Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:58 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 190 190 52 5058 5058 734 Max 191 191 53 5060 5060 737 Sum 6841 6841 1891 182103 182103 26451 bravais-lattice index = 14 lattice parameter (alat) = 15.5335 a.u. unit-cell volume = 1291.2744 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 102.00 number of Kohn-Sham states= 122 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)= 15.533548 celldm(2)= 1.000000 celldm(3)= 0.397810 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.397810 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.513761 ) 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 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. # 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2793068), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5586137), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.8379205), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 1.1172273), wk = 0.0138889 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2886751 0.2793068), wk = 0.0833333 k( 8) = ( 0.0000000 0.2886751 0.5586137), wk = 0.0833333 k( 9) = ( 0.0000000 0.2886751 0.8379205), wk = 0.0833333 k( 10) = ( 0.0000000 0.2886751 1.1172273), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5773503 0.2793068), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5773503 0.5586137), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5773503 0.8379205), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5773503 1.1172273), wk = 0.0416667 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 0.2793068), wk = 0.0833333 k( 18) = ( 0.2500000 0.4330127 0.5586137), wk = 0.0833333 k( 19) = ( 0.2500000 0.4330127 0.8379205), wk = 0.0833333 k( 20) = ( 0.2500000 0.4330127 1.1172273), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0833333 k( 9) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 10) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0833333 k( 18) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0833333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0833333 Dense grid: 182103 G-vectors FFT dimensions: ( 108, 108, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.35 Mb ( 1262, 122) NL pseudopotentials 2.43 Mb ( 631, 252) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5060) G-vector shells 0.02 Mb ( 2328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.40 Mb ( 1262, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 0.94 Mb ( 252, 2, 122) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 101.96716, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 4.3 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 29.9 secs total energy = -657.76986537 Ry Harris-Foulkes estimate = -662.31607081 Ry estimated scf accuracy < 5.59567603 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 5.0 total cpu time spent up to now is 62.0 secs total energy = -655.34822741 Ry Harris-Foulkes estimate = -676.40391931 Ry estimated scf accuracy < 90.88158463 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 5.3 total cpu time spent up to now is 94.4 secs total energy = -661.00677102 Ry Harris-Foulkes estimate = -663.30601701 Ry estimated scf accuracy < 24.63897655 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -661.47871866 Ry Harris-Foulkes estimate = -661.97820438 Ry estimated scf accuracy < 1.89103576 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 3.9 total cpu time spent up to now is 132.2 secs total energy = -661.69082872 Ry Harris-Foulkes estimate = -661.90348884 Ry estimated scf accuracy < 1.29152372 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 1.0 total cpu time spent up to now is 150.1 secs total energy = -661.74163167 Ry Harris-Foulkes estimate = -661.79690866 Ry estimated scf accuracy < 0.50578388 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 3.0 total cpu time spent up to now is 169.7 secs total energy = -661.74789309 Ry Harris-Foulkes estimate = -661.78433958 Ry estimated scf accuracy < 0.30167763 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.7 total cpu time spent up to now is 188.4 secs total energy = -661.75277546 Ry Harris-Foulkes estimate = -661.77476137 Ry estimated scf accuracy < 0.10813673 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 211.3 secs total energy = -661.77834992 Ry Harris-Foulkes estimate = -661.78511416 Ry estimated scf accuracy < 0.06150181 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 229.3 secs total energy = -661.77466259 Ry Harris-Foulkes estimate = -661.77997059 Ry estimated scf accuracy < 0.01839069 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 4.0 total cpu time spent up to now is 251.0 secs total energy = -661.77670313 Ry Harris-Foulkes estimate = -661.77698978 Ry estimated scf accuracy < 0.00174668 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 4.3 total cpu time spent up to now is 278.7 secs total energy = -661.77718358 Ry Harris-Foulkes estimate = -661.77821010 Ry estimated scf accuracy < 0.00313350 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.0 total cpu time spent up to now is 298.5 secs total energy = -661.77713869 Ry Harris-Foulkes estimate = -661.77734742 Ry estimated scf accuracy < 0.00064667 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 4.2 total cpu time spent up to now is 323.8 secs total energy = -661.77743168 Ry Harris-Foulkes estimate = -661.77746155 Ry estimated scf accuracy < 0.00013294 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 1.1 total cpu time spent up to now is 341.7 secs total energy = -661.77743440 Ry Harris-Foulkes estimate = -661.77743796 Ry estimated scf accuracy < 0.00004955 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 2.8 total cpu time spent up to now is 361.3 secs total energy = -661.77742829 Ry Harris-Foulkes estimate = -661.77743794 Ry estimated scf accuracy < 0.00004470 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 3.8 total cpu time spent up to now is 381.6 secs total energy = -661.77743173 Ry Harris-Foulkes estimate = -661.77743294 Ry estimated scf accuracy < 0.00000609 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 3.8 total cpu time spent up to now is 407.1 secs total energy = -661.77743485 Ry Harris-Foulkes estimate = -661.77743490 Ry estimated scf accuracy < 0.00000017 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 435.3 secs total energy = -661.77743487 Ry Harris-Foulkes estimate = -661.77743493 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 453.3 secs total energy = -661.77743487 Ry Harris-Foulkes estimate = -661.77743490 Ry estimated scf accuracy < 0.00000026 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.4 total cpu time spent up to now is 475.4 secs total energy = -661.77743489 Ry Harris-Foulkes estimate = -661.77743490 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 5.0 total cpu time spent up to now is 497.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22621 PWs) bands (ev): -49.1221 -49.1221 -47.4328 -47.4328 -47.3683 -47.3683 -40.2304 -40.2304 -40.2302 -40.2302 -40.2302 -40.2302 -22.2568 -22.2568 -20.8697 -20.8697 -20.7572 -20.7572 -20.7075 -20.7075 -20.6061 -20.6061 -19.6863 -19.6863 -19.6450 -19.6450 -19.5873 -19.5873 -19.5461 -19.5461 -15.0649 -15.0649 -14.0963 -14.0963 -14.0942 -14.0942 -13.8254 -13.8254 -13.2804 -13.2804 -13.1719 -13.1719 -13.1605 -13.1605 -12.7390 -12.7390 -12.7289 -12.7289 -6.5628 -6.5628 -6.4051 -6.4051 -6.2016 -6.2016 -1.9160 -1.9160 -1.9137 -1.9137 -0.1865 -0.1865 -0.1830 -0.1830 -0.0248 -0.0248 0.0660 0.0660 0.0714 0.0714 0.2728 0.2728 0.6517 0.6517 0.6519 0.6519 1.0552 1.0552 1.2718 1.2718 1.2755 1.2755 1.2825 1.2825 1.6834 1.6834 1.6834 1.6834 1.7361 1.7361 1.7628 1.7628 1.7695 1.7695 1.7743 1.7743 2.0986 2.0986 2.0988 2.0988 2.5895 2.5895 2.7794 2.7794 2.9192 2.9192 2.9378 2.9378 3.5556 3.5556 3.5559 3.5559 3.6240 3.6240 3.6315 3.6315 3.7732 3.7732 5.2449 5.2449 5.4077 5.4077 5.8001 5.8001 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 0.0892 0.0892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2793 ( 22748 PWs) bands (ev): -49.1219 -49.1219 -47.4327 -47.4327 -47.3682 -47.3682 -40.2294 -40.2294 -40.2292 -40.2292 -40.2292 -40.2292 -22.2870 -22.2870 -20.8637 -20.8637 -20.7508 -20.7508 -20.7322 -20.7322 -20.6303 -20.6303 -19.6816 -19.6816 -19.6396 -19.6396 -19.5824 -19.5824 -19.5404 -19.5404 -15.0106 -15.0106 -14.0897 -14.0897 -14.0878 -14.0878 -13.8108 -13.8108 -13.2543 -13.2543 -13.1783 -13.1783 -13.1670 -13.1670 -12.7294 -12.7294 -12.7193 -12.7193 -6.4542 -6.4542 -6.2962 -6.2962 -6.0847 -6.0847 -1.9137 -1.9133 -1.9110 -1.9110 -0.2452 -0.2440 -0.2440 -0.2358 0.0114 0.0114 0.0820 0.0820 0.0835 0.0892 0.2576 0.2576 0.4889 0.4889 0.4897 0.4957 0.8764 0.8764 1.1447 1.1447 1.2360 1.2360 1.2445 1.2453 1.5390 1.5390 1.5472 1.5531 1.5531 1.5536 1.7092 1.7104 1.7104 1.7173 1.9616 1.9616 2.1806 2.1865 2.1865 2.1976 2.6005 2.6005 2.7909 2.7909 2.9526 2.9526 2.9717 2.9740 3.5349 3.5402 3.5402 3.5418 3.7283 3.7404 3.7404 3.7434 3.8008 3.8008 5.0640 5.0640 5.2137 5.2137 5.5649 5.5649 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 0.0405 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5586 ( 22814 PWs) bands (ev): -49.1216 -49.1216 -47.4323 -47.4323 -47.3678 -47.3678 -40.2268 -40.2268 -40.2266 -40.2266 -40.2266 -40.2266 -22.3616 -22.3616 -20.8483 -20.8483 -20.7935 -20.7935 -20.7346 -20.7346 -20.6905 -20.6905 -19.6699 -19.6699 -19.6259 -19.6259 -19.5700 -19.5700 -19.5258 -19.5258 -14.8763 -14.8763 -14.0730 -14.0730 -14.0715 -14.0715 -13.7757 -13.7757 -13.1970 -13.1970 -13.1881 -13.1881 -13.1859 -13.1859 -12.7020 -12.7020 -12.6921 -12.6921 -6.1542 -6.1542 -6.0001 -6.0001 -5.7740 -5.7740 -1.9056 -1.9050 -1.9023 -1.9023 -0.4222 -0.4187 -0.4187 -0.4094 0.0304 0.0304 0.0570 0.0605 0.0605 0.0678 0.1052 0.1052 0.3400 0.3400 0.3436 0.3520 0.6225 0.6225 0.7698 0.7698 0.7721 0.7800 0.8299 0.8299 1.3927 1.3927 1.3933 1.3959 1.4080 1.4080 1.7393 1.7493 1.7493 1.7572 2.0824 2.0824 2.3982 2.4041 2.4041 2.4132 2.6288 2.6288 2.8203 2.8203 3.0056 3.0056 3.0274 3.0289 3.4996 3.5064 3.5064 3.5121 3.8300 3.8300 3.8829 3.8935 3.8935 3.9009 4.6316 4.6316 4.7195 4.7195 4.9831 4.9831 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 0.9998 0.9998 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8379 ( 22850 PWs) bands (ev): -49.1212 -49.1212 -47.4319 -47.4319 -47.3674 -47.3674 -40.2239 -40.2239 -40.2236 -40.2236 -40.2236 -40.2236 -22.4435 -22.4435 -20.8615 -20.8615 -20.8307 -20.8307 -20.7573 -20.7573 -20.7162 -20.7162 -19.6564 -19.6564 -19.6101 -19.6101 -19.5559 -19.5559 -19.5092 -19.5092 -14.7299 -14.7299 -14.0538 -14.0538 -14.0529 -14.0529 -13.7381 -13.7381 -13.2214 -13.2214 -13.2105 -13.2105 -13.1124 -13.1124 -12.6666 -12.6666 -12.6569 -12.6569 -5.7547 -5.7547 -5.6200 -5.6200 -5.3912 -5.3912 -1.8910 -1.8904 -1.8872 -1.8872 -0.6254 -0.6233 -0.6233 -0.6167 -0.4527 -0.4527 -0.1918 -0.1896 -0.1896 -0.1834 0.2158 0.2158 0.3165 0.3165 0.3986 0.3986 0.4058 0.4080 0.4754 0.4754 0.4754 0.4859 0.6806 0.6806 1.0921 1.0923 1.0923 1.0955 1.4130 1.4130 1.8487 1.8565 1.8565 1.8603 2.0800 2.0800 2.5711 2.5801 2.5801 2.5835 2.6616 2.6616 2.8543 2.8543 3.0420 3.0420 3.0654 3.0660 3.5578 3.5610 3.5610 3.5690 3.7075 3.7075 3.8935 3.8993 3.8993 3.9078 4.0992 4.0992 4.3109 4.3109 4.3468 4.3468 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 0.9982 0.9982 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1172 ( 22880 PWs) bands (ev): -49.1209 -49.1209 -47.4316 -47.4316 -47.3672 -47.3672 -40.2220 -40.2220 -40.2216 -40.2216 -40.2216 -40.2216 -22.4955 -22.4955 -20.9049 -20.9049 -20.8191 -20.8191 -20.7999 -20.7999 -20.7041 -20.7041 -19.6476 -19.6476 -19.5997 -19.5997 -19.5467 -19.5467 -19.4984 -19.4984 -14.6387 -14.6387 -14.0413 -14.0413 -14.0407 -14.0407 -13.7136 -13.7136 -13.2387 -13.2387 -13.2280 -13.2280 -13.0627 -13.0627 -12.6415 -12.6415 -12.6318 -12.6318 -5.4421 -5.4421 -5.3427 -5.3427 -5.1201 -5.1201 -1.8768 -1.8765 -1.8728 -1.8728 -0.8195 -0.8195 -0.7557 -0.7557 -0.7553 -0.7524 -0.4197 -0.4197 -0.4192 -0.4163 0.0323 0.0323 0.2905 0.2905 0.3879 0.3879 0.3929 0.3971 0.4950 0.4950 0.5012 0.5019 0.6944 0.6944 0.8760 0.8760 0.8763 0.8784 1.4421 1.4421 1.9073 1.9112 1.9113 1.9113 2.0420 2.0420 2.6583 2.6632 2.6670 2.6670 2.6833 2.6833 2.8769 2.8769 3.0588 3.0588 3.0826 3.0828 3.4953 3.4953 3.6399 3.6399 3.6421 3.6461 3.6580 3.6580 3.8324 3.8324 3.8334 3.8391 3.9396 3.9396 4.2420 4.2420 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 0.9986 0.9980 0.9974 0.9974 0.9914 0.9914 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 22711 PWs) bands (ev): -49.1221 -49.1221 -47.4328 -47.4328 -47.3683 -47.3683 -40.2304 -40.2304 -40.2302 -40.2302 -40.2302 -40.2302 -22.2568 -22.2568 -20.8697 -20.8697 -20.7572 -20.7572 -20.7075 -20.7075 -20.6061 -20.6061 -19.6854 -19.6854 -19.6467 -19.6467 -19.5857 -19.5857 -19.5471 -19.5471 -15.0294 -15.0294 -14.2125 -14.2125 -14.0999 -14.0999 -13.7141 -13.7141 -13.4576 -13.4576 -13.1423 -13.1423 -12.9899 -12.9899 -12.7586 -12.7586 -12.7489 -12.7489 -6.5633 -6.5633 -6.4313 -6.4313 -6.2099 -6.2099 -1.9614 -1.9614 -1.8370 -1.8370 -0.4197 -0.4197 -0.2552 -0.2552 0.1700 0.1700 0.3076 0.3076 0.3652 0.3652 0.4170 0.4170 0.6099 0.6099 0.6485 0.6485 0.7930 0.7930 1.0289 1.0289 1.2209 1.2209 1.3652 1.3652 1.6639 1.6639 1.6656 1.6656 1.6755 1.6755 1.6983 1.6983 1.7923 1.7923 2.0218 2.0218 2.0878 2.0878 2.0908 2.0908 2.4913 2.4913 2.6680 2.6680 2.7391 2.7391 2.8438 2.8438 3.4966 3.4966 3.5909 3.5909 3.6214 3.6214 3.7463 3.7463 4.0100 4.0100 5.2427 5.2427 5.4040 5.4040 5.7980 5.7980 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 0.9972 0.9972 0.6549 0.6549 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2793 ( 22768 PWs) bands (ev): -49.1219 -49.1219 -47.4327 -47.4327 -47.3682 -47.3682 -40.2294 -40.2294 -40.2292 -40.2292 -40.2292 -40.2292 -22.2870 -22.2870 -20.8637 -20.8637 -20.7508 -20.7508 -20.7322 -20.7322 -20.6303 -20.6303 -19.6808 -19.6808 -19.6414 -19.6414 -19.5807 -19.5807 -19.5414 -19.5414 -14.9737 -14.9737 -14.2033 -14.2032 -14.0934 -14.0934 -13.7026 -13.7026 -13.4448 -13.4448 -13.1496 -13.1496 -12.9866 -12.9865 -12.7477 -12.7476 -12.7378 -12.7378 -6.4555 -6.4555 -6.3214 -6.3214 -6.0922 -6.0922 -1.9568 -1.9567 -1.8369 -1.8367 -0.4254 -0.4230 -0.2932 -0.2879 0.1410 0.1469 0.2202 0.2222 0.3192 0.3203 0.3804 0.3827 0.4105 0.4127 0.5166 0.5177 0.8288 0.8291 1.0487 1.0538 1.2092 1.2097 1.2511 1.2527 1.5310 1.5324 1.5456 1.5494 1.6081 1.6122 1.6424 1.6424 1.6773 1.6806 1.9540 1.9585 2.0868 2.0967 2.2476 2.2521 2.5285 2.5300 2.6943 2.6967 2.7684 2.7703 2.8875 2.8892 3.5027 3.5072 3.5984 3.6007 3.7196 3.7279 3.8088 3.8158 4.0197 4.0199 5.0693 5.0693 5.2143 5.2144 5.5657 5.5658 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 0.9808 0.9772 0.1807 0.1612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5586 ( 22781 PWs) bands (ev): -49.1216 -49.1216 -47.4323 -47.4323 -47.3678 -47.3678 -40.2268 -40.2268 -40.2266 -40.2266 -40.2266 -40.2266 -22.3616 -22.3616 -20.8483 -20.8483 -20.7935 -20.7935 -20.7346 -20.7346 -20.6905 -20.6905 -19.6690 -19.6690 -19.6277 -19.6277 -19.5682 -19.5682 -19.5269 -19.5269 -14.8354 -14.8354 -14.1801 -14.1800 -14.0770 -14.0770 -13.6767 -13.6767 -13.4170 -13.4168 -13.1702 -13.1702 -12.9746 -12.9745 -12.7173 -12.7173 -12.7067 -12.7067 -6.1586 -6.1585 -6.0214 -6.0213 -5.7792 -5.7792 -1.9434 -1.9431 -1.8358 -1.8355 -0.4867 -0.4821 -0.4557 -0.4485 -0.0716 -0.0687 -0.0192 -0.0149 0.1220 0.1238 0.3271 0.3277 0.3434 0.3472 0.4643 0.4666 0.5698 0.5704 0.8231 0.8241 0.8323 0.8346 1.0827 1.0858 1.3575 1.3590 1.3776 1.3796 1.4756 1.4771 1.5750 1.5827 1.7018 1.7106 1.9897 1.9960 2.2505 2.2559 2.4313 2.4342 2.6183 2.6238 2.7452 2.7483 2.7870 2.7893 2.9611 2.9625 3.4864 3.4934 3.5601 3.5650 3.8815 3.8909 3.9256 3.9345 3.9886 3.9892 4.6812 4.6813 4.7313 4.7315 4.9907 4.9908 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 0.9999 0.9999 0.5490 0.4910 0.0532 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8379 ( 22806 PWs) bands (ev): -49.1212 -49.1212 -47.4319 -47.4319 -47.3674 -47.3674 -40.2239 -40.2239 -40.2236 -40.2236 -40.2236 -40.2236 -22.4435 -22.4435 -20.8615 -20.8615 -20.8307 -20.8307 -20.7573 -20.7573 -20.7162 -20.7162 -19.6555 -19.6555 -19.6121 -19.6121 -19.5539 -19.5539 -19.5104 -19.5104 -14.6841 -14.6840 -14.1533 -14.1532 -14.0584 -14.0584 -13.6519 -13.6519 -13.3947 -13.3946 -13.1966 -13.1966 -12.9521 -12.9521 -12.6790 -12.6790 -12.6669 -12.6669 -5.7658 -5.7657 -5.6333 -5.6333 -5.3931 -5.3931 -1.9233 -1.9230 -1.8325 -1.8322 -0.7177 -0.7147 -0.6400 -0.6360 -0.4279 -0.4254 -0.2253 -0.2208 -0.1871 -0.1822 0.1258 0.1305 0.2058 0.2082 0.3063 0.3069 0.4626 0.4663 0.7075 0.7082 0.7828 0.7866 0.9499 0.9522 1.0858 1.0882 1.1035 1.1067 1.5037 1.5050 1.6659 1.6714 1.7827 1.7882 2.0171 2.0224 2.3719 2.3742 2.5047 2.5065 2.7289 2.7354 2.7590 2.7606 2.8172 2.8191 3.0226 3.0231 3.5291 3.5333 3.5796 3.5849 3.7684 3.7704 3.9034 3.9096 3.9138 3.9219 4.1582 4.1585 4.3698 4.3701 4.4433 4.4433 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 0.8014 0.7142 0.3064 0.2814 0.0061 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 1.1172 ( 22821 PWs) bands (ev): -49.1209 -49.1209 -47.4316 -47.4316 -47.3672 -47.3672 -40.2220 -40.2220 -40.2217 -40.2217 -40.2216 -40.2216 -22.4955 -22.4955 -20.9049 -20.9049 -20.8191 -20.8191 -20.7999 -20.7999 -20.7041 -20.7040 -19.6466 -19.6466 -19.6018 -19.6018 -19.5446 -19.5446 -19.4996 -19.4996 -14.5896 -14.5895 -14.1348 -14.1348 -14.0462 -14.0462 -13.6374 -13.6374 -13.3862 -13.3861 -13.2151 -13.2151 -12.9314 -12.9314 -12.6523 -12.6522 -12.6390 -12.6390 -5.4627 -5.4627 -5.3449 -5.3449 -5.1199 -5.1199 -1.9059 -1.9058 -1.8283 -1.8281 -0.9705 -0.9700 -0.7735 -0.7723 -0.6679 -0.6668 -0.4002 -0.3981 -0.3256 -0.3210 -0.1954 -0.1915 0.1417 0.1436 0.2567 0.2572 0.4979 0.4988 0.7438 0.7447 0.7538 0.7557 0.8054 0.8084 0.8789 0.8816 1.1461 1.1479 1.5579 1.5585 1.7518 1.7550 1.8242 1.8258 1.9764 1.9780 2.4225 2.4232 2.4808 2.4812 2.7088 2.7092 2.7851 2.7869 2.8846 2.8850 3.0550 3.0550 3.4267 3.4270 3.6357 3.6374 3.6858 3.6875 3.7596 3.7598 3.8360 3.8388 3.8539 3.8569 4.0061 4.0062 4.4018 4.4018 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 0.9464 0.9446 0.0609 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 22734 PWs) bands (ev): -49.1221 -49.1221 -47.4328 -47.4328 -47.3683 -47.3683 -40.2304 -40.2304 -40.2303 -40.2303 -40.2302 -40.2302 -22.2568 -22.2568 -20.8697 -20.8697 -20.7572 -20.7572 -20.7075 -20.7075 -20.6061 -20.6061 -19.6846 -19.6846 -19.6484 -19.6484 -19.5840 -19.5840 -19.5482 -19.5482 -14.9889 -14.9889 -14.3009 -14.3009 -14.1044 -14.1044 -13.6427 -13.6427 -13.5433 -13.5433 -13.1156 -13.1156 -12.8933 -12.8933 -12.7820 -12.7820 -12.7738 -12.7738 -6.5622 -6.5622 -6.4591 -6.4591 -6.2178 -6.2178 -2.0039 -2.0039 -1.7583 -1.7583 -0.5322 -0.5322 -0.2203 -0.2203 0.3574 0.3574 0.3641 0.3641 0.4751 0.4751 0.5524 0.5524 0.6451 0.6451 0.6936 0.6936 0.7692 0.7692 1.0054 1.0054 1.1132 1.1132 1.3009 1.3009 1.4252 1.4252 1.4582 1.4582 1.6825 1.6825 1.7130 1.7130 1.8292 1.8292 2.0756 2.0756 2.0831 2.0831 2.2995 2.2995 2.4092 2.4092 2.5688 2.5688 2.6187 2.6187 2.7381 2.7381 3.4779 3.4779 3.5837 3.5837 3.6309 3.6309 3.8298 3.8298 4.1803 4.1803 5.2405 5.2405 5.4003 5.4003 5.7959 5.7959 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 0.9999 0.9999 0.6722 0.6722 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2793 ( 22764 PWs) bands (ev): -49.1219 -49.1219 -47.4327 -47.4327 -47.3682 -47.3682 -40.2293 -40.2293 -40.2292 -40.2292 -40.2292 -40.2292 -22.2870 -22.2870 -20.8637 -20.8637 -20.7508 -20.7508 -20.7322 -20.7322 -20.6303 -20.6303 -19.6799 -19.6799 -19.6431 -19.6431 -19.5790 -19.5790 -19.5425 -19.5425 -14.9309 -14.9309 -14.2921 -14.2921 -14.0980 -14.0980 -13.6246 -13.6244 -13.5406 -13.5406 -13.1241 -13.1241 -12.8924 -12.8923 -12.7687 -12.7685 -12.7603 -12.7602 -6.4558 -6.4557 -6.3476 -6.3476 -6.0993 -6.0993 -1.9976 -1.9974 -1.7603 -1.7601 -0.5277 -0.5257 -0.2482 -0.2412 0.0622 0.0627 0.2842 0.2923 0.3666 0.3684 0.4680 0.4730 0.6493 0.6539 0.7784 0.7792 0.7806 0.7878 0.9262 0.9306 1.0789 1.0824 1.2243 1.2276 1.4023 1.4051 1.5283 1.5365 1.6190 1.6196 1.6348 1.6361 1.7155 1.7168 1.9081 1.9161 1.9657 1.9774 2.3373 2.3402 2.4397 2.4426 2.6264 2.6353 2.6995 2.7035 2.7765 2.7782 3.4788 3.4840 3.6432 3.6452 3.6997 3.7086 3.8723 3.8794 4.1765 4.1765 5.0760 5.0761 5.2146 5.2148 5.5665 5.5666 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 0.9999 0.9997 0.9721 0.9629 0.1086 0.0968 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5586 ( 22800 PWs) bands (ev): -49.1216 -49.1216 -47.4323 -47.4323 -47.3678 -47.3678 -40.2267 -40.2267 -40.2267 -40.2266 -40.2266 -40.2266 -22.3616 -22.3616 -20.8483 -20.8483 -20.7935 -20.7935 -20.7346 -20.7346 -20.6905 -20.6905 -19.6681 -19.6681 -19.6295 -19.6295 -19.5664 -19.5664 -19.5281 -19.5281 -14.7858 -14.7858 -14.2707 -14.2707 -14.0817 -14.0817 -13.5835 -13.5834 -13.5354 -13.5354 -13.1474 -13.1474 -12.8869 -12.8869 -12.7347 -12.7346 -12.7219 -12.7219 -6.1632 -6.1631 -6.0423 -6.0422 -5.7841 -5.7841 -1.9799 -1.9796 -1.7659 -1.7656 -0.5461 -0.5419 -0.4507 -0.4427 -0.2337 -0.2323 -0.0266 -0.0230 0.1646 0.1673 0.4343 0.4438 0.4509 0.4541 0.6339 0.6399 0.6636 0.6637 0.7894 0.7914 0.8957 0.8996 1.1414 1.1451 1.3555 1.3600 1.3690 1.3732 1.4981 1.5046 1.5685 1.5714 1.6116 1.6198 1.8805 1.8915 2.1169 2.1220 2.3828 2.3852 2.5240 2.5301 2.6271 2.6347 2.7956 2.7972 2.8690 2.8717 3.4684 3.4758 3.6023 3.6065 3.8783 3.8882 3.9598 3.9690 4.0928 4.0930 4.7340 4.7345 4.7440 4.7442 4.9988 4.9990 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 0.9999 0.9998 0.0291 0.0259 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8379 ( 22802 PWs) bands (ev): -49.1212 -49.1212 -47.4319 -47.4319 -47.3674 -47.3674 -40.2238 -40.2238 -40.2237 -40.2237 -40.2236 -40.2236 -22.4435 -22.4435 -20.8615 -20.8615 -20.8307 -20.8307 -20.7573 -20.7573 -20.7162 -20.7162 -19.6545 -19.6545 -19.6140 -19.6140 -19.5520 -19.5520 -19.5116 -19.5116 -14.6241 -14.6240 -14.2476 -14.2475 -14.0633 -14.0633 -13.5479 -13.5478 -13.5301 -13.5300 -13.1764 -13.1764 -12.8732 -12.8732 -12.6938 -12.6937 -12.6749 -12.6749 -5.7783 -5.7781 -5.6449 -5.6448 -5.3950 -5.3949 -1.9553 -1.9550 -1.7749 -1.7745 -0.7846 -0.7823 -0.6563 -0.6527 -0.4539 -0.4477 -0.2587 -0.2541 -0.2175 -0.2168 0.1409 0.1474 0.2094 0.2132 0.3424 0.3438 0.5755 0.5780 0.7749 0.7757 0.9232 0.9285 1.0733 1.0822 1.0911 1.0961 1.3675 1.3747 1.5506 1.5551 1.5656 1.5709 1.6290 1.6347 1.9423 1.9558 2.2663 2.2678 2.3463 2.3504 2.4894 2.4934 2.6367 2.6426 2.8989 2.9004 2.9587 2.9605 3.4983 3.5022 3.5959 3.6007 3.8146 3.8174 3.9107 3.9169 3.9293 3.9376 4.1967 4.1974 4.3967 4.3971 4.5612 4.5613 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 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 1.1172 ( 22802 PWs) bands (ev): -49.1209 -49.1209 -47.4316 -47.4316 -47.3672 -47.3672 -40.2219 -40.2219 -40.2218 -40.2218 -40.2216 -40.2216 -22.4955 -22.4955 -20.9049 -20.9049 -20.8191 -20.8191 -20.7999 -20.7999 -20.7041 -20.7040 -19.6456 -19.6456 -19.6038 -19.6038 -19.5425 -19.5425 -19.5008 -19.5008 -14.5205 -14.5205 -14.2330 -14.2329 -14.0512 -14.0512 -13.5381 -13.5381 -13.5198 -13.5197 -13.1963 -13.1963 -12.8593 -12.8593 -12.6656 -12.6656 -12.6432 -12.6431 -5.4835 -5.4834 -5.3464 -5.3464 -5.1197 -5.1197 -1.9352 -1.9350 -1.7836 -1.7835 -1.0572 -1.0568 -0.7896 -0.7886 -0.6083 -0.6054 -0.3851 -0.3833 -0.3814 -0.3788 -0.2118 -0.2087 0.0654 0.0683 0.2227 0.2230 0.6163 0.6168 0.6996 0.7011 0.8552 0.8571 1.0148 1.0185 1.0284 1.0304 1.5579 1.5705 1.5955 1.6065 1.6430 1.6454 1.7299 1.7386 1.9365 1.9556 2.1934 2.2019 2.2766 2.2781 2.3273 2.3275 2.7039 2.7059 2.9827 2.9844 3.0082 3.0088 3.3700 3.3703 3.6303 3.6320 3.7305 3.7319 3.8261 3.8266 3.8392 3.8423 3.8639 3.8664 4.0614 4.0615 4.5340 4.5341 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 0.9620 0.9562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 22783 PWs) bands (ev): -49.1221 -49.1221 -47.4328 -47.4328 -47.3683 -47.3683 -40.2304 -40.2304 -40.2303 -40.2303 -40.2302 -40.2302 -22.2568 -22.2568 -20.8697 -20.8697 -20.7572 -20.7572 -20.7075 -20.7075 -20.6061 -20.6061 -19.6849 -19.6842 -19.6493 -19.6475 -19.5849 -19.5831 -19.5486 -19.5479 -14.9898 -14.9897 -14.2776 -14.2770 -14.1380 -14.1377 -13.6400 -13.6393 -13.5264 -13.5257 -13.1284 -13.1221 -12.8973 -12.8920 -12.8121 -12.8036 -12.7503 -12.7424 -6.5618 -6.5617 -6.4597 -6.4597 -6.2177 -6.2177 -2.0138 -2.0106 -1.7479 -1.7439 -0.4984 -0.4980 -0.2932 -0.2907 0.3551 0.3551 0.4203 0.4319 0.5000 0.5013 0.5717 0.5717 0.6032 0.6048 0.6260 0.6268 0.7834 0.7838 1.0082 1.0083 1.1367 1.1386 1.2429 1.2497 1.4504 1.4505 1.5402 1.5479 1.6745 1.6749 1.7333 1.7333 1.8140 1.8141 2.0700 2.0706 2.0908 2.0909 2.1832 2.1952 2.3645 2.3762 2.5625 2.5714 2.6682 2.6802 2.7814 2.7978 3.4628 3.4638 3.5177 3.5225 3.7247 3.7288 3.7872 3.7885 4.1882 4.1885 5.2405 5.2405 5.4003 5.4003 5.7959 5.7959 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 0.9971 0.9931 0.0780 0.0247 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2793 ( 22789 PWs) bands (ev): -49.1219 -49.1219 -47.4327 -47.4327 -47.3682 -47.3682 -40.2293 -40.2293 -40.2292 -40.2292 -40.2292 -40.2292 -22.2870 -22.2870 -20.8637 -20.8637 -20.7508 -20.7508 -20.7322 -20.7322 -20.6303 -20.6303 -19.6803 -19.6796 -19.6440 -19.6422 -19.5799 -19.5781 -19.5429 -19.5422 -14.9320 -14.9318 -14.2691 -14.2686 -14.1303 -14.1300 -13.6251 -13.6243 -13.5214 -13.5207 -13.1368 -13.1303 -12.8959 -12.8903 -12.7989 -12.7899 -12.7377 -12.7297 -6.4553 -6.4552 -6.3481 -6.3481 -6.0993 -6.0993 -2.0078 -2.0046 -1.7493 -1.7452 -0.5052 -0.5045 -0.2991 -0.2962 0.0801 0.0822 0.3011 0.3042 0.3971 0.3980 0.4389 0.4520 0.6159 0.6224 0.6958 0.7030 0.8089 0.8126 0.9514 0.9563 1.1949 1.2017 1.2251 1.2345 1.3720 1.3751 1.5338 1.5370 1.6049 1.6081 1.6474 1.6479 1.6907 1.6926 1.9175 1.9205 1.9351 1.9376 2.2946 2.3061 2.4829 2.4895 2.6073 2.6137 2.6931 2.7043 2.7982 2.8124 3.5024 3.5072 3.5725 3.5760 3.7606 3.7668 3.8485 3.8546 4.1846 4.1850 5.0762 5.0763 5.2145 5.2146 5.5665 5.5666 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 0.9999 0.9824 0.9609 0.0241 0.0086 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5586 ( 22791 PWs) bands (ev): -49.1216 -49.1216 -47.4323 -47.4323 -47.3678 -47.3678 -40.2267 -40.2267 -40.2266 -40.2266 -40.2266 -40.2266 -22.3616 -22.3616 -20.8483 -20.8483 -20.7935 -20.7935 -20.7346 -20.7346 -20.6905 -20.6905 -19.6685 -19.6677 -19.6305 -19.6286 -19.5674 -19.5654 -19.5285 -19.5277 -14.7874 -14.7872 -14.2482 -14.2479 -14.1112 -14.1111 -13.5937 -13.5927 -13.5088 -13.5078 -13.1597 -13.1527 -12.8897 -12.8840 -12.7624 -12.7528 -12.7035 -12.6950 -6.1629 -6.1628 -6.0426 -6.0426 -5.7841 -5.7841 -1.9916 -1.9880 -1.7534 -1.7491 -0.5656 -0.5645 -0.4158 -0.4124 -0.2381 -0.2371 -0.0745 -0.0736 0.2656 0.2679 0.3721 0.3794 0.4028 0.4068 0.6456 0.6494 0.6787 0.6839 0.7889 0.7893 0.8810 0.8867 1.2475 1.2546 1.3119 1.3153 1.3940 1.3955 1.4702 1.4718 1.5202 1.5233 1.6912 1.6964 1.8847 1.8911 2.0001 2.0035 2.4139 2.4217 2.5805 2.5857 2.6777 2.6823 2.7198 2.7294 2.8592 2.8661 3.4999 3.5054 3.5650 3.5688 3.8922 3.8989 3.9507 3.9558 4.1025 4.1035 4.7356 4.7363 4.7430 4.7434 4.9986 4.9988 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 0.9943 0.9920 0.8870 0.7946 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.8379 ( 22820 PWs) bands (ev): -49.1212 -49.1212 -47.4319 -47.4319 -47.3674 -47.3674 -40.2238 -40.2238 -40.2237 -40.2237 -40.2236 -40.2236 -22.4435 -22.4435 -20.8615 -20.8615 -20.8307 -20.8307 -20.7573 -20.7573 -20.7162 -20.7162 -19.6549 -19.6541 -19.6151 -19.6129 -19.5531 -19.5509 -19.5120 -19.5112 -14.6265 -14.6264 -14.2250 -14.2249 -14.0903 -14.0899 -13.5697 -13.5688 -13.4945 -13.4928 -13.1877 -13.1804 -12.8757 -12.8704 -12.7177 -12.7080 -12.6610 -12.6523 -5.7781 -5.7780 -5.6450 -5.6450 -5.3950 -5.3949 -1.9702 -1.9661 -1.7598 -1.7552 -0.7931 -0.7915 -0.6457 -0.6431 -0.4270 -0.4244 -0.3651 -0.3637 -0.0840 -0.0837 0.0730 0.0750 0.2450 0.2504 0.3146 0.3179 0.5132 0.5215 0.8592 0.8616 0.8784 0.8792 1.0469 1.0492 1.2534 1.2587 1.2678 1.2738 1.4988 1.5013 1.5584 1.5594 1.7412 1.7465 1.9513 1.9574 2.0976 2.1021 2.4349 2.4364 2.4970 2.4973 2.7186 2.7227 2.8356 2.8397 2.9458 2.9495 3.5002 3.5023 3.5872 3.5902 3.8285 3.8304 3.9152 3.9198 3.9261 3.9324 4.1967 4.1972 4.3963 4.3969 4.5632 4.5640 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 0.8958 0.8635 0.0016 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 1.1172 ( 22835 PWs) bands (ev): -49.1209 -49.1209 -47.4316 -47.4316 -47.3672 -47.3672 -40.2219 -40.2219 -40.2217 -40.2217 -40.2216 -40.2216 -22.4955 -22.4955 -20.9049 -20.9049 -20.8191 -20.8191 -20.7999 -20.7999 -20.7041 -20.7040 -19.6460 -19.6452 -19.6049 -19.6027 -19.5437 -19.5414 -19.5013 -19.5004 -14.5242 -14.5241 -14.2096 -14.2094 -14.0770 -14.0764 -13.5601 -13.5594 -13.4859 -13.4837 -13.2067 -13.1993 -12.8616 -12.8567 -12.6873 -12.6777 -12.6317 -12.6230 -5.4835 -5.4834 -5.3465 -5.3464 -5.1197 -5.1197 -1.9539 -1.9494 -1.7660 -1.7613 -1.0653 -1.0649 -0.7712 -0.7694 -0.5951 -0.5935 -0.4477 -0.4463 -0.3295 -0.3282 -0.2296 -0.2279 0.0904 0.0909 0.1920 0.1959 0.5606 0.5726 0.7409 0.7422 0.8385 0.8397 0.9411 0.9444 1.2553 1.2595 1.3727 1.3790 1.5929 1.5965 1.7119 1.7156 1.7649 1.7717 1.9444 1.9479 2.1217 2.1258 2.2639 2.2666 2.3834 2.3870 2.7498 2.7504 2.9322 2.9341 3.0019 3.0035 3.3621 3.3626 3.6590 3.6624 3.7157 3.7186 3.8199 3.8236 3.8367 3.8367 3.8737 3.8772 4.0594 4.0607 4.5370 4.5377 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 0.4643 0.4535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7478 ev ! total energy = -661.77743489 Ry Harris-Foulkes estimate = -661.77743490 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -402.09747819 Ry hartree contribution = 242.26144046 Ry xc contribution = -134.32486989 Ry ewald contribution = -367.61554614 Ry smearing contrib. (-TS) = -0.00098112 Ry convergence has been achieved in 22 iterations Writing output data file NaLiCO3.save init_run : 15.79s CPU 9.61s WALL ( 1 calls) electrons : 769.20s CPU 486.51s WALL ( 1 calls) Called by init_run: wfcinit : 14.60s CPU 8.84s WALL ( 1 calls) potinit : 0.28s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 604.07s CPU 401.36s WALL ( 22 calls) sum_band : 161.14s CPU 83.03s WALL ( 22 calls) v_of_rho : 0.74s CPU 0.38s WALL ( 23 calls) v_h : 0.05s CPU 0.02s WALL ( 23 calls) v_xc : 0.69s CPU 0.36s WALL ( 23 calls) newd : 2.41s CPU 1.28s WALL ( 23 calls) mix_rho : 0.70s CPU 0.37s WALL ( 22 calls) Called by c_bands: init_us_2 : 2.91s CPU 1.54s WALL ( 900 calls) cegterg : 583.39s CPU 390.28s WALL ( 440 calls) Called by sum_band: sum_band:bec : 2.90s CPU 1.47s WALL ( 440 calls) addusdens : 2.50s CPU 1.60s WALL ( 22 calls) Called by *egterg: h_psi : 467.74s CPU 280.22s WALL ( 1805 calls) s_psi : 15.23s CPU 13.53s WALL ( 1805 calls) g_psi : 0.61s CPU 0.66s WALL ( 1345 calls) cdiaghg : 40.08s CPU 40.29s WALL ( 1785 calls) cegterg:over : 17.50s CPU 17.44s WALL ( 1345 calls) cegterg:upda : 19.60s CPU 19.26s WALL ( 1345 calls) cegterg:last : 6.72s CPU 6.72s WALL ( 440 calls) cdiaghg:chol : 2.36s CPU 2.44s WALL ( 1785 calls) cdiaghg:inve : 1.70s CPU 1.81s WALL ( 1785 calls) cdiaghg:para : 3.08s CPU 3.23s WALL ( 3570 calls) Called by h_psi: h_psi:vloc : 425.53s CPU 245.37s WALL ( 1805 calls) h_psi:vnl : 38.82s CPU 32.44s WALL ( 1805 calls) add_vuspsi : 17.12s CPU 14.47s WALL ( 1805 calls) General routines calbec : 40.32s CPU 27.43s WALL ( 2245 calls) fft : 1.22s CPU 0.62s WALL ( 433 calls) fftw : 519.96s CPU 289.15s WALL ( 628768 calls) Parallel routines fft_scatter : 163.92s CPU 103.80s WALL ( 629201 calls) PWSCF : 13m14.24s CPU 8m28.00s WALL This run was terminated on: 15:49:26 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=