 3.8709 3.8709 5.1614 5.1614 5.4679 5.4679 6.2764 6.2764 6.9183 6.9183 6.9991 6.9991 7.0397 7.0397 7.4099 7.4099 7.5080 7.5080 7.8160 7.8160 8.0165 8.0165 8.2094 8.2094 8.5219 8.5219 10.0249 10.0249 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 0.3210 0.3210 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): -29.1690 -29.1690 -29.1690 -29.1690 -29.1652 -29.1652 -29.1652 -29.1652 -11.9875 -11.9875 -11.9866 -11.9866 -11.9690 -11.9690 -11.9685 -11.9685 -10.9053 -10.9053 -10.8867 -10.8867 -10.8497 -10.8497 -10.8427 -10.8427 -10.8375 -10.8375 -10.8027 -10.8027 -10.7678 -10.7678 -10.7584 -10.7584 -0.4967 -0.4967 -0.4966 -0.4966 -0.4679 -0.4679 -0.4666 -0.4666 -0.4074 -0.4074 -0.3989 -0.3989 -0.3779 -0.3779 -0.3642 -0.3642 -0.0986 -0.0986 -0.0948 -0.0948 -0.0749 -0.0749 -0.0730 -0.0730 0.0076 0.0076 0.0169 0.0169 0.0731 0.0731 0.0746 0.0746 0.1097 0.1097 0.1120 0.1120 0.2003 0.2003 0.2035 0.2035 1.9610 1.9610 1.9639 1.9639 3.8684 3.8684 3.8784 3.8784 5.2457 5.2457 5.2642 5.2642 6.0231 6.0231 6.0380 6.0380 6.9664 6.9664 6.9801 6.9801 7.5109 7.5109 7.5285 7.5285 8.3565 8.3565 8.3590 8.3590 8.9866 8.9866 8.9950 8.9950 9.5919 9.5921 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 0.0136 0.0136 0.0050 0.0050 0.0000 0.0000 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): -29.1689 -29.1689 -29.1689 -29.1689 -29.1653 -29.1653 -29.1653 -29.1653 -11.9863 -11.9863 -11.9858 -11.9858 -11.9699 -11.9699 -11.9696 -11.9696 -10.8988 -10.8988 -10.8877 -10.8877 -10.8611 -10.8611 -10.8575 -10.8575 -10.8118 -10.8118 -10.7970 -10.7970 -10.7721 -10.7721 -10.7648 -10.7648 -0.4968 -0.4968 -0.4967 -0.4967 -0.4676 -0.4676 -0.4669 -0.4669 -0.4053 -0.4053 -0.4010 -0.4010 -0.3747 -0.3747 -0.3679 -0.3679 -0.0975 -0.0975 -0.0955 -0.0955 -0.0747 -0.0747 -0.0738 -0.0738 0.0098 0.0098 0.0145 0.0145 0.0729 0.0729 0.0737 0.0737 0.1106 0.1106 0.1118 0.1118 0.2009 0.2009 0.2025 0.2025 1.9842 1.9842 1.9857 1.9857 3.8466 3.8466 3.8519 3.8519 5.0154 5.0154 5.0217 5.0217 6.5486 6.5486 6.5559 6.5559 6.8736 6.8736 6.8748 6.8748 7.6312 7.6312 7.6355 7.6355 7.9422 7.9422 7.9461 7.9461 8.6938 8.6938 8.6968 8.6968 9.9678 9.9682 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 0.9266 0.9266 0.9206 0.9206 0.0000 0.0000 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): -29.1674 -29.1674 -29.1674 -29.1674 -29.1660 -29.1660 -29.1660 -29.1660 -11.9846 -11.9846 -11.9846 -11.9846 -11.9733 -11.9733 -11.9733 -11.9733 -10.8831 -10.8831 -10.8831 -10.8831 -10.8503 -10.8503 -10.8503 -10.8503 -10.8142 -10.8142 -10.8142 -10.8142 -10.7952 -10.7952 -10.7952 -10.7952 -0.4902 -0.4902 -0.4902 -0.4902 -0.4894 -0.4894 -0.4894 -0.4894 -0.3917 -0.3917 -0.3917 -0.3917 -0.3801 -0.3801 -0.3801 -0.3801 -0.0897 -0.0897 -0.0897 -0.0897 -0.0836 -0.0836 -0.0836 -0.0836 0.0443 0.0443 0.0443 0.0443 0.0513 0.0513 0.0513 0.0513 0.1641 0.1641 0.1641 0.1641 0.1729 0.1729 0.1729 0.1729 2.4503 2.4503 2.4503 2.4503 2.9315 2.9315 2.9315 2.9315 6.1925 6.1925 6.1925 6.1925 6.5671 6.5671 6.5671 6.5671 7.0263 7.0263 7.0263 7.0263 7.4173 7.4173 7.4173 7.4173 7.5674 7.5674 7.5674 7.5674 7.6223 7.6223 7.6223 7.6223 10.5763 10.5764 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): -29.1670 -29.1670 -29.1670 -29.1670 -29.1663 -29.1663 -29.1663 -29.1663 -11.9818 -11.9818 -11.9818 -11.9818 -11.9761 -11.9761 -11.9761 -11.9761 -10.8793 -10.8793 -10.8793 -10.8793 -10.8556 -10.8556 -10.8556 -10.8556 -10.8135 -10.8135 -10.8135 -10.8135 -10.7944 -10.7944 -10.7944 -10.7944 -0.4906 -0.4906 -0.4906 -0.4906 -0.4888 -0.4888 -0.4888 -0.4888 -0.3891 -0.3891 -0.3891 -0.3891 -0.3829 -0.3829 -0.3829 -0.3829 -0.0885 -0.0885 -0.0885 -0.0885 -0.0852 -0.0852 -0.0852 -0.0852 0.0457 0.0457 0.0457 0.0457 0.0500 0.0500 0.0500 0.0500 0.1657 0.1657 0.1657 0.1657 0.1717 0.1717 0.1717 0.1717 2.5583 2.5583 2.5583 2.5583 2.7971 2.7971 2.7971 2.7971 6.3829 6.3829 6.3829 6.3829 6.6163 6.6163 6.6163 6.6163 6.9962 6.9962 6.9962 6.9962 7.0429 7.0429 7.0429 7.0429 7.5955 7.5955 7.5955 7.5955 7.6911 7.6911 7.6911 7.6911 10.7856 10.7856 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 0.0000 0.0000 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 0.0000 ( 8866 PWs) bands (ev): -29.1673 -29.1673 -29.1673 -29.1673 -29.1660 -29.1660 -29.1660 -29.1660 -11.9855 -11.9855 -11.9841 -11.9841 -11.9757 -11.9757 -11.9756 -11.9756 -10.9054 -10.9054 -10.8772 -10.8772 -10.8558 -10.8558 -10.8477 -10.8477 -10.8335 -10.8335 -10.8139 -10.8139 -10.7817 -10.7817 -10.7661 -10.7661 -0.4909 -0.4909 -0.4908 -0.4908 -0.4879 -0.4879 -0.4872 -0.4872 -0.3950 -0.3950 -0.3942 -0.3942 -0.3819 -0.3819 -0.3771 -0.3771 -0.0941 -0.0941 -0.0897 -0.0897 -0.0827 -0.0827 -0.0817 -0.0817 0.0422 0.0422 0.0442 0.0442 0.0506 0.0506 0.0520 0.0520 0.1659 0.1659 0.1667 0.1667 0.1733 0.1733 0.1736 0.1736 2.5685 2.5685 2.5716 2.5716 2.9511 2.9511 2.9648 2.9648 5.7354 5.7354 5.7479 5.7479 6.5042 6.5042 6.5199 6.5199 6.6772 6.6772 6.6973 6.6973 7.2918 7.2918 7.3153 7.3153 7.9734 7.9734 7.9741 7.9741 8.3776 8.3776 8.3856 8.3856 10.0391 10.0507 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): -29.1670 -29.1670 -29.1670 -29.1670 -29.1663 -29.1663 -29.1663 -29.1663 -11.9830 -11.9830 -11.9820 -11.9820 -11.9780 -11.9780 -11.9778 -11.9778 -10.8993 -10.8993 -10.8742 -10.8742 -10.8691 -10.8691 -10.8614 -10.8614 -10.8141 -10.8141 -10.8013 -10.8013 -10.7905 -10.7905 -10.7715 -10.7715 -0.4904 -0.4904 -0.4900 -0.4900 -0.4883 -0.4883 -0.4879 -0.4879 -0.3919 -0.3919 -0.3903 -0.3903 -0.3854 -0.3854 -0.3812 -0.3812 -0.0920 -0.0920 -0.0881 -0.0881 -0.0853 -0.0853 -0.0837 -0.0837 0.0446 0.0446 0.0455 0.0455 0.0490 0.0490 0.0497 0.0497 0.1675 0.1675 0.1678 0.1678 0.1720 0.1720 0.1724 0.1724 2.6601 2.6601 2.6604 2.6604 2.8494 2.8494 2.8578 2.8578 5.8609 5.8609 5.8699 5.8699 6.2244 6.2244 6.2324 6.2324 6.9418 6.9418 6.9582 6.9582 7.3626 7.3626 7.3663 7.3663 7.8440 7.8440 7.8538 7.8538 8.0923 8.0923 8.1015 8.1015 10.4636 10.4690 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 0.0775 0.0775 0.0246 0.0246 0.0000 0.0000 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): -29.1673 -29.1673 -29.1673 -29.1673 -29.1660 -29.1660 -29.1660 -29.1660 -11.9847 -11.9847 -11.9847 -11.9847 -11.9782 -11.9782 -11.9782 -11.9782 -10.9020 -10.9020 -10.9020 -10.9020 -10.8567 -10.8567 -10.8567 -10.8567 -10.8195 -10.8195 -10.8195 -10.8195 -10.7603 -10.7603 -10.7603 -10.7603 -0.4911 -0.4911 -0.4911 -0.4911 -0.4862 -0.4862 -0.4862 -0.4862 -0.3972 -0.3972 -0.3972 -0.3972 -0.3792 -0.3792 -0.3792 -0.3792 -0.0938 -0.0938 -0.0938 -0.0938 -0.0811 -0.0811 -0.0811 -0.0811 0.0420 0.0420 0.0420 0.0420 0.0513 0.0513 0.0513 0.0513 0.1685 0.1685 0.1685 0.1685 0.1739 0.1739 0.1739 0.1739 2.7597 2.7597 2.7597 2.7597 2.9207 2.9207 2.9207 2.9207 5.4314 5.4314 5.4314 5.4314 6.2592 6.2592 6.2592 6.2592 6.8075 6.8075 6.8075 6.8075 7.0469 7.0469 7.0469 7.0469 8.5472 8.5472 8.5472 8.5472 9.1836 9.1836 9.1836 9.1836 9.4033 9.4033 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 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 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): -29.1670 -29.1670 -29.1670 -29.1670 -29.1663 -29.1663 -29.1663 -29.1663 -11.9831 -11.9831 -11.9831 -11.9831 -11.9798 -11.9798 -11.9798 -11.9798 -10.8969 -10.8969 -10.8969 -10.8969 -10.8710 -10.8710 -10.8710 -10.8710 -10.8014 -10.8014 -10.8014 -10.8014 -10.7692 -10.7692 -10.7692 -10.7692 -0.4898 -0.4898 -0.4898 -0.4898 -0.4873 -0.4873 -0.4873 -0.4873 -0.3930 -0.3930 -0.3930 -0.3930 -0.3836 -0.3836 -0.3836 -0.3836 -0.0913 -0.0913 -0.0913 -0.0913 -0.0839 -0.0839 -0.0839 -0.0839 0.0443 0.0443 0.0443 0.0443 0.0489 0.0489 0.0489 0.0489 0.1697 0.1697 0.1697 0.1697 0.1725 0.1725 0.1725 0.1725 2.8032 2.8032 2.8032 2.8032 2.8845 2.8845 2.8845 2.8845 5.5323 5.5323 5.5323 5.5323 5.8948 5.8948 5.8948 5.8948 7.1091 7.1091 7.1091 7.1091 7.3889 7.3889 7.3889 7.3889 8.0541 8.0541 8.0541 8.0541 8.3651 8.3651 8.3651 8.3651 10.1037 10.1037 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 6.9081 ev ! total energy = -874.23515617 Ry Harris-Foulkes estimate = -874.23515617 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -468.82071610 Ry hartree contribution = 301.62171941 Ry xc contribution = -261.70043970 Ry ewald contribution = -445.33536379 Ry smearing contrib. (-TS) = -0.00035599 Ry convergence has been achieved in 8 iterations Writing output data file SrZn.save init_run : 4.06s CPU 4.29s WALL ( 1 calls) electrons : 108.64s CPU 109.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.28s CPU 3.44s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 96.37s CPU 97.24s WALL ( 9 calls) sum_band : 11.19s CPU 11.33s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.02s CPU 1.04s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 456 calls) cegterg : 94.17s CPU 94.92s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.07s CPU 2.05s WALL ( 216 calls) addusdens : 0.47s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 47.13s CPU 47.77s WALL ( 1252 calls) s_psi : 5.38s CPU 5.38s WALL ( 1252 calls) g_psi : 0.06s CPU 0.06s WALL ( 1012 calls) cdiaghg : 35.38s CPU 35.38s WALL ( 1204 calls) cegterg:over : 3.92s CPU 3.93s WALL ( 1012 calls) cegterg:upda : 2.36s CPU 2.46s WALL ( 1012 calls) cegterg:last : 0.76s CPU 0.81s WALL ( 216 calls) cdiaghg:chol : 1.40s CPU 1.35s WALL ( 1204 calls) cdiaghg:inve : 0.93s CPU 1.04s WALL ( 1204 calls) cdiaghg:para : 2.33s CPU 2.33s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 38.82s CPU 39.47s WALL ( 1252 calls) h_psi:vnl : 8.18s CPU 8.18s WALL ( 1252 calls) add_vuspsi : 4.39s CPU 4.33s WALL ( 1252 calls) General routines calbec : 5.06s CPU 5.17s WALL ( 1468 calls) fft : 0.22s CPU 0.19s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 43.83s CPU 44.58s WALL ( 306916 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 33.10s CPU 33.48s WALL ( 307261 calls) PWSCF : 2m 1.01s CPU 2m 5.14s WALL This run was terminated on: 9:29: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=