Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:53:23 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 101 44 12 7625 2187 311 Max 102 45 13 7632 2229 316 Sum 7275 3175 871 549325 158975 22591 bravais-lattice index = 14 lattice parameter (alat) = 13.7194 a.u. unit-cell volume = 3329.8229 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 13.719411 celldm(2)= 1.065702 celldm(3)= 1.242149 celldm(4)= -0.051464 celldm(5)= -0.211837 celldm(6)= -0.050070 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.053360 1.064366 0.000000 ) a(3) = ( -0.263132 -0.077198 1.211501 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.050133 0.220390 ) b(2) = ( 0.000000 0.939527 0.059868 ) b(3) = ( 0.000000 0.000000 0.825422 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 3 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 Br 7.00 79.90400 Br( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2751407), wk = 0.0555556 k( 3) = ( 0.0000000 0.3131755 0.0199559), wk = 0.0555556 k( 4) = ( 0.0000000 0.3131755 0.2950967), wk = 0.0555556 k( 5) = ( 0.0000000 0.3131755 -0.2551848), wk = 0.0555556 k( 6) = ( 0.2500000 0.0125332 0.0550975), wk = 0.0555556 k( 7) = ( 0.2500000 0.0125332 0.3302382), wk = 0.0555556 k( 8) = ( 0.2500000 0.0125332 -0.2200432), wk = 0.0555556 k( 9) = ( 0.2500000 0.3257088 0.0750534), wk = 0.0555556 k( 10) = ( 0.2500000 0.3257088 0.3501942), wk = 0.0555556 k( 11) = ( 0.2500000 0.3257088 -0.2000873), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3006423 0.0351415), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3006423 0.3102823), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3006423 -0.2399992), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0250664 -0.1101950), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0250664 0.1649458), wk = 0.0555556 k( 17) = ( -0.5000000 0.2881091 -0.0902390), wk = 0.0555556 k( 18) = ( -0.5000000 0.2881091 0.1849017), wk = 0.0555556 k( 19) = ( -0.5000000 0.2881091 -0.3653798), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 549325 G-vectors FFT dimensions: ( 96, 100, 120) Smooth grid: 158975 G-vectors FFT dimensions: ( 64, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 564, 132) NL pseudopotentials 1.36 Mb ( 282, 316) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7626) G-vector shells 0.06 Mb ( 7523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.54 Mb ( 564, 528) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 1.27 Mb ( 316, 2, 132) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 109.99722, renormalised to 110.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.0 secs total energy = -662.50584600 Ry Harris-Foulkes estimate = -663.02989372 Ry estimated scf accuracy < 0.69750107 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -662.61434508 Ry Harris-Foulkes estimate = -663.05148776 Ry estimated scf accuracy < 0.89089972 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -662.81430688 Ry Harris-Foulkes estimate = -662.83071017 Ry estimated scf accuracy < 0.03449990 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 2.1 total cpu time spent up to now is 116.6 secs total energy = -662.82131244 Ry Harris-Foulkes estimate = -662.82654618 Ry estimated scf accuracy < 0.01141210 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 137.4 secs total energy = -662.82350581 Ry Harris-Foulkes estimate = -662.82472655 Ry estimated scf accuracy < 0.00295024 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 157.6 secs total energy = -662.82410473 Ry Harris-Foulkes estimate = -662.82421678 Ry estimated scf accuracy < 0.00026694 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 178.7 secs total energy = -662.82416241 Ry Harris-Foulkes estimate = -662.82417164 Ry estimated scf accuracy < 0.00001968 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.2 total cpu time spent up to now is 200.6 secs total energy = -662.82416704 Ry Harris-Foulkes estimate = -662.82416875 Ry estimated scf accuracy < 0.00000372 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 221.3 secs total energy = -662.82416800 Ry Harris-Foulkes estimate = -662.82416807 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 2.6 total cpu time spent up to now is 243.9 secs total energy = -662.82416806 Ry Harris-Foulkes estimate = -662.82416807 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 265.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19877 PWs) bands (ev): -20.5646 -20.5646 -20.5643 -20.5643 -20.5507 -20.5507 -20.5501 -20.5501 -17.6026 -17.6026 -17.6003 -17.6003 -17.5900 -17.5900 -17.5899 -17.5899 -17.5598 -17.5598 -17.5574 -17.5574 -11.0734 -11.0734 -10.6243 -10.6243 -10.3663 -10.3663 -10.3309 -10.3309 -10.3086 -10.3086 -10.1777 -10.1777 -10.1435 -10.1435 -10.1326 -10.1326 -9.5611 -9.5611 -7.4479 -7.4479 -7.3176 -7.3176 -6.2747 -6.2747 -5.9963 -5.9963 -4.9334 -4.9334 -1.2181 -1.2181 -0.6322 -0.6322 -0.4425 -0.4425 -0.3294 -0.3294 -0.1724 -0.1724 0.0237 0.0237 0.1564 0.1564 0.3564 0.3564 0.5308 0.5308 0.8555 0.8555 1.0061 1.0061 1.2107 1.2107 1.3152 1.3152 1.4903 1.4903 1.5437 1.5437 1.6308 1.6308 1.6987 1.6987 1.8532 1.8532 1.9442 1.9442 1.9706 1.9706 2.1246 2.1246 2.2341 2.2341 2.3528 2.3528 2.4625 2.4625 2.5136 2.5136 2.6101 2.6101 2.7443 2.7443 2.8755 2.8755 3.0810 3.0810 3.0830 3.0830 3.1366 3.1366 4.5150 4.5150 5.2278 5.2278 5.6121 5.6121 5.9176 5.9176 5.9672 5.9672 6.6625 6.6625 7.0199 7.0199 7.2585 7.2585 7.5432 7.5432 7.6138 7.6138 7.9418 7.9418 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 1.0000 1.0000 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 0.0000 0.2751 ( 19889 PWs) bands (ev): -20.5646 -20.5646 -20.5643 -20.5643 -20.5507 -20.5507 -20.5501 -20.5501 -17.6026 -17.6026 -17.6003 -17.6003 -17.5900 -17.5900 -17.5899 -17.5899 -17.5598 -17.5598 -17.5575 -17.5575 -11.0263 -11.0263 -10.7060 -10.7060 -10.3701 -10.3701 -10.3344 -10.3344 -10.2915 -10.2915 -10.2006 -10.2006 -10.1474 -10.1474 -10.0887 -10.0887 -9.5606 -9.5606 -7.4353 -7.4353 -7.3154 -7.3154 -6.3093 -6.3093 -5.9247 -5.9247 -4.9500 -4.9500 -1.2044 -1.2044 -0.7119 -0.7119 -0.6307 -0.6307 -0.3457 -0.3457 -0.1722 -0.1722 -0.0728 -0.0728 0.1960 0.1960 0.3672 0.3672 0.5588 0.5588 0.6577 0.6577 1.0410 1.0410 1.1821 1.1821 1.3865 1.3865 1.5020 1.5020 1.6364 1.6364 1.7532 1.7532 1.8348 1.8348 1.9422 1.9422 2.0285 2.0285 2.0948 2.0948 2.1795 2.1795 2.2408 2.2408 2.3711 2.3711 2.4481 2.4481 2.5343 2.5343 2.6074 2.6074 2.7206 2.7206 2.8039 2.8039 3.0148 3.0148 3.1121 3.1121 3.2102 3.2102 4.5186 4.5186 5.1775 5.1775 5.5169 5.5169 5.7194 5.7194 6.1042 6.1042 6.4991 6.4991 6.9259 6.9259 7.2027 7.2027 7.4404 7.4404 7.6081 7.6081 7.8884 7.8884 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 1.0000 1.0000 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 0.3132 0.0200 ( 19873 PWs) bands (ev): -20.5646 -20.5646 -20.5643 -20.5643 -20.5507 -20.5507 -20.5501 -20.5501 -17.6026 -17.6026 -17.6003 -17.6003 -17.5900 -17.5900 -17.5899 -17.5899 -17.5598 -17.5598 -17.5574 -17.5574 -11.0067 -11.0067 -10.6551 -10.6551 -10.4641 -10.4641 -10.3525 -10.3525 -10.2573 -10.2573 -10.1904 -10.1904 -10.1350 -10.1350 -10.1190 -10.1190 -9.5541 -9.5541 -7.4424 -7.4424 -7.3197 -7.3197 -6.2878 -6.2878 -5.9600 -5.9600 -4.9405 -4.9405 -1.1735 -1.1735 -0.6817 -0.6817 -0.5796 -0.5796 -0.2524 -0.2524 -0.0745 -0.0745 0.1481 0.1481 0.2313 0.2313 0.5417 0.5417 0.6725 0.6725 0.8154 0.8154 1.0047 1.0047 1.1082 1.1082 1.2580 1.2580 1.4638 1.4638 1.5482 1.5482 1.6552 1.6552 1.7154 1.7154 1.8424 1.8424 1.8678 1.8678 1.9609 1.9609 2.0985 2.0985 2.2128 2.2128 2.2863 2.2863 2.3851 2.3851 2.4669 2.4669 2.5421 2.5421 2.5998 2.5998 2.7966 2.7966 2.9137 2.9137 3.0193 3.0193 3.1132 3.1132 4.5722 4.5722 5.2186 5.2186 5.6615 5.6615 5.8823 5.8823 6.1771 6.1771 6.6399 6.6399 6.9313 6.9313 7.3744 7.3744 7.5439 7.5439 7.6912 7.6912 7.9538 7.9538 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 1.0000 1.0000 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 0.3132 0.2951 ( 19887 PWs) bands (ev): -20.5646 -20.5646 -20.5643 -20.5643 -20.5507 -20.5507 -20.5501 -20.5501 -17.6026 -17.6026 -17.6003 -17.6003 -17.5900 -17.5900 -17.5899 -17.5899 -17.5598 -17.5598 -17.5575 -17.5575 -10.9637 -10.9637 -10.6939 -10.6939 -10.4761 -10.4761 -10.3674 -10.3674 -10.2962 -10.2962 -10.1994 -10.1994 -10.1077 -10.1077 -10.0829 -10.0829 -9.5583 -9.5583 -7.4268 -7.4268 -7.3076 -7.3076 -6.3137 -6.3137 -5.9109 -5.9109 -4.9538 -4.9538 -1.2117 -1.2117 -0.7368 -0.7368 -0.5488 -0.5488 -0.2729 -0.2729 -0.1471 -0.1471 -0.0527 -0.0527 0.1747 0.1747 0.4844 0.4844 0.6738 0.6738 0.7668 0.7668 0.9957 0.9957 1.2312 1.2312 1.3525 1.3525 1.4942 1.4942 1.6454 1.6454 1.7227 1.7227 1.8358 1.8358 1.9026 1.9026 1.9805 1.9805 2.0396 2.0396 2.1005 2.1005 2.1625 2.1625 2.2524 2.2524 2.3130 2.3130 2.4309 2.4309 2.5256 2.5256 2.6160 2.6160 2.7654 2.7654 3.0099 3.0099 3.0788 3.0788 3.2429 3.2429 4.6053 4.6053 5.1416 5.1416 5.5807 5.5807 5.8343 5.8343 6.1032 6.1032 6.5651 6.5651 6.9232 6.9232 7.2444 7.2444 7.4246 7.4246 7.6483 7.6483 7.9195 7.9195 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 1.0000 1.0000 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 0.3132-0.2552 ( 19894 PWs) bands (ev): -20.5646 -20.5646 -20.5643 -20.5643 -20.5507 -20.5507 -20.5501 -20.5501 -17.6026 -17.6026 -17.6003 -17.6003 -17.5900 -17.5900 -17.5899 -17.5899 -17.5598 -17.5598 -17.5575 -17.5575 -10.9678 -10.9678 -10.6842 -10.6842 -10.4702 -10.4702 -10.3723 -10.3723 -10.3066 -10.3066 -10.1965 -10.1965 -10.1154 -10.1154 -10.0790 -10.0790 -9.5521 -9.5521 -7.4277 -7.4277 -7.3124 -7.3124 -6.3121 -6.3121 -5.9078 -5.9078 -4.9534 -4.9534 -1.2354 -1.2354 -0.7274 -0.7274 -0.5024 -0.5024 -0.2394 -0.2394 -0.1389 -0.1389 0.0312 0.0312 0.1626 0.1626 0.3657 0.3657 0.6197 0.6197 0.7574 0.7574 0.9351 0.9351 1.2291 1.2291 1.3470 1.3470 1.5110 1.5110 1.5607 1.5607 1.6733 1.6733 1.7640 1.7640 1.9103 1.9103 2.0110 2.0110 2.0581 2.0581 2.1416 2.1416 2.2178 2.2178 2.3113 2.3113 2.3776 2.3776 2.4781 2.4781 2.5396 2.5396 2.6413 2.6413 2.7982 2.7982 2.9947 2.9947 3.0644 3.0644 3.2308 3.2308 4.6363 4.6363 5.0929 5.0929 5.5364 5.5364 5.8895 5.8895 6.0559 6.0559 6.5899 6.5899 6.9183 6.9183 7.1946 7.1946 7.4897 7.4897 7.5828 7.5828 7.9249 7.9249 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 1.0000 1.0000 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 = 0.2500 0.0125 0.0551 ( 19891 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -11.0086 -11.0086 -10.6830 -10.6830 -10.3899 -10.3899 -10.3471 -10.3471 -10.2610 -10.2610 -10.1846 -10.1846 -10.1580 -10.1580 -10.1456 -10.1456 -9.5526 -9.5526 -7.4490 -7.4490 -7.3301 -7.3301 -6.2418 -6.2418 -6.0192 -6.0192 -4.9172 -4.9172 -1.1390 -1.1390 -0.7136 -0.7136 -0.4958 -0.4958 -0.2881 -0.2881 -0.0749 -0.0749 0.0531 0.0531 0.1750 0.1750 0.3121 0.3121 0.5973 0.5973 0.7651 0.7651 0.9726 0.9726 1.1095 1.1095 1.3758 1.3758 1.5122 1.5122 1.6319 1.6319 1.6984 1.6984 1.7589 1.7589 1.8166 1.8166 1.9757 1.9757 2.0227 2.0227 2.1681 2.1681 2.2581 2.2581 2.3150 2.3150 2.4051 2.4051 2.5045 2.5045 2.5859 2.5859 2.7271 2.7271 2.8163 2.8163 2.9229 2.9229 3.1142 3.1142 3.1602 3.1602 4.4567 4.4567 5.2140 5.2140 5.5930 5.5930 5.7874 5.7874 6.0314 6.0314 6.6794 6.6794 6.8482 6.8482 7.3254 7.3254 7.4898 7.4898 7.7158 7.7158 7.9342 7.9342 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 1.0000 1.0000 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 = 0.2500 0.0125 0.3302 ( 19897 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5578 -17.5578 -10.9559 -10.9559 -10.7416 -10.7416 -10.4169 -10.4169 -10.3396 -10.3396 -10.2715 -10.2715 -10.2041 -10.2041 -10.1828 -10.1828 -10.0745 -10.0745 -9.5510 -9.5510 -7.4403 -7.4403 -7.3280 -7.3280 -6.2563 -6.2563 -5.9676 -5.9676 -4.9305 -4.9305 -1.1673 -1.1673 -0.7666 -0.7666 -0.5718 -0.5718 -0.3269 -0.3269 -0.2035 -0.2035 -0.0247 -0.0247 0.2264 0.2264 0.3511 0.3511 0.5587 0.5587 0.7182 0.7182 1.0200 1.0200 1.2720 1.2720 1.3989 1.3989 1.4746 1.4746 1.6280 1.6280 1.7812 1.7812 1.8851 1.8851 1.9457 1.9457 2.0008 2.0008 2.0787 2.0787 2.1710 2.1710 2.2516 2.2516 2.3359 2.3359 2.3818 2.3818 2.4582 2.4582 2.5770 2.5770 2.6641 2.6641 2.8118 2.8118 2.9701 2.9701 3.1248 3.1248 3.2251 3.2251 4.4729 4.4729 5.1298 5.1298 5.5696 5.5696 5.7404 5.7404 6.0401 6.0401 6.6010 6.6010 6.8924 6.8924 7.2646 7.2646 7.4324 7.4324 7.5980 7.5980 7.8025 7.8025 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 1.0000 1.0000 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 = 0.2500 0.0125-0.2200 ( 19902 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -10.9840 -10.9840 -10.6993 -10.6993 -10.4017 -10.4017 -10.3463 -10.3463 -10.2757 -10.2757 -10.2365 -10.2365 -10.1621 -10.1621 -10.0747 -10.0747 -9.5612 -9.5612 -7.4369 -7.4369 -7.3270 -7.3270 -6.2430 -6.2430 -5.9922 -5.9922 -4.9221 -4.9221 -1.1555 -1.1555 -0.6315 -0.6315 -0.4988 -0.4988 -0.4088 -0.4088 -0.1877 -0.1877 -0.0769 -0.0769 0.1657 0.1657 0.3316 0.3316 0.5043 0.5043 0.7304 0.7304 1.0206 1.0206 1.2749 1.2749 1.3725 1.3725 1.4640 1.4640 1.5787 1.5787 1.7797 1.7797 1.8414 1.8414 1.9230 1.9230 1.9883 1.9883 2.0581 2.0581 2.1621 2.1621 2.2337 2.2337 2.3617 2.3617 2.4197 2.4197 2.5315 2.5315 2.6427 2.6427 2.7197 2.7197 2.8022 2.8022 3.0157 3.0157 3.0687 3.0687 3.1500 3.1500 4.5079 4.5079 5.1380 5.1380 5.5375 5.5375 5.8892 5.8892 6.0019 6.0019 6.5993 6.5993 6.8885 6.8885 7.2240 7.2240 7.4460 7.4460 7.6450 7.6450 7.8841 7.8841 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 1.0000 1.0000 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 = 0.2500 0.3257 0.0751 ( 19880 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -10.9428 -10.9428 -10.6852 -10.6852 -10.4763 -10.4763 -10.3709 -10.3709 -10.2553 -10.2553 -10.2027 -10.2027 -10.1377 -10.1377 -10.1280 -10.1280 -9.5505 -9.5505 -7.4452 -7.4452 -7.3314 -7.3314 -6.2350 -6.2350 -6.0000 -6.0000 -4.9205 -4.9205 -1.1432 -1.1432 -0.6722 -0.6722 -0.4722 -0.4722 -0.1926 -0.1926 -0.0542 -0.0542 0.1214 0.1214 0.2584 0.2584 0.3747 0.3747 0.5384 0.5384 0.7231 0.7231 0.9576 0.9576 1.0770 1.0770 1.3403 1.3403 1.5051 1.5051 1.6038 1.6038 1.7211 1.7211 1.7881 1.7881 1.8866 1.8866 1.9719 1.9719 2.0524 2.0524 2.1182 2.1182 2.1545 2.1545 2.2664 2.2664 2.3954 2.3954 2.4536 2.4536 2.5238 2.5238 2.6003 2.6003 2.6825 2.6825 2.8799 2.8799 3.0559 3.0559 3.1210 3.1210 4.4607 4.4607 5.1494 5.1494 5.5231 5.5231 5.8791 5.8791 6.2172 6.2172 6.6740 6.6740 6.8691 6.8691 7.3115 7.3115 7.5049 7.5049 7.7972 7.7972 7.9877 7.9877 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 1.0000 1.0000 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 = 0.2500 0.3257 0.3502 ( 19874 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -10.8979 -10.8979 -10.7178 -10.7178 -10.4587 -10.4587 -10.4011 -10.4011 -10.3134 -10.3134 -10.2175 -10.2175 -10.1398 -10.1398 -10.0605 -10.0605 -9.5552 -9.5552 -7.4310 -7.4310 -7.3194 -7.3194 -6.2503 -6.2503 -5.9621 -5.9621 -4.9307 -4.9307 -1.1698 -1.1698 -0.7574 -0.7574 -0.4888 -0.4888 -0.2855 -0.2855 -0.1250 -0.1250 0.1241 0.1241 0.2277 0.2277 0.3506 0.3506 0.4272 0.4272 0.6909 0.6909 1.0625 1.0625 1.3145 1.3145 1.4303 1.4303 1.5279 1.5279 1.6826 1.6826 1.7749 1.7749 1.8231 1.8231 1.8854 1.8854 1.9649 1.9649 2.0129 2.0129 2.1081 2.1081 2.1974 2.1974 2.2535 2.2535 2.3156 2.3156 2.4239 2.4239 2.4955 2.4955 2.6035 2.6035 2.6866 2.6866 2.9316 2.9316 3.0994 3.0994 3.2571 3.2571 4.5379 4.5379 5.1196 5.1196 5.5827 5.5827 5.8864 5.8864 5.9838 5.9838 6.6453 6.6453 6.8913 6.8913 7.2404 7.2404 7.5049 7.5049 7.5898 7.5898 7.8612 7.8612 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 1.0000 1.0000 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 = 0.2500 0.3257-0.2001 ( 19894 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -10.9214 -10.9214 -10.6926 -10.6926 -10.4679 -10.4679 -10.3784 -10.3784 -10.2967 -10.2967 -10.2346 -10.2346 -10.1475 -10.1475 -10.0599 -10.0599 -9.5637 -9.5637 -7.4322 -7.4322 -7.3247 -7.3247 -6.2455 -6.2455 -5.9623 -5.9623 -4.9283 -4.9283 -1.1148 -1.1148 -0.6650 -0.6650 -0.5266 -0.5266 -0.3593 -0.3593 -0.1858 -0.1858 0.1767 0.1767 0.2818 0.2818 0.3993 0.3993 0.5536 0.5536 0.6821 0.6821 0.9926 0.9926 1.1563 1.1563 1.2918 1.2918 1.3811 1.3811 1.5651 1.5651 1.7042 1.7042 1.7490 1.7490 1.8357 1.8357 2.0174 2.0174 2.0534 2.0534 2.1825 2.1825 2.2261 2.2261 2.3100 2.3100 2.3627 2.3627 2.4864 2.4864 2.5666 2.5666 2.6532 2.6532 2.8052 2.8052 2.9488 2.9488 3.0659 3.0659 3.2433 3.2433 4.5521 4.5521 5.1867 5.1867 5.6126 5.6126 5.8007 5.8007 6.1137 6.1137 6.6285 6.6285 6.8948 6.8948 7.1813 7.1813 7.4030 7.4030 7.6672 7.6672 7.9142 7.9142 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 1.0000 1.0000 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 = 0.2500-0.3006 0.0351 ( 19877 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5577 -17.5577 -10.9568 -10.9568 -10.6752 -10.6752 -10.4245 -10.4245 -10.3820 -10.3820 -10.3006 -10.3006 -10.1937 -10.1937 -10.1375 -10.1375 -10.1250 -10.1250 -9.5563 -9.5563 -7.4489 -7.4489 -7.3307 -7.3307 -6.2295 -6.2295 -6.0013 -6.0013 -4.9108 -4.9108 -1.1726 -1.1726 -0.7156 -0.7156 -0.3999 -0.3999 -0.2381 -0.2381 -0.0404 -0.0404 0.1137 0.1137 0.1680 0.1680 0.3733 0.3733 0.5661 0.5661 0.8133 0.8133 1.0162 1.0162 1.2253 1.2253 1.3494 1.3494 1.4654 1.4654 1.6088 1.6088 1.6479 1.6479 1.7684 1.7684 1.8347 1.8347 1.9367 1.9367 2.0003 2.0003 2.0645 2.0645 2.1798 2.1798 2.2357 2.2357 2.3572 2.3572 2.4742 2.4742 2.5629 2.5629 2.6207 2.6207 2.7524 2.7524 2.9302 2.9302 2.9821 2.9821 3.1404 3.1404 4.4920 4.4920 5.1545 5.1545 5.5498 5.5498 5.9539 5.9539 6.0252 6.0252 6.6680 6.6680 6.9616 6.9616 7.3333 7.3333 7.4985 7.4985 7.7216 7.7216 7.9612 7.9612 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 1.0000 1.0000 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 = 0.2500-0.3006 0.3103 ( 19880 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5595 -17.5595 -17.5578 -17.5578 -10.9086 -10.9086 -10.7181 -10.7181 -10.4239 -10.4239 -10.3877 -10.3877 -10.3354 -10.3354 -10.2211 -10.2211 -10.1418 -10.1418 -10.0677 -10.0677 -9.5580 -9.5580 -7.4348 -7.4348 -7.3228 -7.3228 -6.2595 -6.2595 -5.9427 -5.9427 -4.9244 -4.9244 -1.1634 -1.1634 -0.7283 -0.7283 -0.5322 -0.5322 -0.2698 -0.2698 -0.1617 -0.1617 0.0067 0.0067 0.2177 0.2177 0.3573 0.3573 0.5779 0.5779 0.7776 0.7776 1.0135 1.0135 1.2468 1.2468 1.3767 1.3767 1.5267 1.5267 1.5714 1.5714 1.7143 1.7143 1.8255 1.8255 1.9013 1.9013 1.9595 1.9595 2.0813 2.0813 2.1390 2.1390 2.2183 2.2183 2.3160 2.3160 2.3668 2.3668 2.4568 2.4568 2.5023 2.5023 2.5929 2.5929 2.8215 2.8215 2.9719 2.9719 3.0365 3.0365 3.1494 3.1494 4.5997 4.5997 5.0969 5.0969 5.5677 5.5677 5.7523 5.7523 6.0424 6.0424 6.5874 6.5874 6.9037 6.9037 7.3036 7.3036 7.4575 7.4575 7.6237 7.6237 7.8222 7.8222 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 1.0000 1.0000 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 = 0.2500-0.3006-0.2400 ( 19864 PWs) bands (ev): -20.5647 -20.5647 -20.5641 -20.5641 -20.5508 -20.5508 -20.5500 -20.5500 -17.6030 -17.6030 -17.5998 -17.5998 -17.5917 -17.5917 -17.5883 -17.5883 -17.5594 -17.5594 -17.5577 -17.5577 -10.9312 -10.9312 -10.6901 -10.6901 -10.4383 -10.4383 -10.3809 -10.3809 -10.3108 -10.3108 -10.2416 -10.2416 -10.1338 -10.1338 -10.0624 -10.0624 -9.5773 -9.5773 -7.4359 -7.4359 -7.3193 -7.3193 -6.2427 -6.2427 -5.9639 -5.9639 -4.9200 -4.9200 -1.1477 -1.1477 -0.6431 -0.6431 -0.5635 -0.5635 -0.3167 -0.3167 -0.1580 -0.1580 -0.0278 -0.0278 0.2645 0.2645 0.3989 0.3989 0.5720 0.5720 0.7597 0.7597 1.0822 1.0822 1.2471 1.2471 1.3786 1.3786 1.4930 1.4930 1.5577 1.5577 1.6776 1.6776 1.7620 1.7620 1.8654 1.8654 1.9747 1.9747 2.0120 2.0120 2.1209 2.1209 2.1822 2.1822 2.2498 2.2498 2.3904 2.3904 2.4476 2.4476 2.5541 2.5541 2.6270 2.6270 2.8508 2.8508 2.9670 2.9670 3.0201 3.0201 3.1872 3.1872 4.5667 4.5667 5.1433 5.1433 5.5457 5.5457 5.8353 5.8353 6.1115 6.1115 6.5735 6.5735 6.9465 6.9465 7.2544 7.2544 7.4422 7.4422 7.6680 7.6680 7.9204 7.9204 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 1.0000 1.0000 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 =-0.5000-0.0251-0.1102 ( 19878 PWs) bands (ev): -20.5648 -20.5648 -20.5640 -20.5640 -20.5509 -20.5509 -20.5499 -20.5499 -17.6031 -17.6031 -17.5997 -17.5997 -17.5922 -17.5922 -17.5878 -17.5878 -17.5589 -17.5589 -17.5583 -17.5583 -10.8686 -10.8686 -10.8199 -10.8199 -10.4126 -10.4126 -10.3458 -10.3458 -10.2207 -10.2207 -10.2082 -10.2082 -10.1707 -10.1707 -10.1513 -10.1513 -9.5432 -9.5432 -7.4561 -7.4561 -7.3421 -7.3421 -6.1640 -6.1640 -6.0827 -6.0827 -4.9012 -4.9012 -1.1101 -1.1101 -0.7451 -0.7451 -0.4024 -0.4024 -0.2675 -0.2675 -0.0447 -0.0447 0.1080 0.1080 0.1136 0.1136 0.3734 0.3734 0.4118 0.4118 0.6027 0.6027 1.1785 1.1785 1.1855 1.1855 1.3288 1.3288 1.5640 1.5640 1.6253 1.6253 1.7359 1.7359 1.8363 1.8363 1.9118 1.9118 2.0253 2.0253 2.0296 2.0296 2.1566 2.1566 2.2376 2.2376 2.2917 2.2917 2.3432 2.3432 2.3787 2.3787 2.5490 2.5490 2.6889 2.6889 2.6920 2.6920 2.9293 2.9293 3.1477 3.1477 3.2579 3.2579 4.3573 4.3573 5.1255 5.1255 5.5491 5.5491 5.7017 5.7017 6.1294 6.1294 6.6938 6.6938 6.7967 6.7967 7.3735 7.3735 7.4816 7.4816 7.6585 7.6585 7.9557 7.9557 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 1.0000 1.0000 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 =-0.5000-0.0251 0.1649 ( 19887 PWs) bands (ev): -20.5648 -20.5648 -20.5640 -20.5640 -20.5509 -20.5509 -20.5499 -20.5499 -17.6032 -17.6032 -17.5997 -17.5997 -17.5922 -17.5922 -17.5878 -17.5878 -17.5589 -17.5589 -17.5583 -17.5583 -10.8509 -10.8509 -10.8123 -10.8123 -10.4163 -10.4163 -10.3524 -10.3524 -10.2915 -10.2915 -10.2225 -10.2225 -10.1871 -10.1871 -10.0665 -10.0665 -9.5548 -9.5548 -7.4400 -7.4400 -7.3382 -7.3382 -6.1598 -6.1598 -6.0675 -6.0675 -4.9032 -4.9032 -1.0877 -1.0877 -0.7030 -0.7030 -0.5293 -0.5293 -0.4256 -0.4256 -0.1235 -0.1235 0.0383 0.0383 0.1624 0.1624 0.3433 0.3433 0.5829 0.5829 0.6536 0.6536 1.1063 1.1063 1.3028 1.3028 1.3695 1.3695 1.4775 1.4775 1.5623 1.5623 1.6599 1.6599 1.8543 1.8543 1.9102 1.9102 1.9678 1.9678 2.0716 2.0716 2.1874 2.1874 2.2554 2.2554 2.3246 2.3246 2.4218 2.4218 2.5134 2.5134 2.5752 2.5752 2.7105 2.7105 2.8104 2.8104 2.9454 2.9454 3.0239 3.0239 3.1773 3.1773 4.4570 4.4570 5.1567 5.1567 5.6043 5.6043 5.7831 5.7831 6.0351 6.0351 6.6534 6.6534 6.8675 6.8675 7.3015 7.3015 7.4607 7.4607 7.6106 7.6106 7.7693 7.7693 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 1.0000 1.0000 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 =-0.5000 0.2881-0.0902 ( 19857 PWs) bands (ev): -20.5648 -20.5648 -20.5640 -20.5640 -20.5508 -20.5508 -20.5499 -20.5499 -17.6031 -17.6031 -17.5997 -17.5997 -17.5922 -17.5922 -17.5878 -17.5878 -17.5589 -17.5589 -17.5582 -17.5582 -10.8298 -10.8298 -10.7835 -10.7835 -10.4323 -10.4323 -10.3840 -10.3840 -10.2814 -10.2814 -10.2265 -10.2265 -10.1432 -10.1432 -10.1359 -10.1359 -9.5495 -9.5495 -7.4523 -7.4523 -7.3424 -7.3424 -6.1292 -6.1292 -6.0888 -6.0888 -4.8909 -4.8909 -1.1073 -1.1073 -0.6715 -0.6715 -0.3822 -0.3822 -0.2342 -0.2342 0.0052 0.0052 0.0916 0.0916 0.1547 0.1547 0.3070 0.3070 0.5047 0.5047 0.6670 0.6670 0.9806 0.9806 1.2839 1.2839 1.3843 1.3843 1.4966 1.4966 1.6309 1.6309 1.7426 1.7426 1.8311 1.8311 1.8821 1.8821 1.9996 1.9996 2.0135 2.0135 2.0777 2.0777 2.1657 2.1657 2.2654 2.2654 2.3576 2.3576 2.4207 2.4207 2.4877 2.4877 2.5903 2.5903 2.7304 2.7304 2.8525 2.8525 3.0585 3.0585 3.1627 3.1627 4.3628 4.3628 5.1277 5.1277 5.5175 5.5175 5.9162 5.9162 5.9722 5.9722 6.7173 6.7173 6.8673 6.8673 7.3015 7.3015 7.5002 7.5002 7.7068 7.7068 8.0280 8.0280 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 1.0000 1.0000 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 =-0.5000 0.2881 0.1849 ( 19858 PWs) bands (ev): -20.5648 -20.5648 -20.5640 -20.5640 -20.5508 -20.5508 -20.5499 -20.5499 -17.6031 -17.6031 -17.5997 -17.5997 -17.5922 -17.5922 -17.5878 -17.5878 -17.5589 -17.5589 -17.5582 -17.5582 -10.8194 -10.8194 -10.7701 -10.7701 -10.4221 -10.4221 -10.3847 -10.3847 -10.3225 -10.3225 -10.2860 -10.2860 -10.1468 -10.1468 -10.0558 -10.0558 -9.5756 -9.5756 -7.4373 -7.4373 -7.3310 -7.3310 -6.1394 -6.1394 -6.0571 -6.0571 -4.8974 -4.8974 -1.0984 -1.0984 -0.6645 -0.6645 -0.5021 -0.5021 -0.3851 -0.3851 -0.0707 -0.0707 0.0796 0.0796 0.2133 0.2133 0.3514 0.3514 0.5903 0.5903 0.7736 0.7736 1.0413 1.0413 1.1837 1.1837 1.2812 1.2812 1.4292 1.4292 1.5336 1.5336 1.6755 1.6755 1.8822 1.8822 1.9381 1.9381 2.0031 2.0031 2.0598 2.0598 2.1439 2.1439 2.2198 2.2198 2.2777 2.2777 2.3613 2.3613 2.4272 2.4272 2.5435 2.5435 2.6708 2.6708 2.7791 2.7791 2.8809 2.8809 3.0384 3.0384 3.1541 3.1541 4.4768 4.4768 5.1518 5.1518 5.5569 5.5569 5.8468 5.8468 6.0173 6.0173 6.6252 6.6252 6.9184 6.9184 7.3046 7.3046 7.4324 7.4324 7.6850 7.6850 7.8535 7.8535 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 1.0000 1.0000 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 =-0.5000 0.2881-0.3654 ( 19853 PWs) bands (ev): -20.5648 -20.5648 -20.5640 -20.5640 -20.5509 -20.5509 -20.5499 -20.5499 -17.6031 -17.6031 -17.5997 -17.5997 -17.5922 -17.5922 -17.5878 -17.5878 -17.5589 -17.5589 -17.5583 -17.5583 -10.8059 -10.8059 -10.7826 -10.7826 -10.4372 -10.4372 -10.3867 -10.3867 -10.3046 -10.3046 -10.2858 -10.2858 -10.1467 -10.1467 -10.0595 -10.0595 -9.5719 -9.5719 -7.4405 -7.4405 -7.3354 -7.3354 -6.1417 -6.1417 -6.0467 -6.0467 -4.8996 -4.8996 -1.1029 -1.1029 -0.6670 -0.6670 -0.4644 -0.4644 -0.3230 -0.3230 -0.0546 -0.0546 0.0374 0.0374 0.2052 0.2052 0.3117 0.3117 0.5561 0.5561 0.6961 0.6961 1.0118 1.0118 1.2547 1.2547 1.3443 1.3443 1.4748 1.4748 1.5218 1.5218 1.6576 1.6576 1.7536 1.7536 1.8697 1.8697 1.9646 1.9646 2.0172 2.0172 2.1560 2.1560 2.2156 2.2156 2.3263 2.3263 2.3932 2.3932 2.5343 2.5343 2.5489 2.5489 2.6804 2.6804 2.8360 2.8360 2.9266 2.9266 3.0192 3.0192 3.1812 3.1812 4.4992 4.4992 5.0949 5.0949 5.4517 5.4517 5.8605 5.8605 6.1010 6.1010 6.6624 6.6624 6.9069 6.9069 7.2421 7.2421 7.4526 7.4526 7.6977 7.6977 7.8475 7.8475 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 1.0000 1.0000 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 the Fermi energy is 3.5791 ev ! total energy = -662.82416807 Ry Harris-Foulkes estimate = -662.82416807 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.50717259 Ry hartree contribution = 167.97986135 Ry xc contribution = -200.13853812 Ry ewald contribution = -384.15831871 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BixTeBr2x2.save init_run : 7.33s CPU 7.59s WALL ( 1 calls) electrons : 249.66s CPU 254.24s WALL ( 1 calls) Called by init_run: wfcinit : 6.02s CPU 6.09s WALL ( 1 calls) potinit : 0.24s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 209.13s CPU 210.57s WALL ( 12 calls) sum_band : 36.77s CPU 38.41s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.25s CPU 0.25s WALL ( 12 calls) newd : 3.34s CPU 4.90s WALL ( 12 calls) mix_rho : 0.19s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.39s WALL ( 475 calls) cegterg : 204.12s CPU 205.40s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.94s WALL ( 228 calls) addusdens : 2.82s CPU 4.22s WALL ( 12 calls) Called by *egterg: h_psi : 154.88s CPU 156.08s WALL ( 737 calls) s_psi : 6.61s CPU 6.63s WALL ( 737 calls) g_psi : 0.22s CPU 0.16s WALL ( 490 calls) cdiaghg : 29.45s CPU 29.52s WALL ( 699 calls) cegterg:over : 6.90s CPU 6.89s WALL ( 490 calls) cegterg:upda : 4.38s CPU 4.43s WALL ( 490 calls) cegterg:last : 2.31s CPU 2.29s WALL ( 228 calls) cdiaghg:chol : 0.86s CPU 0.90s WALL ( 699 calls) cdiaghg:inve : 0.62s CPU 0.64s WALL ( 699 calls) cdiaghg:para : 1.70s CPU 1.64s WALL ( 1398 calls) Called by h_psi: h_psi:vloc : 140.01s CPU 141.30s WALL ( 737 calls) h_psi:vnl : 14.50s CPU 14.44s WALL ( 737 calls) add_vuspsi : 6.96s CPU 6.93s WALL ( 737 calls) General routines calbec : 10.45s CPU 10.44s WALL ( 965 calls) fft : 0.89s CPU 0.88s WALL ( 366 calls) ffts : 0.10s CPU 0.11s WALL ( 96 calls) fftw : 160.52s CPU 162.10s WALL ( 364924 calls) interpolate : 0.30s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 103.05s CPU 104.10s WALL ( 365386 calls) PWSCF : 4m32.72s CPU 4m41.50s WALL This run was terminated on: 1:58: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=