Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 7:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 95 26 8910 8910 1275 Max 96 96 27 8917 8917 1283 Sum 3437 3437 949 320853 320853 46035 bravais-lattice index = 14 lattice parameter (alat) = 10.2278 a.u. unit-cell volume = 2273.1397 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.227802 celldm(2)= 1.003161 celldm(3)= 2.211085 celldm(4)= 0.287228 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.003161 0.000000 ) a(3) = ( 0.000000 0.635087 2.117915 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996849 -0.298919 ) b(3) = ( 0.000000 0.000000 0.472163 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3175433 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0589573 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3175433 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0589573 ) 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 0.1573875), wk = 0.0416667 k( 3) = ( 0.0000000 0.2492122 -0.0747298), wk = 0.0416667 k( 4) = ( 0.0000000 0.2492122 0.0826577), wk = 0.0416667 k( 5) = ( 0.0000000 0.2492122 -0.2321173), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4984243 0.1494596), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4984243 0.3068471), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1573875), wk = 0.0833333 k( 10) = ( 0.2500000 0.2492122 -0.0747298), wk = 0.0833333 k( 11) = ( 0.2500000 0.2492122 0.0826577), wk = 0.0833333 k( 12) = ( 0.2500000 0.2492122 -0.2321173), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4984243 0.1494596), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4984243 0.3068471), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1573875), wk = 0.0416667 k( 17) = ( -0.5000000 0.2492122 -0.0747298), wk = 0.0416667 k( 18) = ( -0.5000000 0.2492122 0.0826577), wk = 0.0416667 k( 19) = ( -0.5000000 0.2492122 -0.2321173), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4984243 0.1494596), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4984243 0.3068471), 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: 320853 G-vectors FFT dimensions: ( 72, 72, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.88 Mb ( 2268, 112) NL pseudopotentials 5.33 Mb ( 1134, 308) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 8917) G-vector shells 0.07 Mb ( 8688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.50 Mb ( 2268, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.05 Mb ( 308, 2, 112) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.99023, renormalised to 94.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 16.2 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 48.4 secs total energy = -339.78347276 Ry Harris-Foulkes estimate = -343.21178421 Ry estimated scf accuracy < 4.84952882 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 81.7 secs total energy = -339.81862607 Ry Harris-Foulkes estimate = -342.86718247 Ry estimated scf accuracy < 6.47141676 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 110.5 secs total energy = -341.33910203 Ry Harris-Foulkes estimate = -341.64128406 Ry estimated scf accuracy < 0.75401699 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 136.3 secs total energy = -341.46687301 Ry Harris-Foulkes estimate = -341.46845332 Ry estimated scf accuracy < 0.00553647 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 6.1 total cpu time spent up to now is 178.1 secs total energy = -341.46975627 Ry Harris-Foulkes estimate = -341.47060491 Ry estimated scf accuracy < 0.00183149 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.9 total cpu time spent up to now is 208.0 secs total energy = -341.47009368 Ry Harris-Foulkes estimate = -341.47028757 Ry estimated scf accuracy < 0.00044561 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 235.0 secs total energy = -341.47017611 Ry Harris-Foulkes estimate = -341.47019050 Ry estimated scf accuracy < 0.00002833 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.2 total cpu time spent up to now is 265.3 secs total energy = -341.47018506 Ry Harris-Foulkes estimate = -341.47018717 Ry estimated scf accuracy < 0.00000539 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 292.9 secs total energy = -341.47018607 Ry Harris-Foulkes estimate = -341.47018604 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-11, avg # of iterations = 3.9 total cpu time spent up to now is 324.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40147 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4417 -18.4417 -18.3755 -18.3755 -18.3307 -18.3307 -18.2764 -18.2764 -17.9678 -17.9678 -17.9539 -17.9539 -17.9369 -17.9369 -17.9090 -17.9090 -14.5738 -14.5738 -14.5722 -14.5722 -12.3231 -12.3231 -12.2923 -12.2923 -8.5484 -8.5484 -8.5398 -8.5398 -7.9319 -7.9319 -7.7961 -7.7961 -6.7560 -6.7560 -6.7016 -6.7016 -4.8852 -4.8852 -4.6816 -4.6816 -4.5374 -4.5374 -4.2722 -4.2722 -4.2483 -4.2483 -4.2076 -4.2076 -4.0932 -4.0932 -4.0617 -4.0617 -4.0283 -4.0283 -3.9833 -3.9833 -3.8369 -3.8369 -3.8150 -3.8150 -3.7091 -3.7091 -3.7056 -3.7056 -3.6239 -3.6239 -3.5961 -3.5961 -3.4601 -3.4601 -3.3909 -3.3909 -3.3542 -3.3542 -3.2776 -3.2776 -3.2676 -3.2676 -3.1615 -3.1615 -3.1567 -3.1567 -3.0489 -3.0489 -1.2592 -1.2592 -1.2257 -1.2257 1.8551 1.8551 1.9152 1.9152 3.5029 3.5029 4.1693 4.1693 4.4141 4.4141 5.2449 5.2449 5.3721 5.3721 5.4337 5.4337 5.9459 5.9459 6.6626 6.6627 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 0.9941 0.9941 0.6695 0.6695 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 40184 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4302 -18.4302 -18.4005 -18.4005 -18.3086 -18.3086 -18.2849 -18.2849 -17.9658 -17.9658 -17.9598 -17.9598 -17.9275 -17.9275 -17.9145 -17.9145 -14.5734 -14.5734 -14.5726 -14.5726 -12.3155 -12.3155 -12.3001 -12.3001 -8.5463 -8.5463 -8.5420 -8.5420 -7.8981 -7.8981 -7.8302 -7.8302 -6.7438 -6.7438 -6.7167 -6.7167 -4.8499 -4.8499 -4.7605 -4.7605 -4.4475 -4.4475 -4.3309 -4.3309 -4.2415 -4.2415 -4.1614 -4.1614 -4.1211 -4.1211 -4.0633 -4.0633 -4.0027 -4.0027 -3.9981 -3.9981 -3.8847 -3.8847 -3.8019 -3.8019 -3.7035 -3.7035 -3.6711 -3.6711 -3.6390 -3.6390 -3.6119 -3.6119 -3.4406 -3.4406 -3.4077 -3.4077 -3.3366 -3.3366 -3.3055 -3.3055 -3.2358 -3.2358 -3.1986 -3.1986 -3.1157 -3.1157 -3.0709 -3.0709 -1.2501 -1.2501 -1.2335 -1.2335 1.8696 1.8696 1.8997 1.8997 3.6001 3.6001 3.8704 3.8704 4.7545 4.7545 5.1077 5.1077 5.3925 5.3925 5.4250 5.4250 6.0836 6.0836 6.4337 6.4337 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 0.9829 0.9829 0.8630 0.8630 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.0747 ( 40172 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4159 -18.4159 -18.3681 -18.3681 -18.3250 -18.3250 -18.2908 -18.2908 -17.9757 -17.9757 -17.9658 -17.9658 -17.9249 -17.9249 -17.9208 -17.9208 -14.5843 -14.5843 -14.5801 -14.5801 -12.3201 -12.3201 -12.2926 -12.2926 -8.5369 -8.5369 -8.5336 -8.5336 -7.9277 -7.9277 -7.7915 -7.7915 -6.7424 -6.7424 -6.7202 -6.7202 -5.0281 -5.0281 -4.7923 -4.7923 -4.5562 -4.5562 -4.2674 -4.2674 -4.2558 -4.2558 -4.2384 -4.2384 -4.1556 -4.1556 -4.0909 -4.0909 -4.0573 -4.0573 -3.8640 -3.8640 -3.8057 -3.8057 -3.7830 -3.7830 -3.7454 -3.7454 -3.7333 -3.7333 -3.6091 -3.6091 -3.5237 -3.5237 -3.4384 -3.4384 -3.4327 -3.4327 -3.3508 -3.3508 -3.2257 -3.2257 -3.2021 -3.2021 -3.1578 -3.1578 -3.0846 -3.0846 -3.0558 -3.0558 -1.1731 -1.1731 -1.0925 -1.0925 1.8481 1.8481 1.9843 1.9843 3.6063 3.6063 4.1118 4.1118 4.6703 4.6703 5.1066 5.1066 5.3487 5.3487 5.5151 5.5151 6.0206 6.0206 6.3085 6.3085 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 0.9964 0.9964 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 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 0.2492 0.0827 ( 40151 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4156 -18.4156 -18.3664 -18.3664 -18.3301 -18.3301 -18.2878 -18.2878 -17.9750 -17.9750 -17.9642 -17.9642 -17.9337 -17.9337 -17.9144 -17.9144 -14.5826 -14.5826 -14.5818 -14.5818 -12.3142 -12.3142 -12.2986 -12.2986 -8.5354 -8.5354 -8.5352 -8.5352 -7.8942 -7.8942 -7.8258 -7.8258 -6.7401 -6.7401 -6.7251 -6.7251 -4.9526 -4.9526 -4.8946 -4.8946 -4.5204 -4.5204 -4.2837 -4.2837 -4.2804 -4.2804 -4.2026 -4.2026 -4.1480 -4.1480 -4.0672 -4.0672 -4.0608 -4.0608 -3.8759 -3.8759 -3.8222 -3.8222 -3.7792 -3.7792 -3.7367 -3.7367 -3.7296 -3.7296 -3.6783 -3.6783 -3.4747 -3.4747 -3.4261 -3.4261 -3.4129 -3.4129 -3.3520 -3.3520 -3.2729 -3.2729 -3.2030 -3.2030 -3.1504 -3.1504 -3.0870 -3.0870 -3.0383 -3.0383 -1.1644 -1.1644 -1.1038 -1.1038 1.9055 1.9055 1.9276 1.9276 3.7576 3.7576 3.8299 3.8299 4.9816 4.9816 4.9822 4.9822 5.3333 5.3333 5.5082 5.5082 6.1187 6.1187 6.1384 6.1384 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 0.8054 0.8054 0.4486 0.4486 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2321 ( 40160 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3970 -18.3970 -18.3969 -18.3969 -18.3063 -18.3063 -18.2997 -18.2997 -17.9794 -17.9794 -17.9579 -17.9579 -17.9330 -17.9330 -17.9169 -17.9169 -14.5839 -14.5839 -14.5805 -14.5805 -12.3124 -12.3124 -12.3005 -12.3005 -8.5370 -8.5370 -8.5336 -8.5336 -7.8937 -7.8937 -7.8259 -7.8259 -6.7361 -6.7361 -6.7293 -6.7293 -5.0073 -5.0073 -4.8460 -4.8460 -4.4220 -4.4220 -4.3964 -4.3964 -4.2868 -4.2868 -4.2144 -4.2144 -4.0998 -4.0998 -4.0791 -4.0791 -4.0053 -4.0053 -3.9122 -3.9122 -3.8320 -3.8320 -3.7986 -3.7986 -3.7830 -3.7830 -3.7245 -3.7245 -3.6137 -3.6137 -3.5171 -3.5171 -3.4266 -3.4266 -3.4017 -3.4017 -3.3284 -3.3284 -3.2727 -3.2727 -3.1789 -3.1789 -3.1435 -3.1435 -3.1274 -3.1274 -3.0326 -3.0326 -1.2033 -1.2033 -1.0620 -1.0620 1.8363 1.8363 1.9947 1.9947 3.6326 3.6326 4.0389 4.0389 4.7197 4.7197 5.1180 5.1180 5.4395 5.4395 5.4448 5.4448 6.0197 6.0197 6.2761 6.2761 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 0.9985 0.9985 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4984 0.1495 ( 40082 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3778 -18.3778 -18.3585 -18.3585 -18.3214 -18.3214 -18.3175 -18.3175 -17.9901 -17.9901 -17.9617 -17.9617 -17.9350 -17.9350 -17.9205 -17.9205 -14.5946 -14.5946 -14.5880 -14.5880 -12.3172 -12.3172 -12.2929 -12.2929 -8.5338 -8.5338 -8.5188 -8.5188 -7.9233 -7.9233 -7.7866 -7.7866 -6.7383 -6.7383 -6.7286 -6.7286 -5.1513 -5.1513 -4.9491 -4.9491 -4.3927 -4.3927 -4.3023 -4.3023 -4.2679 -4.2679 -4.2634 -4.2634 -4.1764 -4.1764 -4.1304 -4.1304 -4.0487 -4.0487 -3.9092 -3.9092 -3.9004 -3.9004 -3.8254 -3.8254 -3.7600 -3.7600 -3.6393 -3.6393 -3.5713 -3.5713 -3.5309 -3.5309 -3.4047 -3.4047 -3.3228 -3.3228 -3.3140 -3.3140 -3.2772 -3.2772 -3.1563 -3.1563 -3.1534 -3.1534 -3.0910 -3.0910 -2.9791 -2.9791 -1.0922 -1.0922 -0.9157 -0.9157 1.8322 1.8322 2.0225 2.0225 3.7001 3.7001 4.0699 4.0699 4.9556 4.9556 5.1408 5.1408 5.3781 5.3781 5.4178 5.4178 5.8137 5.8137 6.1313 6.1313 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 0.9989 0.9989 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4984 0.3068 ( 40110 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3737 -18.3737 -18.3642 -18.3642 -18.3195 -18.3195 -18.3178 -18.3178 -17.9844 -17.9844 -17.9710 -17.9710 -17.9291 -17.9291 -17.9226 -17.9226 -14.5930 -14.5930 -14.5896 -14.5896 -12.3112 -12.3112 -12.2991 -12.2991 -8.5301 -8.5301 -8.5226 -8.5226 -7.8895 -7.8895 -7.8212 -7.8212 -6.7373 -6.7373 -6.7323 -6.7323 -5.0978 -5.0978 -4.9956 -4.9956 -4.4125 -4.4125 -4.3859 -4.3859 -4.2503 -4.2503 -4.2353 -4.2353 -4.1169 -4.1169 -4.0903 -4.0903 -4.0855 -4.0855 -3.9612 -3.9612 -3.8287 -3.8287 -3.8186 -3.8186 -3.7496 -3.7496 -3.6531 -3.6531 -3.5945 -3.5945 -3.5183 -3.5183 -3.3984 -3.3984 -3.3719 -3.3719 -3.3012 -3.3012 -3.2878 -3.2878 -3.1539 -3.1539 -3.1530 -3.1530 -3.0534 -3.0534 -3.0002 -3.0002 -1.0498 -1.0498 -0.9617 -0.9617 1.8818 1.8818 1.9768 1.9768 3.7693 3.7693 3.9461 3.9461 5.0672 5.0672 5.1485 5.1485 5.3612 5.3612 5.3720 5.3720 5.9118 5.9118 6.0690 6.0690 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 0.9593 0.9593 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 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 ( 40151 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4315 -18.4315 -18.3705 -18.3705 -18.3269 -18.3269 -18.2756 -18.2756 -17.9722 -17.9722 -17.9496 -17.9496 -17.9447 -17.9447 -17.9152 -17.9152 -14.5828 -14.5828 -14.5788 -14.5788 -12.3205 -12.3205 -12.2919 -12.2919 -8.5492 -8.5492 -8.5325 -8.5325 -7.9292 -7.9292 -7.7922 -7.7922 -6.7717 -6.7717 -6.6983 -6.6983 -4.9675 -4.9675 -4.7309 -4.7309 -4.6361 -4.6361 -4.3647 -4.3647 -4.2329 -4.2329 -4.2077 -4.2077 -4.1573 -4.1573 -4.0573 -4.0573 -4.0181 -4.0181 -3.9619 -3.9619 -3.8036 -3.8036 -3.7811 -3.7811 -3.7516 -3.7516 -3.6901 -3.6901 -3.5963 -3.5963 -3.5065 -3.5065 -3.4688 -3.4688 -3.4032 -3.4032 -3.3525 -3.3525 -3.2581 -3.2581 -3.2315 -3.2315 -3.1721 -3.1721 -3.1120 -3.1120 -3.0222 -3.0222 -1.1412 -1.1412 -1.1087 -1.1087 1.9182 1.9182 1.9519 1.9519 3.5777 3.5777 4.2559 4.2559 4.5779 4.5779 5.1620 5.1620 5.3619 5.3619 5.5862 5.5862 6.1037 6.1037 6.3542 6.3542 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 0.6187 0.6187 0.1200 0.1200 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 40131 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4208 -18.4208 -18.3934 -18.3934 -18.3064 -18.3064 -18.2838 -18.2838 -17.9690 -17.9690 -17.9603 -17.9603 -17.9323 -17.9323 -17.9201 -17.9201 -14.5818 -14.5818 -14.5798 -14.5798 -12.3134 -12.3134 -12.2992 -12.2992 -8.5451 -8.5451 -8.5367 -8.5367 -7.8953 -7.8953 -7.8268 -7.8268 -6.7547 -6.7547 -6.7182 -6.7182 -4.9274 -4.9274 -4.8281 -4.8281 -4.5212 -4.5212 -4.3852 -4.3852 -4.2859 -4.2859 -4.2448 -4.2448 -4.1077 -4.1077 -4.0613 -4.0613 -4.0011 -4.0011 -3.9633 -3.9633 -3.7984 -3.7984 -3.7607 -3.7607 -3.7443 -3.7443 -3.7127 -3.7127 -3.6005 -3.6005 -3.5534 -3.5534 -3.4365 -3.4365 -3.4062 -3.4062 -3.3255 -3.3255 -3.2785 -3.2785 -3.2207 -3.2207 -3.1953 -3.1953 -3.0821 -3.0821 -3.0403 -3.0403 -1.1325 -1.1325 -1.1162 -1.1162 1.9267 1.9267 1.9436 1.9436 3.6788 3.6788 3.9611 3.9611 4.8789 4.8789 5.1115 5.1115 5.3916 5.3916 5.5092 5.5092 6.2071 6.2071 6.3820 6.3821 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 0.4645 0.4645 0.2002 0.2002 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.0747 ( 40140 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4078 -18.4078 -18.3646 -18.3646 -18.3228 -18.3228 -18.2904 -18.2904 -17.9707 -17.9707 -17.9665 -17.9665 -17.9314 -17.9314 -17.9252 -17.9252 -14.5944 -14.5944 -14.5879 -14.5879 -12.3193 -12.3193 -12.2936 -12.2936 -8.5335 -8.5335 -8.5245 -8.5245 -7.9293 -7.9293 -7.7908 -7.7908 -6.7502 -6.7502 -6.7036 -6.7036 -5.1190 -5.1190 -4.9286 -4.9286 -4.5328 -4.5328 -4.3971 -4.3971 -4.2504 -4.2504 -4.2437 -4.2437 -4.1703 -4.1703 -4.0757 -4.0757 -3.9933 -3.9933 -3.9464 -3.9464 -3.8366 -3.8366 -3.7686 -3.7686 -3.6977 -3.6977 -3.6730 -3.6730 -3.6061 -3.6061 -3.4896 -3.4896 -3.4438 -3.4438 -3.3540 -3.3540 -3.2862 -3.2862 -3.2451 -3.2451 -3.2030 -3.2030 -3.1548 -3.1548 -3.0752 -3.0752 -3.0342 -3.0342 -1.0565 -1.0565 -0.9874 -0.9874 1.8684 1.8684 1.9882 1.9882 3.6391 3.6391 4.1846 4.1846 4.7576 4.7576 5.2112 5.2112 5.4118 5.4118 5.4892 5.4892 6.0969 6.0969 6.2417 6.2417 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 0.9843 0.9843 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 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 0.2492 0.0827 ( 40112 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4080 -18.4080 -18.3616 -18.3616 -18.3285 -18.3285 -18.2876 -18.2876 -17.9745 -17.9745 -17.9580 -17.9580 -17.9414 -17.9414 -17.9199 -17.9199 -14.5926 -14.5926 -14.5897 -14.5897 -12.3139 -12.3139 -12.2991 -12.2991 -8.5333 -8.5333 -8.5248 -8.5248 -7.8955 -7.8955 -7.8257 -7.8257 -6.7443 -6.7443 -6.7122 -6.7122 -5.0543 -5.0543 -4.9992 -4.9992 -4.5170 -4.5170 -4.3818 -4.3818 -4.2856 -4.2856 -4.2446 -4.2446 -4.1293 -4.1293 -4.1036 -4.1036 -4.0235 -4.0235 -3.8937 -3.8937 -3.8327 -3.8327 -3.7680 -3.7680 -3.7287 -3.7287 -3.6930 -3.6930 -3.6025 -3.6025 -3.4944 -3.4944 -3.4064 -3.4064 -3.3637 -3.3637 -3.2839 -3.2839 -3.2314 -3.2314 -3.2172 -3.2172 -3.1372 -3.1372 -3.0973 -3.0973 -3.0314 -3.0314 -1.0529 -1.0529 -0.9928 -0.9928 1.9031 1.9031 1.9556 1.9556 3.7820 3.7820 3.9031 3.9031 5.0179 5.0179 5.1801 5.1801 5.3729 5.3729 5.4445 5.4445 6.0257 6.0257 6.3304 6.3304 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 0.8310 0.8310 0.0943 0.0943 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2321 ( 40131 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3914 -18.3914 -18.3897 -18.3897 -18.3056 -18.3056 -18.2990 -18.2990 -17.9757 -17.9757 -17.9574 -17.9574 -17.9383 -17.9383 -17.9225 -17.9225 -14.5934 -14.5934 -14.5888 -14.5888 -12.3123 -12.3123 -12.3008 -12.3008 -8.5328 -8.5328 -8.5253 -8.5253 -7.8951 -7.8951 -7.8258 -7.8258 -6.7422 -6.7422 -6.7143 -6.7143 -5.0970 -5.0970 -4.9619 -4.9619 -4.4702 -4.4702 -4.4070 -4.4070 -4.3123 -4.3123 -4.2131 -4.2131 -4.1447 -4.1447 -4.1117 -4.1117 -3.9807 -3.9807 -3.9258 -3.9258 -3.8508 -3.8508 -3.8070 -3.8070 -3.7111 -3.7111 -3.6609 -3.6609 -3.5656 -3.5656 -3.5479 -3.5479 -3.3927 -3.3927 -3.3579 -3.3579 -3.2740 -3.2740 -3.2667 -3.2667 -3.2038 -3.2038 -3.1354 -3.1354 -3.0878 -3.0878 -3.0351 -3.0351 -1.0804 -1.0804 -0.9628 -0.9628 1.8520 1.8520 2.0046 2.0046 3.6787 3.6787 4.0730 4.0730 4.8464 4.8464 5.2463 5.2463 5.3756 5.3756 5.4813 5.4813 6.0787 6.0787 6.2510 6.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.9987 -2.9987 -0.9724 -0.9724 -0.8325 -0.8325 1.8179 1.8179 1.9868 1.9868 3.6969 3.6969 4.1256 4.1256 4.9050 4.9050 5.2938 5.2938 5.3769 5.3769 5.5186 5.5186 6.0533 6.0533 6.0566 6.0566 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 0.9996 0.9996 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4984 0.3068 ( 40104 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3690 -18.3690 -18.3615 -18.3615 -18.3190 -18.3190 -18.3172 -18.3172 -17.9767 -17.9767 -17.9663 -17.9663 -17.9348 -17.9348 -17.9285 -17.9285 -14.6035 -14.6035 -14.5993 -14.5993 -12.3124 -12.3124 -12.3012 -12.3012 -8.5187 -8.5187 -8.5155 -8.5155 -7.8946 -7.8946 -7.8248 -7.8248 -6.7219 -6.7219 -6.7179 -6.7179 -5.1971 -5.1971 -5.1092 -5.1092 -4.4429 -4.4429 -4.4011 -4.4011 -4.2729 -4.2729 -4.2433 -4.2433 -4.2236 -4.2236 -4.1789 -4.1789 -3.9941 -3.9941 -3.9520 -3.9520 -3.8215 -3.8215 -3.7599 -3.7599 -3.6967 -3.6967 -3.6607 -3.6607 -3.5507 -3.5507 -3.4865 -3.4865 -3.3528 -3.3528 -3.3259 -3.3259 -3.2680 -3.2680 -3.2541 -3.2541 -3.1755 -3.1755 -3.1302 -3.1302 -3.0562 -3.0562 -3.0181 -3.0181 -0.9388 -0.9388 -0.8689 -0.8689 1.8623 1.8623 1.9467 1.9467 3.7756 3.7756 3.9787 3.9787 5.0415 5.0415 5.2207 5.2207 5.4179 5.4179 5.4878 5.4878 6.0041 6.0041 6.0669 6.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 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-4.2838 -4.2838 -4.0576 -4.0576 -4.0520 -4.0520 -4.0343 -4.0343 -4.0018 -4.0018 -3.8171 -3.8171 -3.7841 -3.7841 -3.7457 -3.7457 -3.6901 -3.6901 -3.5883 -3.5883 -3.5297 -3.5297 -3.3933 -3.3933 -3.3722 -3.3722 -3.3107 -3.3107 -3.2620 -3.2620 -3.2107 -3.2107 -3.1995 -3.1995 -3.0502 -3.0502 -3.0165 -3.0165 -0.9987 -0.9987 -0.9851 -0.9851 1.9748 1.9748 1.9754 1.9754 3.7582 3.7582 4.0508 4.0508 5.0915 5.0915 5.1772 5.1772 5.2298 5.2298 5.5483 5.5483 6.0433 6.0433 6.1567 6.1567 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 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-3.1818 -3.1818 -3.1450 -3.1450 -3.0622 -3.0622 -3.0450 -3.0450 -0.9198 -0.9198 -0.8770 -0.8770 1.8861 1.8861 1.9723 1.9723 3.6774 3.6774 4.2539 4.2539 4.8489 4.8489 5.2654 5.2654 5.3290 5.3290 5.5962 5.5962 6.0482 6.0482 6.1046 6.1046 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 0.9449 0.9449 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 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 0.2492 0.0827 ( 40078 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.4001 -18.4001 -18.3568 -18.3568 -18.3268 -18.3268 -18.2874 -18.2874 -17.9731 -17.9731 -17.9519 -17.9519 -17.9465 -17.9465 -17.9293 -17.9293 -14.6017 -14.6017 -14.5984 -14.5984 -12.3133 -12.3133 -12.3000 -12.3000 -8.5268 -8.5268 -8.5187 -8.5187 -7.8964 -7.8964 -7.8260 -7.8260 -6.7392 -6.7392 -6.7076 -6.7076 -5.1463 -5.1463 -5.1005 -5.1005 -4.5123 -4.5123 -4.3848 -4.3848 -4.2916 -4.2916 -4.2830 -4.2830 -4.1697 -4.1697 -4.1608 -4.1608 -4.0421 -4.0421 -3.8692 -3.8692 -3.8301 -3.8301 -3.7790 -3.7790 -3.7073 -3.7073 -3.6672 -3.6672 -3.5303 -3.5303 -3.4926 -3.4926 -3.3698 -3.3698 -3.3419 -3.3419 -3.2579 -3.2579 -3.2253 -3.2253 -3.1810 -3.1810 -3.1085 -3.1085 -3.0953 -3.0953 -3.0534 -3.0534 -0.9188 -0.9188 -0.8790 -0.8790 1.9064 1.9064 1.9549 1.9549 3.8188 3.8188 3.9707 3.9707 5.0474 5.0474 5.3054 5.3054 5.4192 5.4192 5.4206 5.4206 6.0017 6.0017 6.2338 6.2338 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 0.7937 0.7937 0.0988 0.0988 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2321 ( 40070 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3854 -18.3854 -18.3826 -18.3826 -18.3048 -18.3048 -18.2985 -18.2985 -17.9688 -17.9688 -17.9612 -17.9612 -17.9402 -17.9402 -17.9306 -17.9306 -14.6025 -14.6025 -14.5976 -14.5976 -12.3118 -12.3118 -12.3016 -12.3016 -8.5255 -8.5255 -8.5200 -8.5200 -7.8959 -7.8959 -7.8261 -7.8261 -6.7371 -6.7371 -6.7095 -6.7095 -5.1833 -5.1833 -5.0684 -5.0684 -4.4726 -4.4726 -4.4371 -4.4371 -4.2604 -4.2604 -4.2270 -4.2270 -4.2131 -4.2131 -4.1886 -4.1886 -4.0122 -4.0122 -3.8914 -3.8914 -3.8608 -3.8608 -3.7932 -3.7932 -3.7134 -3.7134 -3.5886 -3.5886 -3.5352 -3.5352 -3.5215 -3.5215 -3.3770 -3.3770 -3.3382 -3.3382 -3.2594 -3.2594 -3.2253 -3.2253 -3.1696 -3.1696 -3.1514 -3.1514 -3.0596 -3.0596 -3.0537 -3.0537 -0.9393 -0.9393 -0.8566 -0.8566 1.8623 1.8623 1.9969 1.9969 3.7311 3.7311 4.1063 4.1063 5.0371 5.0371 5.1759 5.1759 5.3390 5.3390 5.5766 5.5766 6.0347 6.0347 6.1884 6.1884 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 0.9900 0.9900 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4984 0.1495 ( 40112 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3667 -18.3667 -18.3557 -18.3557 -18.3194 -18.3194 -18.3163 -18.3163 -17.9659 -17.9659 -17.9536 -17.9536 -17.9518 -17.9518 -17.9341 -17.9341 -14.6165 -14.6165 -14.6064 -14.6064 -12.3188 -12.3188 -12.2981 -12.2981 -8.5089 -8.5089 -8.5066 -8.5066 -7.9344 -7.9344 -7.7923 -7.7923 -6.7157 -6.7157 -6.6893 -6.6893 -5.3319 -5.3319 -5.1753 -5.1753 -4.4669 -4.4669 -4.3688 -4.3688 -4.3682 -4.3682 -4.3063 -4.3063 -4.3022 -4.3022 -4.0593 -4.0593 -3.9749 -3.9749 -3.9542 -3.9542 -3.8956 -3.8956 -3.6838 -3.6838 -3.6301 -3.6301 -3.6228 -3.6228 -3.5723 -3.5723 -3.4642 -3.4642 -3.3750 -3.3750 -3.2897 -3.2897 -3.2460 -3.2460 -3.2389 -3.2389 -3.1614 -3.1614 -3.1076 -3.1076 -3.0415 -3.0415 -3.0032 -3.0032 -0.8405 -0.8405 -0.7400 -0.7400 1.7942 1.7942 1.9408 1.9408 3.6893 3.6893 4.1710 4.1710 4.9083 4.9083 5.4173 5.4173 5.4429 5.4429 5.4840 5.4840 5.9618 5.9618 6.1254 6.1254 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 0.9999 0.9999 0.2361 0.2361 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4984 0.3068 ( 40122 PWs) bands (ev): -42.7967 -42.7967 -42.7967 -42.7967 -18.3642 -18.3642 -18.3588 -18.3588 -18.3183 -18.3183 -18.3168 -18.3168 -17.9646 -17.9646 -17.9603 -17.9603 -17.9438 -17.9438 -17.9368 -17.9368 -14.6140 -14.6140 -14.6089 -14.6089 -12.3137 -12.3137 -12.3034 -12.3034 -8.5083 -8.5083 -8.5072 -8.5072 -7.8997 -7.8997 -7.8287 -7.8287 -6.7105 -6.7105 -6.6974 -6.6974 -5.2877 -5.2877 -5.2088 -5.2088 -4.4603 -4.4603 -4.4183 -4.4183 -4.3209 -4.3209 -4.3091 -4.3091 -4.2922 -4.2922 -4.1778 -4.1778 -3.9567 -3.9567 -3.9309 -3.9309 -3.7951 -3.7951 -3.6681 -3.6681 -3.6569 -3.6569 -3.6273 -3.6273 -3.5521 -3.5521 -3.5005 -3.5005 -3.3592 -3.3592 -3.3183 -3.3183 -3.2478 -3.2478 -3.2440 -3.2440 -3.1357 -3.1357 -3.1067 -3.1067 -3.0424 -3.0424 -3.0194 -3.0194 -0.8162 -0.8162 -0.7660 -0.7660 1.8329 1.8329 1.9062 1.9062 3.7768 3.7768 4.0033 4.0033 5.0651 5.0651 5.2911 5.2911 5.4866 5.4866 5.4953 5.4953 6.0117 6.0117 6.0899 6.0899 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 0.9988 0.9988 0.7968 0.7968 0.0000 0.0000 0.0000 0.0000 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 1.9248 ev ! total energy = -341.47018610 Ry Harris-Foulkes estimate = -341.47018610 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.53568371 Ry hartree contribution = 141.46503686 Ry xc contribution = -108.53854709 Ry ewald contribution = -147.86005829 Ry smearing contrib. (-TS) = -0.00093387 Ry convergence has been achieved in 10 iterations Writing output data file LixC3N2x2.save init_run : 21.74s CPU 14.85s WALL ( 1 calls) electrons : 441.41s CPU 308.50s WALL ( 1 calls) Called by init_run: wfcinit : 19.78s CPU 13.38s WALL ( 1 calls) potinit : 0.40s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 353.54s CPU 262.35s WALL ( 10 calls) sum_band : 85.42s CPU 44.67s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.23s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.38s CPU 0.21s WALL ( 11 calls) newd : 1.55s CPU 0.94s WALL ( 11 calls) mix_rho : 0.43s CPU 0.26s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.36s CPU 1.73s WALL ( 441 calls) cegterg : 333.57s CPU 251.79s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.62s CPU 0.83s WALL ( 210 calls) addusdens : 1.59s CPU 1.14s WALL ( 10 calls) Called by *egterg: h_psi : 252.80s CPU 170.90s WALL ( 918 calls) s_psi : 13.79s CPU 13.66s WALL ( 918 calls) g_psi : 0.84s CPU 0.86s WALL ( 687 calls) cdiaghg : 20.60s CPU 20.95s WALL ( 897 calls) cegterg:over : 17.89s CPU 17.79s WALL ( 687 calls) cegterg:upda : 18.34s CPU 18.53s WALL ( 687 calls) cegterg:last : 5.48s CPU 5.50s WALL ( 210 calls) cdiaghg:chol : 1.15s CPU 1.27s WALL ( 897 calls) cdiaghg:inve : 0.93s CPU 0.95s WALL ( 897 calls) cdiaghg:para : 1.63s CPU 1.69s WALL ( 1794 calls) Called by h_psi: h_psi:vloc : 218.98s CPU 138.62s WALL ( 918 calls) h_psi:vnl : 30.74s CPU 29.94s WALL ( 918 calls) add_vuspsi : 13.85s CPU 13.88s WALL ( 918 calls) General routines calbec : 33.03s CPU 24.32s WALL ( 1128 calls) fft : 0.68s CPU 0.36s WALL ( 205 calls) fftw : 260.36s CPU 156.77s WALL ( 324252 calls) Parallel routines fft_scatter : 70.90s CPU 49.73s WALL ( 324457 calls) PWSCF : 7m56.74s CPU 5m40.81s WALL This run was terminated on: 19:12:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=