Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:50:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 40 31 9 1963 1368 202 Max 41 32 10 1970 1389 209 Sum 2881 2275 649 141597 99079 14811 bravais-lattice index = 14 lattice parameter (alat) = 13.5888 a.u. unit-cell volume = 3129.5662 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 13.588831 celldm(2)= 1.018120 celldm(3)= 1.291257 celldm(4)= 0.316195 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 1.018120 0.000000 ) a(3) = ( 0.000000 0.408290 1.225008 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.982202 -0.327364 ) b(3) = ( 0.000000 0.000000 0.816321 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2721071), wk = 0.0416667 k( 3) = ( 0.0000000 0.2455506 -0.0818409), wk = 0.0416667 k( 4) = ( 0.0000000 0.2455506 0.1902662), wk = 0.0416667 k( 5) = ( 0.0000000 0.2455506 -0.3539480), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4911012 0.1636818), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4911012 0.4357889), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2721071), wk = 0.0833333 k( 10) = ( 0.2500000 0.2455506 -0.0818409), wk = 0.0833333 k( 11) = ( 0.2500000 0.2455506 0.1902662), wk = 0.0833333 k( 12) = ( 0.2500000 0.2455506 -0.3539480), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4911012 0.1636818), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4911012 0.4357889), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2721071), wk = 0.0416667 k( 17) = ( -0.5000000 0.2455506 -0.0818409), wk = 0.0416667 k( 18) = ( -0.5000000 0.2455506 0.1902662), wk = 0.0416667 k( 19) = ( -0.5000000 0.2455506 -0.3539480), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4911012 0.1636818), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4911012 0.4357889), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 141597 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 99079 G-vectors FFT dimensions: ( 54, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 364, 116) NL pseudopotentials 1.00 Mb ( 182, 360) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1966) G-vector shells 0.01 Mb ( 1930) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 364, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.27 Mb ( 360, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.92927, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 73.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 40.2 secs total energy = -473.37853537 Ry Harris-Foulkes estimate = -473.53448264 Ry estimated scf accuracy < 0.29104387 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 5.5 total cpu time spent up to now is 57.7 secs total energy = -473.41625061 Ry Harris-Foulkes estimate = -473.51316341 Ry estimated scf accuracy < 0.17459326 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.7 total cpu time spent up to now is 70.5 secs total energy = -473.46245782 Ry Harris-Foulkes estimate = -473.47298049 Ry estimated scf accuracy < 0.02372552 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 6.2 total cpu time spent up to now is 87.6 secs total energy = -473.46769859 Ry Harris-Foulkes estimate = -473.46907021 Ry estimated scf accuracy < 0.00321732 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 8.2 total cpu time spent up to now is 107.3 secs total energy = -473.46840971 Ry Harris-Foulkes estimate = -473.46895991 Ry estimated scf accuracy < 0.00135337 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.4 total cpu time spent up to now is 121.8 secs total energy = -473.46868223 Ry Harris-Foulkes estimate = -473.46869994 Ry estimated scf accuracy < 0.00004850 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.4 secs total energy = -473.46869846 Ry Harris-Foulkes estimate = -473.46870425 Ry estimated scf accuracy < 0.00001565 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 147.5 secs total energy = -473.46870223 Ry Harris-Foulkes estimate = -473.46870245 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 161.8 secs total energy = -473.46870253 Ry Harris-Foulkes estimate = -473.46870257 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.1 secs total energy = -473.46870258 Ry Harris-Foulkes estimate = -473.46870258 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 186.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12349 PWs) bands (ev): -21.3278 -21.3278 -21.3217 -21.3217 -21.0851 -21.0851 -21.0751 -21.0751 -8.1146 -8.1146 -8.0940 -8.0940 -7.8415 -7.8415 -7.8070 -7.8070 -7.1394 -7.1394 -7.0781 -7.0781 -6.4182 -6.4182 -6.0798 -6.0798 -5.9808 -5.9808 -5.9051 -5.9051 -5.8753 -5.8753 -5.8615 -5.8615 -5.8234 -5.8234 -5.7297 -5.7297 -5.5592 -5.5592 -5.2017 -5.2017 -4.6285 -4.6285 -4.3357 -4.3357 -4.0850 -4.0850 -4.0005 -4.0005 -1.4032 -1.4032 -0.9368 -0.9368 2.0034 2.0034 2.4232 2.4232 2.5611 2.5611 2.5713 2.5713 2.7672 2.7672 2.9065 2.9065 3.3222 3.3222 3.7872 3.7872 4.0230 4.0230 4.1713 4.1713 4.4022 4.4022 4.4215 4.4215 4.5289 4.5289 4.5302 4.5302 4.8990 4.8990 4.9679 4.9679 5.2276 5.2276 5.3298 5.3298 5.5707 5.5707 5.5916 5.5916 5.8847 5.8847 6.2800 6.2800 7.1486 7.1486 7.6176 7.6176 8.7745 8.7745 8.8215 8.8215 9.0751 9.0751 9.2098 9.2098 9.2290 9.2290 9.3568 9.3568 9.5560 9.5560 9.6663 9.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2721 ( 12375 PWs) bands (ev): -21.3277 -21.3277 -21.3217 -21.3217 -21.0852 -21.0852 -21.0752 -21.0752 -8.1037 -8.1037 -8.0846 -8.0846 -7.8412 -7.8412 -7.8307 -7.8307 -7.1262 -7.1262 -7.0919 -7.0919 -6.3813 -6.3813 -6.1740 -6.1740 -6.0655 -6.0655 -5.9705 -5.9705 -5.9074 -5.9074 -5.7503 -5.7503 -5.7350 -5.7350 -5.5870 -5.5870 -5.5141 -5.5141 -5.2967 -5.2967 -4.5721 -4.5721 -4.4222 -4.4222 -4.1113 -4.1113 -4.0472 -4.0472 -1.2851 -1.2851 -1.0382 -1.0382 2.1648 2.1648 2.4642 2.4642 2.5458 2.5458 2.6628 2.6628 2.7644 2.7644 2.9420 2.9420 3.5633 3.5633 3.8746 3.8746 4.0753 4.0753 4.1394 4.1394 4.2225 4.2225 4.3536 4.3536 4.4004 4.4004 4.6007 4.6007 4.6988 4.6988 4.9554 4.9554 5.0872 5.0872 5.2568 5.2568 5.3772 5.3772 5.4877 5.4877 5.6657 5.6657 6.0733 6.0733 7.5171 7.5171 7.7303 7.7303 8.8449 8.8449 8.9916 8.9916 9.2846 9.2846 9.2984 9.2984 9.4485 9.4485 9.6618 9.6618 9.7653 9.7653 9.8570 9.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2456-0.0818 ( 12392 PWs) bands (ev): -21.3273 -21.3273 -21.3222 -21.3222 -21.0848 -21.0848 -21.0754 -21.0754 -8.1170 -8.1170 -8.0946 -8.0946 -7.8516 -7.8516 -7.8232 -7.8232 -7.1472 -7.1472 -7.0770 -7.0770 -6.3821 -6.3821 -6.0944 -6.0944 -6.0238 -6.0238 -5.9108 -5.9108 -5.8978 -5.8978 -5.8470 -5.8470 -5.7809 -5.7809 -5.6893 -5.6893 -5.5393 -5.5393 -5.1863 -5.1863 -4.6038 -4.6038 -4.4040 -4.4040 -4.0605 -4.0605 -4.0188 -4.0188 -1.3448 -1.3448 -0.9802 -0.9802 2.0544 2.0544 2.4051 2.4051 2.5361 2.5361 2.5977 2.5977 2.6809 2.6809 2.9014 2.9014 3.3439 3.3439 3.9595 3.9595 4.0291 4.0291 4.3694 4.3694 4.3899 4.3899 4.4755 4.4755 4.5482 4.5482 4.6680 4.6680 4.8331 4.8331 4.9443 4.9443 5.0057 5.0057 5.2959 5.2959 5.3593 5.3593 5.5754 5.5754 5.6187 5.6187 6.0778 6.0778 7.1839 7.1839 7.6088 7.6088 8.1668 8.1668 8.8812 8.8812 9.1131 9.1131 9.1395 9.1395 9.3539 9.3539 9.4246 9.4246 9.5548 9.5548 9.9149 9.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2456 0.1903 ( 12395 PWs) bands (ev): -21.3272 -21.3272 -21.3221 -21.3221 -21.0848 -21.0848 -21.0755 -21.0755 -8.1000 -8.1000 -8.0882 -8.0882 -7.8466 -7.8466 -7.8396 -7.8396 -7.1339 -7.1339 -7.0819 -7.0819 -6.3780 -6.3780 -6.1587 -6.1587 -6.0770 -6.0770 -6.0142 -6.0142 -5.9301 -5.9301 -5.8026 -5.8026 -5.6642 -5.6642 -5.5899 -5.5899 -5.5129 -5.5129 -5.2901 -5.2901 -4.5586 -4.5586 -4.4128 -4.4128 -4.0704 -4.0704 -3.9928 -3.9928 -1.1938 -1.1938 -1.0825 -1.0825 2.1133 2.1133 2.3442 2.3442 2.4379 2.4379 2.5151 2.5151 2.6850 2.6850 2.8547 2.8547 3.4927 3.4927 3.9110 3.9110 4.0517 4.0517 4.1733 4.1733 4.2509 4.2509 4.2987 4.2987 4.4390 4.4390 4.7129 4.7129 4.7905 4.7905 5.0668 5.0668 5.2200 5.2200 5.3689 5.3689 5.4322 5.4322 5.5313 5.5313 5.7353 5.7353 6.0791 6.0791 7.5387 7.5387 7.6575 7.6575 8.8444 8.8444 8.8565 8.8565 8.9810 8.9810 9.1551 9.1551 9.3514 9.3514 9.6891 9.6891 9.8459 9.8459 9.9096 9.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2456-0.3539 ( 12382 PWs) bands (ev): -21.3272 -21.3272 -21.3221 -21.3221 -21.0849 -21.0849 -21.0755 -21.0755 -8.1063 -8.1063 -8.0854 -8.0854 -7.8595 -7.8595 -7.8332 -7.8332 -7.1305 -7.1305 -7.0913 -7.0913 -6.3485 -6.3485 -6.1711 -6.1711 -6.0906 -6.0906 -6.0141 -6.0141 -5.9084 -5.9084 -5.7929 -5.7929 -5.6479 -5.6479 -5.5670 -5.5670 -5.5133 -5.5133 -5.2742 -5.2742 -4.5454 -4.5454 -4.4649 -4.4649 -4.1011 -4.1011 -4.0403 -4.0403 -1.2743 -1.2743 -1.0193 -1.0193 2.1823 2.1823 2.4339 2.4339 2.4989 2.4989 2.6217 2.6217 2.7104 2.7104 2.9209 2.9209 3.6605 3.6605 3.9913 3.9913 4.0397 4.0397 4.1041 4.1041 4.1582 4.1582 4.3279 4.3279 4.4649 4.4649 4.6241 4.6241 4.8086 4.8086 4.9379 4.9379 5.0772 5.0772 5.1169 5.1169 5.4073 5.4073 5.4642 5.4642 5.6402 5.6402 5.9720 5.9720 7.4765 7.4765 7.8109 7.8109 8.3450 8.3450 8.9605 8.9605 9.1336 9.1336 9.3163 9.3163 9.3678 9.3678 9.6201 9.6201 9.8124 9.8124 9.8360 9.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4911 0.1637 ( 12382 PWs) bands (ev): -21.3267 -21.3267 -21.3228 -21.3228 -21.0844 -21.0844 -21.0757 -21.0757 -8.1169 -8.1169 -8.0989 -8.0989 -7.8600 -7.8600 -7.8395 -7.8395 -7.1483 -7.1483 -7.0822 -7.0822 -6.3358 -6.3358 -6.1245 -6.1245 -6.0593 -6.0593 -5.9100 -5.9100 -5.8992 -5.8992 -5.8477 -5.8477 -5.7550 -5.7550 -5.6239 -5.6239 -5.5496 -5.5496 -5.1668 -5.1668 -4.5209 -4.5209 -4.5200 -4.5200 -4.0522 -4.0522 -4.0278 -4.0278 -1.2400 -1.2400 -1.0744 -1.0744 2.0796 2.0796 2.3349 2.3349 2.5318 2.5318 2.5963 2.5963 2.7256 2.7256 2.8907 2.8907 3.5375 3.5375 3.9931 3.9931 4.0357 4.0357 4.4101 4.4101 4.4236 4.4236 4.4675 4.4675 4.5633 4.5633 4.5955 4.5955 4.8724 4.8724 4.9495 4.9495 4.9538 4.9538 5.1073 5.1073 5.2692 5.2692 5.5540 5.5540 5.6311 5.6311 5.8460 5.8460 7.2327 7.2327 7.4800 7.4800 7.8587 7.8587 8.6940 8.6940 8.8433 8.8433 8.9788 8.9788 9.2405 9.2405 9.4459 9.4459 9.4750 9.4750 10.1319 10.1320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4911 0.4358 ( 12410 PWs) bands (ev): -21.3266 -21.3266 -21.3227 -21.3227 -21.0845 -21.0845 -21.0758 -21.0758 -8.1019 -8.1019 -8.0900 -8.0900 -7.8588 -7.8588 -7.8484 -7.8484 -7.1257 -7.1257 -7.0936 -7.0936 -6.3426 -6.3426 -6.1516 -6.1516 -6.0992 -6.0992 -6.0679 -6.0679 -5.9259 -5.9259 -5.8032 -5.8032 -5.6181 -5.6181 -5.5716 -5.5716 -5.5194 -5.5194 -5.2691 -5.2691 -4.5181 -4.5181 -4.4604 -4.4604 -4.0415 -4.0415 -4.0081 -4.0081 -1.1805 -1.1805 -1.0667 -1.0667 2.1699 2.1699 2.3121 2.3121 2.3958 2.3958 2.4640 2.4640 2.6037 2.6037 2.8233 2.8233 3.6695 3.6695 3.8402 3.8402 4.0385 4.0385 4.0747 4.0747 4.1747 4.1747 4.3239 4.3239 4.6731 4.6731 4.7241 4.7241 4.9568 4.9568 5.0723 5.0723 5.1684 5.1684 5.2813 5.2813 5.4143 5.4143 5.5176 5.5176 5.6462 5.6462 5.9355 5.9355 7.4154 7.4154 7.8575 7.8575 8.2579 8.2579 8.9058 8.9058 8.9912 8.9912 9.2127 9.2127 9.5088 9.5088 9.5371 9.5371 9.5546 9.5546 9.8019 9.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 12381 PWs) bands (ev): -21.3269 -21.3269 -21.3226 -21.3226 -21.0836 -21.0836 -21.0766 -21.0766 -8.1061 -8.1061 -8.0816 -8.0816 -7.8467 -7.8467 -7.8294 -7.8294 -7.1080 -7.1080 -7.0250 -7.0250 -6.5057 -6.5057 -6.2827 -6.2827 -5.9701 -5.9701 -5.9606 -5.9606 -5.8966 -5.8966 -5.8311 -5.8311 -5.7123 -5.7123 -5.6354 -5.6354 -5.5594 -5.5594 -5.2594 -5.2594 -4.5634 -4.5634 -4.3551 -4.3551 -4.0308 -4.0308 -3.9752 -3.9752 -1.2442 -1.2442 -0.9075 -0.9075 2.0749 2.0749 2.3971 2.3971 2.5182 2.5182 2.5827 2.5827 2.6881 2.6881 2.7691 2.7691 3.5517 3.5517 3.7238 3.7238 3.8863 3.8863 4.2151 4.2151 4.4071 4.4071 4.4930 4.4930 4.5490 4.5490 4.6634 4.6634 4.7619 4.7619 4.8631 4.8631 4.9856 4.9856 5.1274 5.1274 5.2657 5.2657 5.5482 5.5482 5.7287 5.7287 5.8344 5.8344 7.4753 7.4753 7.8018 7.8018 8.9593 8.9593 8.9883 8.9883 9.1188 9.1188 9.1823 9.1823 9.3187 9.3187 9.6268 9.6268 9.7703 9.7703 9.9253 9.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2721 ( 12387 PWs) bands (ev): -21.3268 -21.3268 -21.3225 -21.3225 -21.0837 -21.0837 -21.0766 -21.0766 -8.1015 -8.1015 -8.0776 -8.0776 -7.8489 -7.8489 -7.8307 -7.8307 -7.1128 -7.1128 -7.0395 -7.0395 -6.4744 -6.4744 -6.3053 -6.3053 -6.0262 -6.0262 -5.9716 -5.9716 -5.9127 -5.9127 -5.8248 -5.8248 -5.6744 -5.6744 -5.5645 -5.5645 -5.4759 -5.4759 -5.3072 -5.3072 -4.5363 -4.5363 -4.4274 -4.4274 -4.0630 -4.0630 -4.0157 -4.0157 -1.1448 -1.1448 -0.9642 -0.9642 2.1961 2.1961 2.4422 2.4422 2.5162 2.5162 2.5869 2.5869 2.7518 2.7518 2.8557 2.8557 3.6712 3.6712 3.7961 3.7961 3.9053 3.9053 4.1346 4.1346 4.2088 4.2088 4.3699 4.3699 4.5424 4.5424 4.6691 4.6691 4.7266 4.7266 4.8409 4.8409 4.9215 4.9215 5.0167 5.0167 5.2287 5.2287 5.4027 5.4027 5.5621 5.5621 5.8194 5.8194 7.6771 7.6771 7.8175 7.8175 8.9787 8.9787 9.0702 9.0702 9.2333 9.2333 9.3829 9.3829 9.4667 9.4667 9.6849 9.6849 9.8432 9.8432 9.9308 9.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2456-0.0818 ( 12366 PWs) bands (ev): -21.3265 -21.3265 -21.3229 -21.3229 -21.0834 -21.0834 -21.0767 -21.0767 -8.1089 -8.1089 -8.0841 -8.0841 -7.8625 -7.8625 -7.8405 -7.8405 -7.1101 -7.1101 -7.0249 -7.0249 -6.4965 -6.4965 -6.2870 -6.2870 -5.9859 -5.9859 -5.9367 -5.9367 -5.8814 -5.8814 -5.8055 -5.8055 -5.7045 -5.7045 -5.6396 -5.6396 -5.5343 -5.5343 -5.2621 -5.2621 -4.5536 -4.5536 -4.4111 -4.4111 -4.0167 -4.0167 -3.9848 -3.9848 -1.1911 -1.1911 -0.9228 -0.9228 2.0723 2.0723 2.4159 2.4159 2.4701 2.4701 2.6045 2.6045 2.6452 2.6452 2.8917 2.8917 3.4999 3.4999 3.8284 3.8284 3.8838 3.8838 4.2619 4.2619 4.4147 4.4147 4.4950 4.4950 4.5468 4.5468 4.6202 4.6202 4.7016 4.7016 4.8882 4.8882 4.9596 4.9596 5.0892 5.0892 5.2193 5.2193 5.3929 5.3929 5.5818 5.5818 5.8299 5.8299 7.4085 7.4085 7.7122 7.7122 8.4614 8.4614 8.8913 8.8913 8.9827 8.9827 9.2547 9.2547 9.3570 9.3570 9.6163 9.6163 9.6963 9.6963 9.9685 9.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2456 0.1903 ( 12393 PWs) bands (ev): -21.3265 -21.3265 -21.3229 -21.3229 -21.0835 -21.0835 -21.0768 -21.0768 -8.0995 -8.0995 -8.0794 -8.0794 -7.8566 -7.8566 -7.8376 -7.8376 -7.1163 -7.1163 -7.0370 -7.0370 -6.4688 -6.4688 -6.2941 -6.2941 -6.0541 -6.0541 -6.0059 -6.0059 -5.9427 -5.9427 -5.8301 -5.8301 -5.6433 -5.6433 -5.5652 -5.5652 -5.4532 -5.4532 -5.3033 -5.3033 -4.5172 -4.5172 -4.4133 -4.4133 -4.0320 -4.0320 -3.9699 -3.9699 -1.0738 -1.0738 -0.9960 -0.9960 2.0912 2.0912 2.3411 2.3411 2.3985 2.3985 2.4523 2.4523 2.7712 2.7712 2.8295 2.8295 3.5836 3.5836 3.7972 3.7972 3.9225 3.9225 4.1665 4.1665 4.2588 4.2588 4.3685 4.3685 4.5515 4.5515 4.6842 4.6842 4.8216 4.8216 4.8860 4.8860 4.9802 4.9802 5.0377 5.0377 5.2865 5.2865 5.4239 5.4239 5.6348 5.6348 5.7858 5.7858 7.8228 7.8228 7.9296 7.9296 8.9618 8.9618 9.0083 9.0083 9.0345 9.0345 9.3165 9.3165 9.4540 9.4540 9.6255 9.6255 9.8140 9.8140 9.9025 9.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2456-0.3539 ( 12380 PWs) bands (ev): -21.3265 -21.3265 -21.3229 -21.3229 -21.0835 -21.0835 -21.0768 -21.0768 -8.1046 -8.1046 -8.0794 -8.0794 -7.8658 -7.8658 -7.8355 -7.8355 -7.1147 -7.1147 -7.0388 -7.0388 -6.4640 -6.4640 -6.3118 -6.3118 -6.0269 -6.0269 -5.9801 -5.9801 -5.9141 -5.9141 -5.8068 -5.8068 -5.6542 -5.6542 -5.5681 -5.5681 -5.4569 -5.4569 -5.3006 -5.3006 -4.5234 -4.5234 -4.4586 -4.4586 -4.0533 -4.0533 -4.0107 -4.0107 -1.1293 -1.1293 -0.9360 -0.9360 2.2181 2.2181 2.3343 2.3343 2.4276 2.4276 2.6122 2.6122 2.7480 2.7480 2.9666 2.9666 3.5979 3.5979 3.8543 3.8543 3.9516 3.9516 4.0598 4.0598 4.1235 4.1235 4.3614 4.3614 4.5691 4.5691 4.6687 4.6687 4.7454 4.7454 4.8517 4.8517 4.9513 4.9513 5.0585 5.0585 5.2350 5.2350 5.3771 5.3771 5.4875 5.4875 5.7163 5.7163 7.6506 7.6506 7.8825 7.8825 8.5540 8.5540 8.9305 8.9305 9.0996 9.0996 9.3486 9.3486 9.4481 9.4481 9.6961 9.6961 9.8349 9.8349 9.9754 9.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4911 0.1637 ( 12378 PWs) bands (ev): -21.3261 -21.3261 -21.3233 -21.3233 -21.0831 -21.0831 -21.0769 -21.0769 -8.1105 -8.1105 -8.0888 -8.0888 -7.8743 -7.8743 -7.8540 -7.8540 -7.1064 -7.1064 -7.0301 -7.0301 -6.4870 -6.4870 -6.2912 -6.2912 -5.9781 -5.9781 -5.9363 -5.9363 -5.8748 -5.8748 -5.7801 -5.7801 -5.7120 -5.7120 -5.5743 -5.5743 -5.5559 -5.5559 -5.2698 -5.2698 -4.5046 -4.5046 -4.4928 -4.4928 -4.0110 -4.0110 -3.9934 -3.9934 -1.1064 -1.1064 -0.9723 -0.9723 2.0827 2.0827 2.3070 2.3070 2.4820 2.4820 2.5997 2.5997 2.7080 2.7080 3.0139 3.0139 3.6414 3.6414 3.7609 3.7609 3.8875 3.8875 4.0839 4.0839 4.4174 4.4174 4.5254 4.5254 4.5838 4.5838 4.6308 4.6308 4.6757 4.6757 4.8486 4.8486 5.0069 5.0069 5.0390 5.0390 5.2727 5.2727 5.3047 5.3047 5.5223 5.5223 5.6550 5.6550 7.3254 7.3254 7.5562 7.5562 8.1705 8.1705 8.6945 8.6945 8.9418 8.9418 9.0359 9.0359 9.3744 9.3744 9.5961 9.5961 9.7236 9.7236 10.0737 10.0737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4911 0.4358 ( 12364 PWs) bands (ev): -21.3260 -21.3260 -21.3233 -21.3233 -21.0832 -21.0832 -21.0770 -21.0770 -8.1022 -8.1022 -8.0817 -8.0817 -7.8684 -7.8684 -7.8476 -7.8476 -7.1111 -7.1111 -7.0431 -7.0431 -6.4571 -6.4571 -6.3032 -6.3032 -6.0490 -6.0490 -6.0169 -6.0169 -5.9451 -5.9451 -5.8040 -5.8040 -5.6376 -5.6376 -5.5561 -5.5561 -5.4436 -5.4436 -5.2994 -5.2994 -4.4902 -4.4902 -4.4494 -4.4494 -4.0104 -4.0104 -3.9811 -3.9811 -1.0588 -1.0588 -0.9673 -0.9673 2.1345 2.1345 2.2662 2.2662 2.3138 2.3138 2.4593 2.4593 2.7311 2.7311 2.8857 2.8857 3.6004 3.6004 3.7141 3.7141 3.9822 3.9822 4.1339 4.1339 4.2012 4.2012 4.4316 4.4316 4.6214 4.6214 4.7226 4.7226 4.8317 4.8317 4.8551 4.8551 4.9917 4.9917 5.0967 5.0967 5.2154 5.2154 5.4113 5.4113 5.5314 5.5314 5.6949 5.6949 7.7497 7.7497 8.0146 8.0146 8.4647 8.4647 8.9041 8.9041 9.1290 9.1290 9.3503 9.3503 9.5050 9.5050 9.5489 9.5489 9.6975 9.6976 9.7695 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12406 PWs) bands (ev): -21.3247 -21.3247 -21.3247 -21.3247 -21.0801 -21.0801 -21.0801 -21.0801 -8.0839 -8.0839 -8.0839 -8.0839 -7.8506 -7.8506 -7.8506 -7.8506 -7.0196 -7.0196 -7.0196 -7.0196 -6.5107 -6.5107 -6.5107 -6.5107 -5.9815 -5.9815 -5.9815 -5.9815 -5.8693 -5.8693 -5.8693 -5.8693 -5.6357 -5.6357 -5.6357 -5.6357 -5.4035 -5.4035 -5.4035 -5.4035 -4.4355 -4.4355 -4.4355 -4.4355 -3.9635 -3.9635 -3.9635 -3.9635 -0.9806 -0.9806 -0.9806 -0.9806 2.2314 2.2314 2.2314 2.2314 2.4641 2.4641 2.4641 2.4641 2.8281 2.8281 2.8281 2.8281 3.6493 3.6493 3.6493 3.6493 3.9541 3.9541 3.9541 3.9541 4.3310 4.3310 4.3310 4.3310 4.5423 4.5423 4.5423 4.5423 4.7037 4.7037 4.7037 4.7037 5.0458 5.0458 5.0458 5.0458 5.3657 5.3657 5.3657 5.3657 5.6172 5.6172 5.6172 5.6172 7.7834 7.7834 7.7834 7.7834 8.9799 8.9799 8.9799 8.9799 9.1904 9.1904 9.1904 9.1904 9.5809 9.5809 9.5809 9.5809 9.8571 9.8571 9.8572 9.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2721 ( 12398 PWs) bands (ev): -21.3247 -21.3247 -21.3247 -21.3247 -21.0802 -21.0802 -21.0802 -21.0802 -8.0887 -8.0887 -8.0832 -8.0832 -7.8460 -7.8460 -7.8394 -7.8394 -7.0412 -7.0412 -7.0384 -7.0384 -6.4971 -6.4971 -6.4763 -6.4763 -6.0042 -6.0042 -5.9931 -5.9931 -5.8936 -5.8936 -5.8743 -5.8743 -5.6229 -5.6229 -5.6186 -5.6186 -5.3639 -5.3639 -5.3543 -5.3543 -4.4667 -4.4667 -4.4640 -4.4640 -4.0064 -4.0064 -3.9926 -3.9926 -0.9488 -0.9488 -0.9404 -0.9404 2.2771 2.2771 2.2816 2.2816 2.5101 2.5101 2.5182 2.5182 2.8440 2.8440 2.8560 2.8560 3.6875 3.6875 3.7483 3.7483 3.9028 3.9028 3.9503 3.9503 4.2252 4.2252 4.2520 4.2520 4.3551 4.3551 4.3699 4.3699 4.7605 4.7605 4.7820 4.7820 5.0144 5.0144 5.0862 5.0862 5.3014 5.3014 5.3633 5.3633 5.5457 5.5457 5.5609 5.5609 7.7784 7.7784 7.8095 7.8095 8.9724 8.9724 8.9890 8.9890 9.3648 9.3648 9.3738 9.3738 9.6172 9.6172 9.6184 9.6184 9.7684 9.7684 9.7867 9.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2456-0.0818 ( 12374 PWs) bands (ev): -21.3247 -21.3247 -21.3247 -21.3247 -21.0800 -21.0800 -21.0800 -21.0800 -8.0906 -8.0906 -8.0851 -8.0851 -7.8726 -7.8726 -7.8557 -7.8557 -7.0315 -7.0315 -7.0007 -7.0007 -6.5211 -6.5211 -6.5172 -6.5172 -5.9591 -5.9591 -5.9525 -5.9525 -5.8445 -5.8445 -5.8360 -5.8360 -5.6526 -5.6526 -5.6121 -5.6121 -5.4198 -5.4198 -5.4127 -5.4127 -4.4659 -4.4659 -4.4555 -4.4555 -3.9717 -3.9717 -3.9525 -3.9525 -0.9517 -0.9517 -0.9479 -0.9479 2.1749 2.1749 2.2132 2.2132 2.5357 2.5357 2.5610 2.5610 2.8294 2.8294 2.8326 2.8326 3.6330 3.6330 3.7044 3.7044 3.8431 3.8431 3.8762 3.8762 4.3177 4.3177 4.3328 4.3328 4.4785 4.4785 4.5344 4.5344 4.6922 4.6922 4.7274 4.7274 4.9835 4.9835 5.0079 5.0079 5.3307 5.3307 5.4080 5.4080 5.5715 5.5715 5.6218 5.6218 7.6154 7.6154 7.6565 7.6565 8.8065 8.8065 8.8099 8.8099 9.2264 9.2264 9.2347 9.2347 9.5727 9.5727 9.5879 9.5879 9.7171 9.7171 9.7178 9.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2456 0.1903 ( 12386 PWs) bands (ev): -21.3246 -21.3246 -21.3246 -21.3246 -21.0801 -21.0801 -21.0801 -21.0801 -8.0859 -8.0859 -8.0856 -8.0856 -7.8557 -7.8557 -7.8444 -7.8444 -7.0556 -7.0556 -7.0275 -7.0275 -6.5027 -6.5027 -6.4578 -6.4578 -6.0514 -6.0514 -6.0052 -6.0052 -5.9212 -5.9212 -5.8857 -5.8857 -5.6005 -5.6005 -5.5902 -5.5902 -5.3485 -5.3485 -5.3474 -5.3474 -4.4460 -4.4460 -4.4418 -4.4418 -3.9876 -3.9876 -3.9531 -3.9531 -0.9328 -0.9328 -0.9266 -0.9266 2.1209 2.1209 2.1562 2.1562 2.5141 2.5141 2.5172 2.5172 2.7843 2.7843 2.8067 2.8067 3.6060 3.6060 3.6811 3.6811 3.9691 3.9691 3.9998 3.9998 4.2503 4.2503 4.2653 4.2653 4.3996 4.3996 4.4398 4.4398 4.7622 4.7622 4.7954 4.7954 5.0993 5.0993 5.1316 5.1316 5.3001 5.3001 5.3246 5.3246 5.4878 5.4878 5.4926 5.4926 8.0283 8.0283 8.0352 8.0352 9.0877 9.0877 9.0988 9.0988 9.4553 9.4553 9.4657 9.4657 9.5873 9.5873 9.5997 9.5997 9.6846 9.6846 9.6982 9.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2456-0.3539 ( 12368 PWs) bands (ev): -21.3246 -21.3246 -21.3246 -21.3246 -21.0801 -21.0801 -21.0801 -21.0801 -8.0931 -8.0931 -8.0854 -8.0854 -7.8642 -7.8642 -7.8438 -7.8438 -7.0562 -7.0562 -7.0198 -7.0198 -6.4960 -6.4960 -6.4875 -6.4875 -5.9877 -5.9877 -5.9825 -5.9825 -5.8860 -5.8860 -5.8619 -5.8619 -5.6189 -5.6189 -5.6054 -5.6054 -5.3790 -5.3790 -5.3410 -5.3410 -4.4898 -4.4898 -4.4633 -4.4633 -3.9948 -3.9948 -3.9923 -3.9923 -0.9188 -0.9188 -0.9121 -0.9121 2.2420 2.2420 2.2449 2.2449 2.4864 2.4864 2.5423 2.5423 2.8522 2.8522 2.8996 2.8996 3.5934 3.5934 3.6594 3.6594 3.8893 3.8893 4.0084 4.0084 4.2292 4.2292 4.2349 4.2349 4.3278 4.3278 4.3687 4.3687 4.7683 4.7683 4.8877 4.8877 5.0327 5.0327 5.0620 5.0620 5.2635 5.2635 5.2965 5.2965 5.4734 5.4734 5.5376 5.5376 7.7680 7.7680 7.8311 7.8311 8.8614 8.8614 8.8786 8.8786 9.1102 9.1102 9.1207 9.1207 9.7108 9.7108 9.7191 9.7191 9.9146 9.9146 9.9207 9.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4911 0.1637 ( 12380 PWs) bands (ev): -21.3247 -21.3247 -21.3247 -21.3247 -21.0800 -21.0800 -21.0800 -21.0800 -8.0923 -8.0923 -8.0923 -8.0923 -7.8769 -7.8769 -7.8769 -7.8769 -7.0124 -7.0124 -7.0124 -7.0124 -6.5262 -6.5262 -6.5262 -6.5262 -5.9364 -5.9364 -5.9364 -5.9364 -5.8089 -5.8089 -5.8089 -5.8089 -5.6155 -5.6155 -5.6155 -5.6155 -5.4434 -5.4434 -5.4434 -5.4434 -4.4785 -4.4785 -4.4785 -4.4785 -3.9645 -3.9645 -3.9645 -3.9645 -0.9187 -0.9187 -0.9187 -0.9187 2.2239 2.2239 2.2239 2.2239 2.4465 2.4465 2.4465 2.4465 2.9693 2.9693 2.9693 2.9693 3.6481 3.6481 3.6481 3.6481 3.7955 3.7955 3.7955 3.7955 4.3343 4.3343 4.3343 4.3343 4.5373 4.5373 4.5373 4.5373 4.6549 4.6549 4.6549 4.6549 4.9296 4.9296 4.9296 4.9296 5.3840 5.3840 5.3840 5.3840 5.5646 5.5646 5.5646 5.5646 7.4276 7.4276 7.4276 7.4276 8.6543 8.6543 8.6543 8.6543 9.1991 9.1991 9.1991 9.1991 9.5379 9.5379 9.5379 9.5379 10.1280 10.1281 10.1281 10.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4911 0.4358 ( 12350 PWs) bands (ev): -21.3246 -21.3246 -21.3246 -21.3246 -21.0801 -21.0801 -21.0801 -21.0801 -8.0904 -8.0904 -8.0879 -8.0879 -7.8628 -7.8628 -7.8600 -7.8600 -7.0426 -7.0426 -7.0366 -7.0366 -6.5015 -6.5015 -6.4701 -6.4701 -6.0384 -6.0384 -5.9949 -5.9949 -5.8973 -5.8973 -5.8854 -5.8854 -5.5944 -5.5944 -5.5753 -5.5753 -5.3669 -5.3669 -5.3386 -5.3386 -4.4595 -4.4595 -4.4408 -4.4408 -3.9762 -3.9762 -3.9578 -3.9578 -0.9024 -0.9024 -0.8979 -0.8979 2.1127 2.1127 2.1389 2.1389 2.4836 2.4836 2.5393 2.5393 2.7560 2.7560 2.7793 2.7793 3.5498 3.5498 3.5781 3.5781 4.0418 4.0418 4.0431 4.0431 4.2682 4.2682 4.3216 4.3216 4.3635 4.3635 4.4354 4.4354 4.8087 4.8087 4.8649 4.8649 5.0315 5.0315 5.0864 5.0864 5.2881 5.2881 5.2910 5.2910 5.4124 5.4124 5.4125 5.4125 7.9733 7.9733 8.0206 8.0206 8.8872 8.8872 8.9184 8.9184 9.4398 9.4398 9.4429 9.4429 9.6248 9.6248 9.6398 9.6398 9.8057 9.8057 9.8096 9.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7124 ev ! total energy = -473.46870258 Ry Harris-Foulkes estimate = -473.46870259 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.73927476 Ry hartree contribution = 47.78495577 Ry xc contribution = -187.18499420 Ry ewald contribution = -317.32938939 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2GexTeSex2.save init_run : 4.31s CPU 4.46s WALL ( 1 calls) electrons : 176.94s CPU 178.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.63s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 154.94s CPU 156.23s WALL ( 12 calls) sum_band : 20.11s CPU 20.32s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 1.76s CPU 1.78s WALL ( 12 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 525 calls) cegterg : 150.69s CPU 151.79s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.67s WALL ( 252 calls) addusdens : 0.93s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 85.48s CPU 86.48s WALL ( 1338 calls) s_psi : 7.66s CPU 7.61s WALL ( 1338 calls) g_psi : 0.09s CPU 0.11s WALL ( 1065 calls) cdiaghg : 44.68s CPU 44.79s WALL ( 1296 calls) cegterg:over : 6.54s CPU 6.61s WALL ( 1065 calls) cegterg:upda : 4.06s CPU 4.01s WALL ( 1065 calls) cegterg:last : 1.55s CPU 1.52s WALL ( 252 calls) cdiaghg:chol : 1.77s CPU 1.73s WALL ( 1296 calls) cdiaghg:inve : 1.33s CPU 1.37s WALL ( 1296 calls) cdiaghg:para : 3.00s CPU 3.09s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 71.14s CPU 72.13s WALL ( 1338 calls) h_psi:vnl : 14.11s CPU 14.17s WALL ( 1338 calls) add_vuspsi : 7.14s CPU 7.15s WALL ( 1338 calls) General routines calbec : 9.52s CPU 9.60s WALL ( 1590 calls) fft : 0.30s CPU 0.30s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 81.55s CPU 82.64s WALL ( 374928 calls) interpolate : 0.11s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 59.74s CPU 60.43s WALL ( 375390 calls) PWSCF : 3m11.49s CPU 3m17.39s WALL This run was terminated on: 21:53:45 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=