Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:22:19 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 208 49 14 37770 4368 656 Max 209 50 15 37779 4400 666 Sum 7505 1785 509 1359891 157873 23791 bravais-lattice index = 14 lattice parameter (alat) = 8.4703 a.u. unit-cell volume = 4986.4195 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.470319 celldm(2)= 2.058028 celldm(3)= 3.986926 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.058028 0.000000 ) a(3) = ( 0.000000 0.000000 3.986926 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.485902 -0.000000 ) b(3) = ( 0.000000 0.000000 0.250820 ) PseudoPot. # 1 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. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0290141 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9934632 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0290141 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.9934632 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0290141 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.9934632 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0290141 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9934632 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.0836066), wk = 0.0555556 k( 3) = ( 0.0000000 0.1619673 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1619673 0.0836066), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0836066), wk = 0.1111111 k( 7) = ( 0.2500000 0.1619673 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1619673 0.0836066), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0836066), wk = 0.0555556 k( 11) = ( -0.5000000 0.1619673 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1619673 0.0836066), wk = 0.1111111 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 = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 1359891 G-vectors FFT dimensions: ( 72, 144, 288) Smooth grid: 157873 G-vectors FFT dimensions: ( 36, 72, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.10 Mb ( 1120, 240) NL pseudopotentials 4.99 Mb ( 560, 584) Each V/rho on FFT grid 1.27 Mb ( 82944) Each G-vector array 0.29 Mb ( 37774) G-vector shells 0.14 Mb ( 18794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.41 Mb ( 1120, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 4.28 Mb ( 584, 2, 240) Arrays for rho mixing 10.12 Mb ( 82944, 8) Initial potential from superposition of free atoms starting charge 199.84733, renormalised to 200.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 4.2 total cpu time spent up to now is 110.6 secs total energy = -1156.22419538 Ry Harris-Foulkes estimate = -1156.57697734 Ry estimated scf accuracy < 0.67209888 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 6.4 total cpu time spent up to now is 163.9 secs total energy = -1156.35366841 Ry Harris-Foulkes estimate = -1156.51392907 Ry estimated scf accuracy < 0.27958427 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 4.7 total cpu time spent up to now is 208.5 secs total energy = -1156.42150262 Ry Harris-Foulkes estimate = -1156.44328930 Ry estimated scf accuracy < 0.04578202 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 7.0 total cpu time spent up to now is 261.1 secs total energy = -1156.43456846 Ry Harris-Foulkes estimate = -1156.43789340 Ry estimated scf accuracy < 0.01039440 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 6.2 total cpu time spent up to now is 308.2 secs total energy = -1156.43640745 Ry Harris-Foulkes estimate = -1156.43653332 Ry estimated scf accuracy < 0.00037214 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.86E-07, avg # of iterations = 5.4 total cpu time spent up to now is 365.3 secs total energy = -1156.43656558 Ry Harris-Foulkes estimate = -1156.43658389 Ry estimated scf accuracy < 0.00006311 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 2.8 total cpu time spent up to now is 406.4 secs total energy = -1156.43658048 Ry Harris-Foulkes estimate = -1156.43658627 Ry estimated scf accuracy < 0.00001598 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 2.6 total cpu time spent up to now is 443.4 secs total energy = -1156.43658416 Ry Harris-Foulkes estimate = -1156.43658466 Ry estimated scf accuracy < 0.00000154 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 488.4 secs total energy = -1156.43658469 Ry Harris-Foulkes estimate = -1156.43658482 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.8 total cpu time spent up to now is 527.0 secs total energy = -1156.43658479 Ry Harris-Foulkes estimate = -1156.43658479 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 573.3 secs total energy = -1156.43658480 Ry Harris-Foulkes estimate = -1156.43658480 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 612.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19665 PWs) bands (ev): -20.1237 -20.1237 -20.1235 -20.1235 -20.1186 -20.1186 -20.1185 -20.1185 -19.9508 -19.9508 -19.9506 -19.9506 -19.9427 -19.9427 -19.9426 -19.9426 -6.9267 -6.9267 -6.9157 -6.9157 -6.8772 -6.8772 -6.8538 -6.8538 -6.7800 -6.7800 -6.7606 -6.7606 -6.6380 -6.6380 -6.6078 -6.6078 -5.5995 -5.5995 -5.5754 -5.5754 -5.4918 -5.4918 -5.4706 -5.4706 -5.4593 -5.4593 -5.4392 -5.4392 -5.2507 -5.2507 -5.1692 -5.1692 -5.0152 -5.0152 -4.9423 -4.9423 -4.9404 -4.9404 -4.8071 -4.8071 -4.7352 -4.7352 -4.6295 -4.6295 -4.5939 -4.5939 -4.5877 -4.5877 -4.5562 -4.5562 -4.5481 -4.5481 -4.5342 -4.5342 -4.3750 -4.3750 -4.3193 -4.3193 -4.2353 -4.2353 -4.0275 -4.0275 -3.9246 -3.9246 -3.9003 -3.9003 -3.7574 -3.7574 -3.6021 -3.6021 -3.5970 -3.5970 -1.5365 -1.5365 -1.5336 -1.5336 -1.5308 -1.5308 -1.5307 -1.5307 -1.3933 -1.3933 -1.3859 -1.3859 -1.3820 -1.3820 -1.3650 -1.3650 -0.9008 -0.9008 -0.9003 -0.9003 -0.8964 -0.8964 -0.8908 -0.8908 -0.7674 -0.7674 -0.7642 -0.7642 -0.7596 -0.7596 -0.7426 -0.7426 -0.7170 -0.7170 -0.6995 -0.6995 -0.6972 -0.6972 -0.6832 -0.6832 2.9589 2.9589 3.0116 3.0116 3.1544 3.1544 3.3320 3.3320 4.1154 4.1154 4.2285 4.2285 4.4103 4.4103 4.5661 4.5661 4.6485 4.6485 4.9862 4.9862 5.0207 5.0207 5.0517 5.0517 5.0968 5.0968 5.1409 5.1409 5.1835 5.1835 5.3287 5.3287 5.4564 5.4564 5.5489 5.5489 5.6238 5.6238 5.6240 5.6240 5.6412 5.6412 5.6721 5.6721 5.7116 5.7116 5.7512 5.7512 5.7933 5.7933 5.8189 5.8189 5.8651 5.8651 6.0618 6.0618 6.1246 6.1246 6.1869 6.1869 6.2314 6.2314 6.3428 6.3428 6.4185 6.4185 6.4840 6.4840 6.6988 6.6988 6.8030 6.8030 8.4063 8.4063 8.6310 8.6310 8.9806 8.9806 8.9831 8.9831 9.0821 9.0821 9.1286 9.1286 9.5608 9.5608 9.7646 9.7646 9.9445 9.9445 10.3534 10.3534 10.4039 10.4040 10.6160 10.6160 10.7696 10.7696 10.8958 10.8958 10.9001 10.9002 10.9423 10.9423 10.9646 10.9646 10.9821 10.9822 11.1131 11.1135 11.2205 11.2387 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0836 ( 19718 PWs) bands (ev): -20.1236 -20.1236 -20.1235 -20.1235 -20.1186 -20.1186 -20.1185 -20.1185 -19.9508 -19.9508 -19.9507 -19.9507 -19.9427 -19.9427 -19.9427 -19.9427 -6.9240 -6.9240 -6.9185 -6.9185 -6.8718 -6.8718 -6.8601 -6.8601 -6.7755 -6.7755 -6.7659 -6.7659 -6.6295 -6.6295 -6.6145 -6.6145 -5.5956 -5.5956 -5.5842 -5.5842 -5.4850 -5.4850 -5.4746 -5.4746 -5.4524 -5.4524 -5.4393 -5.4393 -5.2356 -5.2356 -5.1949 -5.1949 -4.9968 -4.9968 -4.9647 -4.9647 -4.9218 -4.9218 -4.8627 -4.8627 -4.7005 -4.7005 -4.6608 -4.6608 -4.5719 -4.5719 -4.5505 -4.5505 -4.5430 -4.5430 -4.5301 -4.5301 -4.5046 -4.5046 -4.3963 -4.3963 -4.3616 -4.3616 -4.2859 -4.2859 -3.9926 -3.9926 -3.9431 -3.9431 -3.8510 -3.8510 -3.7829 -3.7829 -3.6022 -3.6022 -3.5990 -3.5990 -1.5354 -1.5354 -1.5331 -1.5331 -1.5322 -1.5322 -1.5310 -1.5310 -1.3927 -1.3927 -1.3901 -1.3901 -1.3753 -1.3753 -1.3680 -1.3680 -0.9015 -0.9015 -0.9008 -0.9008 -0.8945 -0.8945 -0.8918 -0.8918 -0.7684 -0.7684 -0.7680 -0.7680 -0.7517 -0.7517 -0.7446 -0.7446 -0.7140 -0.7140 -0.7063 -0.7063 -0.6916 -0.6916 -0.6859 -0.6859 2.9623 2.9623 2.9894 2.9894 3.2038 3.2038 3.2914 3.2914 4.1567 4.1567 4.2720 4.2720 4.3454 4.3454 4.5476 4.5476 4.7055 4.7055 4.8701 4.8701 5.0312 5.0312 5.0486 5.0486 5.1039 5.1039 5.1251 5.1251 5.2287 5.2287 5.3305 5.3305 5.4392 5.4392 5.5403 5.5403 5.5803 5.5803 5.6060 5.6060 5.6692 5.6692 5.6883 5.6883 5.7150 5.7150 5.7288 5.7288 5.7988 5.7988 5.8986 5.8986 5.9917 5.9917 6.0324 6.0324 6.0692 6.0692 6.2121 6.2121 6.2749 6.2749 6.3302 6.3302 6.3839 6.3839 6.5645 6.5645 6.6137 6.6137 6.6874 6.6874 8.5516 8.5516 8.6562 8.6562 8.9036 8.9036 8.9444 8.9444 9.0715 9.0715 9.1392 9.1392 9.6161 9.6161 9.8182 9.8182 9.9659 9.9659 10.2111 10.2111 10.4734 10.4734 10.5541 10.5541 10.6150 10.6150 10.6969 10.6969 10.8868 10.8868 10.9039 10.9040 11.0259 11.0259 11.1497 11.1498 11.1799 11.1799 11.2113 11.2117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1620-0.0000 ( 19744 PWs) bands (ev): -20.1227 -20.1227 -20.1226 -20.1226 -20.1195 -20.1195 -20.1195 -20.1195 -19.9488 -19.9488 -19.9486 -19.9486 -19.9448 -19.9448 -19.9446 -19.9446 -6.9133 -6.9133 -6.9066 -6.9066 -6.8826 -6.8826 -6.8693 -6.8693 -6.7423 -6.7423 -6.7298 -6.7298 -6.6729 -6.6729 -6.6505 -6.6505 -5.5851 -5.5851 -5.5690 -5.5690 -5.5245 -5.5245 -5.5097 -5.5097 -5.4168 -5.4168 -5.3781 -5.3781 -5.2769 -5.2769 -5.2177 -5.2177 -5.0223 -5.0223 -4.9810 -4.9810 -4.9280 -4.9280 -4.8902 -4.8902 -4.7207 -4.7207 -4.7074 -4.7074 -4.6109 -4.6109 -4.5688 -4.5688 -4.5474 -4.5474 -4.5238 -4.5238 -4.3889 -4.3889 -4.3162 -4.3162 -4.2222 -4.2222 -4.0882 -4.0882 -4.0450 -4.0450 -3.9557 -3.9557 -3.9369 -3.9369 -3.7818 -3.7818 -3.7107 -3.7107 -3.6616 -3.6616 -1.5389 -1.5389 -1.5365 -1.5365 -1.5339 -1.5339 -1.5303 -1.5303 -1.3888 -1.3888 -1.3862 -1.3862 -1.3833 -1.3833 -1.3720 -1.3720 -0.9033 -0.9033 -0.9012 -0.9012 -0.8995 -0.8995 -0.8964 -0.8964 -0.7682 -0.7682 -0.7654 -0.7654 -0.7570 -0.7570 -0.7439 -0.7439 -0.7154 -0.7154 -0.7045 -0.7045 -0.6962 -0.6962 -0.6883 -0.6883 3.0229 3.0229 3.1390 3.1390 3.1839 3.1839 3.3389 3.3389 4.0679 4.0679 4.3298 4.3298 4.4876 4.4876 4.6388 4.6388 4.7102 4.7102 4.7932 4.7932 4.9380 4.9380 5.0199 5.0199 5.0370 5.0370 5.0568 5.0568 5.0917 5.0917 5.1679 5.1679 5.3120 5.3120 5.4382 5.4382 5.4840 5.4840 5.6713 5.6713 5.7208 5.7208 5.7664 5.7664 5.7990 5.7990 5.8515 5.8515 5.8787 5.8787 5.9572 5.9572 6.0620 6.0620 6.0950 6.0950 6.1249 6.1249 6.1938 6.1938 6.2045 6.2045 6.2740 6.2740 6.3449 6.3449 6.4697 6.4697 6.5246 6.5246 6.5638 6.5638 8.8367 8.8367 8.9552 8.9552 8.9894 8.9894 9.1417 9.1417 9.1782 9.1782 9.4921 9.4921 9.5475 9.5475 9.6778 9.6778 9.8431 9.8431 10.3807 10.3807 10.3878 10.3878 10.5452 10.5452 10.6426 10.6426 10.6639 10.6639 10.8463 10.8463 10.8811 10.8811 10.8956 10.8956 10.9738 10.9738 11.0810 11.0812 11.1016 11.1016 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1620 0.0836 ( 19752 PWs) bands (ev): -20.1227 -20.1227 -20.1226 -20.1226 -20.1195 -20.1195 -20.1195 -20.1195 -19.9488 -19.9488 -19.9487 -19.9487 -19.9447 -19.9447 -19.9447 -19.9447 -6.9114 -6.9114 -6.9079 -6.9079 -6.8799 -6.8799 -6.8731 -6.8731 -6.7394 -6.7394 -6.7332 -6.7332 -6.6668 -6.6668 -6.6557 -6.6557 -5.5815 -5.5815 -5.5732 -5.5732 -5.5241 -5.5241 -5.5163 -5.5163 -5.4001 -5.4001 -5.3793 -5.3793 -5.2686 -5.2686 -5.2375 -5.2375 -5.0073 -5.0073 -4.9721 -4.9721 -4.9485 -4.9485 -4.9119 -4.9119 -4.7123 -4.7123 -4.7058 -4.7058 -4.6009 -4.6009 -4.5814 -4.5814 -4.5104 -4.5104 -4.5039 -4.5039 -4.3951 -4.3951 -4.3585 -4.3585 -4.2046 -4.2046 -4.1455 -4.1455 -4.0167 -4.0167 -3.9738 -3.9738 -3.8777 -3.8777 -3.8082 -3.8082 -3.6971 -3.6971 -3.6729 -3.6729 -1.5381 -1.5381 -1.5368 -1.5368 -1.5333 -1.5333 -1.5314 -1.5314 -1.3888 -1.3888 -1.3877 -1.3877 -1.3795 -1.3795 -1.3743 -1.3743 -0.9030 -0.9030 -0.9018 -0.9018 -0.8987 -0.8987 -0.8971 -0.8971 -0.7672 -0.7672 -0.7630 -0.7630 -0.7567 -0.7567 -0.7482 -0.7482 -0.7127 -0.7127 -0.7075 -0.7075 -0.6937 -0.6937 -0.6899 -0.6899 3.0412 3.0412 3.0916 3.0916 3.2366 3.2366 3.3066 3.3066 4.1289 4.1289 4.2573 4.2573 4.5210 4.5210 4.6137 4.6137 4.7060 4.7060 4.7902 4.7902 4.9725 4.9725 5.0100 5.0100 5.0401 5.0401 5.0558 5.0558 5.0979 5.0979 5.1175 5.1175 5.3766 5.3766 5.4026 5.4026 5.5215 5.5215 5.6872 5.6872 5.7348 5.7348 5.7549 5.7549 5.8100 5.8100 5.8500 5.8500 5.8887 5.8887 5.9654 5.9654 6.0087 6.0087 6.0812 6.0812 6.1212 6.1212 6.1632 6.1632 6.2264 6.2264 6.2949 6.2949 6.3169 6.3169 6.3726 6.3726 6.5854 6.5854 6.6027 6.6027 8.8608 8.8608 8.9148 8.9148 9.0407 9.0407 9.1335 9.1335 9.2112 9.2112 9.3422 9.3422 9.6819 9.6819 9.7204 9.7204 9.8757 9.8757 10.1249 10.1249 10.4700 10.4700 10.5102 10.5102 10.6831 10.6831 10.7817 10.7817 10.8429 10.8429 10.8807 10.8807 10.9123 10.9123 10.9435 10.9435 11.0139 11.0139 11.0877 11.0881 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19713 PWs) bands (ev): -20.1150 -20.1150 -20.1149 -20.1149 -20.1114 -20.1114 -20.1114 -20.1114 -19.9426 -19.9426 -19.9424 -19.9424 -19.9350 -19.9350 -19.9350 -19.9350 -6.9318 -6.9318 -6.9285 -6.9285 -6.8710 -6.8710 -6.8687 -6.8687 -6.7401 -6.7401 -6.7320 -6.7320 -6.7040 -6.7040 -6.6962 -6.6962 -5.5579 -5.5579 -5.5341 -5.5341 -5.4787 -5.4787 -5.4608 -5.4608 -5.4019 -5.4019 -5.3531 -5.3531 -5.2816 -5.2816 -5.2625 -5.2625 -5.1922 -5.1922 -5.1234 -5.1234 -4.9695 -4.9695 -4.8786 -4.8786 -4.7371 -4.7371 -4.7293 -4.7293 -4.6728 -4.6728 -4.6092 -4.6092 -4.5351 -4.5351 -4.4665 -4.4665 -4.4386 -4.4386 -4.2996 -4.2996 -4.1427 -4.1427 -4.0704 -4.0704 -4.0006 -4.0006 -3.9755 -3.9755 -3.9036 -3.9036 -3.8718 -3.8718 -3.8318 -3.8318 -3.8123 -3.8123 -1.5258 -1.5258 -1.5190 -1.5190 -1.4635 -1.4635 -1.4556 -1.4556 -1.3953 -1.3953 -1.3913 -1.3913 -1.3527 -1.3527 -1.3490 -1.3490 -0.8837 -0.8837 -0.8769 -0.8769 -0.8313 -0.8313 -0.8279 -0.8279 -0.7607 -0.7607 -0.7584 -0.7584 -0.7540 -0.7540 -0.7404 -0.7404 -0.7024 -0.7024 -0.6942 -0.6942 -0.6461 -0.6461 -0.6423 -0.6423 2.8539 2.8539 2.8840 2.8840 3.0152 3.0152 3.0592 3.0592 4.1502 4.1502 4.1962 4.1962 4.2580 4.2580 4.2970 4.2970 4.5215 4.5215 4.6169 4.6169 4.7887 4.7887 4.9517 4.9517 4.9833 4.9833 5.0927 5.0927 5.1078 5.1078 5.1625 5.1625 5.2411 5.2411 5.2782 5.2782 5.3260 5.3260 5.3448 5.3448 5.4123 5.4123 5.4663 5.4663 5.5432 5.5432 5.5746 5.5746 5.6361 5.6361 5.7458 5.7458 5.7970 5.7970 5.8465 5.8465 5.8588 5.8588 5.9374 5.9374 6.0068 6.0068 6.0954 6.0954 6.2064 6.2064 6.2596 6.2596 6.3244 6.3244 6.5598 6.5598 9.5558 9.5558 9.7324 9.7324 9.7630 9.7630 9.8170 9.8170 9.8484 9.8484 9.8851 9.8851 10.0136 10.0136 10.0364 10.0364 10.2640 10.2640 10.2941 10.2941 10.5234 10.5234 10.6459 10.6459 10.8014 10.8014 10.8216 10.8216 10.8684 10.8684 10.9281 10.9281 11.0272 11.0273 11.0752 11.0752 11.3852 11.3853 11.4401 11.4404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0836 ( 19732 PWs) bands (ev): -20.1150 -20.1150 -20.1150 -20.1150 -20.1114 -20.1114 -20.1114 -20.1114 -19.9425 -19.9425 -19.9424 -19.9424 -19.9350 -19.9350 -19.9350 -19.9350 -6.9315 -6.9315 -6.9288 -6.9288 -6.8708 -6.8708 -6.8690 -6.8690 -6.7395 -6.7395 -6.7324 -6.7324 -6.7024 -6.7024 -6.6981 -6.6981 -5.5604 -5.5604 -5.5327 -5.5327 -5.4784 -5.4784 -5.4607 -5.4607 -5.4009 -5.4009 -5.3511 -5.3511 -5.2872 -5.2872 -5.2602 -5.2602 -5.1826 -5.1826 -5.1327 -5.1327 -4.9615 -4.9615 -4.8923 -4.8923 -4.7437 -4.7437 -4.7259 -4.7259 -4.6559 -4.6559 -4.6133 -4.6133 -4.5302 -4.5302 -4.4658 -4.4658 -4.4447 -4.4447 -4.3085 -4.3085 -4.1270 -4.1270 -4.0873 -4.0873 -3.9837 -3.9837 -3.9693 -3.9693 -3.9279 -3.9279 -3.8644 -3.8644 -3.8331 -3.8331 -3.8095 -3.8095 -1.5258 -1.5258 -1.5189 -1.5189 -1.4627 -1.4627 -1.4565 -1.4565 -1.3948 -1.3948 -1.3918 -1.3918 -1.3517 -1.3517 -1.3498 -1.3498 -0.8834 -0.8834 -0.8774 -0.8774 -0.8307 -0.8307 -0.8285 -0.8285 -0.7631 -0.7631 -0.7559 -0.7559 -0.7522 -0.7522 -0.7420 -0.7420 -0.7030 -0.7030 -0.6937 -0.6937 -0.6462 -0.6462 -0.6420 -0.6420 2.8723 2.8723 2.8882 2.8882 3.0098 3.0098 3.0319 3.0319 4.1301 4.1301 4.1900 4.1900 4.2531 4.2531 4.3154 4.3154 4.6185 4.6185 4.6656 4.6656 4.7605 4.7605 4.8494 4.8494 5.0285 5.0285 5.0659 5.0659 5.1117 5.1117 5.1659 5.1659 5.2052 5.2052 5.2599 5.2599 5.3081 5.3081 5.3419 5.3419 5.4269 5.4269 5.5097 5.5097 5.5443 5.5443 5.5834 5.5834 5.6445 5.6445 5.7050 5.7050 5.7878 5.7878 5.8393 5.8393 5.9063 5.9063 5.9275 5.9275 6.0087 6.0087 6.0698 6.0698 6.1889 6.1889 6.2122 6.2122 6.4416 6.4416 6.5333 6.5333 9.5795 9.5795 9.6637 9.6637 9.7920 9.7920 9.8274 9.8274 9.8594 9.8594 9.8816 9.8816 10.0440 10.0440 10.0915 10.0915 10.1651 10.1651 10.2381 10.2381 10.5728 10.5728 10.6776 10.6776 10.7522 10.7522 10.7644 10.7644 10.9312 10.9312 10.9489 10.9489 11.0684 11.0684 11.1319 11.1319 11.3241 11.3244 11.3843 11.3852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1620-0.0000 ( 19715 PWs) bands (ev): -20.1143 -20.1143 -20.1143 -20.1143 -20.1121 -20.1121 -20.1121 -20.1121 -19.9407 -19.9407 -19.9406 -19.9406 -19.9369 -19.9369 -19.9368 -19.9368 -6.9292 -6.9292 -6.9267 -6.9267 -6.8749 -6.8749 -6.8742 -6.8742 -6.7306 -6.7306 -6.7250 -6.7250 -6.7100 -6.7100 -6.7041 -6.7041 -5.5786 -5.5786 -5.5582 -5.5582 -5.4444 -5.4444 -5.4245 -5.4245 -5.4024 -5.4024 -5.3745 -5.3745 -5.2809 -5.2809 -5.2657 -5.2657 -5.1632 -5.1632 -5.1048 -5.1048 -4.9729 -4.9729 -4.8908 -4.8908 -4.7507 -4.7507 -4.7336 -4.7336 -4.6573 -4.6573 -4.6347 -4.6347 -4.5467 -4.5467 -4.4700 -4.4700 -4.4439 -4.4439 -4.3560 -4.3560 -4.1107 -4.1107 -4.0746 -4.0746 -3.9823 -3.9823 -3.9628 -3.9628 -3.9148 -3.9148 -3.8656 -3.8656 -3.8162 -3.8162 -3.7944 -3.7944 -1.5246 -1.5246 -1.5213 -1.5213 -1.4594 -1.4594 -1.4540 -1.4540 -1.3937 -1.3937 -1.3905 -1.3905 -1.3578 -1.3578 -1.3532 -1.3532 -0.8823 -0.8823 -0.8783 -0.8783 -0.8296 -0.8296 -0.8279 -0.8279 -0.7653 -0.7653 -0.7579 -0.7579 -0.7497 -0.7497 -0.7406 -0.7406 -0.7038 -0.7038 -0.6991 -0.6991 -0.6516 -0.6516 -0.6483 -0.6483 2.7868 2.7868 2.7950 2.7950 3.0497 3.0497 3.0577 3.0577 4.1991 4.1991 4.2636 4.2636 4.3518 4.3518 4.3829 4.3829 4.4783 4.4783 4.7021 4.7021 4.7495 4.7495 4.7946 4.7946 4.8855 4.8855 4.9597 4.9597 5.0059 5.0059 5.1093 5.1093 5.1591 5.1591 5.2327 5.2327 5.3014 5.3014 5.3367 5.3367 5.5033 5.5033 5.5790 5.5790 5.5992 5.5992 5.6490 5.6490 5.7244 5.7244 5.7997 5.7997 5.8172 5.8172 5.8935 5.8935 5.9333 5.9333 5.9798 5.9798 6.0269 6.0269 6.1461 6.1461 6.2142 6.2142 6.2916 6.2916 6.3643 6.3643 6.5191 6.5191 9.5160 9.5160 9.5861 9.5861 9.7459 9.7459 9.8646 9.8646 9.9228 9.9228 9.9460 9.9460 9.9891 9.9891 10.0725 10.0725 10.3637 10.3637 10.5300 10.5300 10.5495 10.5495 10.5784 10.5784 10.7738 10.7738 10.8278 10.8278 11.0044 11.0044 11.0747 11.0747 11.0996 11.0996 11.1803 11.1804 11.2106 11.2106 11.2951 11.2953 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1620 0.0836 ( 19723 PWs) bands (ev): -20.1143 -20.1143 -20.1143 -20.1143 -20.1121 -20.1121 -20.1121 -20.1121 -19.9407 -19.9407 -19.9406 -19.9406 -19.9369 -19.9369 -19.9369 -19.9369 -6.9287 -6.9287 -6.9271 -6.9271 -6.8750 -6.8750 -6.8741 -6.8741 -6.7299 -6.7299 -6.7254 -6.7254 -6.7089 -6.7089 -6.7056 -6.7056 -5.5756 -5.5756 -5.5627 -5.5627 -5.4425 -5.4425 -5.4296 -5.4296 -5.4019 -5.4019 -5.3713 -5.3713 -5.2762 -5.2762 -5.2596 -5.2596 -5.1597 -5.1597 -5.1269 -5.1269 -4.9523 -4.9523 -4.9058 -4.9058 -4.7481 -4.7481 -4.7359 -4.7359 -4.6563 -4.6563 -4.6403 -4.6403 -4.5299 -4.5299 -4.4797 -4.4797 -4.4359 -4.4359 -4.3631 -4.3631 -4.1055 -4.1055 -4.0877 -4.0877 -3.9767 -3.9767 -3.9603 -3.9603 -3.9110 -3.9110 -3.8713 -3.8713 -3.8126 -3.8126 -3.7971 -3.7971 -1.5245 -1.5245 -1.5213 -1.5213 -1.4585 -1.4585 -1.4549 -1.4549 -1.3931 -1.3931 -1.3913 -1.3913 -1.3566 -1.3566 -1.3543 -1.3543 -0.8818 -0.8818 -0.8788 -0.8788 -0.8292 -0.8292 -0.8282 -0.8282 -0.7645 -0.7645 -0.7572 -0.7572 -0.7500 -0.7500 -0.7420 -0.7420 -0.7038 -0.7038 -0.6990 -0.6990 -0.6511 -0.6511 -0.6486 -0.6486 2.7916 2.7916 2.7982 2.7982 3.0431 3.0431 3.0529 3.0529 4.1842 4.1842 4.2266 4.2266 4.3593 4.3593 4.3998 4.3998 4.5336 4.5336 4.6463 4.6463 4.7751 4.7751 4.8053 4.8053 4.9146 4.9146 4.9494 4.9494 5.0464 5.0464 5.0989 5.0989 5.1680 5.1680 5.2227 5.2227 5.2776 5.2776 5.3336 5.3336 5.5241 5.5241 5.5346 5.5346 5.6034 5.6034 5.6568 5.6568 5.7181 5.7181 5.7868 5.7868 5.8262 5.8262 5.8804 5.8804 5.9217 5.9217 5.9659 5.9659 6.0461 6.0461 6.0909 6.0909 6.2511 6.2511 6.3095 6.3095 6.4027 6.4027 6.4881 6.4881 9.5901 9.5901 9.6289 9.6289 9.7629 9.7629 9.8298 9.8298 9.9147 9.9147 9.9464 9.9464 9.9635 9.9635 9.9803 9.9803 10.3766 10.3766 10.4333 10.4333 10.6289 10.6289 10.6565 10.6565 10.7386 10.7386 10.9140 10.9140 10.9748 10.9748 11.0790 11.0790 11.1134 11.1134 11.1515 11.1516 11.2269 11.2270 11.2891 11.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19752 PWs) bands (ev): -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -19.9342 -19.9342 -19.9342 -19.9342 -19.9273 -19.9273 -19.9273 -19.9273 -6.9336 -6.9336 -6.9336 -6.9336 -6.9256 -6.9256 -6.9256 -6.9256 -6.7817 -6.7817 -6.7817 -6.7817 -6.7055 -6.7055 -6.7055 -6.7055 -5.5222 -5.5222 -5.5222 -5.5222 -5.4730 -5.4730 -5.4730 -5.4730 -5.4045 -5.4045 -5.4045 -5.4045 -5.1411 -5.1411 -5.1411 -5.1411 -5.0447 -5.0447 -5.0447 -5.0447 -4.8343 -4.8343 -4.8343 -4.8343 -4.7753 -4.7753 -4.7753 -4.7753 -4.7040 -4.7040 -4.7040 -4.7040 -4.5328 -4.5328 -4.5328 -4.5328 -4.4444 -4.4444 -4.4444 -4.4444 -4.3852 -4.3852 -4.3852 -4.3852 -4.1099 -4.1099 -4.1099 -4.1099 -3.9978 -3.9978 -3.9978 -3.9978 -3.6047 -3.6047 -3.6047 -3.6047 -1.4498 -1.4498 -1.4498 -1.4498 -1.4400 -1.4400 -1.4400 -1.4400 -1.3650 -1.3650 -1.3650 -1.3650 -1.3553 -1.3553 -1.3553 -1.3553 -0.8061 -0.8061 -0.8061 -0.8061 -0.8006 -0.8006 -0.8006 -0.8006 -0.7467 -0.7467 -0.7467 -0.7467 -0.7396 -0.7396 -0.7396 -0.7396 -0.6528 -0.6528 -0.6528 -0.6528 -0.6367 -0.6367 -0.6367 -0.6367 2.4661 2.4661 2.4661 2.4661 2.6282 2.6282 2.6282 2.6282 4.1721 4.1721 4.1721 4.1721 4.3570 4.3570 4.3570 4.3570 4.3938 4.3938 4.3938 4.3938 4.6164 4.6164 4.6164 4.6164 4.8476 4.8476 4.8476 4.8476 4.9332 4.9332 4.9332 4.9332 5.1500 5.1500 5.1500 5.1500 5.3393 5.3393 5.3393 5.3393 5.3996 5.3996 5.3996 5.3996 5.4662 5.4662 5.4662 5.4662 5.6475 5.6475 5.6475 5.6475 5.7472 5.7472 5.7472 5.7472 5.8160 5.8160 5.8160 5.8160 5.9233 5.9233 5.9233 5.9233 6.0438 6.0438 6.0438 6.0438 6.3178 6.3178 6.3178 6.3178 9.4545 9.4545 9.4545 9.4545 9.8386 9.8386 9.8386 9.8386 9.9426 9.9426 9.9426 9.9426 10.4735 10.4735 10.4735 10.4735 10.5631 10.5631 10.5631 10.5631 10.6091 10.6091 10.6091 10.6091 11.1981 11.1981 11.1981 11.1981 11.3203 11.3203 11.3203 11.3203 11.3927 11.3927 11.3927 11.3927 11.4757 11.4757 11.4757 11.4757 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0836 ( 19730 PWs) bands (ev): -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -19.9342 -19.9342 -19.9342 -19.9342 -19.9273 -19.9273 -19.9273 -19.9273 -6.9330 -6.9330 -6.9328 -6.9328 -6.9265 -6.9265 -6.9262 -6.9262 -6.7815 -6.7815 -6.7815 -6.7815 -6.7056 -6.7056 -6.7056 -6.7056 -5.5255 -5.5255 -5.5251 -5.5251 -5.4683 -5.4683 -5.4653 -5.4653 -5.4102 -5.4102 -5.4048 -5.4048 -5.1491 -5.1491 -5.1388 -5.1388 -5.0460 -5.0460 -5.0320 -5.0320 -4.8453 -4.8453 -4.8296 -4.8296 -4.7898 -4.7898 -4.7840 -4.7840 -4.7004 -4.7004 -4.6668 -4.6668 -4.5547 -4.5547 -4.5123 -4.5123 -4.4826 -4.4826 -4.4558 -4.4558 -4.3673 -4.3673 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9.9639 9.9678 9.9678 10.4513 10.4513 10.4748 10.4748 10.5211 10.5211 10.5506 10.5506 10.6522 10.6522 10.6661 10.6661 10.9363 10.9363 10.9411 10.9411 11.2971 11.2971 11.2979 11.2979 11.4120 11.4120 11.4395 11.4395 11.5399 11.5399 11.5548 11.5548 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 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-20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -19.9325 -19.9325 -19.9325 -19.9325 -19.9291 -19.9291 -19.9291 -19.9291 -6.9343 -6.9343 -6.9343 -6.9343 -6.9297 -6.9297 -6.9297 -6.9297 -6.7607 -6.7607 -6.7607 -6.7607 -6.7225 -6.7225 -6.7225 -6.7225 -5.5241 -5.5241 -5.5241 -5.5241 -5.4822 -5.4822 -5.4822 -5.4822 -5.3487 -5.3487 -5.3487 -5.3487 -5.1763 -5.1763 -5.1763 -5.1763 -5.0522 -5.0522 -5.0522 -5.0522 -4.9142 -4.9142 -4.9142 -4.9142 -4.7641 -4.7641 -4.7641 -4.7641 -4.6890 -4.6890 -4.6890 -4.6890 -4.5409 -4.5409 -4.5409 -4.5409 -4.4792 -4.4792 -4.4792 -4.4792 -4.2714 -4.2714 -4.2714 -4.2714 -4.1093 -4.1093 -4.1093 -4.1093 -3.9038 -3.9038 -3.9038 -3.9038 -3.7172 -3.7172 -3.7172 -3.7172 -1.4466 -1.4466 -1.4466 -1.4466 -1.4375 -1.4375 -1.4375 -1.4375 -1.3632 -1.3632 -1.3632 -1.3632 -1.3573 -1.3573 -1.3573 -1.3573 -0.8028 -0.8028 -0.8028 -0.8028 -0.7985 -0.7985 -0.7985 -0.7985 -0.7472 -0.7472 -0.7472 -0.7472 -0.7404 -0.7404 -0.7404 -0.7404 -0.6497 -0.6497 -0.6497 -0.6497 -0.6411 -0.6411 -0.6411 -0.6411 2.4260 2.4260 2.4260 2.4260 2.4953 2.4953 2.4953 2.4953 4.2911 4.2911 4.2911 4.2911 4.4130 4.4130 4.4130 4.4130 4.5625 4.5625 4.5625 4.5625 4.6337 4.6337 4.6337 4.6337 4.8520 4.8520 4.8520 4.8520 4.9239 4.9239 4.9239 4.9239 5.1600 5.1600 5.1600 5.1600 5.2071 5.2071 5.2071 5.2071 5.2469 5.2469 5.2469 5.2469 5.4709 5.4709 5.4709 5.4709 5.6885 5.6885 5.6885 5.6885 5.7585 5.7585 5.7585 5.7585 5.8936 5.8936 5.8936 5.8936 5.9554 5.9554 5.9554 5.9554 6.1031 6.1031 6.1031 6.1031 6.2811 6.2811 6.2811 6.2811 9.4957 9.4957 9.4957 9.4957 9.7082 9.7082 9.7082 9.7082 10.1718 10.1718 10.1718 10.1718 10.2173 10.2173 10.2173 10.2173 10.4140 10.4140 10.4140 10.4140 10.5055 10.5055 10.5055 10.5055 11.0919 11.0919 11.0919 11.0919 11.4501 11.4501 11.4501 11.4501 11.5279 11.5279 11.5279 11.5279 11.6333 11.6333 11.6333 11.6334 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1620 0.0836 ( 19718 PWs) bands (ev): -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -20.1053 -19.9325 -19.9325 -19.9325 -19.9325 -19.9291 -19.9291 -19.9291 -19.9291 -6.9338 -6.9338 -6.9337 -6.9337 -6.9304 -6.9304 -6.9302 -6.9302 -6.7607 -6.7607 -6.7607 -6.7607 -6.7226 -6.7226 -6.7226 -6.7226 -5.5238 -5.5238 -5.5189 -5.5189 -5.4917 -5.4917 -5.4824 -5.4824 -5.3500 -5.3500 -5.3382 -5.3382 -5.1888 -5.1888 -5.1738 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5.6847 5.6847 5.7793 5.7793 5.8166 5.8166 5.8326 5.8326 5.8608 5.8608 5.9543 5.9543 5.9937 5.9937 6.0802 6.0802 6.0942 6.0942 6.2861 6.2861 6.2899 6.2899 9.4741 9.4741 9.4779 9.4779 9.7456 9.7456 9.7475 9.7475 10.1355 10.1355 10.1357 10.1357 10.2335 10.2335 10.2358 10.2358 10.3391 10.3391 10.3411 10.3411 10.6992 10.6992 10.7019 10.7019 10.9709 10.9709 10.9831 10.9831 11.3219 11.3219 11.3247 11.3247 11.5140 11.5140 11.5180 11.5180 11.7603 11.7603 11.7730 11.7731 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8064 ev ! total energy = -1156.43658480 Ry Harris-Foulkes estimate = -1156.43658480 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.90044247 Ry hartree contribution = 221.81479404 Ry xc contribution = -332.56053470 Ry ewald contribution = -810.79040168 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2CdSe3.save init_run : 20.14s CPU 14.83s WALL ( 1 calls) electrons : 802.79s CPU 595.34s WALL ( 1 calls) Called by init_run: wfcinit : 12.72s CPU 8.94s WALL ( 1 calls) potinit : 1.28s CPU 1.13s WALL ( 1 calls) Called by electrons: c_bands : 504.26s CPU 428.09s WALL ( 13 calls) sum_band : 260.20s CPU 140.89s WALL ( 13 calls) v_of_rho : 2.24s CPU 1.15s WALL ( 13 calls) v_h : 0.17s CPU 0.09s WALL ( 13 calls) v_xc : 2.07s CPU 1.07s WALL ( 13 calls) newd : 36.57s CPU 25.35s WALL ( 13 calls) mix_rho : 0.86s CPU 0.59s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.22s CPU 1.17s WALL ( 324 calls) cegterg : 478.33s CPU 414.53s WALL ( 156 calls) Called by sum_band: sum_band:bec : 9.66s CPU 4.90s WALL ( 156 calls) addusdens : 39.02s CPU 26.86s WALL ( 13 calls) Called by *egterg: h_psi : 282.80s CPU 217.88s WALL ( 867 calls) s_psi : 29.72s CPU 29.58s WALL ( 867 calls) g_psi : 0.63s CPU 0.64s WALL ( 699 calls) cdiaghg : 106.77s CPU 108.51s WALL ( 843 calls) cegterg:over : 24.08s CPU 23.98s WALL ( 699 calls) cegterg:upda : 19.81s CPU 20.08s WALL ( 699 calls) cegterg:last : 7.65s CPU 7.67s WALL ( 156 calls) cdiaghg:chol : 7.26s CPU 7.43s WALL ( 843 calls) cdiaghg:inve : 5.27s CPU 5.52s WALL ( 843 calls) cdiaghg:para : 10.67s CPU 10.77s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 228.12s CPU 163.57s WALL ( 867 calls) h_psi:vnl : 52.56s CPU 52.65s WALL ( 867 calls) add_vuspsi : 25.92s CPU 26.11s WALL ( 867 calls) General routines calbec : 54.43s CPU 40.72s WALL ( 1023 calls) fft : 8.84s CPU 4.94s WALL ( 397 calls) ffts : 0.38s CPU 0.18s WALL ( 104 calls) fftw : 211.51s CPU 129.29s WALL ( 484784 calls) interpolate : 1.50s CPU 0.78s WALL ( 104 calls) Parallel routines fft_scatter : 94.72s CPU 65.73s WALL ( 485285 calls) PWSCF : 13m53.52s CPU 10m23.37s WALL This run was terminated on: 0:32:42 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=