Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:53 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 94 25 5692 5577 796 Max 96 95 26 5697 5596 800 Sum 3435 3391 933 204973 201125 28759 bravais-lattice index = 14 lattice parameter (alat) = 11.6350 a.u. unit-cell volume = 2080.9429 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.635043 celldm(2)= 0.983596 celldm(3)= 1.343999 celldm(4)= 0.034551 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 0.983596 0.000000 ) a(3) = ( 0.000000 0.046436 1.343196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.016678 -0.035148 ) b(3) = ( 0.000000 0.000000 0.744493 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Cs 9.00 132.90550 Cs( 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 0.2481643), wk = 0.0416667 k( 3) = ( 0.0000000 0.2541694 -0.0087870), wk = 0.0416667 k( 4) = ( 0.0000000 0.2541694 0.2393773), wk = 0.0416667 k( 5) = ( 0.0000000 0.2541694 -0.2569512), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5083388 0.0175739), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5083388 0.2657382), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2481643), wk = 0.0833333 k( 10) = ( 0.2500000 0.2541694 -0.0087870), wk = 0.0833333 k( 11) = ( 0.2500000 0.2541694 0.2393773), wk = 0.0833333 k( 12) = ( 0.2500000 0.2541694 -0.2569512), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5083388 0.0175739), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5083388 0.2657382), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2481643), wk = 0.0416667 k( 17) = ( -0.5000000 0.2541694 -0.0087870), wk = 0.0416667 k( 18) = ( -0.5000000 0.2541694 0.2393773), wk = 0.0416667 k( 19) = ( -0.5000000 0.2541694 -0.2569512), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5083388 0.0175739), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5083388 0.2657382), 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: 204973 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 201125 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.98 Mb ( 1458, 134) NL pseudopotentials 4.63 Mb ( 729, 416) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5696) G-vector shells 0.04 Mb ( 5486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.92 Mb ( 1458, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.70 Mb ( 416, 2, 134) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.83420, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 180.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 44.7 secs total energy = -651.10829951 Ry Harris-Foulkes estimate = -654.58671180 Ry estimated scf accuracy < 4.46700766 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 5.2 total cpu time spent up to now is 82.1 secs total energy = -651.80668598 Ry Harris-Foulkes estimate = -655.01974876 Ry estimated scf accuracy < 7.15160369 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 5.6 total cpu time spent up to now is 112.9 secs total energy = -653.18281675 Ry Harris-Foulkes estimate = -653.21383186 Ry estimated scf accuracy < 0.06139869 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 6.4 total cpu time spent up to now is 159.9 secs total energy = -653.29153095 Ry Harris-Foulkes estimate = -653.31684206 Ry estimated scf accuracy < 0.06813174 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 5.2 total cpu time spent up to now is 185.3 secs total energy = -653.29638292 Ry Harris-Foulkes estimate = -653.30065024 Ry estimated scf accuracy < 0.01044496 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-06, avg # of iterations = 4.7 total cpu time spent up to now is 217.0 secs total energy = -653.30007876 Ry Harris-Foulkes estimate = -653.30057278 Ry estimated scf accuracy < 0.00100709 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 6.3 total cpu time spent up to now is 252.6 secs total energy = -653.30029369 Ry Harris-Foulkes estimate = -653.30054662 Ry estimated scf accuracy < 0.00061379 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 4.3 total cpu time spent up to now is 279.3 secs total energy = -653.30040854 Ry Harris-Foulkes estimate = -653.30042604 Ry estimated scf accuracy < 0.00005407 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 309.1 secs total energy = -653.30042257 Ry Harris-Foulkes estimate = -653.30042472 Ry estimated scf accuracy < 0.00000529 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 339.7 secs total energy = -653.30042442 Ry Harris-Foulkes estimate = -653.30042443 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 381.6 secs total energy = -653.30042458 Ry Harris-Foulkes estimate = -653.30042458 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 3.4 total cpu time spent up to now is 407.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25137 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3706 -16.3706 -16.3631 -16.3631 -16.2051 -16.2051 -16.2006 -16.2006 -16.1740 -16.1740 -16.1619 -16.1619 -14.2456 -14.2456 -13.8584 -13.8584 -13.7258 -13.7258 -13.5747 -13.5747 -13.3269 -13.3269 -13.3123 -13.3123 -11.6391 -11.6391 -11.6261 -11.6261 -11.5738 -11.5738 -11.5509 -11.5509 -11.3889 -11.3889 -11.3677 -11.3677 -2.7557 -2.7557 -2.7274 -2.7274 -2.6193 -2.6193 -2.3736 -2.3736 -2.3297 -2.3297 -2.0080 -2.0080 -1.5209 -1.5209 -1.3012 -1.3012 -1.2564 -1.2564 -1.1791 -1.1791 -1.0714 -1.0714 -0.8355 -0.8355 -0.6478 -0.6478 -0.5514 -0.5514 0.8965 0.8965 0.9661 0.9661 1.1364 1.1364 1.1857 1.1857 1.2730 1.2730 1.3770 1.3770 3.4720 3.4720 3.4936 3.4936 3.6480 3.6480 3.6546 3.6546 3.8386 3.8386 3.9602 3.9602 4.1192 4.1192 4.1212 4.1212 4.1823 4.1823 4.2051 4.2051 4.6655 4.6655 4.7430 4.7430 4.7891 4.7891 4.7990 4.7990 4.8100 4.8100 4.9055 4.9055 9.0272 9.0272 10.2407 10.2407 10.3826 10.3826 10.4417 10.4417 10.6975 10.6975 11.1012 11.1012 11.3987 11.3987 11.4081 11.4081 11.4527 11.4527 11.8813 11.8813 12.4114 12.4116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2482 ( 25180 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3706 -16.3706 -16.3632 -16.3632 -16.2052 -16.2052 -16.2008 -16.2008 -16.1741 -16.1741 -16.1619 -16.1619 -14.1685 -14.1685 -13.9717 -13.9717 -13.6997 -13.6997 -13.5928 -13.5928 -13.3265 -13.3265 -13.3006 -13.3006 -11.6315 -11.6315 -11.6170 -11.6170 -11.5742 -11.5742 -11.5409 -11.5409 -11.3880 -11.3880 -11.3686 -11.3686 -2.8547 -2.8547 -2.7203 -2.7203 -2.6145 -2.6145 -2.4408 -2.4408 -2.2584 -2.2584 -2.0195 -2.0195 -1.5358 -1.5358 -1.4543 -1.4543 -1.2747 -1.2747 -1.2030 -1.2030 -1.0122 -1.0122 -0.8008 -0.8008 -0.5702 -0.5702 -0.5111 -0.5111 0.9533 0.9533 1.0740 1.0740 1.1551 1.1551 1.2376 1.2376 1.3615 1.3615 1.5017 1.5017 3.3350 3.3350 3.5836 3.5836 3.6105 3.6105 3.6373 3.6373 3.7235 3.7235 3.8541 3.8541 3.9735 3.9735 4.1136 4.1136 4.1500 4.1500 4.2113 4.2113 4.6693 4.6693 4.7192 4.7192 4.7616 4.7616 4.7843 4.7843 4.8456 4.8456 4.8814 4.8814 9.5147 9.5147 10.2404 10.2404 10.3431 10.3431 10.6087 10.6087 10.6417 10.6417 11.0110 11.0110 11.2711 11.2711 11.4987 11.4987 11.7231 11.7231 11.8717 11.8717 12.0061 12.0061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0088 ( 25145 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3715 -16.3715 -16.3636 -16.3636 -16.2066 -16.2066 -16.2010 -16.2010 -16.1741 -16.1741 -16.1620 -16.1620 -14.1775 -14.1775 -13.8653 -13.8653 -13.7287 -13.7287 -13.5825 -13.5825 -13.3959 -13.3959 -13.2882 -13.2882 -11.6500 -11.6500 -11.6284 -11.6284 -11.5890 -11.5890 -11.5542 -11.5542 -11.3876 -11.3876 -11.3680 -11.3680 -2.8030 -2.8030 -2.7109 -2.7109 -2.5679 -2.5679 -2.4310 -2.4310 -2.2551 -2.2551 -2.0037 -2.0037 -1.5137 -1.5137 -1.3480 -1.3480 -1.2444 -1.2444 -1.0997 -1.0997 -1.0133 -1.0133 -0.8017 -0.8017 -0.6401 -0.6401 -0.4989 -0.4989 0.9541 0.9541 1.0022 1.0022 1.1277 1.1277 1.2191 1.2191 1.2803 1.2803 1.4417 1.4417 3.3257 3.3257 3.4410 3.4410 3.6551 3.6551 3.6891 3.6891 3.7348 3.7348 3.8811 3.8811 3.9377 3.9377 4.0805 4.0805 4.1411 4.1411 4.1824 4.1824 4.6241 4.6241 4.6780 4.6780 4.7017 4.7017 4.7738 4.7738 4.7905 4.7905 4.9000 4.9000 9.6044 9.6044 10.4282 10.4282 10.4567 10.4567 10.6495 10.6495 10.7832 10.7832 11.1330 11.1330 11.1701 11.1701 11.4667 11.4667 11.7852 11.7852 12.0567 12.0567 12.1183 12.1183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2394 ( 25123 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3715 -16.3715 -16.3636 -16.3636 -16.2066 -16.2066 -16.2011 -16.2011 -16.1741 -16.1741 -16.1620 -16.1620 -14.1057 -14.1057 -13.9459 -13.9459 -13.7183 -13.7183 -13.6101 -13.6101 -13.3941 -13.3941 -13.2816 -13.2816 -11.6539 -11.6539 -11.6150 -11.6150 -11.5739 -11.5739 -11.5514 -11.5514 -11.3869 -11.3869 -11.3686 -11.3686 -2.8417 -2.8417 -2.7551 -2.7551 -2.5645 -2.5645 -2.4326 -2.4326 -2.2481 -2.2481 -1.9990 -1.9990 -1.5636 -1.5636 -1.3649 -1.3649 -1.2881 -1.2881 -1.1692 -1.1692 -1.0064 -1.0064 -0.7834 -0.7834 -0.5638 -0.5638 -0.4920 -0.4920 1.0052 1.0052 1.0639 1.0639 1.2126 1.2126 1.3036 1.3036 1.4217 1.4217 1.4862 1.4862 3.3465 3.3465 3.4274 3.4274 3.6150 3.6150 3.6318 3.6318 3.7240 3.7240 3.7577 3.7577 3.9389 3.9389 3.9853 3.9853 4.0721 4.0721 4.1725 4.1725 4.6130 4.6130 4.6367 4.6367 4.6648 4.6648 4.7406 4.7406 4.8278 4.8278 4.9138 4.9138 9.9894 9.9894 10.5805 10.5805 10.6933 10.6933 10.7167 10.7167 10.8403 10.8403 11.0960 11.0960 11.1434 11.1434 11.3597 11.3597 11.5755 11.5755 11.8246 11.8246 11.8403 11.8403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2570 ( 25147 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3715 -16.3715 -16.3636 -16.3636 -16.2066 -16.2066 -16.2011 -16.2011 -16.1741 -16.1741 -16.1620 -16.1620 -14.1073 -14.1073 -13.9323 -13.9323 -13.7269 -13.7269 -13.6262 -13.6262 -13.3879 -13.3879 -13.2745 -13.2745 -11.6578 -11.6578 -11.6011 -11.6011 -11.5868 -11.5868 -11.5489 -11.5489 -11.3868 -11.3868 -11.3688 -11.3688 -2.8681 -2.8681 -2.7236 -2.7236 -2.5795 -2.5795 -2.4087 -2.4087 -2.2686 -2.2686 -1.9950 -1.9950 -1.5751 -1.5751 -1.4334 -1.4334 -1.2684 -1.2684 -1.1042 -1.1042 -1.0053 -1.0053 -0.7785 -0.7785 -0.5902 -0.5902 -0.4560 -0.4560 0.9381 0.9381 1.1315 1.1315 1.2223 1.2223 1.2888 1.2888 1.4376 1.4376 1.4772 1.4772 3.2804 3.2804 3.4306 3.4306 3.6228 3.6228 3.6641 3.6641 3.7373 3.7373 3.7975 3.7975 3.8803 3.8803 3.9768 3.9768 4.0792 4.0792 4.1619 4.1619 4.5930 4.5930 4.6847 4.6847 4.6957 4.6957 4.7189 4.7189 4.8210 4.8210 4.8875 4.8875 9.9747 9.9747 10.3898 10.3898 10.4916 10.4916 10.7053 10.7053 10.7729 10.7729 11.2454 11.2454 11.3370 11.3370 11.6629 11.6629 11.6958 11.6958 11.7665 11.7665 11.9725 11.9725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5083 0.0176 ( 25156 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3723 -16.3723 -16.3643 -16.3643 -16.2074 -16.2074 -16.2020 -16.2020 -16.1742 -16.1742 -16.1620 -16.1620 -14.0661 -14.0661 -13.9282 -13.9282 -13.7163 -13.7163 -13.5939 -13.5939 -13.4431 -13.4431 -13.2845 -13.2845 -11.6552 -11.6552 -11.6393 -11.6393 -11.5978 -11.5978 -11.5609 -11.5609 -11.3862 -11.3862 -11.3683 -11.3683 -2.7873 -2.7873 -2.7310 -2.7310 -2.5862 -2.5862 -2.4566 -2.4566 -2.1099 -2.1099 -2.0661 -2.0661 -1.5117 -1.5117 -1.4808 -1.4808 -1.0924 -1.0924 -1.0551 -1.0551 -0.9052 -0.9052 -0.7219 -0.7219 -0.6643 -0.6643 -0.4804 -0.4804 0.9742 0.9742 1.0439 1.0439 1.1309 1.1309 1.1845 1.1845 1.3222 1.3222 1.5255 1.5255 3.2601 3.2601 3.3046 3.3046 3.5577 3.5577 3.6357 3.6357 3.6798 3.6798 3.7453 3.7453 3.9923 3.9923 4.0395 4.0395 4.1002 4.1002 4.1175 4.1175 4.5003 4.5003 4.6414 4.6414 4.7207 4.7207 4.7399 4.7399 4.7777 4.7777 4.9009 4.9009 10.3976 10.3976 10.4844 10.4844 10.6396 10.6396 10.8071 10.8071 10.9633 10.9633 11.2509 11.2509 11.2530 11.2530 11.3952 11.3952 11.5936 11.5936 11.6651 11.6651 12.1124 12.1124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5083 0.2657 ( 25179 PWs) bands (ev): -44.2891 -44.2891 -44.2877 -44.2877 -16.3723 -16.3723 -16.3643 -16.3643 -16.2075 -16.2075 -16.2020 -16.2020 -16.1742 -16.1742 -16.1621 -16.1621 -14.0099 -14.0099 -13.9192 -13.9192 -13.7506 -13.7506 -13.6719 -13.6719 -13.4206 -13.4206 -13.2788 -13.2788 -11.6677 -11.6677 -11.6134 -11.6134 -11.5857 -11.5857 -11.5581 -11.5581 -11.3857 -11.3857 -11.3688 -11.3688 -2.8254 -2.8254 -2.7442 -2.7442 -2.6066 -2.6066 -2.4462 -2.4462 -2.0917 -2.0917 -2.0711 -2.0711 -1.6080 -1.6080 -1.4664 -1.4664 -1.1221 -1.1221 -1.0750 -1.0750 -0.9661 -0.9661 -0.6890 -0.6890 -0.6548 -0.6548 -0.4664 -0.4664 0.9773 0.9773 1.1043 1.1043 1.2796 1.2796 1.3864 1.3864 1.4315 1.4315 1.5093 1.5093 3.2445 3.2445 3.3487 3.3487 3.5618 3.5618 3.5851 3.5851 3.6570 3.6570 3.7776 3.7776 3.8120 3.8120 3.9619 3.9619 4.0464 4.0464 4.0911 4.0911 4.5005 4.5005 4.5829 4.5829 4.6344 4.6344 4.7754 4.7754 4.7834 4.7834 4.9187 4.9187 10.5380 10.5380 10.6082 10.6082 10.8819 10.8819 10.9584 10.9584 11.0456 11.0456 11.2079 11.2079 11.2391 11.2391 11.3067 11.3067 11.5819 11.5819 11.7868 11.7868 11.9048 11.9048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25135 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3697 -16.3697 -16.3641 -16.3641 -16.2053 -16.2053 -16.1976 -16.1976 -16.1749 -16.1749 -16.1650 -16.1650 -14.1765 -14.1765 -13.8750 -13.8750 -13.7263 -13.7263 -13.5899 -13.5899 -13.3440 -13.3440 -13.3344 -13.3344 -11.6495 -11.6495 -11.6359 -11.6359 -11.5746 -11.5746 -11.5481 -11.5481 -11.3929 -11.3929 -11.3727 -11.3727 -2.7916 -2.7916 -2.7050 -2.7050 -2.5655 -2.5655 -2.4336 -2.4336 -2.2229 -2.2229 -1.9999 -1.9999 -1.5150 -1.5150 -1.3614 -1.3614 -1.2197 -1.2197 -1.0364 -1.0364 -0.9681 -0.9681 -0.8333 -0.8333 -0.6716 -0.6716 -0.5088 -0.5088 0.9476 0.9476 1.0133 1.0133 1.1556 1.1556 1.1884 1.1884 1.2545 1.2545 1.3394 1.3394 3.4533 3.4533 3.4832 3.4832 3.5600 3.5600 3.6020 3.6020 3.8292 3.8292 3.9216 3.9216 3.9416 3.9416 4.0259 4.0259 4.0710 4.0710 4.1262 4.1262 4.6421 4.6421 4.6493 4.6493 4.6690 4.6690 4.7725 4.7725 4.7878 4.7878 4.8083 4.8083 9.5397 9.5397 10.3863 10.3863 10.5512 10.5512 10.7028 10.7028 10.7881 10.7881 11.0614 11.0614 11.2783 11.2783 11.6336 11.6336 11.7187 11.7187 12.0752 12.0752 12.3054 12.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2482 ( 25152 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3697 -16.3697 -16.3642 -16.3642 -16.2054 -16.2054 -16.1976 -16.1976 -16.1749 -16.1749 -16.1650 -16.1650 -14.1046 -14.1046 -13.9350 -13.9350 -13.7367 -13.7367 -13.6326 -13.6326 -13.3393 -13.3393 -13.3154 -13.3154 -11.6386 -11.6386 -11.6281 -11.6281 -11.5675 -11.5675 -11.5430 -11.5430 -11.3925 -11.3925 -11.3765 -11.3765 -2.8474 -2.8474 -2.7357 -2.7357 -2.5855 -2.5855 -2.4149 -2.4149 -2.2202 -2.2202 -1.9887 -1.9887 -1.5962 -1.5962 -1.4170 -1.4170 -1.2100 -1.2100 -1.0870 -1.0870 -0.9499 -0.9499 -0.8150 -0.8150 -0.5976 -0.5976 -0.4862 -0.4862 0.9645 0.9645 1.1048 1.1048 1.1837 1.1837 1.2881 1.2881 1.3392 1.3392 1.4849 1.4849 3.3437 3.3437 3.5333 3.5333 3.5735 3.5735 3.5961 3.5961 3.7176 3.7176 3.7755 3.7755 3.9315 3.9315 3.9868 3.9868 4.0261 4.0261 4.1008 4.1008 4.5991 4.5991 4.6116 4.6116 4.6819 4.6819 4.7451 4.7451 4.7999 4.7999 4.8118 4.8118 9.9445 9.9445 10.3939 10.3939 10.6418 10.6418 10.6973 10.6973 10.8601 10.8601 11.1704 11.1704 11.3354 11.3354 11.4555 11.4555 11.7761 11.7761 11.9022 11.9022 12.1237 12.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0088 ( 25146 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3707 -16.3707 -16.3647 -16.3647 -16.2067 -16.2067 -16.1984 -16.1984 -16.1746 -16.1746 -16.1647 -16.1647 -14.1162 -14.1162 -13.8759 -13.8759 -13.7159 -13.7159 -13.5978 -13.5978 -13.4050 -13.4050 -13.3235 -13.3235 -11.6603 -11.6603 -11.6385 -11.6385 -11.5886 -11.5886 -11.5552 -11.5552 -11.3951 -11.3951 -11.3771 -11.3771 -2.8052 -2.8052 -2.6941 -2.6941 -2.5322 -2.5322 -2.4357 -2.4357 -2.2004 -2.2004 -1.9945 -1.9945 -1.4529 -1.4529 -1.3272 -1.3272 -1.2074 -1.2074 -1.0409 -1.0409 -0.9200 -0.9200 -0.7999 -0.7999 -0.6277 -0.6277 -0.4620 -0.4620 0.9669 0.9669 1.0267 1.0267 1.1023 1.1023 1.1757 1.1757 1.2429 1.2429 1.3684 1.3684 3.3175 3.3175 3.4490 3.4490 3.5121 3.5121 3.6046 3.6046 3.7298 3.7298 3.8775 3.8775 3.9413 3.9413 3.9731 3.9731 4.0099 4.0099 4.1313 4.1313 4.5883 4.5883 4.5993 4.5993 4.6727 4.6727 4.7041 4.7041 4.7466 4.7466 4.8230 4.8230 9.9802 9.9802 10.3899 10.3899 10.6120 10.6120 10.7854 10.7854 10.9572 10.9572 11.1184 11.1184 11.3575 11.3575 11.4555 11.4555 11.9351 11.9351 12.0503 12.0503 12.2637 12.2637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2394 ( 25152 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3707 -16.3707 -16.3648 -16.3648 -16.2067 -16.2067 -16.1984 -16.1984 -16.1747 -16.1747 -16.1647 -16.1647 -14.0489 -14.0489 -13.9141 -13.9141 -13.7364 -13.7364 -13.6388 -13.6388 -13.4006 -13.4006 -13.3137 -13.3137 -11.6576 -11.6576 -11.6283 -11.6283 -11.5781 -11.5781 -11.5527 -11.5527 -11.3940 -11.3940 -11.3761 -11.3761 -2.8417 -2.8417 -2.7269 -2.7269 -2.5545 -2.5545 -2.4122 -2.4122 -2.1986 -2.1986 -1.9828 -1.9828 -1.5130 -1.5130 -1.3561 -1.3561 -1.1994 -1.1994 -1.1003 -1.1003 -0.9541 -0.9541 -0.7739 -0.7739 -0.6014 -0.6014 -0.4625 -0.4625 0.9673 0.9673 1.0989 1.0989 1.1834 1.1834 1.3104 1.3104 1.3477 1.3477 1.4733 1.4733 3.3646 3.3646 3.4018 3.4018 3.5141 3.5141 3.6138 3.6138 3.6599 3.6599 3.7986 3.7986 3.8815 3.8815 3.9308 3.9308 3.9674 3.9674 4.0472 4.0472 4.5958 4.5958 4.6183 4.6183 4.6230 4.6230 4.6868 4.6868 4.7333 4.7333 4.8088 4.8088 10.2623 10.2623 10.5901 10.5901 10.7005 10.7005 10.8630 10.8630 11.0109 11.0109 11.2060 11.2060 11.3372 11.3372 11.3772 11.3772 11.7106 11.7106 11.8095 11.8095 12.0729 12.0730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2570 ( 25136 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3707 -16.3707 -16.3648 -16.3648 -16.2067 -16.2067 -16.1984 -16.1984 -16.1747 -16.1747 -16.1647 -16.1647 -14.0509 -14.0509 -13.9025 -13.9025 -13.7447 -13.7447 -13.6445 -13.6445 -13.4021 -13.4021 -13.3082 -13.3082 -11.6619 -11.6619 -11.6170 -11.6170 -11.5832 -11.5832 -11.5512 -11.5512 -11.3932 -11.3932 -11.3798 -11.3798 -2.8512 -2.8512 -2.7212 -2.7212 -2.5518 -2.5518 -2.4081 -2.4081 -2.2098 -2.2098 -1.9782 -1.9782 -1.5353 -1.5353 -1.3653 -1.3653 -1.2144 -1.2144 -1.0667 -1.0667 -0.9518 -0.9518 -0.7717 -0.7717 -0.5973 -0.5973 -0.4336 -0.4336 0.9447 0.9447 1.1230 1.1230 1.1947 1.1947 1.2896 1.2896 1.3571 1.3571 1.4639 1.4639 3.2954 3.2954 3.3893 3.3893 3.5839 3.5839 3.6092 3.6092 3.6870 3.6870 3.8019 3.8019 3.8608 3.8608 3.9292 3.9292 3.9894 3.9894 4.0247 4.0247 4.5313 4.5313 4.6058 4.6058 4.6662 4.6662 4.7176 4.7176 4.7287 4.7287 4.7987 4.7987 10.1948 10.1948 10.3032 10.3032 10.7352 10.7352 10.9147 10.9147 10.9874 10.9874 11.2727 11.2727 11.4770 11.4770 11.6407 11.6407 11.6787 11.6787 11.9388 11.9388 12.0333 12.0333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5083 0.0176 ( 25154 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3716 -16.3716 -16.3656 -16.3656 -16.2078 -16.2078 -16.1995 -16.1995 -16.1744 -16.1744 -16.1643 -16.1643 -14.0223 -14.0223 -13.9120 -13.9120 -13.6995 -13.6995 -13.6075 -13.6075 -13.4507 -13.4507 -13.3309 -13.3309 -11.6643 -11.6643 -11.6423 -11.6423 -11.6043 -11.6043 -11.5657 -11.5657 -11.3971 -11.3971 -11.3816 -11.3816 -2.7706 -2.7706 -2.7131 -2.7131 -2.5468 -2.5468 -2.4482 -2.4482 -2.1007 -2.1007 -2.0284 -2.0284 -1.4449 -1.4449 -1.3258 -1.3258 -1.1354 -1.1354 -1.0136 -1.0136 -0.8460 -0.8460 -0.7391 -0.7391 -0.5909 -0.5909 -0.4280 -0.4280 0.9483 0.9483 1.0438 1.0438 1.1191 1.1191 1.1334 1.1334 1.1923 1.1923 1.3882 1.3882 3.2842 3.2842 3.2965 3.2965 3.4729 3.4729 3.5445 3.5445 3.7166 3.7166 3.7531 3.7531 3.9200 3.9200 3.9409 3.9409 4.0168 4.0168 4.1163 4.1163 4.4846 4.4846 4.5221 4.5221 4.6913 4.6913 4.7003 4.7003 4.7864 4.7864 4.8009 4.8009 10.4369 10.4369 10.4901 10.4901 10.8044 10.8044 10.9780 10.9780 11.1302 11.1302 11.2757 11.2757 11.4450 11.4450 11.4727 11.4727 11.5119 11.5119 11.7261 11.7261 12.2211 12.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5083 0.2657 ( 25129 PWs) bands (ev): -44.2889 -44.2889 -44.2879 -44.2879 -16.3716 -16.3716 -16.3656 -16.3656 -16.2078 -16.2078 -16.1995 -16.1995 -16.1744 -16.1744 -16.1643 -16.1643 -13.9696 -13.9696 -13.8935 -13.8935 -13.7399 -13.7399 -13.6725 -13.6725 -13.4412 -13.4412 -13.3255 -13.3255 -11.6703 -11.6703 -11.6209 -11.6209 -11.5970 -11.5970 -11.5639 -11.5639 -11.3952 -11.3952 -11.3790 -11.3790 -2.8005 -2.8005 -2.7312 -2.7312 -2.5697 -2.5697 -2.4326 -2.4326 -2.0949 -2.0949 -2.0191 -2.0191 -1.4845 -1.4845 -1.3475 -1.3475 -1.1561 -1.1561 -1.0588 -1.0588 -0.9012 -0.9012 -0.7157 -0.7157 -0.6177 -0.6177 -0.4298 -0.4298 0.9649 0.9649 1.0990 1.0990 1.1807 1.1807 1.3166 1.3166 1.3697 1.3697 1.4310 1.4310 3.2830 3.2830 3.3565 3.3565 3.4514 3.4514 3.5899 3.5899 3.6431 3.6431 3.7734 3.7734 3.8241 3.8241 3.8682 3.8682 3.9273 3.9273 4.0217 4.0217 4.4942 4.4942 4.5406 4.5406 4.6587 4.6587 4.6912 4.6912 4.7156 4.7156 4.8167 4.8167 10.3810 10.3810 10.6084 10.6084 10.9541 10.9541 11.0749 11.0749 11.1476 11.1476 11.2242 11.2242 11.4487 11.4487 11.5286 11.5286 11.6879 11.6879 11.8856 11.8856 11.9640 11.9640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25070 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3669 -16.3669 -16.3669 -16.3669 -16.2005 -16.2005 -16.2005 -16.2005 -16.1714 -16.1714 -16.1714 -16.1714 -14.0115 -14.0115 -14.0115 -14.0115 -13.6564 -13.6564 -13.6564 -13.6564 -13.3561 -13.3561 -13.3561 -13.3561 -11.6552 -11.6552 -11.6552 -11.6552 -11.5570 -11.5570 -11.5570 -11.5570 -11.3885 -11.3885 -11.3885 -11.3885 -2.7418 -2.7418 -2.7418 -2.7418 -2.5067 -2.5067 -2.5067 -2.5067 -2.0658 -2.0658 -2.0658 -2.0658 -1.4938 -1.4938 -1.4938 -1.4938 -1.0013 -1.0013 -1.0013 -1.0013 -0.8271 -0.8271 -0.8271 -0.8271 -0.6018 -0.6018 -0.6018 -0.6018 1.0795 1.0795 1.0795 1.0795 1.1905 1.1905 1.1905 1.1905 1.2147 1.2147 1.2147 1.2147 3.4306 3.4306 3.4306 3.4306 3.4923 3.4923 3.4923 3.4923 3.7258 3.7258 3.7258 3.7258 3.9814 3.9814 3.9814 3.9814 4.0212 4.0212 4.0212 4.0212 4.5362 4.5362 4.5362 4.5362 4.6788 4.6788 4.6788 4.6788 4.7875 4.7875 4.7875 4.7875 10.3470 10.3470 10.3470 10.3470 10.7825 10.7825 10.7825 10.7825 11.2206 11.2206 11.2206 11.2206 11.4589 11.4589 11.4589 11.4589 11.8239 11.8239 11.8239 11.8239 12.2429 12.2429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2482 ( 25148 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3670 -16.3670 -16.3670 -16.3670 -16.2005 -16.2005 -16.2005 -16.2005 -16.1715 -16.1715 -16.1715 -16.1715 -13.9627 -13.9627 -13.9626 -13.9626 -13.7334 -13.7334 -13.7333 -13.7333 -13.3375 -13.3375 -13.3375 -13.3375 -11.6447 -11.6447 -11.6438 -11.6438 -11.5498 -11.5498 -11.5488 -11.5488 -11.3927 -11.3927 -11.3927 -11.3927 -2.7864 -2.7864 -2.7750 -2.7750 -2.5202 -2.5202 -2.5048 -2.5048 -2.0561 -2.0561 -2.0463 -2.0463 -1.5661 -1.5661 -1.5505 -1.5505 -0.9960 -0.9960 -0.9750 -0.9750 -0.8604 -0.8604 -0.8136 -0.8136 -0.6023 -0.6023 -0.5741 -0.5741 1.0972 1.0972 1.1024 1.1024 1.2107 1.2107 1.2160 1.2160 1.4117 1.4117 1.4197 1.4197 3.4160 3.4160 3.4179 3.4179 3.4957 3.4957 3.5010 3.5010 3.6878 3.6878 3.6880 3.6880 3.8482 3.8482 3.8502 3.8502 4.0130 4.0130 4.0178 4.0178 4.5085 4.5085 4.5113 4.5113 4.6474 4.6474 4.6475 4.6475 4.7908 4.7908 4.7954 4.7954 10.5835 10.5835 10.5921 10.5921 10.9548 10.9548 10.9585 10.9585 11.2031 11.2031 11.2089 11.2089 11.3644 11.3644 11.3744 11.3744 11.6936 11.6936 11.6993 11.6993 12.0961 12.0969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0088 ( 25100 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3686 -16.3686 -16.3672 -16.3672 -16.2028 -16.2028 -16.2009 -16.2009 -16.1709 -16.1709 -16.1705 -16.1705 -13.9764 -13.9764 -13.9761 -13.9761 -13.6542 -13.6542 -13.6542 -13.6542 -13.3849 -13.3849 -13.3848 -13.3848 -11.6665 -11.6665 -11.6583 -11.6583 -11.5719 -11.5719 -11.5636 -11.5636 -11.3962 -11.3962 -11.3958 -11.3958 -2.7650 -2.7650 -2.7024 -2.7024 -2.5349 -2.5349 -2.4342 -2.4342 -2.1032 -2.1032 -2.0164 -2.0164 -1.4132 -1.4132 -1.3623 -1.3623 -1.0412 -1.0412 -1.0213 -1.0213 -0.8002 -0.8002 -0.7996 -0.7996 -0.5507 -0.5507 -0.5029 -0.5029 1.0174 1.0174 1.0473 1.0473 1.1157 1.1157 1.1349 1.1349 1.1882 1.1882 1.2174 1.2174 3.3560 3.3560 3.3577 3.3577 3.4811 3.4811 3.4893 3.4893 3.7202 3.7202 3.7302 3.7302 3.8704 3.8704 3.9146 3.9146 4.0338 4.0338 4.0538 4.0538 4.5326 4.5326 4.5358 4.5358 4.6044 4.6044 4.6108 4.6108 4.7717 4.7717 4.7840 4.7840 10.4106 10.4106 10.4110 10.4110 10.8798 10.8798 10.8816 10.8816 11.1861 11.1861 11.1891 11.1891 11.5198 11.5198 11.5306 11.5306 11.9372 11.9372 11.9510 11.9510 12.2742 12.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2394 ( 25134 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3686 -16.3686 -16.3672 -16.3672 -16.2029 -16.2029 -16.2009 -16.2009 -16.1709 -16.1709 -16.1706 -16.1706 -13.9307 -13.9307 -13.9303 -13.9303 -13.7215 -13.7215 -13.7215 -13.7215 -13.3729 -13.3729 -13.3728 -13.3728 -11.6574 -11.6574 -11.6484 -11.6484 -11.5699 -11.5699 -11.5611 -11.5611 -11.3935 -11.3935 -11.3934 -11.3934 -2.8052 -2.8052 -2.7168 -2.7168 -2.5567 -2.5567 -2.4300 -2.4300 -2.0747 -2.0747 -2.0149 -2.0149 -1.4365 -1.4365 -1.4252 -1.4252 -1.0367 -1.0367 -1.0254 -1.0254 -0.8542 -0.8542 -0.7965 -0.7965 -0.5887 -0.5887 -0.5043 -0.5043 1.0266 1.0266 1.0300 1.0300 1.1934 1.1934 1.2087 1.2087 1.3962 1.3962 1.4015 1.4015 3.3452 3.3452 3.3478 3.3478 3.5097 3.5097 3.5179 3.5179 3.7145 3.7145 3.7233 3.7233 3.8216 3.8216 3.8365 3.8365 3.9236 3.9236 3.9258 3.9258 4.5461 4.5461 4.5499 4.5499 4.6229 4.6229 4.6325 4.6325 4.7070 4.7070 4.7152 4.7152 10.5856 10.5856 10.5937 10.5937 10.9930 10.9930 10.9976 10.9976 11.1975 11.1975 11.2001 11.2001 11.4697 11.4697 11.4728 11.4728 11.6765 11.6765 11.6953 11.6953 12.2906 12.2909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2570 ( 25122 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3686 -16.3686 -16.3672 -16.3672 -16.2029 -16.2029 -16.2009 -16.2009 -16.1709 -16.1709 -16.1706 -16.1706 -13.9307 -13.9307 -13.9304 -13.9304 -13.7201 -13.7201 -13.7201 -13.7201 -13.3748 -13.3748 -13.3747 -13.3747 -11.6561 -11.6561 -11.6492 -11.6492 -11.5645 -11.5645 -11.5577 -11.5577 -11.3975 -11.3975 -11.3973 -11.3973 -2.7941 -2.7941 -2.7407 -2.7407 -2.5331 -2.5331 -2.4446 -2.4446 -2.0910 -2.0910 -1.9991 -1.9991 -1.4678 -1.4678 -1.4101 -1.4101 -1.0597 -1.0597 -1.0454 -1.0454 -0.8208 -0.8208 -0.7902 -0.7902 -0.5625 -0.5625 -0.4833 -0.4833 1.0494 1.0494 1.0605 1.0605 1.1712 1.1712 1.1733 1.1733 1.3746 1.3746 1.4071 1.4071 3.3210 3.3210 3.3262 3.3262 3.5620 3.5620 3.5685 3.5685 3.6784 3.6784 3.6786 3.6786 3.8309 3.8309 3.8448 3.8448 3.9353 3.9353 3.9387 3.9387 4.4990 4.4990 4.4994 4.4994 4.6358 4.6358 4.6393 4.6393 4.7268 4.7268 4.7389 4.7389 10.4444 10.4444 10.4461 10.4461 10.9539 10.9539 10.9563 10.9563 11.3166 11.3166 11.3175 11.3175 11.5108 11.5108 11.5117 11.5117 11.8714 11.8714 11.8824 11.8824 12.2270 12.2287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5083 0.0176 ( 25144 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3689 -16.3689 -16.3689 -16.3689 -16.2032 -16.2032 -16.2032 -16.2032 -16.1701 -16.1701 -16.1701 -16.1701 -13.9365 -13.9365 -13.9365 -13.9365 -13.6516 -13.6516 -13.6516 -13.6516 -13.4189 -13.4189 -13.4189 -13.4189 -11.6637 -11.6637 -11.6637 -11.6637 -11.5842 -11.5842 -11.5842 -11.5842 -11.4032 -11.4032 -11.4032 -11.4032 -2.7298 -2.7298 -2.7298 -2.7298 -2.4697 -2.4697 -2.4697 -2.4697 -2.0391 -2.0391 -2.0391 -2.0391 -1.2935 -1.2935 -1.2935 -1.2935 -1.0594 -1.0594 -1.0594 -1.0594 -0.7523 -0.7523 -0.7523 -0.7523 -0.4442 -0.4442 -0.4442 -0.4442 0.9520 0.9520 0.9520 0.9520 1.0851 1.0851 1.0851 1.0851 1.1810 1.1810 1.1810 1.1810 3.2888 3.2888 3.2888 3.2888 3.5150 3.5150 3.5150 3.5150 3.6267 3.6267 3.6267 3.6267 3.8539 3.8539 3.8539 3.8539 4.0462 4.0462 4.0462 4.0462 4.4557 4.4557 4.4557 4.4557 4.6193 4.6193 4.6193 4.6193 4.7858 4.7858 4.7858 4.7858 10.5378 10.5378 10.5378 10.5378 11.0343 11.0343 11.0343 11.0343 11.2813 11.2813 11.2813 11.2813 11.5732 11.5732 11.5732 11.5732 11.9883 11.9883 11.9883 11.9883 12.1442 12.1442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5083 0.2657 ( 25122 PWs) bands (ev): -44.2884 -44.2884 -44.2884 -44.2884 -16.3689 -16.3689 -16.3689 -16.3689 -16.2031 -16.2031 -16.2031 -16.2031 -16.1701 -16.1701 -16.1701 -16.1701 -13.8957 -13.8957 -13.8956 -13.8956 -13.7034 -13.7034 -13.7034 -13.7034 -13.4179 -13.4179 -13.4179 -13.4179 -11.6575 -11.6575 -11.6565 -11.6565 -11.5815 -11.5815 -11.5806 -11.5806 -11.3985 -11.3985 -11.3983 -11.3983 -2.7619 -2.7619 -2.7411 -2.7411 -2.4855 -2.4855 -2.4636 -2.4636 -2.0370 -2.0370 -2.0191 -2.0191 -1.2972 -1.2972 -1.2788 -1.2788 -1.1298 -1.1298 -1.1168 -1.1168 -0.8064 -0.8064 -0.7782 -0.7782 -0.4802 -0.4802 -0.4562 -0.4562 0.9904 0.9904 0.9929 0.9929 1.1337 1.1337 1.1444 1.1444 1.3658 1.3658 1.3831 1.3831 3.3095 3.3095 3.3141 3.3141 3.4991 3.4991 3.5006 3.5006 3.6987 3.6987 3.6991 3.6991 3.8053 3.8053 3.8099 3.8099 3.8626 3.8626 3.8665 3.8665 4.4898 4.4898 4.4923 4.4923 4.6242 4.6242 4.6273 4.6273 4.7117 4.7117 4.7153 4.7153 10.5199 10.5199 10.5235 10.5235 11.0076 11.0076 11.0082 11.0082 11.3708 11.3708 11.3743 11.3743 11.6169 11.6169 11.6355 11.6355 11.8313 11.8313 11.8417 11.8417 12.1751 12.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.3444 ev ! total energy = -653.30042459 Ry Harris-Foulkes estimate = -653.30042459 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -317.32205895 Ry hartree contribution = 215.35245780 Ry xc contribution = -138.51290017 Ry ewald contribution = -412.81792327 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2NaAsO4.save init_run : 8.44s CPU 8.60s WALL ( 1 calls) electrons : 388.36s CPU 397.00s WALL ( 1 calls) Called by init_run: wfcinit : 7.25s CPU 7.34s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 347.88s CPU 356.27s WALL ( 12 calls) sum_band : 35.27s CPU 35.47s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.12s WALL ( 13 calls) newd : 5.19s CPU 5.21s WALL ( 13 calls) mix_rho : 0.17s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.78s CPU 1.80s WALL ( 525 calls) cegterg : 320.28s CPU 328.33s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.55s WALL ( 252 calls) addusdens : 0.57s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 194.20s CPU 195.23s WALL ( 1547 calls) s_psi : 17.63s CPU 17.59s WALL ( 1547 calls) g_psi : 0.73s CPU 0.72s WALL ( 1274 calls) cdiaghg : 53.20s CPU 53.92s WALL ( 1526 calls) cegterg:over : 21.28s CPU 21.23s WALL ( 1274 calls) cegterg:upda : 23.33s CPU 23.29s WALL ( 1274 calls) cegterg:last : 7.30s CPU 7.30s WALL ( 270 calls) cdiaghg:chol : 3.28s CPU 3.45s WALL ( 1526 calls) cdiaghg:inve : 2.63s CPU 2.63s WALL ( 1526 calls) cdiaghg:para : 4.80s CPU 4.74s WALL ( 3052 calls) Called by h_psi: h_psi:vloc : 146.28s CPU 147.29s WALL ( 1547 calls) h_psi:vnl : 46.24s CPU 46.29s WALL ( 1547 calls) add_vuspsi : 24.69s CPU 24.79s WALL ( 1547 calls) General routines calbec : 28.38s CPU 28.34s WALL ( 1799 calls) fft : 0.24s CPU 0.25s WALL ( 387 calls) ffts : 0.06s CPU 0.06s WALL ( 100 calls) fftw : 160.24s CPU 161.23s WALL ( 475872 calls) interpolate : 0.13s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 44.50s CPU 44.97s WALL ( 476359 calls) PWSCF : 6m46.93s CPU 7m 0.02s WALL This run was terminated on: 19:41:53 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=