Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:23:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 36 33 9 1774 1540 228 Max 37 34 10 1783 1558 236 Sum 2655 2423 673 128155 111517 16605 bravais-lattice index = 14 lattice parameter (alat) = 13.2904 a.u. unit-cell volume = 2828.7676 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.290443 celldm(2)= 0.977108 celldm(3)= 1.305844 celldm(4)= 0.328867 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 0.977108 0.000000 ) a(3) = ( 0.000000 0.429448 1.233208 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.023428 -0.356395 ) b(3) = ( 0.000000 0.000000 0.810893 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2702977), wk = 0.0416667 k( 3) = ( 0.0000000 0.2558571 -0.0890989), wk = 0.0416667 k( 4) = ( 0.0000000 0.2558571 0.1811988), wk = 0.0416667 k( 5) = ( 0.0000000 0.2558571 -0.3593966), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5117142 0.1781977), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5117142 0.4484955), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2702977), wk = 0.0833333 k( 10) = ( 0.2500000 0.2558571 -0.0890989), wk = 0.0833333 k( 11) = ( 0.2500000 0.2558571 0.1811988), wk = 0.0833333 k( 12) = ( 0.2500000 0.2558571 -0.3593966), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5117142 0.1781977), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5117142 0.4484955), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2702977), wk = 0.0416667 k( 17) = ( -0.5000000 0.2558571 -0.0890989), wk = 0.0416667 k( 18) = ( -0.5000000 0.2558571 0.1811988), wk = 0.0416667 k( 19) = ( -0.5000000 0.2558571 -0.3593966), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5117142 0.1781977), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5117142 0.4484955), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 128155 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 111517 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 394, 116) NL pseudopotentials 0.96 Mb ( 197, 320) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1775) G-vector shells 0.01 Mb ( 1739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 394, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.13 Mb ( 320, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 95.93014, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 4.5 total cpu time spent up to now is 47.2 secs total energy = -442.00740059 Ry Harris-Foulkes estimate = -442.16700225 Ry estimated scf accuracy < 0.33508441 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.7 total cpu time spent up to now is 70.2 secs total energy = -442.06812689 Ry Harris-Foulkes estimate = -442.11638537 Ry estimated scf accuracy < 0.08279155 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-05, avg # of iterations = 5.7 total cpu time spent up to now is 92.3 secs total energy = -442.08664773 Ry Harris-Foulkes estimate = -442.09824060 Ry estimated scf accuracy < 0.02442946 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 5.2 total cpu time spent up to now is 113.1 secs total energy = -442.09276488 Ry Harris-Foulkes estimate = -442.09540213 Ry estimated scf accuracy < 0.00745790 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 4.1 total cpu time spent up to now is 131.9 secs total energy = -442.09408055 Ry Harris-Foulkes estimate = -442.09427420 Ry estimated scf accuracy < 0.00044047 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 3.9 total cpu time spent up to now is 149.8 secs total energy = -442.09420497 Ry Harris-Foulkes estimate = -442.09420678 Ry estimated scf accuracy < 0.00002073 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 168.5 secs total energy = -442.09421307 Ry Harris-Foulkes estimate = -442.09421416 Ry estimated scf accuracy < 0.00000571 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 2.9 total cpu time spent up to now is 185.3 secs total energy = -442.09421459 Ry Harris-Foulkes estimate = -442.09421456 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-10, avg # of iterations = 2.9 total cpu time spent up to now is 202.8 secs total energy = -442.09421481 Ry Harris-Foulkes estimate = -442.09421479 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-11, avg # of iterations = 2.9 total cpu time spent up to now is 221.0 secs total energy = -442.09421483 Ry Harris-Foulkes estimate = -442.09421483 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 239.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13957 PWs) bands (ev): -21.1638 -21.1638 -21.1574 -21.1574 -20.7112 -20.7112 -20.6927 -20.6927 -7.9468 -7.9468 -7.9194 -7.9194 -7.5436 -7.5436 -7.5254 -7.5254 -7.2134 -7.2134 -6.9746 -6.9746 -6.4311 -6.4311 -6.1394 -6.1394 -6.1286 -6.1286 -5.9366 -5.9366 -5.9202 -5.9202 -5.7569 -5.7569 -5.6549 -5.6549 -5.6352 -5.6352 -5.4896 -5.4896 -5.4263 -5.4263 -5.2335 -5.2335 -5.0451 -5.0451 -4.9426 -4.9426 -4.8051 -4.8051 -0.7499 -0.7499 -0.4213 -0.4213 1.9607 1.9607 2.3973 2.3973 2.4679 2.4679 2.5340 2.5340 2.8465 2.8465 2.9734 2.9734 3.5660 3.5660 3.8111 3.8111 4.1284 4.1284 4.3366 4.3366 4.3650 4.3650 4.5114 4.5114 4.6279 4.6279 4.7287 4.7287 4.9925 4.9925 5.0559 5.0559 5.2308 5.2308 5.5372 5.5372 5.6462 5.6462 5.6993 5.6993 5.7026 5.7026 5.9877 5.9877 8.3530 8.3530 8.9038 8.9038 8.9787 8.9787 9.4176 9.4176 9.4609 9.4609 9.4869 9.4869 9.5569 9.5569 9.7760 9.7760 9.8545 9.8545 9.9951 9.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2703 ( 13932 PWs) bands (ev): -21.1637 -21.1637 -21.1574 -21.1574 -20.7113 -20.7113 -20.6927 -20.6927 -7.9396 -7.9396 -7.9166 -7.9166 -7.5985 -7.5985 -7.5213 -7.5213 -7.1616 -7.1616 -7.0041 -7.0041 -6.3380 -6.3380 -6.1727 -6.1727 -6.0706 -6.0706 -5.9978 -5.9978 -5.9342 -5.9342 -5.8001 -5.8001 -5.6905 -5.6905 -5.5867 -5.5867 -5.4581 -5.4581 -5.3150 -5.3150 -5.2016 -5.2016 -5.0878 -5.0878 -5.0107 -5.0107 -4.9035 -4.9035 -0.6676 -0.6676 -0.4992 -0.4992 2.1136 2.1136 2.3999 2.3999 2.4611 2.4611 2.5970 2.5970 2.8302 2.8302 3.0175 3.0175 3.7448 3.7448 4.0355 4.0355 4.1404 4.1404 4.2010 4.2010 4.3888 4.3888 4.4742 4.4742 4.5768 4.5768 4.6755 4.6755 4.7803 4.7803 5.0217 5.0217 5.2321 5.2321 5.3198 5.3198 5.4440 5.4440 5.5205 5.5205 5.7888 5.7888 5.9227 5.9227 8.5349 8.5349 8.8764 8.8764 9.0584 9.0584 9.2799 9.2799 9.4778 9.4778 9.7469 9.7469 9.8057 9.8057 9.9927 9.9927 10.0816 10.0816 10.2135 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2559-0.0891 ( 13914 PWs) bands (ev): -21.1629 -21.1629 -21.1583 -21.1583 -20.7105 -20.7105 -20.6931 -20.6931 -7.9530 -7.9530 -7.9230 -7.9230 -7.6210 -7.6210 -7.5581 -7.5581 -7.1660 -7.1660 -6.9685 -6.9685 -6.4140 -6.4140 -6.1775 -6.1775 -6.0835 -6.0835 -5.9316 -5.9316 -5.8472 -5.8472 -5.7537 -5.7537 -5.6449 -5.6449 -5.6123 -5.6123 -5.5063 -5.5063 -5.4452 -5.4452 -5.2037 -5.2037 -5.0987 -5.0987 -4.9437 -4.9437 -4.7769 -4.7769 -0.6986 -0.6986 -0.4213 -0.4213 2.0454 2.0454 2.3606 2.3606 2.4952 2.4952 2.5552 2.5552 2.7152 2.7152 2.9586 2.9586 3.4660 3.4660 3.9514 3.9514 4.1034 4.1034 4.2743 4.2743 4.4973 4.4973 4.5904 4.5904 4.6944 4.6944 4.8257 4.8257 4.8583 4.8583 5.0180 5.0180 5.0960 5.0960 5.1577 5.1577 5.5337 5.5337 5.6569 5.6569 5.7055 5.7055 5.9171 5.9171 8.4445 8.4445 8.5596 8.5596 9.1399 9.1399 9.3390 9.3390 9.3564 9.3564 9.5490 9.5490 9.7132 9.7132 9.9047 9.9047 9.9443 9.9443 10.2277 10.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2559 0.1812 ( 13923 PWs) bands (ev): -21.1628 -21.1628 -21.1583 -21.1583 -20.7106 -20.7106 -20.6932 -20.6932 -7.9267 -7.9267 -7.9126 -7.9126 -7.6425 -7.6425 -7.5555 -7.5555 -7.1560 -7.1560 -6.9673 -6.9673 -6.3981 -6.3981 -6.2680 -6.2680 -6.1298 -6.1298 -5.9972 -5.9972 -5.8745 -5.8745 -5.8180 -5.8180 -5.6624 -5.6624 -5.5008 -5.5008 -5.3977 -5.3977 -5.3226 -5.3226 -5.1914 -5.1914 -5.1166 -5.1166 -4.9932 -4.9932 -4.7833 -4.7833 -0.5785 -0.5785 -0.5212 -0.5212 2.0958 2.0958 2.2821 2.2821 2.4094 2.4094 2.4720 2.4720 2.7300 2.7300 2.9263 2.9263 3.5645 3.5645 3.9818 3.9818 4.0829 4.0829 4.1889 4.1889 4.3873 4.3873 4.4132 4.4132 4.7053 4.7053 4.7945 4.7945 4.9162 4.9162 5.0814 5.0814 5.2599 5.2599 5.4314 5.4314 5.5184 5.5184 5.6226 5.6226 5.7510 5.7510 5.9255 5.9255 8.6649 8.6649 8.8179 8.8179 9.1058 9.1058 9.1172 9.1172 9.3356 9.3356 9.5733 9.5733 9.8781 9.8781 9.9084 9.9084 10.1304 10.1304 10.2190 10.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2559-0.3594 ( 13940 PWs) bands (ev): -21.1628 -21.1628 -21.1583 -21.1583 -20.7106 -20.7106 -20.6932 -20.6932 -7.9536 -7.9536 -7.9123 -7.9123 -7.6497 -7.6497 -7.5495 -7.5495 -7.1344 -7.1344 -6.9910 -6.9910 -6.3325 -6.3325 -6.2095 -6.2095 -6.1273 -6.1273 -6.0074 -6.0074 -5.8493 -5.8493 -5.7712 -5.7712 -5.6481 -5.6481 -5.6001 -5.6001 -5.4055 -5.4055 -5.3124 -5.3124 -5.2293 -5.2293 -5.1079 -5.1079 -4.9872 -4.9872 -4.8767 -4.8767 -0.6592 -0.6592 -0.4413 -0.4413 2.1208 2.1208 2.3919 2.3919 2.4393 2.4393 2.6013 2.6013 2.7099 2.7099 2.9860 2.9860 3.7634 3.7634 4.0185 4.0185 4.1017 4.1017 4.1447 4.1447 4.2763 4.2763 4.4102 4.4102 4.6355 4.6355 4.7784 4.7784 4.8774 4.8774 5.0330 5.0330 5.0968 5.0968 5.1898 5.1898 5.4267 5.4267 5.6367 5.6367 5.7652 5.7652 5.8661 5.8661 8.5558 8.5558 8.6375 8.6375 9.1593 9.1593 9.4074 9.4074 9.5489 9.5489 9.5938 9.5938 9.6668 9.6668 10.0272 10.0272 10.1516 10.1517 10.2020 10.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5117 0.1782 ( 13918 PWs) bands (ev): -21.1609 -21.1609 -21.1602 -21.1602 -20.7099 -20.7099 -20.6936 -20.6936 -7.9478 -7.9478 -7.9462 -7.9462 -7.6385 -7.6385 -7.6290 -7.6290 -7.0903 -7.0903 -7.0036 -7.0036 -6.3660 -6.3660 -6.1960 -6.1960 -6.0833 -6.0833 -5.9013 -5.9013 -5.8586 -5.8586 -5.7653 -5.7653 -5.6486 -5.6486 -5.5401 -5.5401 -5.5259 -5.5259 -5.4376 -5.4376 -5.1892 -5.1892 -5.0880 -5.0880 -4.9221 -4.9221 -4.8101 -4.8101 -0.6167 -0.6167 -0.4559 -0.4559 2.1354 2.1354 2.2658 2.2658 2.5459 2.5459 2.5934 2.5934 2.6227 2.6227 2.9349 2.9349 3.5992 3.5992 3.8846 3.8846 4.0883 4.0883 4.3823 4.3823 4.3915 4.3915 4.4543 4.4543 4.4918 4.4918 4.7390 4.7390 4.9744 4.9744 5.0509 5.0509 5.1155 5.1155 5.2500 5.2500 5.3746 5.3746 5.5304 5.5304 5.6870 5.6870 5.8920 5.8920 8.3414 8.3414 8.7754 8.7754 9.0013 9.0013 9.0290 9.0290 9.1419 9.1419 9.3218 9.3218 9.6943 9.6943 9.8918 9.8918 9.9656 9.9656 10.5858 10.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5117 0.4485 ( 13935 PWs) bands (ev): -21.1608 -21.1608 -21.1602 -21.1602 -20.7099 -20.7099 -20.6937 -20.6937 -7.9417 -7.9417 -7.9090 -7.9090 -7.6568 -7.6568 -7.6242 -7.6242 -7.0630 -7.0630 -7.0177 -7.0177 -6.3795 -6.3795 -6.2950 -6.2950 -6.1417 -6.1417 -6.0205 -6.0205 -5.8661 -5.8661 -5.7748 -5.7748 -5.6416 -5.6416 -5.5403 -5.5403 -5.3503 -5.3503 -5.2978 -5.2978 -5.1603 -5.1603 -5.0919 -5.0919 -4.9955 -4.9955 -4.7906 -4.7906 -0.5832 -0.5832 -0.4498 -0.4498 2.1402 2.1402 2.2537 2.2537 2.3738 2.3738 2.4182 2.4182 2.6370 2.6370 2.8843 2.8843 3.7522 3.7522 3.9154 3.9154 4.0463 4.0463 4.0856 4.0856 4.1478 4.1478 4.4511 4.4511 4.6261 4.6261 4.9187 4.9187 5.0539 5.0539 5.1938 5.1938 5.2611 5.2611 5.3099 5.3099 5.4092 5.4092 5.6658 5.6658 5.7884 5.7884 5.8243 5.8243 8.5532 8.5532 8.8822 8.8822 9.0665 9.0665 9.1670 9.1670 9.3038 9.3038 9.7712 9.7712 9.8464 9.8464 9.8869 9.8869 10.0394 10.0395 10.1117 10.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13946 PWs) bands (ev): -21.1628 -21.1628 -21.1583 -21.1583 -20.7084 -20.7084 -20.6954 -20.6954 -7.9498 -7.9498 -7.9087 -7.9087 -7.5774 -7.5774 -7.5387 -7.5387 -7.1577 -7.1577 -6.9888 -6.9888 -6.4373 -6.4373 -6.2267 -6.2267 -6.1395 -6.1395 -5.9809 -5.9809 -5.9400 -5.9400 -5.8237 -5.8237 -5.6327 -5.6327 -5.5797 -5.5797 -5.4558 -5.4558 -5.3013 -5.3013 -5.1888 -5.1888 -5.0636 -5.0636 -4.9370 -4.9370 -4.8303 -4.8303 -0.5762 -0.5762 -0.3356 -0.3356 2.0606 2.0606 2.3888 2.3888 2.4421 2.4421 2.5448 2.5448 2.7501 2.7501 2.8473 2.8473 3.6996 3.6996 3.7574 3.7574 3.9708 3.9708 4.3942 4.3942 4.4088 4.4088 4.5527 4.5527 4.6120 4.6120 4.7448 4.7448 4.9102 4.9102 4.9753 4.9753 5.0944 5.0944 5.2500 5.2500 5.3053 5.3053 5.4795 5.4795 5.6256 5.6256 5.6886 5.6886 8.7113 8.7113 9.1846 9.1846 9.2413 9.2413 9.2716 9.2716 9.4484 9.4484 9.5609 9.5609 9.8657 9.8657 10.0108 10.0108 10.1472 10.1472 10.2482 10.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2703 ( 13959 PWs) bands (ev): -21.1628 -21.1628 -21.1583 -21.1583 -20.7085 -20.7085 -20.6954 -20.6954 -7.9478 -7.9478 -7.9126 -7.9126 -7.6061 -7.6061 -7.5294 -7.5294 -7.1370 -7.1370 -7.0011 -7.0011 -6.4090 -6.4090 -6.2242 -6.2242 -6.0874 -6.0874 -6.0134 -6.0134 -5.9220 -5.9220 -5.8050 -5.8050 -5.6593 -5.6593 -5.5217 -5.5217 -5.4370 -5.4370 -5.3388 -5.3388 -5.1768 -5.1768 -5.0801 -5.0801 -5.0011 -5.0011 -4.8925 -4.8925 -0.5021 -0.5021 -0.3770 -0.3770 2.1753 2.1753 2.4161 2.4161 2.4516 2.4516 2.5320 2.5320 2.7844 2.7844 2.9174 2.9174 3.7726 3.7726 3.9211 3.9211 3.9842 3.9842 4.1929 4.1929 4.3728 4.3728 4.4879 4.4879 4.6599 4.6599 4.7375 4.7375 4.8665 4.8665 4.9669 4.9669 4.9933 4.9933 5.1492 5.1492 5.2631 5.2631 5.4284 5.4284 5.5562 5.5562 5.6188 5.6188 8.6447 8.6447 9.0107 9.0107 9.1119 9.1119 9.3131 9.3131 9.5385 9.5385 9.8556 9.8556 9.9446 9.9446 10.0251 10.0251 10.2233 10.2233 10.3806 10.3806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2559-0.0891 ( 13925 PWs) bands (ev): -21.1622 -21.1622 -21.1590 -21.1590 -20.7080 -20.7080 -20.6957 -20.6957 -7.9566 -7.9566 -7.9144 -7.9144 -7.6525 -7.6525 -7.5713 -7.5713 -7.1248 -7.1248 -6.9503 -6.9503 -6.4535 -6.4535 -6.2457 -6.2457 -6.0672 -6.0672 -5.9747 -5.9747 -5.8919 -5.8919 -5.7830 -5.7830 -5.6534 -5.6534 -5.5649 -5.5649 -5.4786 -5.4786 -5.3470 -5.3470 -5.1463 -5.1463 -5.0909 -5.0909 -4.9812 -4.9812 -4.7726 -4.7726 -0.5230 -0.5230 -0.3122 -0.3122 2.0713 2.0713 2.3535 2.3535 2.4466 2.4466 2.5870 2.5870 2.6472 2.6472 2.9335 2.9335 3.5880 3.5880 3.8260 3.8260 3.9451 3.9451 4.2740 4.2740 4.5231 4.5231 4.5574 4.5574 4.6396 4.6396 4.7553 4.7553 4.8360 4.8360 4.9053 4.9053 5.0149 5.0149 5.1921 5.1921 5.3214 5.3214 5.3734 5.3734 5.4882 5.4882 5.6678 5.6678 8.6290 8.6290 8.8239 8.8239 9.1542 9.1542 9.3181 9.3181 9.4494 9.4494 9.6047 9.6047 9.8471 9.8471 10.1406 10.1406 10.2504 10.2504 10.3317 10.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2559 0.1812 ( 13938 PWs) bands (ev): -21.1621 -21.1621 -21.1589 -21.1589 -20.7080 -20.7080 -20.6957 -20.6957 -7.9389 -7.9389 -7.9053 -7.9053 -7.6501 -7.6501 -7.5585 -7.5585 -7.1417 -7.1417 -6.9660 -6.9660 -6.4349 -6.4349 -6.2774 -6.2774 -6.1534 -6.1534 -6.0142 -6.0142 -5.9512 -5.9512 -5.8778 -5.8778 -5.5661 -5.5661 -5.4219 -5.4219 -5.3891 -5.3891 -5.2889 -5.2889 -5.1643 -5.1643 -5.1009 -5.1009 -5.0011 -5.0011 -4.8016 -4.8016 -0.4326 -0.4326 -0.3901 -0.3901 2.0987 2.0987 2.3276 2.3276 2.3776 2.3776 2.4293 2.4293 2.7476 2.7476 2.8341 2.8341 3.6425 3.6425 3.8692 3.8692 3.9578 3.9578 4.2004 4.2004 4.3345 4.3345 4.5261 4.5261 4.7187 4.7187 4.8132 4.8132 4.8832 4.8832 4.9684 4.9684 5.1031 5.1031 5.1990 5.1990 5.3229 5.3229 5.4592 5.4592 5.5361 5.5361 5.6347 5.6347 8.7607 8.7607 9.2021 9.2021 9.2848 9.2848 9.3285 9.3285 9.5094 9.5094 9.6545 9.6545 9.7635 9.7635 10.0748 10.0748 10.2847 10.2847 10.3823 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2559-0.3594 ( 13943 PWs) bands (ev): -21.1621 -21.1621 -21.1589 -21.1589 -20.7080 -20.7080 -20.6957 -20.6957 -7.9584 -7.9584 -7.9126 -7.9126 -7.6623 -7.6623 -7.5583 -7.5583 -7.1189 -7.1189 -6.9629 -6.9629 -6.4208 -6.4208 -6.2811 -6.2811 -6.0688 -6.0688 -5.9842 -5.9842 -5.8821 -5.8821 -5.7911 -5.7911 -5.6127 -5.6127 -5.5702 -5.5702 -5.4260 -5.4260 -5.3357 -5.3357 -5.1694 -5.1694 -5.0890 -5.0890 -4.9950 -4.9950 -4.8487 -4.8487 -0.4852 -0.4852 -0.3144 -0.3144 2.1844 2.1844 2.3199 2.3199 2.3653 2.3653 2.5726 2.5726 2.7380 2.7380 2.9717 2.9717 3.6955 3.6955 3.9397 3.9397 4.0262 4.0262 4.1340 4.1340 4.1983 4.1983 4.4423 4.4423 4.6267 4.6267 4.7654 4.7654 4.8747 4.8747 5.0054 5.0054 5.1005 5.1005 5.1714 5.1714 5.2642 5.2642 5.3767 5.3767 5.4462 5.4462 5.5831 5.5831 8.7125 8.7125 8.9176 8.9176 9.0482 9.0482 9.2345 9.2345 9.4578 9.4578 9.7583 9.7583 9.8882 9.8882 10.0849 10.0849 10.3284 10.3285 10.4364 10.4365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117 0.1782 ( 13964 PWs) bands (ev): -21.1608 -21.1608 -21.1603 -21.1603 -20.7075 -20.7075 -20.6960 -20.6960 -7.9627 -7.9627 -7.9285 -7.9285 -7.6868 -7.6868 -7.6270 -7.6270 -7.0549 -7.0549 -6.9600 -6.9600 -6.4403 -6.4403 -6.2659 -6.2659 -6.0143 -6.0143 -5.9735 -5.9735 -5.8575 -5.8575 -5.7668 -5.7668 -5.6615 -5.6615 -5.5788 -5.5788 -5.5044 -5.5044 -5.3444 -5.3444 -5.1137 -5.1137 -5.0679 -5.0679 -4.9905 -4.9905 -4.7826 -4.7826 -0.4491 -0.4491 -0.3119 -0.3119 2.1090 2.1090 2.2508 2.2508 2.4584 2.4584 2.5295 2.5295 2.6987 2.6987 2.9921 2.9921 3.6969 3.6969 3.7481 3.7481 3.9272 3.9272 4.1424 4.1424 4.4121 4.4121 4.4579 4.4579 4.6427 4.6427 4.7026 4.7026 4.8956 4.8956 4.9819 4.9819 5.0748 5.0748 5.1916 5.1916 5.2775 5.2775 5.3483 5.3483 5.4405 5.4405 5.4823 5.4823 8.5496 8.5496 8.7081 8.7081 8.8243 8.8243 9.1544 9.1544 9.3793 9.3793 9.6485 9.6485 9.9375 9.9375 10.0878 10.0878 10.2157 10.2157 10.6506 10.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117 0.4485 ( 13926 PWs) bands (ev): -21.1607 -21.1607 -21.1603 -21.1603 -20.7075 -20.7075 -20.6960 -20.6960 -7.9481 -7.9481 -7.9082 -7.9082 -7.6767 -7.6767 -7.6207 -7.6207 -7.0684 -7.0684 -6.9791 -6.9791 -6.4380 -6.4380 -6.3190 -6.3190 -6.1279 -6.1279 -6.0195 -6.0195 -5.9400 -5.9400 -5.8253 -5.8253 -5.5881 -5.5881 -5.4781 -5.4781 -5.3711 -5.3711 -5.2475 -5.2475 -5.1242 -5.1242 -5.0628 -5.0628 -5.0014 -5.0014 -4.8036 -4.8036 -0.4273 -0.4273 -0.3152 -0.3152 2.1323 2.1323 2.2274 2.2274 2.2686 2.2686 2.4578 2.4578 2.6938 2.6938 2.8650 2.8650 3.6623 3.6623 3.8399 3.8399 3.9786 3.9786 4.1216 4.1216 4.2258 4.2258 4.4853 4.4853 4.6433 4.6433 4.8648 4.8648 4.9282 4.9282 4.9878 4.9878 5.1559 5.1559 5.2456 5.2456 5.3253 5.3253 5.3908 5.3908 5.4719 5.4719 5.6019 5.6019 8.8661 8.8661 8.8977 8.8977 9.2039 9.2039 9.3044 9.3044 9.6212 9.6212 9.7584 9.7584 9.8268 9.8268 9.8758 9.8758 10.0785 10.0785 10.1717 10.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13940 PWs) bands (ev): -21.1606 -21.1606 -21.1606 -21.1606 -20.7019 -20.7019 -20.7019 -20.7019 -7.9285 -7.9285 -7.9285 -7.9285 -7.5748 -7.5748 -7.5748 -7.5748 -7.0572 -7.0572 -7.0572 -7.0572 -6.3591 -6.3591 -6.3591 -6.3591 -6.1205 -6.1205 -6.1205 -6.1205 -5.9148 -5.9148 -5.9148 -5.9148 -5.5316 -5.5316 -5.5316 -5.5316 -5.3591 -5.3591 -5.3591 -5.3591 -5.0753 -5.0753 -5.0753 -5.0753 -4.9014 -4.9014 -4.9014 -4.9014 -0.3227 -0.3227 -0.3227 -0.3227 2.2736 2.2736 2.2736 2.2736 2.4223 2.4223 2.4223 2.4223 2.8458 2.8458 2.8458 2.8458 3.6751 3.6751 3.6751 3.6751 4.1129 4.1129 4.1129 4.1129 4.3829 4.3829 4.3829 4.3829 4.5513 4.5513 4.5513 4.5513 4.8083 4.8083 4.8083 4.8083 5.0699 5.0699 5.0699 5.0699 5.3300 5.3300 5.3300 5.3300 5.6298 5.6298 5.6298 5.6298 9.0264 9.0264 9.0264 9.0264 9.3698 9.3698 9.3698 9.3698 9.7186 9.7186 9.7186 9.7186 9.8552 9.8552 9.8552 9.8552 10.3203 10.3203 10.3203 10.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2703 ( 13944 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7019 -20.7019 -20.7019 -20.7019 -7.9386 -7.9386 -7.9312 -7.9312 -7.5810 -7.5810 -7.5674 -7.5674 -7.0587 -7.0587 -7.0533 -7.0533 -6.3803 -6.3803 -6.3576 -6.3576 -6.1018 -6.1018 -6.0465 -6.0465 -5.8992 -5.8992 -5.8446 -5.8446 -5.5722 -5.5722 -5.5054 -5.5054 -5.3943 -5.3943 -5.3700 -5.3700 -5.1201 -5.1201 -5.1188 -5.1188 -4.9361 -4.9361 -4.9148 -4.9148 -0.2940 -0.2940 -0.2852 -0.2852 2.3195 2.3195 2.3218 2.3218 2.4499 2.4499 2.4588 2.4588 2.8441 2.8441 2.8459 2.8459 3.7552 3.7552 3.7801 3.7801 4.0158 4.0158 4.0399 4.0399 4.3454 4.3454 4.3600 4.3600 4.5479 4.5479 4.5631 4.5631 4.7931 4.7931 4.8230 4.8230 5.0011 5.0011 5.0270 5.0270 5.3154 5.3154 5.3562 5.3562 5.5368 5.5368 5.5492 5.5492 8.8159 8.8159 8.8230 8.8230 9.2151 9.2151 9.2183 9.2183 9.8132 9.8132 9.8299 9.8299 9.9801 9.9801 9.9874 9.9874 10.2594 10.2594 10.2779 10.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2559-0.0891 ( 13962 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7018 -20.7018 -20.7018 -20.7018 -7.9446 -7.9446 -7.9286 -7.9286 -7.6609 -7.6609 -7.5971 -7.5971 -7.0686 -7.0686 -6.9504 -6.9504 -6.4313 -6.4313 -6.3743 -6.3743 -6.0648 -6.0648 -6.0177 -6.0177 -5.9011 -5.9011 -5.8418 -5.8418 -5.6204 -5.6204 -5.4961 -5.4961 -5.4238 -5.4238 -5.3366 -5.3366 -5.1369 -5.1369 -5.1054 -5.1054 -4.8898 -4.8898 -4.8195 -4.8195 -0.2725 -0.2725 -0.2680 -0.2680 2.1918 2.1918 2.2074 2.2074 2.4656 2.4656 2.4758 2.4758 2.8639 2.8639 2.8688 2.8688 3.6676 3.6676 3.7162 3.7162 3.9429 3.9429 3.9580 3.9580 4.3697 4.3697 4.3852 4.3852 4.5724 4.5724 4.6434 4.6434 4.7908 4.7908 4.8001 4.8001 5.0457 5.0457 5.0473 5.0473 5.2163 5.2163 5.2856 5.2856 5.5692 5.5692 5.5787 5.5787 8.8341 8.8341 8.8387 8.8387 9.2137 9.2137 9.2227 9.2227 9.6859 9.6859 9.7069 9.7069 10.0391 10.0391 10.0423 10.0423 10.3169 10.3169 10.3203 10.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2559 0.1812 ( 13932 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7018 -20.7018 -20.7018 -20.7018 -7.9326 -7.9326 -7.9227 -7.9227 -7.6385 -7.6385 -7.5771 -7.5771 -7.1037 -7.1037 -6.9880 -6.9880 -6.4007 -6.4007 -6.3733 -6.3733 -6.1528 -6.1528 -6.0673 -6.0673 -5.9697 -5.9697 -5.9250 -5.9250 -5.4788 -5.4788 -5.4413 -5.4413 -5.2889 -5.2889 -5.2808 -5.2808 -5.1272 -5.1272 -5.1259 -5.1259 -4.9433 -4.9433 -4.8518 -4.8518 -0.2710 -0.2710 -0.2655 -0.2655 2.1669 2.1669 2.1713 2.1713 2.4737 2.4737 2.4771 2.4771 2.7662 2.7662 2.7731 2.7731 3.6746 3.6746 3.7151 3.7151 3.9971 3.9971 4.0288 4.0288 4.3349 4.3349 4.3440 4.3440 4.5488 4.5488 4.5840 4.5840 4.8770 4.8770 4.9356 4.9356 5.0570 5.0570 5.1062 5.1062 5.2906 5.2906 5.3170 5.3170 5.5094 5.5094 5.5222 5.5222 9.0611 9.0611 9.0732 9.0732 9.5054 9.5054 9.5105 9.5105 9.7815 9.7815 9.7930 9.7930 9.9553 9.9553 9.9947 9.9947 10.1908 10.1908 10.1931 10.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2559-0.3594 ( 13958 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7019 -20.7019 -20.7018 -20.7018 -7.9522 -7.9522 -7.9296 -7.9296 -7.6580 -7.6580 -7.5806 -7.5806 -7.0781 -7.0781 -6.9592 -6.9592 -6.4145 -6.4145 -6.4016 -6.4016 -6.0475 -6.0475 -6.0002 -6.0002 -5.8834 -5.8834 -5.8197 -5.8197 -5.5792 -5.5792 -5.5546 -5.5546 -5.3872 -5.3872 -5.3698 -5.3698 -5.1471 -5.1471 -5.0911 -5.0911 -4.9299 -4.9299 -4.8547 -4.8547 -0.2466 -0.2466 -0.2383 -0.2383 2.2299 2.2299 2.2345 2.2345 2.4443 2.4443 2.4770 2.4770 2.8388 2.8388 2.8695 2.8695 3.7163 3.7163 3.7606 3.7606 3.9472 3.9472 4.0116 4.0116 4.3247 4.3247 4.3471 4.3471 4.4844 4.4844 4.5046 4.5046 4.7878 4.7878 4.9025 4.9025 5.0790 5.0790 5.1124 5.1124 5.2828 5.2828 5.2869 5.2869 5.4364 5.4364 5.4834 5.4834 8.8564 8.8564 8.8749 8.8749 9.1811 9.1811 9.1842 9.1842 9.5203 9.5203 9.5329 9.5329 10.1276 10.1276 10.1387 10.1387 10.3671 10.3671 10.3908 10.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5117 0.1782 ( 13980 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7017 -20.7017 -20.7017 -20.7017 -7.9485 -7.9485 -7.9485 -7.9485 -7.6745 -7.6745 -7.6745 -7.6745 -6.9665 -6.9665 -6.9665 -6.9665 -6.4236 -6.4236 -6.4236 -6.4236 -6.0167 -6.0167 -6.0167 -6.0167 -5.7831 -5.7831 -5.7831 -5.7831 -5.6289 -5.6289 -5.6289 -5.6289 -5.4132 -5.4132 -5.4132 -5.4132 -5.0764 -5.0764 -5.0764 -5.0764 -4.8551 -4.8551 -4.8551 -4.8551 -0.2172 -0.2172 -0.2172 -0.2172 2.2001 2.2001 2.2001 2.2001 2.3791 2.3791 2.3791 2.3791 2.9420 2.9420 2.9420 2.9420 3.7183 3.7183 3.7183 3.7183 3.8356 3.8356 3.8356 3.8356 4.3755 4.3755 4.3755 4.3755 4.5988 4.5988 4.5988 4.5988 4.7997 4.7997 4.7997 4.7997 5.0213 5.0213 5.0213 5.0213 5.2546 5.2546 5.2546 5.2546 5.4419 5.4419 5.4419 5.4419 8.6029 8.6029 8.6029 8.6029 9.1418 9.1418 9.1418 9.1418 9.5981 9.5981 9.5981 9.5981 10.2842 10.2842 10.2842 10.2842 10.5736 10.5736 10.5736 10.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5117 0.4485 ( 13938 PWs) bands (ev): -21.1605 -21.1605 -21.1605 -21.1605 -20.7018 -20.7018 -20.7018 -20.7018 -7.9382 -7.9382 -7.9306 -7.9306 -7.6605 -7.6605 -7.6484 -7.6484 -7.0093 -7.0093 -7.0033 -7.0033 -6.4276 -6.4276 -6.4098 -6.4098 -6.1065 -6.1065 -6.0699 -6.0699 -5.9325 -5.9325 -5.8944 -5.8944 -5.5291 -5.5291 -5.4720 -5.4720 -5.2895 -5.2895 -5.2889 -5.2889 -5.1018 -5.1018 -5.0456 -5.0456 -4.8960 -4.8960 -4.8804 -4.8804 -0.2233 -0.2233 -0.2182 -0.2182 2.1063 2.1063 2.1156 2.1156 2.4445 2.4445 2.4764 2.4764 2.7301 2.7301 2.7534 2.7534 3.6454 3.6454 3.6655 3.6655 4.0486 4.0486 4.0640 4.0640 4.3443 4.3443 4.3557 4.3557 4.4196 4.4196 4.4597 4.4597 4.8740 4.8740 4.9403 4.9403 5.1390 5.1390 5.1793 5.1793 5.3173 5.3173 5.3177 5.3177 5.4069 5.4069 5.4120 5.4120 8.9810 8.9810 9.0146 9.0146 9.3917 9.3917 9.4170 9.4170 9.7626 9.7626 9.7650 9.7650 10.0560 10.0560 10.0624 10.0624 10.4005 10.4005 10.4008 10.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6943 ev ! total energy = -442.09421483 Ry Harris-Foulkes estimate = -442.09421483 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.14877696 Ry hartree contribution = 48.02251502 Ry xc contribution = -145.77629223 Ry ewald contribution = -328.19166067 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2SiSe4.save init_run : 5.44s CPU 5.62s WALL ( 1 calls) electrons : 228.91s CPU 230.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.93s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 200.26s CPU 201.76s WALL ( 12 calls) sum_band : 27.04s CPU 27.28s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.10s WALL ( 12 calls) newd : 1.43s CPU 1.45s WALL ( 12 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 525 calls) cegterg : 196.25s CPU 197.60s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.14s WALL ( 252 calls) addusdens : 0.80s CPU 0.81s WALL ( 12 calls) Called by *egterg: h_psi : 126.58s CPU 127.75s WALL ( 1312 calls) s_psi : 8.86s CPU 8.94s WALL ( 1312 calls) g_psi : 0.14s CPU 0.13s WALL ( 1039 calls) cdiaghg : 45.89s CPU 45.92s WALL ( 1270 calls) cegterg:over : 7.41s CPU 7.47s WALL ( 1039 calls) cegterg:upda : 4.81s CPU 4.92s WALL ( 1039 calls) cegterg:last : 1.65s CPU 1.68s WALL ( 252 calls) cdiaghg:chol : 1.89s CPU 1.81s WALL ( 1270 calls) cdiaghg:inve : 1.29s CPU 1.34s WALL ( 1270 calls) cdiaghg:para : 3.14s CPU 3.11s WALL ( 2540 calls) Called by h_psi: h_psi:vloc : 112.66s CPU 113.81s WALL ( 1312 calls) h_psi:vnl : 13.77s CPU 13.73s WALL ( 1312 calls) add_vuspsi : 6.73s CPU 6.63s WALL ( 1312 calls) General routines calbec : 9.52s CPU 9.59s WALL ( 1564 calls) fft : 0.30s CPU 0.31s WALL ( 366 calls) ffts : 0.08s CPU 0.08s WALL ( 96 calls) fftw : 129.76s CPU 131.12s WALL ( 384204 calls) interpolate : 0.17s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 85.61s CPU 86.38s WALL ( 384666 calls) PWSCF : 4m 4.78s CPU 4m11.42s WALL This run was terminated on: 22:27:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=