Program PWSCF v.5.1.1 starts on 22Jul2015 at 5: 5:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 3651 1606 234 Max 40 24 7 3662 1625 243 Sum 2553 1479 413 234149 103431 15147 bravais-lattice index = 14 lattice parameter (alat) = 9.3645 a.u. unit-cell volume = 2377.7340 (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)= 9.364537 celldm(2)= 1.127111 celldm(3)= 2.568843 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 1.127111 0.000000 ) a(3) = ( 0.000000 0.000000 2.568843 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.887224 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389280 ) 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 ) ( -0.5635556 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2844214 ) 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 ) ( -1.2844214 ) 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 ) ( -0.5635556 ) ( 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 ) ( -0.5635556 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2844214 ) 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 ) ( -1.2844214 ) 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 ) ( -0.5635556 ) ( 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 0.1297601), wk = 0.0266667 k( 3) = ( 0.0000000 0.1774448 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1774448 0.1297601), wk = 0.0533333 k( 5) = ( 0.0000000 0.3548895 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3548895 0.1297601), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1297601), wk = 0.0533333 k( 9) = ( 0.2000000 0.1774448 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1774448 0.1297601), wk = 0.1066667 k( 11) = ( 0.2000000 0.3548895 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3548895 0.1297601), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1297601), wk = 0.0533333 k( 15) = ( 0.4000000 0.1774448 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1774448 0.1297601), wk = 0.1066667 k( 17) = ( 0.4000000 0.3548895 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3548895 0.1297601), 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: 234149 G-vectors FFT dimensions: ( 54, 64, 144) Smooth grid: 103431 G-vectors FFT dimensions: ( 45, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 398, 134) NL pseudopotentials 0.90 Mb ( 199, 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 ( 1850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 398, 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 6.3 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 18.2 secs total energy = -475.93712304 Ry Harris-Foulkes estimate = -479.68122104 Ry estimated scf accuracy < 8.58880465 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-03, avg # of iterations = 2.5 total cpu time spent up to now is 31.6 secs total energy = -477.80118920 Ry Harris-Foulkes estimate = -477.84305699 Ry estimated scf accuracy < 0.23666433 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 6.6 total cpu time spent up to now is 63.4 secs total energy = -477.90031242 Ry Harris-Foulkes estimate = -477.93793949 Ry estimated scf accuracy < 0.13305050 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -477.90932467 Ry Harris-Foulkes estimate = -477.91190023 Ry estimated scf accuracy < 0.03154131 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 3.8 total cpu time spent up to now is 94.8 secs total energy = -477.91817551 Ry Harris-Foulkes estimate = -477.93629595 Ry estimated scf accuracy < 0.09599147 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 104.4 secs total energy = -477.89584045 Ry Harris-Foulkes estimate = -477.91989662 Ry estimated scf accuracy < 0.04876668 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 3.9 total cpu time spent up to now is 123.6 secs total energy = -477.91678464 Ry Harris-Foulkes estimate = -477.91967309 Ry estimated scf accuracy < 0.02014222 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 133.3 secs total energy = -477.91409789 Ry Harris-Foulkes estimate = -477.91706794 Ry estimated scf accuracy < 0.01205946 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 148.7 secs total energy = -477.91508488 Ry Harris-Foulkes estimate = -477.91534308 Ry estimated scf accuracy < 0.00119777 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.4 total cpu time spent up to now is 165.3 secs total energy = -477.91537309 Ry Harris-Foulkes estimate = -477.91537158 Ry estimated scf accuracy < 0.00009225 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-08, avg # of iterations = 2.7 total cpu time spent up to now is 177.2 secs total energy = -477.91534488 Ry Harris-Foulkes estimate = -477.91537978 Ry estimated scf accuracy < 0.00008041 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 3.1 total cpu time spent up to now is 193.2 secs total energy = -477.91536754 Ry Harris-Foulkes estimate = -477.91536958 Ry estimated scf accuracy < 0.00000931 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-09, avg # of iterations = 2.2 total cpu time spent up to now is 204.2 secs total energy = -477.91536699 Ry Harris-Foulkes estimate = -477.91536809 Ry estimated scf accuracy < 0.00000413 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.9 secs total energy = -477.91536789 Ry Harris-Foulkes estimate = -477.91536788 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 239.8 secs total energy = -477.91536774 Ry Harris-Foulkes estimate = -477.91536801 Ry estimated scf accuracy < 0.00000058 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.5 total cpu time spent up to now is 258.3 secs total energy = -477.91536787 Ry Harris-Foulkes estimate = -477.91536791 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-11, avg # of iterations = 3.3 total cpu time spent up to now is 270.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12967 PWs) bands (ev): -13.6133 -13.6133 -13.1723 -13.1723 -13.1004 -13.1004 -12.1893 -12.1893 -11.8984 -11.8984 -11.8287 -11.8287 -11.8285 -11.8285 -11.7220 -11.7220 -11.6959 -11.6959 -11.3745 -11.3745 -11.3424 -11.3424 -11.3118 -11.3118 -4.8221 -4.8221 -4.7764 -4.7764 -4.4680 -4.4680 -4.3285 -4.3285 -4.1848 -4.1848 -3.2820 -3.2820 -3.2084 -3.2084 -1.9250 -1.9250 0.0722 0.0722 0.1060 0.1060 0.3196 0.3196 0.7328 0.7328 0.8186 0.8186 0.9283 0.9283 1.0656 1.0656 1.0852 1.0852 1.2129 1.2129 1.4274 1.4274 1.7175 1.7175 1.9733 1.9733 2.1559 2.1559 2.3075 2.3075 2.7061 2.7061 2.7543 2.7543 3.0820 3.0820 3.1113 3.1113 3.1957 3.1957 3.2010 3.2010 3.4140 3.4140 3.4259 3.4259 3.4814 3.4814 3.6414 3.6414 3.7298 3.7298 3.7413 3.7413 3.8277 3.8277 3.8946 3.8946 3.9585 3.9585 4.2207 4.2207 4.3143 4.3143 4.3495 4.3495 4.3980 4.3980 4.5659 4.5659 4.7349 4.7349 4.9725 4.9725 7.2614 7.2614 7.3085 7.3085 7.9349 7.9349 8.1453 8.1453 8.6860 8.6860 8.7191 8.7191 9.5431 9.5431 9.6344 9.6344 9.6921 9.6921 10.0408 10.0408 10.5300 10.5301 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 0.1298 ( 12994 PWs) bands (ev): -13.5582 -13.5582 -13.3968 -13.3968 -12.8019 -12.8019 -12.4374 -12.4374 -11.8828 -11.8828 -11.8504 -11.8504 -11.7127 -11.7127 -11.7007 -11.7007 -11.6329 -11.6329 -11.4270 -11.4270 -11.3514 -11.3514 -11.3250 -11.3250 -4.8185 -4.8185 -4.7984 -4.7984 -4.3891 -4.3891 -4.2505 -4.2505 -4.1961 -4.1961 -3.8164 -3.8164 -2.6080 -2.6080 -2.1080 -2.1080 0.0799 0.0799 0.1463 0.1463 0.4049 0.4049 0.6307 0.6307 0.8051 0.8051 0.9604 0.9604 1.0140 1.0140 1.0580 1.0580 1.1485 1.1485 1.3945 1.3945 1.5680 1.5680 1.8026 1.8026 2.3238 2.3238 2.6055 2.6055 2.6243 2.6243 2.8418 2.8418 3.0422 3.0422 3.1715 3.1715 3.2799 3.2799 3.2894 3.2894 3.3060 3.3060 3.5173 3.5173 3.6176 3.6176 3.6807 3.6807 3.7316 3.7316 3.7612 3.7612 3.8449 3.8449 3.9286 3.9286 3.9999 3.9999 4.0663 4.0663 4.1421 4.1421 4.3542 4.3542 4.3898 4.3898 4.4418 4.4418 4.7181 4.7181 4.8022 4.8022 7.4076 7.4076 7.5749 7.5749 7.7444 7.7444 8.0850 8.0850 8.5363 8.5363 8.8193 8.8193 9.5224 9.5224 9.5842 9.5842 9.8532 9.8532 10.0117 10.0117 10.5787 10.5788 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 0.1774-0.0000 ( 12975 PWs) bands (ev): -13.5047 -13.5047 -13.0767 -13.0767 -13.0001 -13.0001 -12.2304 -12.2304 -12.1207 -12.1207 -12.0099 -12.0099 -11.9457 -11.9457 -11.7741 -11.7741 -11.6183 -11.6183 -11.3521 -11.3521 -11.3197 -11.3197 -11.2587 -11.2587 -4.8608 -4.8608 -4.6441 -4.6441 -4.4041 -4.4041 -4.2350 -4.2350 -3.9206 -3.9206 -3.4260 -3.4260 -3.2667 -3.2667 -2.1029 -2.1029 0.1065 0.1065 0.2323 0.2323 0.2706 0.2706 0.7248 0.7248 0.8701 0.8701 0.9349 0.9349 1.1916 1.1916 1.3691 1.3691 1.4217 1.4217 1.4607 1.4607 1.8407 1.8407 1.9341 1.9341 2.1137 2.1137 2.3257 2.3257 2.6413 2.6413 2.7936 2.7936 2.9717 2.9717 3.0275 3.0275 3.0662 3.0662 3.0961 3.0961 3.1388 3.1388 3.2489 3.2489 3.3758 3.3758 3.5703 3.5703 3.6263 3.6263 3.6617 3.6617 3.8491 3.8491 3.9513 3.9513 3.9694 3.9694 4.1711 4.1711 4.3091 4.3091 4.3399 4.3399 4.3973 4.3973 4.5203 4.5203 4.5362 4.5362 4.9312 4.9312 7.4446 7.4446 7.5965 7.5965 8.0858 8.0858 8.2860 8.2860 8.7114 8.7114 8.9041 8.9041 9.4393 9.4393 9.5649 9.5649 9.8042 9.8042 9.9890 9.9890 10.3330 10.3330 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 0.1774 0.1298 ( 12951 PWs) bands (ev): -13.4507 -13.4507 -13.2930 -13.2930 -12.7126 -12.7126 -12.3603 -12.3603 -12.1988 -12.1988 -12.1125 -12.1125 -11.8229 -11.8229 -11.6850 -11.6850 -11.5878 -11.5878 -11.3912 -11.3912 -11.3201 -11.3201 -11.2761 -11.2761 -4.8188 -4.8188 -4.7158 -4.7158 -4.2739 -4.2739 -4.1416 -4.1416 -3.9899 -3.9899 -3.9029 -3.9029 -2.7376 -2.7376 -2.2731 -2.2731 0.1495 0.1495 0.2426 0.2426 0.3692 0.3692 0.6104 0.6104 0.8369 0.8369 1.0026 1.0026 1.1086 1.1086 1.2763 1.2763 1.4275 1.4275 1.5248 1.5248 1.5335 1.5335 1.7805 1.7805 2.3698 2.3698 2.5477 2.5477 2.6799 2.6799 2.7789 2.7789 2.9330 2.9330 3.0105 3.0105 3.0926 3.0926 3.1356 3.1356 3.2085 3.2085 3.3249 3.3249 3.5128 3.5128 3.6269 3.6269 3.7328 3.7328 3.7417 3.7417 3.8218 3.8218 3.8960 3.8960 3.9243 3.9243 4.0924 4.0924 4.1574 4.1574 4.2245 4.2245 4.3386 4.3386 4.3798 4.3798 4.6740 4.6740 4.8033 4.8033 7.6302 7.6302 7.7966 7.7966 7.9485 7.9485 8.2540 8.2540 8.5920 8.5920 8.8511 8.8511 9.4794 9.4794 9.5466 9.5466 9.9093 9.9093 10.0765 10.0765 10.2495 10.2496 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 0.3549-0.0000 ( 12907 PWs) bands (ev): -13.1948 -13.1948 -12.8076 -12.8076 -12.7389 -12.7389 -12.7156 -12.7156 -12.4193 -12.4193 -12.3233 -12.3233 -11.9408 -11.9408 -11.7329 -11.7329 -11.6310 -11.6310 -11.4603 -11.4603 -11.2510 -11.2510 -11.2085 -11.2085 -4.7829 -4.7829 -4.5904 -4.5904 -4.2742 -4.2742 -3.8304 -3.8304 -3.8028 -3.8028 -3.4715 -3.4715 -3.2966 -3.2966 -2.6073 -2.6073 0.1222 0.1222 0.2108 0.2108 0.4827 0.4827 0.6312 0.6312 1.2194 1.2194 1.3041 1.3041 1.3412 1.3412 1.5821 1.5821 1.7631 1.7631 1.8052 1.8052 1.8897 1.8897 2.0266 2.0266 2.1283 2.1283 2.2227 2.2227 2.3418 2.3418 2.5216 2.5216 2.5612 2.5612 2.7194 2.7194 2.8490 2.8490 2.9069 2.9069 3.0847 3.0847 3.1293 3.1293 3.2961 3.2961 3.4568 3.4568 3.5255 3.5255 3.5775 3.5775 3.5889 3.5889 3.9146 3.9146 3.9464 3.9464 4.0182 4.0182 4.2997 4.2997 4.3539 4.3539 4.3576 4.3576 4.4133 4.4133 4.6263 4.6263 4.8076 4.8076 7.9015 7.9015 8.1019 8.1019 8.3275 8.3275 8.3888 8.3888 8.9065 8.9065 8.9978 8.9978 9.0708 9.0708 9.3931 9.3931 9.9981 9.9981 10.1501 10.1502 10.2421 10.2422 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 0.3549 0.1298 ( 12904 PWs) bands (ev): -13.1447 -13.1447 -12.9991 -12.9991 -12.6935 -12.6935 -12.5708 -12.5708 -12.4646 -12.4646 -12.1501 -12.1501 -12.1258 -12.1258 -11.8816 -11.8816 -11.4756 -11.4756 -11.3592 -11.3592 -11.3108 -11.3108 -11.2483 -11.2483 -4.6942 -4.6942 -4.4721 -4.4721 -4.4641 -4.4641 -4.1461 -4.1461 -3.6342 -3.6342 -3.3933 -3.3933 -3.1099 -3.1099 -2.7443 -2.7443 0.2148 0.2148 0.3280 0.3280 0.4234 0.4234 0.5631 0.5631 1.1150 1.1150 1.2986 1.2986 1.3963 1.3963 1.5139 1.5139 1.5695 1.5695 1.7061 1.7061 1.8741 1.8741 1.9391 1.9391 2.2361 2.2361 2.2882 2.2882 2.4569 2.4569 2.5496 2.5496 2.6463 2.6463 2.7561 2.7561 2.8921 2.8921 2.9630 2.9630 3.0308 3.0308 3.2267 3.2267 3.2841 3.2841 3.5157 3.5157 3.5561 3.5561 3.6284 3.6284 3.7539 3.7539 3.8485 3.8485 3.8785 3.8785 3.9659 3.9659 4.1476 4.1476 4.1718 4.1718 4.4003 4.4003 4.5458 4.5458 4.5621 4.5621 4.7144 4.7144 8.0500 8.0500 8.1904 8.1904 8.3355 8.3355 8.4348 8.4348 8.7191 8.7191 8.8497 8.8497 9.2005 9.2005 9.3314 9.3314 10.0357 10.0357 10.1195 10.1195 10.2509 10.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 12943 PWs) bands (ev): -13.5533 -13.5533 -13.1326 -13.1326 -13.0943 -13.0943 -12.3273 -12.3273 -11.8493 -11.8493 -11.8313 -11.8313 -11.8137 -11.8137 -11.7502 -11.7502 -11.6430 -11.6430 -11.3744 -11.3744 -11.3481 -11.3481 -11.3064 -11.3064 -5.0058 -5.0058 -4.9148 -4.9148 -4.6861 -4.6861 -4.3678 -4.3678 -4.0956 -4.0956 -3.2706 -3.2706 -2.9521 -2.9521 -1.9028 -1.9028 -0.0097 -0.0097 0.1627 0.1627 0.2528 0.2528 0.6803 0.6803 0.7040 0.7040 0.8429 0.8429 0.9745 0.9745 1.0961 1.0961 1.2689 1.2689 1.6258 1.6258 1.7392 1.7392 1.8927 1.8927 2.0237 2.0237 2.4073 2.4073 2.4587 2.4587 2.5969 2.5969 3.0250 3.0250 3.1712 3.1712 3.3170 3.3170 3.4425 3.4425 3.4690 3.4690 3.5155 3.5155 3.5432 3.5432 3.6667 3.6667 3.7507 3.7507 3.8661 3.8661 3.8784 3.8784 3.9366 3.9366 3.9690 3.9690 4.2851 4.2851 4.3172 4.3172 4.3386 4.3386 4.4293 4.4293 4.6240 4.6240 4.8227 4.8227 4.8349 4.8349 7.5920 7.5920 7.7083 7.7083 7.9144 7.9144 8.2783 8.2783 8.3462 8.3462 8.9081 8.9081 9.2249 9.2249 9.4249 9.4249 9.7981 9.7981 9.9935 9.9935 10.3559 10.3560 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 0.1298 ( 12943 PWs) bands (ev): -13.5020 -13.5020 -13.3517 -13.3517 -12.8123 -12.8123 -12.4998 -12.4998 -11.8954 -11.8954 -11.8581 -11.8581 -11.7087 -11.7087 -11.6744 -11.6744 -11.6244 -11.6244 -11.4519 -11.4519 -11.3309 -11.3309 -11.3141 -11.3141 -5.0052 -5.0052 -4.9721 -4.9721 -4.5684 -4.5684 -4.4240 -4.4240 -3.9790 -3.9790 -3.6393 -3.6393 -2.5324 -2.5324 -2.0816 -2.0816 -0.0463 -0.0463 0.2092 0.2092 0.3621 0.3621 0.5622 0.5622 0.6742 0.6742 0.7586 0.7586 1.0424 1.0424 1.2314 1.2314 1.3068 1.3068 1.4691 1.4691 1.6177 1.6177 1.7059 1.7059 2.3133 2.3133 2.4256 2.4256 2.5543 2.5543 2.7371 2.7371 3.0294 3.0294 3.1259 3.1259 3.1966 3.1966 3.3048 3.3048 3.5092 3.5092 3.5668 3.5668 3.6300 3.6300 3.6726 3.6726 3.8175 3.8175 3.8490 3.8490 3.8923 3.8923 3.9277 3.9277 4.0045 4.0045 4.1903 4.1903 4.2402 4.2402 4.3836 4.3836 4.4004 4.4004 4.5122 4.5122 4.8343 4.8343 4.8628 4.8628 7.6726 7.6726 7.8038 7.8038 7.9316 7.9316 8.1862 8.1862 8.3835 8.3835 8.7793 8.7793 9.3359 9.3359 9.4129 9.4129 9.6480 9.6480 9.9650 9.9650 10.3935 10.3936 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 0.1774-0.0000 ( 12942 PWs) bands (ev): -13.4468 -13.4468 -13.0344 -13.0344 -13.0033 -13.0033 -12.3317 -12.3317 -12.0826 -12.0826 -11.9812 -11.9812 -11.9442 -11.9442 -11.7854 -11.7854 -11.6043 -11.6043 -11.3502 -11.3502 -11.3367 -11.3367 -11.2604 -11.2604 -4.9812 -4.9812 -4.7702 -4.7702 -4.4963 -4.4963 -4.2496 -4.2496 -4.0613 -4.0613 -3.3516 -3.3516 -3.1578 -3.1578 -2.1321 -2.1321 0.0737 0.0737 0.1914 0.1914 0.3460 0.3460 0.5364 0.5364 0.8545 0.8545 0.9826 0.9826 1.0786 1.0786 1.1552 1.1552 1.4538 1.4538 1.7001 1.7001 1.8691 1.8691 1.9738 1.9738 2.1194 2.1194 2.3712 2.3712 2.5180 2.5180 2.6277 2.6277 2.8897 2.8897 3.0523 3.0523 3.1089 3.1089 3.2131 3.2131 3.3253 3.3253 3.4301 3.4301 3.5085 3.5085 3.5619 3.5619 3.7259 3.7259 3.7512 3.7512 3.8594 3.8594 3.9514 3.9514 3.9922 3.9922 4.2045 4.2045 4.3133 4.3133 4.3725 4.3725 4.4085 4.4085 4.5743 4.5743 4.6302 4.6302 4.8429 4.8429 7.5610 7.5610 7.8781 7.8781 8.0366 8.0366 8.3331 8.3331 8.4509 8.4509 8.9733 8.9733 9.3033 9.3033 9.5182 9.5182 9.8669 9.8669 9.9522 9.9522 10.2299 10.2305 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 0.1774 0.1298 ( 12936 PWs) bands (ev): -13.3967 -13.3967 -13.2503 -13.2503 -12.7281 -12.7281 -12.4408 -12.4408 -12.1458 -12.1458 -12.0909 -12.0909 -11.8125 -11.8125 -11.6921 -11.6921 -11.6021 -11.6021 -11.4327 -11.4327 -11.3008 -11.3008 -11.2681 -11.2681 -4.9537 -4.9537 -4.8618 -4.8618 -4.3560 -4.3560 -4.2337 -4.2337 -4.0364 -4.0364 -3.7453 -3.7453 -2.7210 -2.7210 -2.2976 -2.2976 0.0390 0.0390 0.2566 0.2566 0.3864 0.3864 0.5616 0.5616 0.8044 0.8044 0.8601 0.8601 1.0659 1.0659 1.3091 1.3091 1.4509 1.4509 1.5878 1.5878 1.6944 1.6944 1.8740 1.8740 2.3763 2.3763 2.4931 2.4931 2.5820 2.5820 2.6996 2.6996 2.8897 2.8897 3.0067 3.0067 3.0606 3.0606 3.1252 3.1252 3.3710 3.3710 3.4544 3.4544 3.5153 3.5153 3.6207 3.6207 3.7067 3.7067 3.7566 3.7566 3.8933 3.8933 3.9366 3.9366 4.0119 4.0119 4.1767 4.1767 4.2132 4.2132 4.3498 4.3498 4.3831 4.3831 4.4202 4.4202 4.7563 4.7563 4.8364 4.8364 7.6850 7.6850 7.8989 7.8989 8.0600 8.0600 8.3152 8.3152 8.4892 8.4892 8.7645 8.7645 9.3576 9.3576 9.5047 9.5047 9.8015 9.8015 10.0033 10.0033 10.2651 10.2652 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 0.3549-0.0000 ( 12909 PWs) bands (ev): -13.1447 -13.1447 -12.7713 -12.7713 -12.7569 -12.7569 -12.7044 -12.7044 -12.3399 -12.3399 -12.3198 -12.3198 -12.0079 -12.0079 -11.8163 -11.8163 -11.5709 -11.5709 -11.4302 -11.4302 -11.2864 -11.2864 -11.2310 -11.2310 -4.8151 -4.8151 -4.5827 -4.5827 -4.2528 -4.2528 -4.1395 -4.1395 -3.6751 -3.6751 -3.6223 -3.6223 -3.4047 -3.4047 -2.7215 -2.7215 0.0756 0.0756 0.2420 0.2420 0.4937 0.4937 0.7480 0.7480 1.1094 1.1094 1.1649 1.1649 1.3108 1.3108 1.4034 1.4034 1.6610 1.6610 1.8931 1.8931 2.0216 2.0216 2.0912 2.0912 2.1307 2.1307 2.3356 2.3356 2.3995 2.3995 2.5282 2.5282 2.6641 2.6641 2.8505 2.8505 2.8727 2.8727 3.0223 3.0223 3.0960 3.0960 3.2222 3.2222 3.2934 3.2934 3.5781 3.5781 3.6194 3.6194 3.7062 3.7062 3.7239 3.7239 3.8642 3.8642 3.9020 3.9020 4.0702 4.0702 4.3116 4.3116 4.3351 4.3351 4.4283 4.4283 4.4838 4.4838 4.6024 4.6024 4.7565 4.7565 7.9067 7.9067 8.1427 8.1427 8.2556 8.2556 8.3266 8.3266 8.6267 8.6267 8.7899 8.7899 9.2293 9.2293 9.4048 9.4048 9.7957 9.7957 10.0649 10.0649 10.2435 10.2437 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 0.3549 0.1298 ( 12922 PWs) bands (ev): -13.0999 -13.0999 -12.9690 -12.9690 -12.6637 -12.6637 -12.5591 -12.5591 -12.4658 -12.4658 -12.2032 -12.2032 -12.0916 -12.0916 -11.8672 -11.8672 -11.5151 -11.5151 -11.3646 -11.3646 -11.3314 -11.3314 -11.2491 -11.2491 -4.7566 -4.7566 -4.5823 -4.5823 -4.3842 -4.3842 -4.1025 -4.1025 -3.8018 -3.8018 -3.5517 -3.5517 -3.1883 -3.1883 -2.8540 -2.8540 0.1093 0.1093 0.3200 0.3200 0.4547 0.4547 0.6869 0.6869 1.0399 1.0399 1.1818 1.1818 1.3568 1.3568 1.4653 1.4653 1.6062 1.6062 1.7773 1.7773 1.9465 1.9465 2.0853 2.0853 2.1614 2.1614 2.3072 2.3072 2.4989 2.4989 2.6117 2.6117 2.6391 2.6391 2.8451 2.8451 2.9858 2.9858 3.0429 3.0429 3.1088 3.1088 3.2710 3.2710 3.3808 3.3808 3.5165 3.5165 3.5701 3.5701 3.6713 3.6713 3.7424 3.7424 3.8100 3.8100 3.9509 3.9509 4.0546 4.0546 4.1055 4.1055 4.3023 4.3023 4.4679 4.4679 4.5630 4.5630 4.6177 4.6177 4.7337 4.7337 7.9833 7.9833 8.1507 8.1507 8.2921 8.2921 8.4129 8.4129 8.5871 8.5871 8.7788 8.7788 9.1272 9.1272 9.2851 9.2851 9.8509 9.8509 9.9906 9.9906 10.3036 10.3038 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): -13.4030 -13.4030 -13.2387 -13.2387 -12.8826 -12.8826 -12.5988 -12.5988 -11.8349 -11.8349 -11.8064 -11.8064 -11.7906 -11.7906 -11.7849 -11.7849 -11.5335 -11.5335 -11.4292 -11.4292 -11.3277 -11.3277 -11.3068 -11.3068 -5.1736 -5.1736 -5.0424 -5.0424 -4.9513 -4.9513 -4.7253 -4.7253 -3.7491 -3.7491 -3.4575 -3.4575 -2.3972 -2.3972 -2.0205 -2.0205 -0.0192 -0.0192 0.2044 0.2044 0.3077 0.3077 0.4426 0.4426 0.6704 0.6704 0.7817 0.7817 0.8931 0.8931 0.9832 0.9832 1.1035 1.1035 1.4612 1.4612 1.7141 1.7141 1.8051 1.8051 1.9845 1.9845 2.0973 2.0973 2.7730 2.7730 2.9964 2.9964 3.1575 3.1575 3.2712 3.2712 3.3962 3.3962 3.4296 3.4296 3.5240 3.5240 3.6200 3.6200 3.6761 3.6761 3.7356 3.7356 3.7910 3.7910 3.8297 3.8297 3.8537 3.8537 3.9753 3.9753 4.1478 4.1478 4.3361 4.3361 4.3608 4.3608 4.4393 4.4393 4.4802 4.4802 4.6209 4.6209 4.6934 4.6934 4.8009 4.8009 7.7882 7.7882 8.1842 8.1842 8.3070 8.3070 8.4948 8.4948 8.6759 8.6759 8.8939 8.8939 9.2190 9.2190 9.3879 9.3879 9.6054 9.6054 9.6686 9.6686 10.0392 10.0392 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 0.1298 ( 12956 PWs) bands (ev): -13.3730 -13.3730 -13.2956 -13.2956 -12.7972 -12.7972 -12.6598 -12.6598 -11.9025 -11.9025 -11.8841 -11.8841 -11.6840 -11.6840 -11.6564 -11.6564 -11.5720 -11.5720 -11.4998 -11.4998 -11.3096 -11.3096 -11.3029 -11.3029 -5.1927 -5.1927 -5.1581 -5.1581 -4.7968 -4.7968 -4.7153 -4.7153 -3.6928 -3.6928 -3.5462 -3.5462 -2.3195 -2.3195 -2.1308 -2.1308 -0.0350 -0.0350 0.1574 0.1574 0.3126 0.3126 0.4131 0.4131 0.6848 0.6848 0.7909 0.7909 0.9563 0.9563 1.0230 1.0230 1.3445 1.3445 1.4450 1.4450 1.5923 1.5923 1.7692 1.7692 2.0766 2.0766 2.2980 2.2980 2.5774 2.5774 2.8147 2.8147 2.9309 2.9309 3.1053 3.1053 3.3730 3.3730 3.4817 3.4817 3.5845 3.5845 3.6819 3.6819 3.6993 3.6993 3.7420 3.7420 3.7800 3.7800 3.8240 3.8240 3.9440 3.9440 3.9759 3.9759 4.2448 4.2448 4.3100 4.3100 4.3416 4.3416 4.3953 4.3953 4.5470 4.5470 4.6374 4.6374 4.7792 4.7792 4.8236 4.8236 7.8056 7.8056 8.0234 8.0234 8.3857 8.3857 8.5336 8.5336 8.7266 8.7266 8.8410 8.8410 9.1842 9.1842 9.2670 9.2670 9.5843 9.5843 9.8112 9.8112 9.9376 9.9376 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 0.1774-0.0000 ( 12960 PWs) bands (ev): -13.3017 -13.3017 -13.1412 -13.1412 -12.8078 -12.8078 -12.5548 -12.5548 -12.0168 -12.0168 -11.9637 -11.9637 -11.9118 -11.9118 -11.8365 -11.8365 -11.5359 -11.5359 -11.4323 -11.4323 -11.3043 -11.3043 -11.2738 -11.2738 -5.0734 -5.0734 -4.8936 -4.8936 -4.7715 -4.7715 -4.5229 -4.5229 -3.8685 -3.8685 -3.5799 -3.5799 -2.7136 -2.7136 -2.3373 -2.3373 0.1318 0.1318 0.2524 0.2524 0.3730 0.3730 0.4735 0.4735 0.7396 0.7396 0.8127 0.8127 0.8959 0.8959 0.9616 0.9616 1.4690 1.4690 1.6533 1.6533 1.8731 1.8731 1.9968 1.9968 2.1627 2.1627 2.3753 2.3753 2.6334 2.6334 2.8498 2.8498 2.9617 2.9617 3.0382 3.0382 3.1719 3.1719 3.3674 3.3674 3.3972 3.3972 3.4927 3.4927 3.5668 3.5668 3.6577 3.6577 3.7777 3.7777 3.8540 3.8540 3.9085 3.9085 3.9198 3.9198 4.1128 4.1128 4.3059 4.3059 4.3261 4.3261 4.4742 4.4742 4.4855 4.4855 4.6041 4.6041 4.6504 4.6504 4.7775 4.7775 7.6485 7.6485 7.9784 7.9784 8.2070 8.2070 8.4235 8.4235 8.7136 8.7136 8.9565 8.9565 9.0367 9.0367 9.2404 9.2404 9.8152 9.8152 10.0868 10.0868 10.2156 10.2157 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 0.1774 0.1298 ( 12935 PWs) bands (ev): -13.2728 -13.2728 -13.1977 -13.1977 -12.7239 -12.7239 -12.5998 -12.5998 -12.0780 -12.0780 -12.0607 -12.0607 -11.7805 -11.7805 -11.7296 -11.7296 -11.5833 -11.5833 -11.5100 -11.5100 -11.2786 -11.2786 -11.2658 -11.2658 -5.0819 -5.0819 -5.0249 -5.0249 -4.5941 -4.5941 -4.5040 -4.5040 -3.8328 -3.8328 -3.6900 -3.6900 -2.6182 -2.6182 -2.4328 -2.4328 0.0607 0.0607 0.1906 0.1906 0.3498 0.3498 0.4555 0.4555 0.7580 0.7580 0.8458 0.8458 1.1088 1.1088 1.1582 1.1582 1.4653 1.4653 1.6415 1.6415 1.7398 1.7398 1.9159 1.9159 2.2189 2.2189 2.4367 2.4367 2.6464 2.6464 2.7243 2.7243 2.8818 2.8818 2.9310 2.9310 3.1926 3.1926 3.3402 3.3402 3.4451 3.4451 3.4818 3.4818 3.5275 3.5275 3.6095 3.6095 3.7843 3.7843 3.8155 3.8155 3.9146 3.9146 3.9430 3.9430 4.2388 4.2388 4.3133 4.3133 4.3326 4.3326 4.4142 4.4142 4.5219 4.5219 4.5983 4.5983 4.7525 4.7525 4.7983 4.7983 7.6987 7.6987 7.8946 7.8946 8.2689 8.2689 8.4252 8.4252 8.7436 8.7436 8.8959 8.8959 9.0162 9.0162 9.1288 9.1288 9.8644 9.8644 10.0677 10.0677 10.2161 10.2163 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 0.3549-0.0000 ( 12939 PWs) bands (ev): -13.0195 -13.0195 -12.8781 -12.8781 -12.6689 -12.6689 -12.6499 -12.6499 -12.2860 -12.2860 -12.1659 -12.1659 -12.1600 -12.1600 -11.9747 -11.9747 -11.4774 -11.4774 -11.3750 -11.3750 -11.3632 -11.3632 -11.2897 -11.2897 -4.7834 -4.7834 -4.5402 -4.5402 -4.4838 -4.4838 -4.2752 -4.2752 -3.8987 -3.8987 -3.6987 -3.6987 -3.3828 -3.3828 -3.0403 -3.0403 0.1750 0.1750 0.3612 0.3612 0.3981 0.3981 0.6616 0.6616 1.0145 1.0145 1.1019 1.1019 1.2757 1.2757 1.3705 1.3705 1.7170 1.7170 1.8220 1.8220 1.9802 1.9802 2.0441 2.0441 2.1180 2.1180 2.2692 2.2692 2.5942 2.5942 2.6458 2.6458 2.8006 2.8006 2.9455 2.9455 3.0175 3.0175 3.1254 3.1254 3.2589 3.2589 3.3763 3.3763 3.4885 3.4885 3.5216 3.5216 3.6784 3.6784 3.7636 3.7636 3.8512 3.8512 3.8975 3.8975 4.1052 4.1052 4.1958 4.1958 4.2731 4.2731 4.3531 4.3531 4.5582 4.5582 4.5783 4.5783 4.6093 4.6093 4.7086 4.7086 7.7339 7.7339 7.9260 7.9260 8.2035 8.2035 8.3419 8.3419 8.6120 8.6120 8.7001 8.7001 8.9507 8.9507 9.0426 9.0426 10.0623 10.0623 10.2408 10.2408 10.4159 10.4159 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 0.3549 0.1298 ( 12940 PWs) bands (ev): -13.0000 -13.0000 -12.9387 -12.9387 -12.6011 -12.6011 -12.5570 -12.5570 -12.4339 -12.4339 -12.3236 -12.3236 -11.9977 -11.9977 -11.8934 -11.8934 -11.5326 -11.5326 -11.4591 -11.4591 -11.3012 -11.3012 -11.2701 -11.2701 -4.7919 -4.7919 -4.7070 -4.7070 -4.2898 -4.2898 -4.0933 -4.0933 -4.0182 -4.0182 -3.8327 -3.8327 -3.2642 -3.2642 -3.1077 -3.1077 0.0436 0.0436 0.1481 0.1481 0.6266 0.6266 0.7610 0.7610 1.1089 1.1089 1.1938 1.1938 1.3669 1.3669 1.4159 1.4159 1.6326 1.6326 1.7831 1.7831 1.9019 1.9019 2.0080 2.0080 2.1160 2.1160 2.1717 2.1717 2.6062 2.6062 2.6883 2.6883 2.7993 2.7993 2.9031 2.9031 3.1004 3.1004 3.1722 3.1722 3.2573 3.2573 3.3011 3.3011 3.4100 3.4100 3.4430 3.4430 3.7061 3.7061 3.7715 3.7715 3.7979 3.7979 3.8342 3.8342 4.1237 4.1237 4.1552 4.1552 4.3472 4.3472 4.4481 4.4481 4.5684 4.5684 4.5810 4.5810 4.6663 4.6663 4.7156 4.7156 7.7877 7.7877 7.9094 7.9094 8.2497 8.2497 8.3991 8.3991 8.5550 8.5550 8.6990 8.6990 8.8465 8.8465 8.9691 8.9691 10.0926 10.0926 10.2135 10.2135 10.4835 10.4835 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 6.0598 ev ! total energy = -477.91536789 Ry Harris-Foulkes estimate = -477.91536789 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.40275297 Ry hartree contribution = 172.29383961 Ry xc contribution = -111.55988409 Ry ewald contribution = -322.24657044 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Bi2O3.save init_run : 4.83s CPU 5.38s WALL ( 1 calls) electrons : 260.09s CPU 264.61s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.53s WALL ( 1 calls) potinit : 0.09s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 232.34s CPU 236.29s WALL ( 17 calls) sum_band : 25.82s CPU 26.06s WALL ( 17 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.20s CPU 0.21s WALL ( 18 calls) newd : 1.36s CPU 1.37s WALL ( 18 calls) mix_rho : 0.18s CPU 0.19s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.23s WALL ( 630 calls) cegterg : 228.57s CPU 232.50s WALL ( 306 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.80s WALL ( 306 calls) addusdens : 0.57s CPU 0.58s WALL ( 17 calls) Called by *egterg: h_psi : 128.47s CPU 130.28s WALL ( 1211 calls) s_psi : 7.86s CPU 7.89s WALL ( 1211 calls) g_psi : 0.15s CPU 0.19s WALL ( 887 calls) cdiaghg : 67.24s CPU 67.25s WALL ( 1193 calls) cegterg:over : 12.05s CPU 11.87s WALL ( 887 calls) cegterg:upda : 4.94s CPU 5.11s WALL ( 887 calls) cegterg:last : 2.41s CPU 2.46s WALL ( 306 calls) Called by h_psi: h_psi:vloc : 111.88s CPU 112.99s WALL ( 1211 calls) h_psi:vnl : 16.50s CPU 17.13s WALL ( 1211 calls) add_vuspsi : 7.59s CPU 8.07s WALL ( 1211 calls) General routines calbec : 12.14s CPU 12.24s WALL ( 1517 calls) fft : 0.56s CPU 0.63s WALL ( 542 calls) ffts : 0.06s CPU 0.06s WALL ( 140 calls) fftw : 130.94s CPU 128.41s WALL ( 527700 calls) interpolate : 0.20s CPU 0.21s WALL ( 140 calls) Parallel routines fft_scatter : 121.16s CPU 95.35s WALL ( 528382 calls) PWSCF : 4m33.40s CPU 4m41.37s WALL This run was terminated on: 5:10:39 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=