Program PWSCF v.5.1.1 starts on 22Jul2015 at 5:21: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 23 6 3649 1595 232 Max 40 24 7 3660 1625 243 Sum 2553 1475 413 234053 103351 15139 bravais-lattice index = 14 lattice parameter (alat) = 9.3636 a.u. unit-cell volume = 2376.4388 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.363592 celldm(2)= 1.126539 celldm(3)= 2.569526 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 1.126539 0.000000 ) a(3) = ( 0.000000 0.000000 2.569526 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.887675 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389177 ) PseudoPot. # 1 for O read from file: /home/autes/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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5632694 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2847629 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2847629 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5632694 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5632694 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2847629 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2847629 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5632694 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1297256), wk = 0.0266667 k( 3) = ( 0.0000000 0.1775349 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1775349 0.1297256), wk = 0.0533333 k( 5) = ( 0.0000000 0.3550699 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3550699 0.1297256), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1297256), wk = 0.0533333 k( 9) = ( 0.2000000 0.1775349 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1775349 0.1297256), wk = 0.1066667 k( 11) = ( 0.2000000 0.3550699 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3550699 0.1297256), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1297256), wk = 0.0533333 k( 15) = ( 0.4000000 0.1775349 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1775349 0.1297256), wk = 0.1066667 k( 17) = ( 0.4000000 0.3550699 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3550699 0.1297256), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 234053 G-vectors FFT dimensions: ( 54, 64, 144) Smooth grid: 103351 G-vectors FFT dimensions: ( 45, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 402, 134) NL pseudopotentials 0.91 Mb ( 201, 296) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3660) G-vector shells 0.01 Mb ( 1789) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.29 Mb ( 402, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99311, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 50.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.9 secs total energy = -475.93153292 Ry Harris-Foulkes estimate = -479.67975571 Ry estimated scf accuracy < 8.59771517 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-03, avg # of iterations = 2.6 total cpu time spent up to now is 33.7 secs total energy = -477.80955062 Ry Harris-Foulkes estimate = -477.85192920 Ry estimated scf accuracy < 0.23888603 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 6.7 total cpu time spent up to now is 66.0 secs total energy = -477.90403004 Ry Harris-Foulkes estimate = -477.93974072 Ry estimated scf accuracy < 0.12957842 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.8 secs total energy = -477.91208200 Ry Harris-Foulkes estimate = -477.91486893 Ry estimated scf accuracy < 0.03133447 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 3.8 total cpu time spent up to now is 97.1 secs total energy = -477.92138884 Ry Harris-Foulkes estimate = -477.93708723 Ry estimated scf accuracy < 0.08835549 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 106.8 secs total energy = -477.89987295 Ry Harris-Foulkes estimate = -477.92279520 Ry estimated scf accuracy < 0.04711422 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 3.2 total cpu time spent up to now is 124.9 secs total energy = -477.91922548 Ry Harris-Foulkes estimate = -477.92162240 Ry estimated scf accuracy < 0.01733224 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.0 secs total energy = -477.91691173 Ry Harris-Foulkes estimate = -477.91946366 Ry estimated scf accuracy < 0.01055746 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 149.2 secs total energy = -477.91752351 Ry Harris-Foulkes estimate = -477.91787831 Ry estimated scf accuracy < 0.00137701 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 4.3 total cpu time spent up to now is 167.7 secs total energy = -477.91792461 Ry Harris-Foulkes estimate = -477.91792215 Ry estimated scf accuracy < 0.00001644 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.6 total cpu time spent up to now is 188.0 secs total energy = -477.91792430 Ry Harris-Foulkes estimate = -477.91793408 Ry estimated scf accuracy < 0.00002989 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.1 total cpu time spent up to now is 200.1 secs total energy = -477.91792679 Ry Harris-Foulkes estimate = -477.91792769 Ry estimated scf accuracy < 0.00000258 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 4.3 total cpu time spent up to now is 223.3 secs total energy = -477.91792969 Ry Harris-Foulkes estimate = -477.91793088 Ry estimated scf accuracy < 0.00000982 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 233.0 secs total energy = -477.91792802 Ry Harris-Foulkes estimate = -477.91792980 Ry estimated scf accuracy < 0.00000587 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 4.0 total cpu time spent up to now is 251.2 secs total energy = -477.91792908 Ry Harris-Foulkes estimate = -477.91792914 Ry estimated scf accuracy < 0.00000027 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 262.2 secs total energy = -477.91792915 Ry Harris-Foulkes estimate = -477.91792911 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.6 total cpu time spent up to now is 280.2 secs total energy = -477.91792901 Ry Harris-Foulkes estimate = -477.91792921 Ry estimated scf accuracy < 0.00000054 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.3 total cpu time spent up to now is 298.1 secs total energy = -477.91792910 Ry Harris-Foulkes estimate = -477.91792910 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 3.2 total cpu time spent up to now is 310.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12947 PWs) bands (ev): -13.6002 -13.6002 -13.1596 -13.1596 -13.0850 -13.0850 -12.1698 -12.1698 -11.9011 -11.9011 -11.8192 -11.8192 -11.8188 -11.8188 -11.7224 -11.7224 -11.6766 -11.6766 -11.3480 -11.3480 -11.3236 -11.3236 -11.2875 -11.2875 -4.7861 -4.7861 -4.7646 -4.7646 -4.4615 -4.4615 -4.3195 -4.3195 -4.2047 -4.2047 -3.2742 -3.2742 -3.2007 -3.2007 -1.9219 -1.9219 0.0866 0.0866 0.1141 0.1141 0.3282 0.3282 0.7480 0.7480 0.8144 0.8144 0.9394 0.9394 1.0643 1.0643 1.0961 1.0961 1.2100 1.2100 1.4298 1.4298 1.7229 1.7229 1.9894 1.9894 2.1525 2.1525 2.3222 2.3222 2.7390 2.7390 2.7739 2.7739 3.0822 3.0822 3.1221 3.1221 3.2029 3.2029 3.2100 3.2100 3.4074 3.4074 3.4238 3.4238 3.4958 3.4958 3.6244 3.6244 3.7345 3.7345 3.7590 3.7590 3.8145 3.8145 3.9107 3.9107 3.9740 3.9740 4.2339 4.2339 4.3229 4.3229 4.3580 4.3580 4.4109 4.4109 4.5665 4.5665 4.7505 4.7505 4.9708 4.9708 7.2711 7.2711 7.3199 7.3199 7.9464 7.9464 8.1481 8.1481 8.6980 8.6980 8.7280 8.7280 9.5369 9.5369 9.6270 9.6270 9.7166 9.7166 10.0440 10.0440 10.5250 10.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1297 ( 12990 PWs) bands (ev): -13.5450 -13.5450 -13.3834 -13.3834 -12.7869 -12.7869 -12.4210 -12.4210 -11.8843 -11.8843 -11.8466 -11.8466 -11.7052 -11.7052 -11.6843 -11.6843 -11.6199 -11.6199 -11.4125 -11.4125 -11.3231 -11.3231 -11.2995 -11.2995 -4.7869 -4.7869 -4.7780 -4.7780 -4.3915 -4.3915 -4.2652 -4.2652 -4.1872 -4.1872 -3.8078 -3.8078 -2.6021 -2.6021 -2.1041 -2.1041 0.0913 0.0913 0.1592 0.1592 0.4125 0.4125 0.6358 0.6358 0.8127 0.8127 0.9669 0.9669 1.0187 1.0187 1.0616 1.0616 1.1527 1.1527 1.4056 1.4056 1.5677 1.5677 1.8035 1.8035 2.3318 2.3318 2.6305 2.6305 2.6393 2.6393 2.8601 2.8601 3.0584 3.0584 3.1652 3.1652 3.2882 3.2882 3.2908 3.2908 3.3059 3.3059 3.5294 3.5294 3.6056 3.6056 3.6895 3.6895 3.7313 3.7313 3.7672 3.7672 3.8540 3.8540 3.9364 3.9364 4.0123 4.0123 4.0741 4.0741 4.1534 4.1534 4.3645 4.3645 4.4023 4.4023 4.4504 4.4504 4.7274 4.7274 4.8015 4.8015 7.4167 7.4167 7.5813 7.5813 7.7544 7.7544 8.0869 8.0869 8.5472 8.5472 8.8335 8.8335 9.5249 9.5249 9.5856 9.5856 9.8630 9.8630 10.0191 10.0191 10.5739 10.5740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1775-0.0000 ( 12963 PWs) bands (ev): -13.4917 -13.4917 -13.0642 -13.0642 -12.9847 -12.9847 -12.2231 -12.2231 -12.1019 -12.1019 -12.0011 -12.0011 -11.9356 -11.9356 -11.7636 -11.7636 -11.6062 -11.6062 -11.3303 -11.3303 -11.3051 -11.3051 -11.2376 -11.2376 -4.8357 -4.8357 -4.6357 -4.6357 -4.3953 -4.3953 -4.2223 -4.2223 -3.9363 -3.9363 -3.4198 -3.4198 -3.2586 -3.2586 -2.1022 -2.1022 0.1206 0.1206 0.2403 0.2403 0.2779 0.2779 0.7360 0.7360 0.8730 0.8730 0.9485 0.9485 1.1960 1.1960 1.3720 1.3720 1.4248 1.4248 1.4650 1.4650 1.8478 1.8478 1.9486 1.9486 2.1149 2.1149 2.3406 2.3406 2.6664 2.6664 2.8136 2.8136 2.9750 2.9750 3.0315 3.0315 3.0774 3.0774 3.0949 3.0949 3.1462 3.1462 3.2549 3.2549 3.3924 3.3924 3.5686 3.5686 3.6236 3.6236 3.6695 3.6695 3.8597 3.8597 3.9597 3.9597 3.9791 3.9791 4.1778 4.1778 4.3206 4.3206 4.3486 4.3486 4.4087 4.4087 4.5274 4.5274 4.5484 4.5484 4.9328 4.9328 7.4503 7.4503 7.6043 7.6043 8.0938 8.0938 8.2830 8.2830 8.7194 8.7194 8.9164 8.9164 9.4507 9.4507 9.5561 9.5561 9.8007 9.8007 10.0038 10.0038 10.3311 10.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1775 0.1297 ( 12953 PWs) bands (ev): -13.4377 -13.4377 -13.2798 -13.2798 -12.6977 -12.6977 -12.3441 -12.3441 -12.1913 -12.1913 -12.1043 -12.1043 -11.8120 -11.8120 -11.6731 -11.6731 -11.5746 -11.5746 -11.3770 -11.3770 -11.2986 -11.2986 -11.2548 -11.2548 -4.7958 -4.7958 -4.7000 -4.7000 -4.2652 -4.2652 -4.1391 -4.1391 -4.0003 -4.0003 -3.8947 -3.8947 -2.7326 -2.7326 -2.2710 -2.2710 0.1619 0.1619 0.2543 0.2543 0.3756 0.3756 0.6170 0.6170 0.8456 0.8456 1.0100 1.0100 1.1154 1.1154 1.2838 1.2838 1.4326 1.4326 1.5281 1.5281 1.5406 1.5406 1.7852 1.7852 2.3801 2.3801 2.5695 2.5695 2.6962 2.6962 2.7881 2.7881 2.9452 2.9452 3.0127 3.0127 3.1003 3.1003 3.1394 3.1394 3.2133 3.2133 3.3331 3.3331 3.5169 3.5169 3.6309 3.6309 3.7344 3.7344 3.7497 3.7497 3.8317 3.8317 3.9049 3.9049 3.9382 3.9382 4.0999 4.0999 4.1639 4.1639 4.2360 4.2360 4.3503 4.3503 4.3921 4.3921 4.6805 4.6805 4.8057 4.8057 7.6354 7.6354 7.8025 7.8025 7.9538 7.9538 8.2522 8.2522 8.5991 8.5991 8.8623 8.8623 9.4896 9.4896 9.5491 9.5491 9.9112 9.9112 10.0888 10.0888 10.2428 10.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3551-0.0000 ( 12899 PWs) bands (ev): -13.1824 -13.1824 -12.7959 -12.7959 -12.7273 -12.7273 -12.7010 -12.7010 -12.4088 -12.4088 -12.3093 -12.3093 -11.9236 -11.9236 -11.7183 -11.7183 -11.6188 -11.6188 -11.4448 -11.4448 -11.2361 -11.2361 -11.1917 -11.1917 -4.7675 -4.7675 -4.5803 -4.5803 -4.2693 -4.2693 -3.8194 -3.8194 -3.7975 -3.7975 -3.4619 -3.4619 -3.3064 -3.3064 -2.6117 -2.6117 0.1326 0.1326 0.2211 0.2211 0.4944 0.4944 0.6449 0.6449 1.2259 1.2259 1.3161 1.3161 1.3500 1.3500 1.5874 1.5874 1.7697 1.7697 1.8163 1.8163 1.9021 1.9021 2.0346 2.0346 2.1360 2.1360 2.2265 2.2265 2.3485 2.3485 2.5290 2.5290 2.5607 2.5607 2.7216 2.7216 2.8744 2.8744 2.9164 2.9164 3.1053 3.1053 3.1326 3.1326 3.3050 3.3050 3.4717 3.4717 3.5354 3.5354 3.5853 3.5853 3.5979 3.5979 3.9290 3.9290 3.9566 3.9566 4.0291 4.0291 4.3092 4.3092 4.3628 4.3628 4.3694 4.3694 4.4199 4.4199 4.6383 4.6383 4.8152 4.8152 7.8993 7.8993 8.1017 8.1017 8.3187 8.3187 8.3885 8.3885 8.9188 8.9188 8.9978 8.9978 9.0768 9.0768 9.3883 9.3883 9.9992 9.9992 10.1419 10.1419 10.2450 10.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3551 0.1297 ( 12887 PWs) bands (ev): -13.1322 -13.1322 -12.9864 -12.9864 -12.6824 -12.6824 -12.5595 -12.5595 -12.4501 -12.4501 -12.1348 -12.1348 -12.1123 -12.1123 -11.8675 -11.8675 -11.4616 -11.4616 -11.3432 -11.3432 -11.2961 -11.2961 -11.2318 -11.2318 -4.6797 -4.6797 -4.4624 -4.4624 -4.4534 -4.4534 -4.1379 -4.1379 -3.6306 -3.6306 -3.3990 -3.3990 -3.1061 -3.1061 -2.7461 -2.7461 0.2256 0.2256 0.3377 0.3377 0.4344 0.4344 0.5738 0.5738 1.1256 1.1256 1.3096 1.3096 1.4079 1.4079 1.5219 1.5219 1.5772 1.5772 1.7162 1.7162 1.8806 1.8806 1.9461 1.9461 2.2416 2.2416 2.2936 2.2936 2.4605 2.4605 2.5522 2.5522 2.6552 2.6552 2.7628 2.7628 2.9011 2.9011 2.9755 2.9755 3.0465 3.0465 3.2429 3.2429 3.2994 3.2994 3.5278 3.5278 3.5643 3.5643 3.6401 3.6401 3.7649 3.7649 3.8664 3.8664 3.8877 3.8877 3.9723 3.9723 4.1563 4.1563 4.1775 4.1775 4.4101 4.4101 4.5567 4.5567 4.5706 4.5706 4.7224 4.7224 8.0488 8.0488 8.1914 8.1914 8.3346 8.3346 8.4271 8.4271 8.7226 8.7226 8.8473 8.8473 9.2107 9.2107 9.3345 9.3345 10.0240 10.0240 10.1211 10.1211 10.2580 10.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12939 PWs) bands (ev): -13.5400 -13.5400 -13.1174 -13.1174 -13.0815 -13.0815 -12.3121 -12.3121 -11.8453 -11.8453 -11.8238 -11.8238 -11.8049 -11.8049 -11.7493 -11.7493 -11.6247 -11.6247 -11.3560 -11.3560 -11.3213 -11.3213 -11.2814 -11.2814 -4.9750 -4.9750 -4.9059 -4.9059 -4.6763 -4.6763 -4.3833 -4.3833 -4.0875 -4.0875 -3.2637 -3.2637 -2.9438 -2.9438 -1.9028 -1.9028 -0.0036 -0.0036 0.1773 0.1773 0.2620 0.2620 0.6893 0.6893 0.7113 0.7113 0.8504 0.8504 0.9754 0.9754 1.1001 1.1001 1.2752 1.2752 1.6258 1.6258 1.7386 1.7386 1.8941 1.8941 2.0398 2.0398 2.4276 2.4276 2.4742 2.4742 2.6115 2.6115 3.0264 3.0264 3.1804 3.1804 3.3302 3.3302 3.4376 3.4376 3.4858 3.4858 3.5176 3.5176 3.5388 3.5388 3.6820 3.6820 3.7536 3.7536 3.8724 3.8724 3.8795 3.8795 3.9447 3.9447 3.9858 3.9858 4.2997 4.2997 4.3250 4.3250 4.3459 4.3459 4.4407 4.4407 4.6284 4.6284 4.8284 4.8284 4.8473 4.8473 7.5969 7.5969 7.7142 7.7142 7.9236 7.9236 8.3026 8.3026 8.3580 8.3580 8.9018 8.9018 9.2342 9.2342 9.4197 9.4197 9.7966 9.7966 10.0016 10.0016 10.3561 10.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1297 ( 12939 PWs) bands (ev): -13.4886 -13.4886 -13.3380 -13.3380 -12.7977 -12.7977 -12.4844 -12.4844 -11.8948 -11.8948 -11.8556 -11.8556 -11.6995 -11.6995 -11.6595 -11.6595 -11.6116 -11.6116 -11.4364 -11.4364 -11.3033 -11.3033 -11.2879 -11.2879 -4.9780 -4.9780 -4.9539 -4.9539 -4.5696 -4.5696 -4.4357 -4.4357 -3.9694 -3.9694 -3.6297 -3.6297 -2.5277 -2.5277 -2.0801 -2.0801 -0.0367 -0.0367 0.2213 0.2213 0.3689 0.3689 0.5689 0.5689 0.6805 0.6805 0.7660 0.7660 1.0500 1.0500 1.2333 1.2333 1.3138 1.3138 1.4722 1.4722 1.6183 1.6183 1.7112 1.7112 2.3274 2.3274 2.4422 2.4422 2.5647 2.5647 2.7504 2.7504 3.0363 3.0363 3.1330 3.1330 3.2033 3.2033 3.3091 3.3091 3.5118 3.5118 3.5717 3.5717 3.6376 3.6376 3.6809 3.6809 3.8227 3.8227 3.8567 3.8567 3.8980 3.8980 3.9373 3.9373 4.0136 4.0136 4.2000 4.2000 4.2504 4.2504 4.3927 4.3927 4.4127 4.4127 4.5223 4.5223 4.8440 4.8440 4.8664 4.8664 7.6789 7.6789 7.8162 7.8162 7.9343 7.9343 8.2004 8.2004 8.3954 8.3954 8.7849 8.7849 9.3426 9.3426 9.4086 9.4086 9.6478 9.6478 9.9694 9.9694 10.3924 10.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1775-0.0000 ( 12942 PWs) bands (ev): -13.4337 -13.4337 -13.0193 -13.0193 -12.9908 -12.9908 -12.3219 -12.3219 -12.0668 -12.0668 -11.9728 -11.9728 -11.9335 -11.9335 -11.7767 -11.7767 -11.5902 -11.5902 -11.3350 -11.3350 -11.3149 -11.3149 -11.2390 -11.2390 -4.9578 -4.9578 -4.7630 -4.7630 -4.4844 -4.4844 -4.2525 -4.2525 -4.0634 -4.0634 -3.3441 -3.3441 -3.1508 -3.1508 -2.1337 -2.1337 0.0844 0.0844 0.2007 0.2007 0.3548 0.3548 0.5459 0.5459 0.8662 0.8662 0.9870 0.9870 1.0846 1.0846 1.1602 1.1602 1.4553 1.4553 1.7061 1.7061 1.8732 1.8732 1.9758 1.9758 2.1356 2.1356 2.3886 2.3886 2.5338 2.5338 2.6460 2.6460 2.8926 2.8926 3.0614 3.0614 3.1157 3.1157 3.2145 3.2145 3.3314 3.3314 3.4385 3.4385 3.5145 3.5145 3.5731 3.5731 3.7352 3.7352 3.7609 3.7609 3.8706 3.8706 3.9560 3.9560 4.0030 4.0030 4.2112 4.2112 4.3205 4.3205 4.3839 4.3839 4.4201 4.4201 4.5813 4.5813 4.6423 4.6423 4.8490 4.8490 7.5669 7.5669 7.8778 7.8778 8.0483 8.0483 8.3461 8.3461 8.4578 8.4578 8.9722 8.9722 9.2979 9.2979 9.5139 9.5139 9.8665 9.8665 9.9624 9.9624 10.2423 10.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1775 0.1297 ( 12935 PWs) bands (ev): -13.3835 -13.3835 -13.2368 -13.2368 -12.7140 -12.7140 -12.4271 -12.4271 -12.1367 -12.1367 -12.0829 -12.0829 -11.8013 -11.8013 -11.6793 -11.6793 -11.5891 -11.5891 -11.4176 -11.4176 -11.2796 -11.2796 -11.2466 -11.2466 -4.9327 -4.9327 -4.8467 -4.8467 -4.3554 -4.3554 -4.2413 -4.2413 -4.0286 -4.0286 -3.7355 -3.7355 -2.7172 -2.7172 -2.2975 -2.2975 0.0499 0.0499 0.2673 0.2673 0.3937 0.3937 0.5700 0.5700 0.8104 0.8104 0.8663 0.8663 1.0732 1.0732 1.3175 1.3175 1.4573 1.4573 1.5909 1.5909 1.7024 1.7024 1.8779 1.8779 2.3904 2.3904 2.5081 2.5081 2.5980 2.5980 2.7137 2.7137 2.8927 2.8927 3.0167 3.0167 3.0673 3.0673 3.1290 3.1290 3.3720 3.3720 3.4630 3.4630 3.5244 3.5244 3.6278 3.6278 3.7153 3.7153 3.7651 3.7651 3.9043 3.9043 3.9501 3.9501 4.0191 4.0191 4.1849 4.1849 4.2213 4.2213 4.3582 4.3582 4.3956 4.3956 4.4319 4.4319 4.7645 4.7645 4.8417 4.8417 7.6916 7.6916 7.9065 7.9065 8.0648 8.0648 8.3255 8.3255 8.4913 8.4913 8.7636 8.7636 9.3577 9.3577 9.5047 9.5047 9.8075 9.8075 10.0069 10.0069 10.2643 10.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3551-0.0000 ( 12901 PWs) bands (ev): -13.1322 -13.1322 -12.7580 -12.7580 -12.7452 -12.7452 -12.6939 -12.6939 -12.3283 -12.3283 -12.3050 -12.3050 -11.9906 -11.9906 -11.8032 -11.8032 -11.5569 -11.5569 -11.4141 -11.4141 -11.2712 -11.2712 -11.2141 -11.2141 -4.8008 -4.8008 -4.5747 -4.5747 -4.2505 -4.2505 -4.1323 -4.1323 -3.6678 -3.6678 -3.6144 -3.6144 -3.4079 -3.4079 -2.7257 -2.7257 0.0875 0.0875 0.2515 0.2515 0.5075 0.5075 0.7585 0.7585 1.1166 1.1166 1.1709 1.1709 1.3162 1.3162 1.4133 1.4133 1.6701 1.6701 1.9026 1.9026 2.0310 2.0310 2.0954 2.0954 2.1365 2.1365 2.3433 2.3433 2.4081 2.4081 2.5356 2.5356 2.6711 2.6711 2.8630 2.8630 2.8909 2.8909 3.0382 3.0382 3.1130 3.1130 3.2288 3.2288 3.2996 3.2996 3.5849 3.5849 3.6314 3.6314 3.7192 3.7192 3.7388 3.7388 3.8758 3.8758 3.9101 3.9101 4.0817 4.0817 4.3191 4.3191 4.3436 4.3436 4.4382 4.4382 4.4924 4.4924 4.6138 4.6138 4.7655 4.7655 7.9073 7.9073 8.1463 8.1463 8.2519 8.2519 8.3285 8.3285 8.6258 8.6258 8.7911 8.7911 9.2193 9.2193 9.4005 9.4005 9.8058 9.8058 10.0651 10.0651 10.2429 10.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3551 0.1297 ( 12913 PWs) bands (ev): -13.0874 -13.0874 -12.9565 -12.9565 -12.6530 -12.6530 -12.5482 -12.5482 -12.4518 -12.4518 -12.1885 -12.1885 -12.0770 -12.0770 -11.8514 -11.8514 -11.5021 -11.5021 -11.3497 -11.3497 -11.3149 -11.3149 -11.2321 -11.2321 -4.7442 -4.7442 -4.5729 -4.5729 -4.3760 -4.3760 -4.0960 -4.0960 -3.7969 -3.7969 -3.5549 -3.5549 -3.1845 -3.1845 -2.8557 -2.8557 0.1210 0.1210 0.3321 0.3321 0.4630 0.4630 0.6949 0.6949 1.0472 1.0472 1.1902 1.1902 1.3689 1.3689 1.4754 1.4754 1.6136 1.6136 1.7904 1.7904 1.9539 1.9539 2.0889 2.0889 2.1642 2.1642 2.3109 2.3109 2.5028 2.5028 2.6148 2.6148 2.6543 2.6543 2.8652 2.8652 3.0040 3.0040 3.0573 3.0573 3.1204 3.1204 3.2788 3.2788 3.3945 3.3945 3.5265 3.5265 3.5780 3.5780 3.6824 3.6824 3.7547 3.7547 3.8223 3.8223 3.9620 3.9620 4.0584 4.0584 4.1144 4.1144 4.3127 4.3127 4.4779 4.4779 4.5747 4.5747 4.6263 4.6263 4.7424 4.7424 7.9851 7.9851 8.1558 8.1558 8.2939 8.2939 8.4096 8.4096 8.5818 8.5818 8.7759 8.7759 9.1223 9.1223 9.2855 9.2855 9.8577 9.8577 9.9930 9.9930 10.3054 10.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12908 PWs) bands (ev): -13.3891 -13.3891 -13.2239 -13.2239 -12.8697 -12.8697 -12.5855 -12.5855 -11.8274 -11.8274 -11.8020 -11.8020 -11.7848 -11.7848 -11.7789 -11.7789 -11.5166 -11.5166 -11.4136 -11.4136 -11.2984 -11.2984 -11.2797 -11.2797 -5.1503 -5.1503 -5.0263 -5.0263 -4.9487 -4.9487 -4.7318 -4.7318 -3.7431 -3.7431 -3.4519 -3.4519 -2.3937 -2.3937 -2.0219 -2.0219 -0.0114 -0.0114 0.2217 0.2217 0.3187 0.3187 0.4524 0.4524 0.6810 0.6810 0.7920 0.7920 0.8901 0.8901 0.9877 0.9877 1.1021 1.1021 1.4586 1.4586 1.7099 1.7099 1.8035 1.8035 1.9999 1.9999 2.1121 2.1121 2.7970 2.7970 3.0055 3.0055 3.1711 3.1711 3.2843 3.2843 3.4127 3.4127 3.4426 3.4426 3.5288 3.5288 3.6203 3.6203 3.6804 3.6804 3.7427 3.7427 3.7910 3.7910 3.8391 3.8391 3.8644 3.8644 3.9793 3.9793 4.1586 4.1586 4.3438 4.3438 4.3678 4.3678 4.4441 4.4441 4.4956 4.4956 4.6340 4.6340 4.7063 4.7063 4.8157 4.8157 7.7947 7.7947 8.2007 8.2007 8.3265 8.3265 8.5035 8.5035 8.6828 8.6828 8.8999 8.8999 9.2168 9.2168 9.3970 9.3970 9.6020 9.6020 9.6677 9.6677 10.0257 10.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1297 ( 12942 PWs) bands (ev): -13.3590 -13.3590 -13.2813 -13.2813 -12.7838 -12.7838 -12.6462 -12.6462 -11.8997 -11.8997 -11.8816 -11.8816 -11.6736 -11.6736 -11.6452 -11.6452 -11.5577 -11.5577 -11.4852 -11.4852 -11.2811 -11.2811 -11.2751 -11.2751 -5.1720 -5.1720 -5.1414 -5.1414 -4.7963 -4.7963 -4.7198 -4.7198 -3.6852 -3.6852 -3.5385 -3.5385 -2.3178 -2.3178 -2.1313 -2.1313 -0.0271 -0.0271 0.1662 0.1662 0.3240 0.3240 0.4258 0.4258 0.6924 0.6924 0.7992 0.7992 0.9582 0.9582 1.0257 1.0257 1.3473 1.3473 1.4459 1.4459 1.5955 1.5955 1.7719 1.7719 2.0871 2.0871 2.3106 2.3106 2.5878 2.5878 2.8259 2.8259 2.9433 2.9433 3.1237 3.1237 3.3811 3.3811 3.4877 3.4877 3.5889 3.5889 3.6940 3.6940 3.7079 3.7079 3.7482 3.7482 3.7804 3.7804 3.8340 3.8340 3.9516 3.9516 3.9815 3.9815 4.2581 4.2581 4.3200 4.3200 4.3489 4.3489 4.4035 4.4035 4.5617 4.5617 4.6495 4.6495 4.7907 4.7907 4.8355 4.8355 7.8138 7.8138 8.0407 8.0407 8.4040 8.4040 8.5492 8.5492 8.7207 8.7207 8.8415 8.8415 9.1904 9.1904 9.2764 9.2764 9.5829 9.5829 9.8038 9.8038 9.9341 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1775-0.0000 ( 12956 PWs) bands (ev): -13.2880 -13.2880 -13.1268 -13.1268 -12.7958 -12.7958 -12.5435 -12.5435 -12.0033 -12.0033 -11.9519 -11.9519 -11.9042 -11.9042 -11.8291 -11.8291 -11.5198 -11.5198 -11.4165 -11.4165 -11.2819 -11.2819 -11.2519 -11.2519 -5.0543 -5.0543 -4.8789 -4.8789 -4.7699 -4.7699 -4.5293 -4.5293 -3.8612 -3.8612 -3.5734 -3.5734 -2.7109 -2.7109 -2.3391 -2.3391 0.1423 0.1423 0.2666 0.2666 0.3794 0.3794 0.4830 0.4830 0.7470 0.7470 0.8242 0.8242 0.9004 0.9004 0.9691 0.9691 1.4672 1.4672 1.6550 1.6550 1.8736 1.8736 1.9996 1.9996 2.1775 2.1775 2.3863 2.3863 2.6560 2.6560 2.8617 2.8617 2.9775 2.9775 3.0528 3.0528 3.1753 3.1753 3.3757 3.3757 3.3999 3.3999 3.4993 3.4993 3.5733 3.5733 3.6669 3.6669 3.7846 3.7846 3.8688 3.8688 3.9206 3.9206 3.9318 3.9318 4.1190 4.1190 4.3132 4.3132 4.3331 4.3331 4.4827 4.4827 4.4977 4.4977 4.6165 4.6165 4.6633 4.6633 4.7903 4.7903 7.6550 7.6550 7.9909 7.9909 8.2184 8.2184 8.4382 8.4382 8.7057 8.7057 8.9488 8.9488 9.0333 9.0333 9.2404 9.2404 9.8168 9.8168 10.0879 10.0879 10.2161 10.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1775 0.1297 ( 12931 PWs) bands (ev): -13.2591 -13.2591 -13.1837 -13.1837 -12.7113 -12.7113 -12.5875 -12.5875 -12.0691 -12.0691 -12.0526 -12.0526 -11.7684 -11.7684 -11.7164 -11.7164 -11.5695 -11.5695 -11.4951 -11.4951 -11.2564 -11.2564 -11.2436 -11.2436 -5.0649 -5.0649 -5.0107 -5.0107 -4.5939 -4.5939 -4.5085 -4.5085 -3.8242 -3.8242 -3.6816 -3.6816 -2.6171 -2.6171 -2.4337 -2.4337 0.0711 0.0711 0.2015 0.2015 0.3571 0.3571 0.4636 0.4636 0.7666 0.7666 0.8549 0.8549 1.1166 1.1166 1.1636 1.1636 1.4674 1.4674 1.6446 1.6446 1.7456 1.7456 1.9192 1.9192 2.2314 2.2314 2.4518 2.4518 2.6602 2.6602 2.7385 2.7385 2.8916 2.8916 2.9418 2.9418 3.1982 3.1982 3.3435 3.3435 3.4509 3.4509 3.4888 3.4888 3.5393 3.5393 3.6182 3.6182 3.7979 3.7979 3.8236 3.8236 3.9247 3.9247 3.9522 3.9522 4.2504 4.2504 4.3227 4.3227 4.3418 4.3418 4.4229 4.4229 4.5351 4.5351 4.6098 4.6098 4.7633 4.7633 4.8091 4.8091 7.7067 7.7067 7.9081 7.9081 8.2799 8.2799 8.4412 8.4412 8.7302 8.7302 8.8925 8.8925 9.0126 9.0126 9.1266 9.1266 9.8649 9.8649 10.0631 10.0631 10.2233 10.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3551-0.0000 ( 12937 PWs) bands (ev): -13.0070 -13.0070 -12.8651 -12.8651 -12.6597 -12.6597 -12.6408 -12.6408 -12.2687 -12.2687 -12.1535 -12.1535 -12.1423 -12.1423 -11.9622 -11.9622 -11.4622 -11.4622 -11.3594 -11.3594 -11.3463 -11.3463 -11.2726 -11.2726 -4.7718 -4.7718 -4.5314 -4.5314 -4.4808 -4.4808 -4.2782 -4.2782 -3.8886 -3.8886 -3.6953 -3.6953 -3.3791 -3.3791 -3.0417 -3.0417 0.1874 0.1874 0.3696 0.3696 0.4116 0.4116 0.6672 0.6672 1.0254 1.0254 1.1083 1.1083 1.2821 1.2821 1.3794 1.3794 1.7245 1.7245 1.8290 1.8290 1.9884 1.9884 2.0513 2.0513 2.1184 2.1184 2.2781 2.2781 2.5959 2.5959 2.6495 2.6495 2.8191 2.8191 2.9726 2.9726 3.0382 3.0382 3.1447 3.1447 3.2688 3.2688 3.3893 3.3893 3.4983 3.4983 3.5320 3.5320 3.6857 3.6857 3.7742 3.7742 3.8614 3.8614 3.9106 3.9106 4.1125 4.1125 4.2063 4.2063 4.2795 4.2795 4.3638 4.3638 4.5689 4.5689 4.5875 4.5875 4.6197 4.6197 4.7190 4.7190 7.7337 7.7337 7.9282 7.9282 8.2068 8.2068 8.3439 8.3439 8.6112 8.6112 8.6966 8.6966 8.9425 8.9425 9.0390 9.0390 10.0616 10.0616 10.2387 10.2387 10.4185 10.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3551 0.1297 ( 12934 PWs) bands (ev): -12.9877 -12.9877 -12.9265 -12.9265 -12.5913 -12.5913 -12.5472 -12.5472 -12.4199 -12.4199 -12.3095 -12.3095 -11.9810 -11.9810 -11.8756 -11.8756 -11.5201 -11.5201 -11.4454 -11.4454 -11.2834 -11.2834 -11.2522 -11.2522 -4.7832 -4.7832 -4.7001 -4.7001 -4.2840 -4.2840 -4.0882 -4.0882 -4.0138 -4.0138 -3.8307 -3.8307 -3.2612 -3.2612 -3.1076 -3.1076 0.0563 0.0563 0.1606 0.1606 0.6331 0.6331 0.7665 0.7665 1.1187 1.1187 1.2010 1.2010 1.3775 1.3775 1.4229 1.4229 1.6389 1.6389 1.7920 1.7920 1.9103 1.9103 2.0134 2.0134 2.1202 2.1202 2.1768 2.1768 2.6164 2.6164 2.6915 2.6915 2.8244 2.8244 2.9264 2.9264 3.1217 3.1217 3.1824 3.1824 3.2717 3.2717 3.3117 3.3117 3.4172 3.4172 3.4517 3.4517 3.7107 3.7107 3.7833 3.7833 3.8046 3.8046 3.8454 3.8454 4.1349 4.1349 4.1656 4.1656 4.3580 4.3580 4.4580 4.4580 4.5791 4.5791 4.5919 4.5919 4.6761 4.6761 4.7256 4.7256 7.7894 7.7894 7.9137 7.9137 8.2526 8.2526 8.4017 8.4017 8.5526 8.5526 8.6945 8.6945 8.8409 8.8409 8.9617 8.9617 10.0951 10.0951 10.2151 10.2151 10.4819 10.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0583 ev ! total energy = -477.91792910 Ry Harris-Foulkes estimate = -477.91792910 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.01394150 Ry hartree contribution = 172.13202890 Ry xc contribution = -111.54944110 Ry ewald contribution = -322.48657540 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Bi2O3.save init_run : 5.23s CPU 6.23s WALL ( 1 calls) electrons : 297.95s CPU 303.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.71s WALL ( 1 calls) potinit : 0.11s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 266.26s CPU 270.55s WALL ( 19 calls) sum_band : 29.30s CPU 29.63s WALL ( 19 calls) v_of_rho : 0.26s CPU 0.32s WALL ( 20 calls) v_h : 0.02s CPU 0.03s WALL ( 20 calls) v_xc : 0.23s CPU 0.27s WALL ( 20 calls) newd : 1.50s CPU 1.53s WALL ( 20 calls) mix_rho : 0.23s CPU 0.27s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.27s WALL ( 702 calls) cegterg : 262.01s CPU 266.25s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.90s WALL ( 342 calls) addusdens : 0.65s CPU 0.66s WALL ( 19 calls) Called by *egterg: h_psi : 146.77s CPU 148.85s WALL ( 1364 calls) s_psi : 8.88s CPU 8.88s WALL ( 1364 calls) g_psi : 0.20s CPU 0.22s WALL ( 1004 calls) cdiaghg : 77.37s CPU 77.27s WALL ( 1346 calls) cegterg:over : 13.80s CPU 13.58s WALL ( 1004 calls) cegterg:upda : 5.63s CPU 5.87s WALL ( 1004 calls) cegterg:last : 2.69s CPU 2.78s WALL ( 342 calls) Called by h_psi: h_psi:vloc : 128.34s CPU 129.61s WALL ( 1364 calls) h_psi:vnl : 18.33s CPU 19.05s WALL ( 1364 calls) add_vuspsi : 8.32s CPU 8.89s WALL ( 1364 calls) General routines calbec : 13.53s CPU 13.69s WALL ( 1706 calls) fft : 0.70s CPU 0.78s WALL ( 604 calls) ffts : 0.07s CPU 0.07s WALL ( 156 calls) fftw : 150.26s CPU 147.38s WALL ( 593016 calls) interpolate : 0.24s CPU 0.25s WALL ( 156 calls) Parallel routines fft_scatter : 141.34s CPU 110.20s WALL ( 593776 calls) PWSCF : 5m12.16s CPU 5m22.50s WALL This run was terminated on: 5:26:26 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=