Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 31 8 3369 1602 236 Max 52 32 9 3378 1622 249 Sum 1857 1135 323 121397 58039 8775 bravais-lattice index = 14 lattice parameter (alat) = 7.5060 a.u. unit-cell volume = 1216.0393 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 7.505992 celldm(2)= 1.268379 celldm(3)= 2.267120 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.268379 0.000000 ) a(3) = ( 0.000000 0.000000 2.267120 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.788408 -0.000000 ) b(3) = ( 0.000000 0.000000 0.441088 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 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) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no 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 [0,0,1] 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1335599 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1335599 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1470294), wk = 0.0190476 k( 3) = ( 0.0000000 0.1576816 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1576816 0.1470294), wk = 0.0380952 k( 5) = ( 0.0000000 0.3153632 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.3153632 0.1470294), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1470294), wk = 0.0380952 k( 9) = ( 0.1428571 0.1576816 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1576816 0.1470294), wk = 0.0761905 k( 11) = ( 0.1428571 0.3153632 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.3153632 0.1470294), wk = 0.0761905 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1470294), wk = 0.0380952 k( 15) = ( 0.2857143 0.1576816 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1576816 0.1470294), wk = 0.0761905 k( 17) = ( 0.2857143 0.3153632 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.3153632 0.1470294), wk = 0.0761905 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1470294), wk = 0.0380952 k( 21) = ( 0.4285714 0.1576816 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1576816 0.1470294), wk = 0.0761905 k( 23) = ( 0.4285714 0.3153632 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.3153632 0.1470294), wk = 0.0761905 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0380952 k( 9) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0761905 k( 11) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0761905 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0380952 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0761905 k( 17) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0761905 k( 19) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0761905 k( 23) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0761905 Dense grid: 121397 G-vectors FFT dimensions: ( 45, 60, 100) Smooth grid: 58039 G-vectors FFT dimensions: ( 36, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 416, 118) NL pseudopotentials 0.88 Mb ( 208, 276) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3376) G-vector shells 0.01 Mb ( 1714) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 416, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.99 Mb ( 276, 2, 118) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 97.96179, renormalised to 98.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 24.0 secs total energy = -678.77185910 Ry Harris-Foulkes estimate = -680.69938303 Ry estimated scf accuracy < 2.53966772 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 39.1 secs total energy = -678.91617269 Ry Harris-Foulkes estimate = -681.72754297 Ry estimated scf accuracy < 6.75909099 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 50.9 secs total energy = -679.95840135 Ry Harris-Foulkes estimate = -680.18192638 Ry estimated scf accuracy < 0.57868772 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 3.1 total cpu time spent up to now is 63.6 secs total energy = -680.12027597 Ry Harris-Foulkes estimate = -680.13370318 Ry estimated scf accuracy < 0.03034912 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 6.6 total cpu time spent up to now is 82.4 secs total energy = -680.12397110 Ry Harris-Foulkes estimate = -680.13207626 Ry estimated scf accuracy < 0.01863425 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.9 total cpu time spent up to now is 93.8 secs total energy = -680.12787880 Ry Harris-Foulkes estimate = -680.12868859 Ry estimated scf accuracy < 0.00201552 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 6.4 total cpu time spent up to now is 109.6 secs total energy = -680.12836556 Ry Harris-Foulkes estimate = -680.12844172 Ry estimated scf accuracy < 0.00015485 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.2 total cpu time spent up to now is 122.0 secs total energy = -680.12839894 Ry Harris-Foulkes estimate = -680.12841082 Ry estimated scf accuracy < 0.00003064 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 133.7 secs total energy = -680.12840368 Ry Harris-Foulkes estimate = -680.12840569 Ry estimated scf accuracy < 0.00000603 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 146.7 secs total energy = -680.12840548 Ry Harris-Foulkes estimate = -680.12840581 Ry estimated scf accuracy < 0.00000090 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.1 secs total energy = -680.12840555 Ry Harris-Foulkes estimate = -680.12840566 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 171.5 secs total energy = -680.12840563 Ry Harris-Foulkes estimate = -680.12840567 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 182.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7287 PWs) bands (ev): -23.3209 -23.3209 -23.3168 -23.3168 -18.0722 -18.0722 -17.9471 -17.9471 -17.7306 -17.7306 -17.6254 -17.6254 -14.9498 -14.9498 -14.9009 -14.9009 -14.7304 -14.7304 -14.6930 -14.6930 -7.0411 -7.0411 -7.0364 -7.0364 -6.8153 -6.8153 -6.8063 -6.8063 -6.7234 -6.7234 -6.7099 -6.7099 -4.5274 -4.5274 -3.6691 -3.6691 -2.8352 -2.8352 -2.4364 -2.4364 -2.1981 -2.1981 -1.7889 -1.7889 -1.5671 -1.5671 -1.5166 -1.5166 -0.2787 -0.2787 0.0641 0.0641 0.4270 0.4270 0.8477 0.8477 0.9500 0.9500 1.0495 1.0495 1.1654 1.1654 1.3887 1.3887 1.5338 1.5338 1.9223 1.9223 2.0748 2.0748 2.1735 2.1735 2.4409 2.4409 2.6184 2.6184 2.7116 2.7116 3.0076 3.0076 3.1094 3.1094 3.2162 3.2162 3.4165 3.4165 3.4787 3.4787 3.4940 3.4940 3.6050 3.6050 3.6904 3.6904 3.8045 3.8045 4.0769 4.0769 4.3746 4.3746 8.7141 8.7141 9.9799 9.9799 10.0934 10.0934 10.5738 10.5738 11.1137 11.1137 11.7015 11.7015 12.5606 12.5606 13.0539 13.0539 13.7533 13.7536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1470 ( 7274 PWs) bands (ev): -23.3199 -23.3199 -23.3178 -23.3178 -18.0479 -18.0479 -17.9882 -17.9882 -17.6945 -17.6945 -17.6447 -17.6447 -14.9354 -14.9354 -14.9109 -14.9109 -14.7236 -14.7236 -14.7050 -14.7050 -7.0406 -7.0406 -7.0382 -7.0382 -6.8133 -6.8133 -6.8086 -6.8086 -6.7198 -6.7198 -6.7131 -6.7131 -4.3551 -4.3551 -3.9436 -3.9436 -2.7255 -2.7255 -2.5345 -2.5345 -2.0590 -2.0590 -1.8644 -1.8644 -1.5565 -1.5565 -1.5315 -1.5315 -0.1977 -0.1977 -0.0277 -0.0277 0.5860 0.5860 0.7979 0.7979 0.9661 0.9661 1.0173 1.0173 1.2519 1.2519 1.4207 1.4207 1.6473 1.6473 1.8256 1.8256 1.9257 1.9257 1.9628 1.9628 2.6056 2.6056 2.6451 2.6451 2.7928 2.7928 2.9462 2.9462 3.1244 3.1244 3.1843 3.1843 3.4118 3.4118 3.4353 3.4353 3.4940 3.4940 3.5601 3.5601 3.7060 3.7060 3.7343 3.7343 4.2087 4.2087 4.3344 4.3344 9.0605 9.0605 9.8729 9.8729 10.0071 10.0071 10.0638 10.0638 11.6160 11.6160 11.7948 11.7948 12.6210 12.6210 12.8377 12.8377 13.7113 13.7113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577-0.0000 ( 7271 PWs) bands (ev): -23.3193 -23.3193 -23.3160 -23.3160 -18.0590 -18.0590 -17.9435 -17.9432 -17.7371 -17.7371 -17.6336 -17.6336 -14.9555 -14.9555 -14.9090 -14.9090 -14.7440 -14.7440 -14.6913 -14.6910 -7.0709 -7.0389 -7.0341 -7.0050 -6.8554 -6.8104 -6.8049 -6.7687 -6.7188 -6.7180 -6.7142 -6.6991 -4.3989 -4.3976 -3.6697 -3.6659 -2.8562 -2.8546 -2.5008 -2.5005 -2.1515 -2.1512 -1.7338 -1.7332 -1.5691 -1.5689 -1.5235 -1.5229 -0.2875 -0.2875 0.0252 0.0255 0.3878 0.3930 0.8288 0.8360 0.9343 0.9584 1.0524 1.0779 1.1588 1.1719 1.3885 1.3886 1.5502 1.5509 1.8551 1.8767 1.9178 1.9320 2.1691 2.1940 2.4499 2.4505 2.4736 2.4759 2.5745 2.5783 2.8560 2.9494 3.0539 3.1416 3.2286 3.2743 3.3823 3.4232 3.4772 3.5078 3.5288 3.5547 3.6104 3.6429 3.7326 3.7435 3.8273 3.8428 4.0483 4.0738 4.6885 4.6910 9.0536 9.0557 9.9367 9.9380 10.1258 10.1259 10.7229 10.7252 11.1407 11.1410 11.6834 11.6836 12.5455 12.5474 12.8784 12.8835 13.4700 13.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577 0.1470 ( 7283 PWs) bands (ev): -23.3185 -23.3185 -23.3168 -23.3168 -18.0367 -18.0366 -17.9815 -17.9814 -17.7020 -17.7019 -17.6528 -17.6528 -14.9435 -14.9434 -14.9203 -14.9202 -14.7315 -14.7313 -14.7052 -14.7049 -7.0636 -7.0476 -7.0266 -7.0121 -6.8450 -6.8226 -6.7951 -6.7771 -6.7180 -6.7157 -6.7131 -6.7037 -4.2537 -4.2514 -3.9044 -3.9009 -2.7468 -2.7451 -2.5757 -2.5743 -2.0274 -2.0269 -1.8214 -1.8211 -1.5594 -1.5594 -1.5370 -1.5365 -0.2132 -0.2130 -0.0579 -0.0576 0.5300 0.5339 0.7657 0.7692 0.9517 0.9717 1.0165 1.0191 1.2265 1.2359 1.3626 1.3682 1.6636 1.6668 1.8029 1.8033 1.9040 1.9079 1.9439 1.9534 2.5525 2.5565 2.5696 2.5811 2.6025 2.6068 2.7797 2.8228 3.1181 3.1810 3.2298 3.2326 3.4011 3.4278 3.4582 3.4684 3.4830 3.5476 3.5603 3.5913 3.7174 3.7246 3.7344 3.7464 4.3200 4.3286 4.5911 4.5947 9.3619 9.3638 9.9823 9.9833 10.0764 10.0770 10.0971 10.0985 11.5153 11.5162 11.7107 11.7112 12.6335 12.6350 12.8162 12.8167 13.5049 13.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3154-0.0000 ( 7260 PWs) bands (ev): -23.3164 -23.3164 -23.3151 -23.3150 -18.0308 -18.0308 -17.9465 -17.9463 -17.7412 -17.7412 -17.6506 -17.6506 -14.9674 -14.9674 -14.9202 -14.9202 -14.7629 -14.7629 -14.6903 -14.6902 -7.0718 -7.0498 -7.0203 -6.9997 -6.8531 -6.8243 -6.7894 -6.7628 -6.7114 -6.7111 -6.7057 -6.6958 -4.0950 -4.0946 -3.7993 -3.7960 -2.7974 -2.7954 -2.6356 -2.6344 -2.0355 -2.0352 -1.6978 -1.6975 -1.5656 -1.5652 -1.5430 -1.5423 -0.2858 -0.2857 -0.0489 -0.0488 0.3812 0.3839 0.7935 0.7975 0.9714 0.9923 1.0257 1.0419 1.1374 1.1486 1.2278 1.2355 1.5717 1.5723 1.7213 1.7306 1.8650 1.8751 2.1814 2.1973 2.2292 2.2382 2.4695 2.4705 2.5255 2.5269 2.7596 2.8002 3.0391 3.0894 3.2673 3.2957 3.4214 3.4221 3.4646 3.4950 3.5141 3.5364 3.6327 3.6694 3.7068 3.7477 3.7854 3.7907 4.3488 4.3531 5.0387 5.0397 9.8373 9.8396 9.8922 9.8929 10.1558 10.1559 10.7858 10.7864 11.1263 11.1276 11.5094 11.5099 12.3726 12.3749 12.6938 12.6953 13.4397 13.4398 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 0.2182 0.2055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3154 0.1470 ( 7275 PWs) bands (ev): -23.3161 -23.3161 -23.3154 -23.3154 -18.0144 -18.0144 -17.9738 -17.9737 -17.7122 -17.7122 -17.6685 -17.6685 -14.9579 -14.9579 -14.9350 -14.9350 -14.7420 -14.7419 -14.7064 -14.7062 -7.0587 -7.0363 -7.0330 -7.0113 -6.8380 -6.8086 -6.8061 -6.7779 -6.7101 -6.7076 -6.7074 -6.6999 -4.0384 -4.0376 -3.8949 -3.8922 -2.7347 -2.7332 -2.6494 -2.6492 -1.9549 -1.9548 -1.7791 -1.7789 -1.5612 -1.5610 -1.5500 -1.5496 -0.2288 -0.2287 -0.1109 -0.1107 0.4469 0.4490 0.6602 0.6607 0.9774 0.9920 1.0017 1.0046 1.1892 1.1960 1.2189 1.2284 1.6870 1.6889 1.7673 1.7696 1.8445 1.8477 1.9722 1.9795 2.3773 2.3810 2.5065 2.5085 2.5471 2.5472 2.6662 2.6845 3.1606 3.2014 3.2740 3.2810 3.3985 3.4019 3.4427 3.4462 3.4811 3.5146 3.5738 3.5998 3.7079 3.7200 3.7424 3.7426 4.6013 4.6032 4.9184 4.9195 9.9556 9.9562 10.0612 10.0631 10.0873 10.0877 10.5578 10.5591 11.1574 11.1576 11.3784 11.3786 12.4876 12.4887 12.6784 12.6791 13.5333 13.5335 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 0.9995 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 7273 PWs) bands (ev): -23.3169 -23.3169 -23.3132 -23.3131 -18.0567 -18.0567 -17.9423 -17.9421 -17.7145 -17.7142 -17.6273 -17.6272 -14.9510 -14.9510 -14.8967 -14.8967 -14.7330 -14.7329 -14.6900 -14.6900 -7.0574 -7.0535 -7.0478 -7.0361 -6.8194 -6.8138 -6.8060 -6.8038 -6.7858 -6.7694 -6.7504 -6.7411 -4.4704 -4.4697 -3.6581 -3.6536 -2.8573 -2.8570 -2.4477 -2.4476 -2.1938 -2.1918 -1.7913 -1.7913 -1.6361 -1.6350 -1.5999 -1.5978 -0.5387 -0.5372 -0.2601 -0.2591 0.4618 0.4627 0.6693 0.6776 0.9038 0.9060 1.0025 1.0065 1.0691 1.0738 1.3192 1.3443 1.5483 1.5731 1.9682 1.9737 2.0986 2.1055 2.3079 2.3278 2.3751 2.3887 2.6140 2.6206 2.7236 2.7342 2.9984 3.0085 3.1677 3.2050 3.2505 3.3315 3.4069 3.4154 3.4840 3.4879 3.5203 3.5352 3.6294 3.6484 3.7772 3.7947 3.9913 3.9960 4.2688 4.2736 4.6165 4.6208 8.9830 8.9832 9.9066 9.9076 10.0433 10.0442 10.8343 10.8379 11.3468 11.3521 11.8662 11.8667 12.6702 12.6716 13.1210 13.1215 13.8146 13.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1470 ( 7269 PWs) bands (ev): -23.3160 -23.3160 -23.3141 -23.3141 -18.0337 -18.0336 -17.9784 -17.9783 -17.6852 -17.6850 -17.6435 -17.6435 -14.9349 -14.9349 -14.9076 -14.9076 -14.7250 -14.7250 -14.7036 -14.7036 -7.0559 -7.0542 -7.0455 -7.0394 -6.8172 -6.8135 -6.8069 -6.8062 -6.7730 -6.7661 -6.7545 -6.7495 -4.3123 -4.3118 -3.9263 -3.9235 -2.7340 -2.7335 -2.5437 -2.5435 -2.0626 -2.0614 -1.8681 -1.8677 -1.6247 -1.6235 -1.6071 -1.6053 -0.4736 -0.4722 -0.3360 -0.3349 0.5958 0.5968 0.6944 0.6982 0.9141 0.9171 0.9471 0.9511 1.1539 1.1582 1.3295 1.3406 1.5586 1.5698 1.8093 1.8142 2.0780 2.0827 2.1659 2.1685 2.5324 2.5382 2.6037 2.6106 2.8130 2.8239 2.9637 2.9671 3.1682 3.1893 3.2646 3.3075 3.4170 3.4173 3.4424 3.4525 3.4962 3.5277 3.5788 3.5953 3.8099 3.8194 3.8995 3.9041 4.4274 4.4278 4.5734 4.5763 9.3246 9.3249 9.9389 9.9400 10.0064 10.0066 10.1339 10.1341 11.8441 11.8457 11.9792 11.9798 12.7129 12.7144 12.9294 12.9306 13.7519 13.7524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1577-0.0000 ( 7273 PWs) bands (ev): -23.3155 -23.3155 -23.3124 -23.3124 -18.0430 -18.0429 -17.9391 -17.9388 -17.7199 -17.7196 -17.6343 -17.6342 -14.9580 -14.9579 -14.9078 -14.9077 -14.7448 -14.7447 -14.6889 -14.6887 -7.0761 -7.0534 -7.0405 -7.0157 -6.8537 -6.8085 -6.8043 -6.7752 -6.7719 -6.7598 -6.7495 -6.7341 -4.3632 -4.3612 -3.6698 -3.6662 -2.8722 -2.8703 -2.4901 -2.4898 -2.1509 -2.1497 -1.7378 -1.7374 -1.6310 -1.6307 -1.5981 -1.5967 -0.5466 -0.5456 -0.2912 -0.2903 0.4197 0.4282 0.6730 0.6836 0.8667 0.8957 1.0173 1.0420 1.0876 1.0937 1.3053 1.3274 1.5285 1.5534 1.8096 1.8228 2.0957 2.1113 2.3082 2.3264 2.3558 2.3574 2.4908 2.4961 2.5784 2.5832 2.8611 2.9468 3.1410 3.2174 3.2856 3.3302 3.4008 3.4310 3.4843 3.5222 3.5630 3.5728 3.6536 3.6699 3.8930 3.9179 4.0302 4.0520 4.2788 4.2882 4.8095 4.8115 9.3098 9.3115 9.8814 9.8825 10.0589 10.0593 10.9888 10.9927 11.3611 11.3660 11.8591 11.8605 12.5974 12.5993 13.0038 13.0081 13.6140 13.6194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1577 0.1470 ( 7267 PWs) bands (ev): -23.3147 -23.3147 -23.3132 -23.3132 -18.0221 -18.0220 -17.9719 -17.9717 -17.6916 -17.6914 -17.6505 -17.6505 -14.9450 -14.9449 -14.9200 -14.9199 -14.7314 -14.7312 -14.7036 -14.7033 -7.0696 -7.0574 -7.0357 -7.0224 -6.8435 -6.8213 -6.7950 -6.7793 -6.7666 -6.7589 -6.7505 -6.7409 -4.2290 -4.2265 -3.8991 -3.8960 -2.7493 -2.7474 -2.5708 -2.5696 -2.0296 -2.0288 -1.8265 -1.8260 -1.6208 -1.6200 -1.6042 -1.6027 -0.4877 -0.4867 -0.3610 -0.3600 0.5468 0.5538 0.6918 0.6961 0.8724 0.8986 0.9414 0.9489 1.1493 1.1602 1.2687 1.2786 1.5578 1.5745 1.7369 1.7499 2.0920 2.1012 2.1611 2.1661 2.4835 2.4962 2.5437 2.5597 2.6125 2.6247 2.7937 2.8341 3.1844 3.2329 3.2870 3.3211 3.4096 3.4396 3.4690 3.4821 3.5047 3.5505 3.5979 3.6139 3.9056 3.9444 3.9679 4.0075 4.4830 4.4894 4.7231 4.7260 9.6148 9.6164 9.9240 9.9252 10.0125 10.0130 10.3540 10.3558 11.7369 11.7386 11.9080 11.9098 12.6797 12.6822 12.9104 12.9129 13.6522 13.6529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.3154-0.0000 ( 7255 PWs) bands (ev): -23.3128 -23.3128 -23.3116 -23.3116 -18.0139 -18.0138 -17.9422 -17.9420 -17.7233 -17.7233 -17.6489 -17.6489 -14.9735 -14.9734 -14.9225 -14.9224 -14.7614 -14.7613 -14.6884 -14.6883 -7.0761 -7.0567 -7.0286 -7.0108 -6.8523 -6.8244 -6.7897 -6.7662 -6.7551 -6.7482 -6.7401 -6.7290 -4.1003 -4.0975 -3.8189 -3.8164 -2.7972 -2.7950 -2.5980 -2.5963 -2.0353 -2.0343 -1.7200 -1.7194 -1.6079 -1.6067 -1.5987 -1.5985 -0.5415 -0.5412 -0.3529 -0.3522 0.4108 0.4176 0.6535 0.6604 0.9133 0.9390 0.9889 1.0112 1.0830 1.0966 1.1775 1.1848 1.4743 1.4952 1.6314 1.6381 2.0769 2.1003 2.2384 2.2514 2.3339 2.3416 2.3891 2.3990 2.5163 2.5187 2.7635 2.8008 3.1269 3.1749 3.2955 3.3179 3.4329 3.4453 3.4789 3.4970 3.5454 3.5519 3.6674 3.6816 3.9929 4.0248 4.1246 4.1480 4.3974 4.4025 5.0998 5.1009 9.8443 9.8453 10.0412 10.0424 10.1014 10.1030 11.0619 11.0644 11.3395 11.3423 11.7344 11.7358 12.3705 12.3741 12.8113 12.8130 13.6221 13.6235 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 0.0031 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.3154 0.1470 ( 7270 PWs) bands (ev): -23.3125 -23.3125 -23.3119 -23.3119 -17.9994 -17.9993 -17.9645 -17.9643 -17.7003 -17.7002 -17.6641 -17.6640 -14.9635 -14.9634 -14.9389 -14.9388 -14.7397 -14.7395 -14.7040 -14.7039 -7.0650 -7.0503 -7.0345 -7.0207 -6.8377 -6.8104 -6.8061 -6.7807 -6.7524 -6.7486 -6.7379 -6.7326 -4.0483 -4.0448 -3.9117 -3.9084 -2.7243 -2.7228 -2.6217 -2.6215 -1.9550 -1.9546 -1.7876 -1.7870 -1.6135 -1.6127 -1.6047 -1.6041 -0.5017 -0.5013 -0.4071 -0.4064 0.4787 0.4835 0.6443 0.6461 0.8703 0.8799 0.9115 0.9212 1.1245 1.1316 1.1485 1.1579 1.5513 1.5682 1.6381 1.6491 2.0825 2.0917 2.1623 2.1677 2.3876 2.3894 2.4902 2.5023 2.5232 2.5279 2.6711 2.6906 3.2013 3.2341 3.3084 3.3242 3.3997 3.4265 3.4366 3.4570 3.5110 3.5371 3.6028 3.6167 3.9999 4.0228 4.0745 4.0931 4.6617 4.6641 4.9794 4.9806 9.9018 9.9024 10.0138 10.0144 10.2982 10.3011 10.8133 10.8172 11.3709 11.3746 11.5983 11.5990 12.5206 12.5230 12.7675 12.7687 13.7116 13.7130 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 0.9559 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 7263 PWs) bands (ev): -23.3079 -23.3079 -23.3050 -23.3050 -18.0211 -18.0211 -17.9319 -17.9317 -17.6770 -17.6767 -17.6319 -17.6318 -14.9543 -14.9542 -14.8871 -14.8870 -14.7387 -14.7386 -14.6831 -14.6831 -7.1138 -7.1054 -7.0750 -7.0616 -6.8770 -6.8720 -6.8295 -6.8144 -6.8062 -6.8027 -6.7918 -6.7910 -4.3624 -4.3615 -3.6359 -3.6304 -2.9149 -2.9148 -2.4733 -2.4731 -2.1744 -2.1726 -1.8175 -1.8168 -1.7760 -1.7730 -1.7419 -1.7396 -1.0108 -1.0093 -0.8556 -0.8544 0.3909 0.3944 0.5420 0.5460 0.7974 0.7997 0.8431 0.8505 0.9255 0.9277 1.2387 1.2582 1.5518 1.5678 1.9203 1.9230 2.2346 2.2383 2.3875 2.3906 2.5092 2.5121 2.6225 2.6285 2.7447 2.7542 2.9904 2.9992 3.3569 3.3593 3.3908 3.4191 3.4831 3.4864 3.5379 3.5558 3.5890 3.6187 3.6890 3.7083 3.8436 3.8599 3.9965 4.0006 4.9197 4.9203 5.1604 5.1657 9.3999 9.4005 10.0095 10.0102 10.1113 10.1131 11.4028 11.4090 11.9924 12.0030 12.0806 12.0808 12.8803 12.8849 13.1288 13.1293 13.8948 13.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1470 ( 7276 PWs) bands (ev): -23.3072 -23.3072 -23.3057 -23.3057 -18.0014 -18.0014 -17.9574 -17.9573 -17.6628 -17.6625 -17.6408 -17.6407 -14.9342 -14.9341 -14.9004 -14.9004 -14.7282 -14.7281 -14.7005 -14.7005 -7.0996 -7.0968 -7.0773 -7.0692 -6.8658 -6.8657 -6.8371 -6.8265 -6.8029 -6.8012 -6.7939 -6.7938 -4.2346 -4.2341 -3.8991 -3.8959 -2.7497 -2.7490 -2.5580 -2.5576 -2.0639 -2.0626 -1.8778 -1.8777 -1.7686 -1.7662 -1.7581 -1.7562 -0.9770 -0.9756 -0.9005 -0.8993 0.4914 0.4928 0.6098 0.6149 0.7949 0.7996 0.8204 0.8213 0.9693 0.9700 1.2096 1.2189 1.5303 1.5371 1.7737 1.7761 2.3009 2.3033 2.3792 2.3803 2.5009 2.5054 2.5540 2.5598 2.8404 2.8488 2.9728 2.9742 3.3342 3.3404 3.4039 3.4199 3.4620 3.4809 3.5222 3.5232 3.5853 3.6235 3.6511 3.6748 3.8767 3.8841 3.9655 3.9686 5.0122 5.0142 5.1276 5.1318 9.6202 9.6206 9.9164 9.9168 10.2616 10.2631 10.8291 10.8295 12.2340 12.2343 12.3311 12.3343 12.8957 12.9005 13.0892 13.0902 13.6216 13.6278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6619 0.6277 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1577-0.0000 ( 7261 PWs) bands (ev): -23.3068 -23.3068 -23.3044 -23.3044 -18.0064 -18.0063 -17.9292 -17.9289 -17.6801 -17.6798 -17.6364 -17.6364 -14.9638 -14.9637 -14.9055 -14.9054 -14.7465 -14.7463 -14.6834 -14.6832 -7.1029 -7.0948 -7.0772 -7.0479 -6.8697 -6.8566 -6.8343 -6.8244 -6.8043 -6.7967 -6.7901 -6.7736 -4.3019 -4.2999 -3.6744 -3.6716 -2.9154 -2.9132 -2.4646 -2.4631 -2.1443 -2.1426 -1.7744 -1.7722 -1.7460 -1.7456 -1.7377 -1.7365 -1.0046 -1.0038 -0.8702 -0.8691 0.3536 0.3640 0.5431 0.5543 0.7219 0.7563 0.9044 0.9058 0.9566 0.9909 1.2124 1.2298 1.5051 1.5203 1.7642 1.7764 2.2230 2.2250 2.3651 2.3826 2.4538 2.4571 2.5405 2.5454 2.6070 2.6109 2.8570 2.9306 3.3414 3.3571 3.4263 3.4522 3.4922 3.5186 3.5585 3.5854 3.5917 3.6291 3.7026 3.7082 3.9377 3.9723 4.2233 4.2436 4.9184 4.9223 5.2079 5.2121 9.5801 9.5807 9.9968 9.9975 10.2271 10.2295 11.5119 11.5189 11.8219 11.8302 12.2624 12.2675 12.7936 12.7975 13.2387 13.2396 13.6231 13.6269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1577 0.1470 ( 7278 PWs) bands (ev): -23.3062 -23.3062 -23.3050 -23.3050 -17.9893 -17.9892 -17.9512 -17.9510 -17.6666 -17.6664 -17.6453 -17.6451 -14.9488 -14.9488 -14.9198 -14.9197 -14.7311 -14.7308 -14.6996 -14.6994 -7.0950 -7.0911 -7.0724 -7.0564 -6.8613 -6.8515 -6.8317 -6.8228 -6.8164 -6.8045 -6.7857 -6.7776 -4.1907 -4.1887 -3.8984 -3.8966 -2.7535 -2.7516 -2.5522 -2.5517 -2.0320 -2.0314 -1.8411 -1.8401 -1.7572 -1.7553 -1.7366 -1.7347 -0.9792 -0.9783 -0.9121 -0.9111 0.4670 0.4798 0.5988 0.6059 0.7295 0.7510 0.8448 0.8619 0.9742 0.9866 1.1457 1.1534 1.5047 1.5142 1.6966 1.7067 2.2816 2.2838 2.3669 2.3717 2.4653 2.4808 2.5388 2.5530 2.6193 2.6313 2.7970 2.8315 3.3728 3.3842 3.4172 3.4578 3.4686 3.4838 3.5171 3.5380 3.5941 3.6348 3.6612 3.6781 4.0394 4.0720 4.1677 4.1973 5.0118 5.0167 5.1552 5.1597 9.7274 9.7280 9.9265 9.9272 10.4126 10.4145 10.9867 10.9896 12.0981 12.1056 12.3053 12.3097 12.8579 12.8619 13.1115 13.1146 13.5768 13.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6688 0.5843 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 k = 0.2857 0.3154-0.0000 ( 7254 PWs) bands (ev): -23.3046 -23.3046 -23.3037 -23.3037 -17.9753 -17.9752 -17.9322 -17.9320 -17.6825 -17.6824 -17.6457 -17.6457 -14.9874 -14.9872 -14.9278 -14.9277 -14.7581 -14.7579 -14.6840 -14.6839 -7.0923 -7.0824 -7.0593 -7.0424 -6.8545 -6.8372 -6.8259 -6.8160 -6.8053 -6.7949 -6.7878 -6.7698 -4.1208 -4.1176 -3.8642 -3.8629 -2.8070 -2.8049 -2.5186 -2.5167 -2.0347 -2.0335 -1.7978 -1.7964 -1.7055 -1.7039 -1.6784 -1.6778 -0.9796 -0.9793 -0.9012 -0.9002 0.3378 0.3510 0.4960 0.5116 0.7881 0.8180 0.8658 0.8831 1.0384 1.0556 1.1157 1.1258 1.4045 1.4187 1.5212 1.5298 2.1829 2.1885 2.2243 2.2310 2.4202 2.4274 2.5212 2.5320 2.5605 2.5685 2.7621 2.7918 3.3235 3.3423 3.4073 3.4105 3.4953 3.5288 3.5509 3.5709 3.5900 3.6182 3.6986 3.7154 4.2566 4.2720 4.4097 4.4315 4.9183 4.9256 5.3259 5.3277 9.8055 9.8063 9.9654 9.9660 10.6079 10.6134 11.5898 11.5946 11.8144 11.8219 12.2309 12.2315 12.6293 12.6326 13.1258 13.1302 13.6777 13.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.3154 0.1470 ( 7253 PWs) bands (ev): -23.3044 -23.3044 -23.3039 -23.3039 -17.9656 -17.9655 -17.9443 -17.9441 -17.6720 -17.6719 -17.6538 -17.6537 -14.9765 -14.9764 -14.9480 -14.9479 -14.7342 -14.7340 -14.6984 -14.6982 -7.0856 -7.0803 -7.0592 -7.0498 -6.8465 -6.8356 -6.8211 -6.8131 -6.8050 -6.7992 -6.7943 -6.7789 -4.0762 -4.0724 -3.9525 -3.9494 -2.7086 -2.7071 -2.5643 -2.5638 -1.9564 -1.9560 -1.8167 -1.8149 -1.7314 -1.7306 -1.7035 -1.7029 -0.9750 -0.9748 -0.9347 -0.9340 0.4637 0.4819 0.5563 0.5721 0.7241 0.7518 0.7802 0.7961 0.9828 0.9954 1.0143 1.0175 1.4813 1.4934 1.5564 1.5670 2.2511 2.2547 2.2870 2.2940 2.4184 2.4214 2.5046 2.5225 2.5535 2.5589 2.6782 2.6955 3.3612 3.3735 3.4020 3.4128 3.4422 3.4626 3.5096 3.5322 3.6087 3.6343 3.6668 3.6792 4.3375 4.3620 4.4053 4.4318 5.0232 5.0285 5.2317 5.2343 9.8515 9.8521 9.9309 9.9314 10.8322 10.8371 11.3391 11.3457 11.8711 11.8824 12.0609 12.0667 12.7357 12.7383 12.9730 12.9767 13.8512 13.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4657 0.3711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 7239 PWs) bands (ev): -23.3007 -23.3007 -23.2984 -23.2984 -17.9917 -17.9917 -17.9240 -17.9239 -17.6457 -17.6456 -17.6363 -17.6362 -14.9575 -14.9575 -14.8793 -14.8793 -14.7430 -14.7430 -14.6775 -14.6775 -7.1806 -7.1772 -7.1036 -7.0980 -6.9046 -6.9017 -6.8670 -6.8608 -6.8055 -6.8047 -6.7858 -6.7855 -4.2946 -4.2942 -3.6231 -3.6208 -2.9687 -2.9686 -2.4936 -2.4935 -2.1494 -2.1490 -1.9138 -1.9122 -1.8537 -1.8537 -1.7633 -1.7625 -1.3140 -1.3134 -1.2820 -1.2814 0.2230 0.2244 0.6242 0.6353 0.6845 0.7026 0.7247 0.7263 0.8120 0.8184 1.1909 1.1979 1.5487 1.5542 1.9173 1.9178 2.1900 2.1906 2.5175 2.5178 2.5408 2.5421 2.6698 2.6747 2.7585 2.7631 2.9841 2.9875 3.4364 3.4446 3.4689 3.4702 3.5287 3.5315 3.6400 3.6557 3.7336 3.7498 3.7704 3.7805 3.8576 3.8653 3.9662 3.9685 5.3501 5.3506 5.5370 5.5390 9.3701 9.3702 10.0074 10.0076 11.0741 11.0756 11.9916 11.9948 12.0833 12.0898 12.5728 12.5809 12.7291 12.7321 12.9292 12.9294 13.4513 13.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1470 ( 7246 PWs) bands (ev): -23.3001 -23.3001 -23.2990 -23.2990 -17.9754 -17.9754 -17.9416 -17.9416 -17.6431 -17.6429 -17.6384 -17.6383 -14.9339 -14.9339 -14.8947 -14.8947 -14.7306 -14.7306 -14.6980 -14.6980 -7.1543 -7.1531 -7.1161 -7.1126 -6.8970 -6.8962 -6.8773 -6.8734 -6.8003 -6.7997 -6.7903 -6.7902 -4.1906 -4.1904 -3.8906 -3.8893 -2.7576 -2.7573 -2.5596 -2.5594 -2.0535 -2.0531 -1.9010 -1.8996 -1.8864 -1.8859 -1.8430 -1.8416 -1.3058 -1.3053 -1.2900 -1.2895 0.3579 0.3586 0.5931 0.5959 0.7207 0.7228 0.7389 0.7419 0.8400 0.8429 1.1473 1.1507 1.5227 1.5249 1.7679 1.7685 2.2791 2.2795 2.4593 2.4600 2.5604 2.5619 2.6094 2.6123 2.8544 2.8572 2.9705 2.9707 3.4097 3.4110 3.4375 3.4378 3.5509 3.5558 3.6229 3.6251 3.7257 3.7377 3.7664 3.7762 3.8864 3.8906 3.9536 3.9553 5.4227 5.4236 5.5141 5.5158 9.5399 9.5399 9.8587 9.8589 11.2751 11.2762 11.7574 11.7587 12.1749 12.1790 12.5232 12.5259 12.7077 12.7114 12.8046 12.8094 13.4049 13.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1577-0.0000 ( 7238 PWs) bands (ev): -23.2997 -23.2997 -23.2979 -23.2979 -17.9765 -17.9764 -17.9210 -17.9207 -17.6473 -17.6472 -17.6389 -17.6389 -14.9689 -14.9688 -14.9042 -14.9041 -14.7477 -14.7474 -14.6786 -14.6785 -7.1534 -7.1479 -7.1103 -7.0833 -6.8981 -6.8912 -6.8717 -6.8450 -6.8350 -6.7938 -6.7873 -6.7760 -4.2711 -4.2702 -3.6817 -3.6797 -2.9589 -2.9567 -2.4411 -2.4387 -2.1288 -2.1274 -1.9025 -1.8989 -1.8020 -1.8011 -1.7668 -1.7663 -1.2838 -1.2836 -1.2725 -1.2721 0.1940 0.1980 0.5669 0.5923 0.6678 0.6857 0.7597 0.7655 0.8796 0.9203 1.1628 1.1735 1.4915 1.4980 1.7580 1.7713 2.1550 2.1574 2.4575 2.4653 2.5002 2.5027 2.5690 2.5738 2.6686 2.6705 2.8465 2.9134 3.4054 3.4580 3.5073 3.5116 3.5328 3.5956 3.6527 3.6621 3.7312 3.7526 3.7797 3.7922 3.9363 3.9658 4.2589 4.2723 5.3509 5.3531 5.5445 5.5476 9.5030 9.5036 10.0021 10.0023 11.0978 11.1003 11.8697 11.8792 12.2662 12.2664 12.5450 12.5485 12.8367 12.8407 13.1430 13.1497 13.3980 13.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1577 0.1470 ( 7234 PWs) bands (ev): -23.2993 -23.2993 -23.2984 -23.2984 -17.9630 -17.9630 -17.9353 -17.9351 -17.6450 -17.6449 -17.6408 -17.6407 -14.9522 -14.9522 -14.9201 -14.9200 -14.7306 -14.7303 -14.6962 -14.6960 -7.1375 -7.1301 -7.1156 -7.0970 -6.8944 -6.8844 -6.8772 -6.8567 -6.8248 -6.8039 -6.7843 -6.7787 -4.1764 -4.1756 -3.9088 -3.9076 -2.7559 -2.7540 -2.5277 -2.5272 -2.0264 -2.0261 -1.8853 -1.8824 -1.8488 -1.8476 -1.8268 -1.8250 -1.2894 -1.2890 -1.2800 -1.2796 0.3304 0.3397 0.5341 0.5630 0.7094 0.7150 0.7784 0.8041 0.8407 0.8499 1.0883 1.0965 1.4855 1.4900 1.6883 1.6954 2.2348 2.2366 2.4081 2.4089 2.5563 2.5688 2.6103 2.6143 2.6420 2.6459 2.7830 2.8160 3.4061 3.4532 3.4686 3.4851 3.5455 3.5744 3.6178 3.6342 3.7410 3.7592 3.7692 3.7797 4.0601 4.0788 4.2037 4.2182 5.4150 5.4175 5.5122 5.5151 9.6357 9.6361 9.8853 9.8856 11.3031 11.3054 11.7471 11.7526 12.2006 12.2037 12.4830 12.4883 12.8228 12.8307 13.0576 13.0657 13.3619 13.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3154-0.0000 ( 7276 PWs) bands (ev): -23.2981 -23.2981 -23.2973 -23.2973 -17.9450 -17.9448 -17.9225 -17.9221 -17.6492 -17.6492 -17.6439 -17.6439 -14.9990 -14.9989 -14.9323 -14.9323 -14.7553 -14.7552 -14.6802 -14.6801 -7.1145 -7.1107 -7.1003 -7.0781 -6.8783 -6.8707 -6.8622 -6.8437 -6.8332 -6.8110 -6.7888 -6.7744 -4.1458 -4.1444 -3.9021 -3.9004 -2.8316 -2.8297 -2.4591 -2.4572 -2.0342 -2.0334 -1.8801 -1.8784 -1.7684 -1.7676 -1.7301 -1.7293 -1.2697 -1.2693 -1.2234 -1.2229 0.1558 0.1621 0.5086 0.5155 0.7252 0.7401 0.7938 0.8066 0.9464 0.9674 1.1259 1.1361 1.3753 1.3812 1.4719 1.4824 2.0934 2.0951 2.2176 2.2205 2.5010 2.5035 2.5988 2.6021 2.6519 2.6589 2.7395 2.7645 3.3957 3.4134 3.4782 3.5053 3.5168 3.5437 3.6527 3.6623 3.7407 3.7509 3.7874 3.7927 4.2598 4.2687 4.5403 4.5488 5.3568 5.3594 5.5743 5.5764 9.7637 9.7643 9.9440 9.9443 11.0519 11.0564 12.1459 12.1550 12.2934 12.2964 12.6147 12.6212 12.9539 12.9627 13.3395 13.3451 13.4286 13.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3154 0.1470 ( 7252 PWs) bands (ev): -23.2979 -23.2979 -23.2975 -23.2975 -17.9394 -17.9393 -17.9281 -17.9279 -17.6478 -17.6477 -17.6452 -17.6451 -14.9875 -14.9875 -14.9558 -14.9557 -14.7296 -14.7294 -14.6936 -14.6935 -7.1093 -7.1077 -7.0991 -7.0864 -6.8731 -6.8711 -6.8622 -6.8489 -6.8246 -6.8021 -6.8006 -6.7834 -4.1048 -4.1033 -3.9880 -3.9864 -2.7085 -2.7072 -2.5240 -2.5235 -1.9583 -1.9580 -1.8579 -1.8559 -1.8137 -1.8132 -1.7778 -1.7766 -1.2737 -1.2735 -1.2521 -1.2517 0.3211 0.3308 0.5338 0.5434 0.6886 0.7028 0.7434 0.7709 0.8411 0.8579 0.9661 0.9701 1.4522 1.4598 1.5361 1.5432 2.1915 2.1930 2.3330 2.3352 2.3874 2.3883 2.6001 2.6144 2.6419 2.6455 2.6731 2.6840 3.3816 3.3998 3.4291 3.4455 3.5389 3.5598 3.6198 3.6271 3.7496 3.7634 3.7761 3.7824 4.3913 4.3990 4.5142 4.5225 5.4053 5.4077 5.5170 5.5192 9.8128 9.8131 9.9029 9.9032 11.2958 11.3004 11.8669 11.8707 12.2923 12.2997 12.4551 12.4625 12.9895 12.9950 13.1319 13.1339 13.5727 13.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0213 ev ! total energy = -680.12840564 Ry Harris-Foulkes estimate = -680.12840564 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.53282512 Ry hartree contribution = 225.07529577 Ry xc contribution = -185.18374888 Ry ewald contribution = -407.48682358 Ry smearing contrib. (-TS) = -0.00030384 Ry convergence has been achieved in 13 iterations Writing output data file KCuCO3F.save init_run : 10.68s CPU 5.67s WALL ( 1 calls) electrons : 276.26s CPU 173.58s WALL ( 1 calls) Called by init_run: wfcinit : 8.90s CPU 4.60s WALL ( 1 calls) potinit : 0.38s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 227.48s CPU 147.38s WALL ( 13 calls) sum_band : 42.56s CPU 22.84s WALL ( 13 calls) v_of_rho : 0.36s CPU 0.20s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.35s CPU 0.19s WALL ( 14 calls) newd : 5.68s CPU 3.07s WALL ( 14 calls) mix_rho : 0.23s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.41s WALL ( 648 calls) cegterg : 219.64s CPU 143.24s WALL ( 312 calls) Called by sum_band: sum_band:bec : 6.21s CPU 3.16s WALL ( 312 calls) addusdens : 2.70s CPU 1.74s WALL ( 13 calls) Called by *egterg: h_psi : 139.04s CPU 82.41s WALL ( 1496 calls) s_psi : 13.77s CPU 7.94s WALL ( 1496 calls) g_psi : 0.22s CPU 0.16s WALL ( 1160 calls) cdiaghg : 46.02s CPU 37.77s WALL ( 1472 calls) cegterg:over : 8.67s CPU 6.32s WALL ( 1160 calls) cegterg:upda : 8.59s CPU 5.71s WALL ( 1160 calls) cegterg:last : 1.66s CPU 1.62s WALL ( 312 calls) cdiaghg:chol : 2.83s CPU 2.29s WALL ( 1472 calls) cdiaghg:inve : 1.80s CPU 1.60s WALL ( 1472 calls) cdiaghg:para : 3.66s CPU 3.03s WALL ( 2944 calls) Called by h_psi: h_psi:vloc : 107.69s CPU 64.42s WALL ( 1496 calls) h_psi:vnl : 30.82s CPU 17.70s WALL ( 1496 calls) add_vuspsi : 16.59s CPU 9.46s WALL ( 1496 calls) General routines calbec : 20.50s CPU 11.47s WALL ( 1808 calls) fft : 0.80s CPU 0.43s WALL ( 418 calls) ffts : 0.10s CPU 0.05s WALL ( 108 calls) fftw : 124.92s CPU 73.20s WALL ( 469096 calls) interpolate : 0.19s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 51.77s CPU 30.32s WALL ( 469622 calls) PWSCF : 4m53.36s CPU 3m 8.22s WALL This run was terminated on: 2:37:16 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=