Program PWSCF v.5.4.0 starts on 20Mar2017 at 21: 2:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 44 12 5218 1370 200 Max 109 45 13 5221 1387 205 Sum 7793 3197 885 375833 99203 14501 bravais-lattice index = 14 lattice parameter (alat) = 14.6318 a.u. unit-cell volume = 2277.7347 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.631807 celldm(2)= 1.000000 celldm(3)= 0.727125 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.727125 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.375279 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3438197), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6876394), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3438197), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6876394), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3438197), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6876394), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 375833 G-vectors FFT dimensions: ( 100, 100, 75) Smooth grid: 99203 G-vectors FFT dimensions: ( 64, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 360, 230) NL pseudopotentials 1.21 Mb ( 180, 440) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5220) G-vector shells 0.02 Mb ( 2589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 360, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 3.09 Mb ( 440, 2, 230) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 191.99313, renormalised to 192.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -1620.50465750 Ry Harris-Foulkes estimate = -1628.48013125 Ry estimated scf accuracy < 10.08668406 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.8 total cpu time spent up to now is 36.6 secs total energy = -1619.63953479 Ry Harris-Foulkes estimate = -1634.67645727 Ry estimated scf accuracy < 41.91457451 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 3.8 total cpu time spent up to now is 52.6 secs total energy = -1626.42075042 Ry Harris-Foulkes estimate = -1626.51951291 Ry estimated scf accuracy < 0.49676088 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 3.0 total cpu time spent up to now is 64.5 secs total energy = -1626.41869713 Ry Harris-Foulkes estimate = -1626.45442847 Ry estimated scf accuracy < 0.19086616 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-05, avg # of iterations = 2.7 total cpu time spent up to now is 75.1 secs total energy = -1626.39765377 Ry Harris-Foulkes estimate = -1626.42927739 Ry estimated scf accuracy < 0.09109457 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 5.0 total cpu time spent up to now is 90.3 secs total energy = -1626.40522876 Ry Harris-Foulkes estimate = -1626.43053947 Ry estimated scf accuracy < 0.09757561 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 1.9 total cpu time spent up to now is 100.5 secs total energy = -1626.41487235 Ry Harris-Foulkes estimate = -1626.41616588 Ry estimated scf accuracy < 0.00480169 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 6.1 total cpu time spent up to now is 122.1 secs total energy = -1626.41695492 Ry Harris-Foulkes estimate = -1626.41812124 Ry estimated scf accuracy < 0.00523121 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 131.8 secs total energy = -1626.41710475 Ry Harris-Foulkes estimate = -1626.41739878 Ry estimated scf accuracy < 0.00166549 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-07, avg # of iterations = 3.2 total cpu time spent up to now is 143.7 secs total energy = -1626.41724180 Ry Harris-Foulkes estimate = -1626.41728318 Ry estimated scf accuracy < 0.00026998 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 154.1 secs total energy = -1626.41724287 Ry Harris-Foulkes estimate = -1626.41725568 Ry estimated scf accuracy < 0.00008404 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 3.2 total cpu time spent up to now is 166.1 secs total energy = -1626.41724953 Ry Harris-Foulkes estimate = -1626.41725205 Ry estimated scf accuracy < 0.00001741 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-09, avg # of iterations = 2.3 total cpu time spent up to now is 177.1 secs total energy = -1626.41724954 Ry Harris-Foulkes estimate = -1626.41725043 Ry estimated scf accuracy < 0.00000534 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.6 total cpu time spent up to now is 190.7 secs total energy = -1626.41725028 Ry Harris-Foulkes estimate = -1626.41725033 Ry estimated scf accuracy < 0.00000029 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.2 total cpu time spent up to now is 203.0 secs total energy = -1626.41725030 Ry Harris-Foulkes estimate = -1626.41725032 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 218.1 secs total energy = -1626.41725032 Ry Harris-Foulkes estimate = -1626.41725032 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-12, avg # of iterations = 1.7 total cpu time spent up to now is 229.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12439 PWs) bands (ev): -14.2797 -14.2797 -14.2783 -14.2783 -14.2748 -14.2748 -14.2744 -14.2744 -14.2706 -14.2706 -14.2570 -14.2570 -14.2570 -14.2570 -14.2479 -14.2479 -14.1675 -14.1675 -14.1640 -14.1640 -14.1500 -14.1500 -14.1492 -14.1492 -14.1396 -14.1396 -14.1392 -14.1392 -14.1202 -14.1202 -14.1191 -14.1191 -11.4155 -11.4155 -11.4067 -11.4067 -11.3683 -11.3683 -11.3514 -11.3514 -11.3512 -11.3512 -11.3271 -11.3271 -11.3261 -11.3261 -11.3133 -11.3133 -11.2872 -11.2872 -11.2842 -11.2842 -11.2492 -11.2492 -11.2446 -11.2446 -11.2415 -11.2415 -11.2384 -11.2384 -11.2293 -11.2293 -11.2283 -11.2283 -11.2077 -11.2077 -11.2068 -11.2068 -11.1656 -11.1656 -11.1640 -11.1640 -11.1390 -11.1390 -11.1387 -11.1387 -11.1319 -11.1319 -11.0724 -11.0724 -8.7247 -8.7247 -7.9038 -7.9038 -7.9036 -7.9036 -7.7943 -7.7943 -7.7937 -7.7937 -7.4095 -7.4095 -7.3079 -7.3079 -6.8323 -6.8323 -6.8321 -6.8321 -6.7962 -6.7962 -6.4574 -6.4574 -6.3735 -6.3735 -0.6084 -0.6084 -0.5124 -0.5124 -0.5109 -0.5109 -0.1757 -0.1757 -0.1428 -0.1428 0.5417 0.5417 0.5431 0.5431 2.0220 2.0220 4.2617 4.2617 4.5880 4.5880 4.6128 4.6128 5.2071 5.2071 5.2238 5.2238 5.4122 5.4122 5.4139 5.4139 5.5590 5.5590 5.5925 5.5925 5.6690 5.6690 6.0082 6.0082 6.0101 6.0101 6.1245 6.1245 6.1456 6.1456 6.3836 6.3836 6.4022 6.4022 7.2527 7.2527 7.2742 7.2742 7.3604 7.3604 7.6610 7.6610 7.6948 7.6948 7.8599 7.8599 8.0566 8.0566 8.3759 8.3759 8.4177 8.4177 8.5442 8.5442 8.6013 8.6013 8.7276 8.7276 8.7716 8.7716 8.7984 8.7984 8.9460 8.9460 8.9614 8.9614 9.0691 9.0691 9.3910 9.3910 9.4063 9.4063 9.5004 9.5004 9.5295 9.5295 11.0448 11.0448 11.0974 11.0974 11.5512 11.5512 11.5530 11.5530 11.7309 11.7309 12.2807 12.2807 12.3605 12.3605 13.6720 13.6720 13.8354 13.8354 14.0932 14.0932 14.3767 14.3767 15.1210 15.1210 15.1220 15.1220 15.1655 15.1655 15.3733 15.3733 15.4028 15.4028 15.4586 15.4586 15.5556 15.5556 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3438 ( 12367 PWs) bands (ev): -14.2844 -14.2844 -14.2769 -14.2769 -14.2751 -14.2751 -14.2691 -14.2691 -14.2679 -14.2679 -14.2630 -14.2630 -14.2512 -14.2512 -14.2489 -14.2489 -14.1645 -14.1645 -14.1604 -14.1604 -14.1534 -14.1534 -14.1522 -14.1522 -14.1374 -14.1374 -14.1370 -14.1370 -14.1251 -14.1251 -14.1232 -14.1232 -11.3946 -11.3946 -11.3882 -11.3882 -11.3835 -11.3835 -11.3786 -11.3786 -11.3591 -11.3591 -11.3213 -11.3213 -11.3172 -11.3172 -11.2940 -11.2940 -11.2878 -11.2878 -11.2837 -11.2837 -11.2651 -11.2651 -11.2520 -11.2520 -11.2489 -11.2489 -11.2460 -11.2460 -11.2402 -11.2402 -11.2194 -11.2194 -11.2168 -11.2168 -11.1775 -11.1775 -11.1767 -11.1767 -11.1612 -11.1612 -11.1404 -11.1404 -11.1334 -11.1334 -11.1277 -11.1277 -11.0928 -11.0928 -8.6030 -8.6030 -7.9379 -7.9379 -7.7736 -7.7736 -7.7719 -7.7719 -7.6422 -7.6422 -7.4188 -7.4188 -7.2635 -7.2635 -7.0082 -7.0082 -7.0062 -7.0062 -6.7617 -6.7617 -6.6495 -6.6495 -6.4421 -6.4421 -0.7398 -0.7398 -0.4764 -0.4764 -0.4756 -0.4756 -0.2454 -0.2454 0.5041 0.5041 0.6483 0.6483 0.6496 0.6496 1.5540 1.5540 4.2195 4.2195 4.3833 4.3833 4.5531 4.5531 4.9902 4.9902 5.3863 5.3863 5.5302 5.5302 5.6114 5.6114 5.7024 5.7024 5.7814 5.7814 5.9673 5.9673 6.0156 6.0156 6.0831 6.0831 6.1559 6.1559 6.3756 6.3756 6.3913 6.3913 6.7270 6.7270 6.8127 6.8127 6.9214 6.9214 6.9747 6.9747 7.4860 7.4860 7.6810 7.6810 7.8729 7.8729 7.8987 7.8987 7.9249 7.9249 8.0423 8.0423 8.5892 8.5892 8.6822 8.6822 8.7574 8.7574 8.8156 8.8156 8.9565 8.9565 8.9623 8.9623 9.0381 9.0381 9.0638 9.0638 9.2864 9.2864 9.5024 9.5024 9.5132 9.5132 9.9161 9.9161 10.7307 10.7307 10.9804 10.9804 11.3939 11.3939 11.4400 11.4400 11.5719 11.5719 12.3234 12.3234 12.4617 12.4617 13.7752 13.7752 13.7855 13.7855 14.0604 14.0604 14.6751 14.6751 14.8197 14.8197 15.1621 15.1621 15.3570 15.3570 15.4331 15.4331 15.6000 15.6000 15.6556 15.6556 15.6739 15.6739 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6876 ( 12368 PWs) bands (ev): -14.2890 -14.2890 -14.2737 -14.2737 -14.2737 -14.2737 -14.2662 -14.2662 -14.2658 -14.2658 -14.2603 -14.2603 -14.2595 -14.2595 -14.2452 -14.2452 -14.1589 -14.1589 -14.1570 -14.1570 -14.1562 -14.1562 -14.1545 -14.1545 -14.1360 -14.1360 -14.1355 -14.1355 -14.1297 -14.1297 -14.1297 -14.1297 -11.4041 -11.4041 -11.3981 -11.3981 -11.3567 -11.3567 -11.3561 -11.3561 -11.3393 -11.3393 -11.3348 -11.3348 -11.3187 -11.3187 -11.2923 -11.2923 -11.2899 -11.2899 -11.2843 -11.2843 -11.2818 -11.2818 -11.2702 -11.2702 -11.2665 -11.2665 -11.2502 -11.2502 -11.2448 -11.2448 -11.2099 -11.2099 -11.2066 -11.2066 -11.1864 -11.1864 -11.1862 -11.1862 -11.1510 -11.1510 -11.1283 -11.1283 -11.1271 -11.1271 -11.1203 -11.1203 -11.1195 -11.1195 -8.2954 -8.2954 -8.2748 -8.2748 -7.5085 -7.5085 -7.5082 -7.5082 -7.5022 -7.5022 -7.3400 -7.3400 -7.3168 -7.3168 -7.3118 -7.3118 -7.1227 -7.1227 -7.0148 -7.0148 -6.6586 -6.6586 -6.5691 -6.5691 -0.9660 -0.9660 -0.4413 -0.4413 -0.4412 -0.4412 0.6066 0.6066 0.6294 0.6294 0.7566 0.7566 0.7579 0.7579 0.8253 0.8253 3.8006 3.8006 4.4548 4.4548 4.4572 4.4572 5.4716 5.4716 5.6713 5.6713 5.7159 5.7159 5.7201 5.7201 5.8672 5.8672 5.9411 5.9411 6.0433 6.0433 6.1070 6.1070 6.2342 6.2342 6.2480 6.2480 6.3898 6.3898 6.4145 6.4145 6.4871 6.4871 6.5368 6.5368 6.6159 6.6159 6.6956 6.6956 7.3309 7.3309 7.3653 7.3653 7.5133 7.5133 7.5382 7.5382 7.6056 7.6056 8.1691 8.1691 8.2198 8.2198 8.7069 8.7069 8.7497 8.7497 8.9553 8.9553 8.9806 8.9806 9.2091 9.2091 9.2156 9.2156 9.2641 9.2641 9.5888 9.5888 9.6095 9.6095 10.1209 10.1209 10.1619 10.1619 10.1886 10.1886 10.5611 10.5611 10.7423 10.7423 11.3417 11.3417 11.4694 11.4694 12.3761 12.3761 12.5428 12.5428 13.9191 13.9191 13.9321 13.9321 14.1086 14.1086 14.9414 14.9414 15.0522 15.0522 15.0828 15.0828 15.5108 15.5108 15.5504 15.5504 15.6839 15.6839 15.7359 15.7359 15.9335 15.9335 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 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0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12382 PWs) bands (ev): -14.2774 -14.2772 -14.2764 -14.2760 -14.2752 -14.2744 -14.2733 -14.2730 -14.2687 -14.2687 -14.2615 -14.2614 -14.2558 -14.2554 -14.2510 -14.2507 -14.1642 -14.1636 -14.1623 -14.1611 -14.1550 -14.1542 -14.1540 -14.1533 -14.1339 -14.1338 -14.1333 -14.1332 -14.1243 -14.1241 -14.1237 -14.1237 -11.3973 -11.3970 -11.3881 -11.3879 -11.3663 -11.3649 -11.3616 -11.3587 -11.3505 -11.3503 -11.3401 -11.3399 -11.3230 -11.3224 -11.3154 -11.3146 -11.2867 -11.2850 -11.2737 -11.2702 -11.2586 -11.2555 -11.2530 -11.2504 -11.2463 -11.2451 -11.2427 -11.2410 -11.2389 -11.2376 -11.2350 -11.2342 -11.2041 -11.2012 -11.1870 -11.1834 -11.1753 -11.1746 -11.1702 -11.1695 -11.1482 -11.1476 -11.1413 -11.1413 -11.1198 -11.1173 -11.0912 -11.0904 -8.6052 -8.6050 -8.2626 -8.2625 -7.8761 -7.8748 -7.8083 -7.8081 -7.6845 -7.6836 -7.4704 -7.4694 -6.9834 -6.9800 -6.8189 -6.8175 -6.8100 -6.8082 -6.7425 -6.7420 -6.5475 -6.5470 -6.5314 -6.5306 -0.5630 -0.5628 -0.4312 -0.4307 -0.4194 -0.4187 -0.2886 -0.2884 -0.1495 -0.1491 0.2954 0.2957 0.9449 0.9450 1.6421 1.6431 4.3991 4.4015 4.7097 4.7117 4.7628 4.7705 4.8718 4.8772 5.0723 5.0927 5.2819 5.2862 5.4255 5.4291 5.5758 5.5810 5.6211 5.6350 5.6493 5.6796 5.7530 5.8666 5.8969 5.9555 6.2001 6.2123 6.3498 6.3593 6.5489 6.5514 6.9195 6.9319 7.0741 7.0745 7.1652 7.1664 7.3396 7.3414 7.7262 7.7277 7.7409 7.7525 8.0810 8.1056 8.2934 8.2991 8.3880 8.3998 8.4292 8.4567 8.4636 8.4669 8.6030 8.6099 8.6172 8.6196 8.6600 8.6710 8.7574 8.7581 8.8903 8.8909 8.9645 8.9674 9.1311 9.1363 9.2399 9.2617 9.3605 9.3718 9.4108 9.4200 9.5390 9.5424 9.9182 9.9282 11.2722 11.2745 11.5571 11.5894 11.8636 11.9086 12.1552 12.2067 12.2955 12.3363 12.4095 12.4637 13.3920 13.4286 13.6111 13.6329 13.9859 13.9963 14.2449 14.3169 14.7541 14.7946 14.8866 14.9000 14.9914 15.0785 15.1698 15.2328 15.4235 15.4711 15.5779 15.6185 15.8067 15.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3438 ( 12379 PWs) bands (ev): -14.2819 -14.2816 -14.2776 -14.2769 -14.2735 -14.2731 -14.2694 -14.2691 -14.2659 -14.2657 -14.2633 -14.2631 -14.2531 -14.2528 -14.2514 -14.2511 -14.1615 -14.1610 -14.1590 -14.1580 -14.1547 -14.1541 -14.1535 -14.1527 -14.1353 -14.1352 -14.1347 -14.1346 -14.1286 -14.1286 -14.1273 -14.1273 -11.3857 -11.3847 -11.3798 -11.3798 -11.3725 -11.3710 -11.3691 -11.3684 -11.3524 -11.3518 -11.3256 -11.3245 -11.3182 -11.3170 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8.6799 8.6817 8.8020 8.8069 9.0370 9.0461 9.0474 9.0567 9.1440 9.1481 9.2733 9.2765 9.3557 9.3733 9.3918 9.4083 9.4787 9.4805 9.7495 9.7505 9.9776 9.9965 11.3362 11.3660 11.3961 11.4640 11.5612 11.6475 11.8924 12.0036 12.1760 12.2642 12.5182 12.5622 13.4260 13.4602 13.7312 13.7577 14.2385 14.2477 14.6527 14.6556 14.7632 14.7667 14.9080 14.9277 15.0892 15.0947 15.2985 15.3308 15.5358 15.5733 15.6312 15.6377 15.8532 15.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6876 ( 12374 PWs) bands (ev): -14.2851 -14.2848 -14.2779 -14.2773 -14.2709 -14.2707 -14.2674 -14.2673 -14.2646 -14.2646 -14.2621 -14.2618 -14.2560 -14.2554 -14.2487 -14.2485 -14.1568 -14.1564 -14.1554 -14.1551 -14.1541 -14.1539 -14.1529 -14.1527 -14.1368 -14.1368 -14.1363 -14.1362 -14.1331 -14.1331 -14.1328 -14.1327 -11.3886 -11.3884 -11.3841 -11.3815 -11.3641 -11.3634 -11.3596 -11.3554 -11.3337 -11.3336 -11.3209 -11.3198 -11.3197 -11.3164 -11.2977 -11.2977 -11.2899 -11.2897 -11.2868 -11.2856 -11.2815 -11.2788 -11.2753 -11.2747 -11.2613 -11.2591 -11.2486 -11.2456 -11.2402 -11.2399 -11.2198 -11.2195 -11.2167 -11.2166 -11.2036 -11.2027 -11.1744 -11.1708 -11.1547 -11.1527 -11.1485 -11.1455 -11.1425 -11.1374 -11.1250 -11.1240 -11.1198 -11.1187 -8.1728 -8.1677 -8.1495 -8.1446 -7.8496 -7.8473 -7.8203 -7.8182 -7.4139 -7.4138 -7.2733 -7.2732 -7.2456 -7.2412 -7.1895 -7.1863 -7.0130 -7.0086 -6.9027 -6.8993 -6.7530 -6.7504 -6.6644 -6.6625 -0.7852 -0.7850 -0.5030 -0.5028 -0.1614 -0.1608 0.4270 0.4283 0.5689 0.5705 0.6387 0.6398 0.6898 0.6924 0.6997 0.7024 4.1912 4.1929 4.6887 4.6907 4.7456 4.7475 5.2394 5.2749 5.3441 5.3920 5.5094 5.5808 5.6827 5.7118 5.7179 5.7292 5.8230 5.8957 5.9457 5.9596 5.9859 6.0343 6.0636 6.0755 6.2070 6.2326 6.2395 6.2517 6.3721 6.4237 6.5305 6.5539 6.6495 6.6684 6.7332 6.7349 6.8992 6.9173 7.0946 7.1018 7.3732 7.3782 7.6903 7.6956 7.7600 7.7613 7.8265 7.8601 7.9947 8.0069 8.0167 8.0556 8.5283 8.5292 8.6599 8.6681 9.0103 9.0211 9.1271 9.1361 9.1465 9.1631 9.3716 9.3772 9.4005 9.4090 9.4574 9.4786 9.5813 9.5918 9.9319 9.9325 10.1674 10.1988 10.4470 10.4917 10.5567 10.5768 10.8825 10.9001 11.4104 11.4146 11.5939 11.7210 12.0570 12.2201 12.5202 12.5987 13.6357 13.6411 13.9370 13.9570 14.3655 14.4258 14.7513 14.8629 14.9035 14.9316 15.1721 15.2617 15.3297 15.3308 15.3421 15.5026 15.5398 15.6329 15.6835 15.7229 15.7970 15.9359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 12424 PWs) bands (ev): -14.2763 -14.2754 -14.2752 -14.2731 -14.2730 -14.2727 -14.2725 -14.2717 -14.2675 -14.2670 -14.2612 -14.2607 -14.2591 -14.2586 -14.2544 -14.2540 -14.1612 -14.1611 -14.1603 -14.1594 -14.1555 -14.1545 -14.1541 -14.1537 -14.1329 -14.1327 -14.1324 -14.1323 -14.1272 -14.1272 -14.1266 -14.1266 -11.3781 -11.3774 -11.3732 -11.3722 -11.3575 -11.3552 -11.3550 -11.3520 -11.3520 -11.3493 -11.3381 -11.3377 -11.3316 -11.3296 -11.3195 -11.3190 -11.2884 -11.2854 -11.2769 -11.2752 -11.2664 -11.2663 -11.2629 -11.2605 -11.2471 -11.2469 -11.2450 -11.2440 -11.2433 -11.2409 -11.2408 -11.2384 -11.2021 -11.1995 -11.1902 -11.1895 -11.1853 -11.1786 -11.1761 -11.1743 -11.1380 -11.1365 -11.1351 -11.1350 -11.1198 -11.1181 -11.1034 -11.1028 -8.4973 -8.4973 -8.2019 -8.1961 -8.1860 -8.1801 -8.0010 -8.0006 -7.4510 -7.4508 -7.1713 -7.1649 -7.1387 -7.1324 -6.8032 -6.7992 -6.7553 -6.7528 -6.7346 -6.7323 -6.6684 -6.6676 -6.5408 -6.5403 -0.5507 -0.5506 -0.4864 -0.4862 -0.4626 -0.4624 -0.4033 -0.4031 0.1481 0.1488 0.6627 0.6759 0.6987 0.7110 1.3237 1.3250 4.3988 4.4002 4.5081 4.5262 4.5829 4.6109 4.6122 4.6227 5.2992 5.3431 5.4956 5.5187 5.5788 5.5857 5.6188 5.6455 5.6803 5.7145 5.9455 5.9854 6.0183 6.0478 6.2283 6.2500 6.3493 6.3769 6.4167 6.4322 6.5230 6.5730 6.7176 6.7455 6.7516 6.7665 6.8167 6.8827 6.9061 6.9648 7.5352 7.5505 7.8167 7.8449 7.8811 7.8997 8.1927 8.2227 8.3885 8.4120 8.4680 8.4843 8.5369 8.5458 8.5607 8.5749 8.6239 8.6364 8.7427 8.7534 8.8249 8.8262 9.1150 9.1171 9.1762 9.1922 9.2467 9.2593 9.3248 9.3379 9.3934 9.3979 9.4792 9.4904 9.4965 9.5055 10.2150 10.2853 10.3441 10.4138 11.0833 11.0872 12.0398 12.1009 12.1106 12.2156 12.3774 12.3810 12.3993 12.4508 13.4778 13.5639 13.6876 13.8679 13.9454 13.9636 13.9931 14.0792 14.4800 14.5000 14.8999 14.9786 15.1567 15.2227 15.3606 15.3699 15.5050 15.5644 15.7037 15.7313 15.7806 15.7859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.3333 0.3438 ( 12402 PWs) bands (ev): -14.2794 -14.2787 -14.2756 -14.2750 -14.2737 -14.2730 -14.2698 -14.2696 -14.2641 -14.2635 -14.2627 -14.2624 -14.2556 -14.2549 -14.2542 -14.2537 -14.1585 -14.1582 -14.1571 -14.1564 -14.1539 -14.1533 -14.1528 -14.1520 -14.1355 -14.1354 -14.1351 -14.1347 -14.1314 -14.1312 -14.1306 -14.1303 -11.3722 -11.3714 -11.3662 -11.3656 -11.3640 -11.3611 -11.3570 -11.3559 -11.3479 -11.3459 -11.3281 -11.3278 -11.3209 -11.3200 -11.3123 -11.3100 -11.2907 -11.2879 -11.2825 -11.2809 -11.2794 -11.2736 -11.2661 -11.2645 -11.2554 -11.2498 -11.2460 -11.2430 -11.2394 -11.2381 -11.2345 -11.2301 -11.2153 -11.2124 -11.1993 -11.1946 -11.1777 -11.1751 -11.1646 -11.1632 -11.1522 -11.1497 -11.1481 -11.1452 -11.1225 -11.1212 -11.1140 -11.1133 -8.3691 -8.3688 -8.0790 -8.0729 -8.0600 -8.0539 -7.9100 -7.9097 -7.5134 -7.5129 -7.2741 -7.2719 -7.2122 -7.2101 -6.9398 -6.9386 -6.8160 -6.8124 -6.7781 -6.7749 -6.7359 -6.7338 -6.6104 -6.6094 -0.5695 -0.5693 -0.3970 -0.3963 -0.3522 -0.3516 -0.0568 -0.0563 0.1708 0.1719 0.5957 0.5971 0.7055 0.7064 1.0928 1.0935 4.6315 4.6390 4.7343 4.7488 4.8194 4.8321 4.8860 4.9201 5.1340 5.1615 5.2944 5.3132 5.5048 5.5280 5.6700 5.6865 5.7775 5.7953 5.8393 5.8574 5.9024 5.9648 6.1200 6.1449 6.2558 6.2599 6.2907 6.3037 6.4476 6.4648 6.5361 6.5560 6.7496 6.7549 6.8289 6.8584 7.1836 7.1965 7.3761 7.3828 7.5427 7.5643 7.6729 7.7272 7.7715 7.7847 7.8308 7.8793 8.3871 8.3971 8.4664 8.4709 8.6864 8.7084 8.7550 8.7744 8.8595 8.8667 8.9304 8.9431 9.1756 9.1903 9.2088 9.2170 9.2862 9.2961 9.4058 9.4204 9.5158 9.5301 9.6256 9.6358 9.7019 9.7053 10.2754 10.3067 10.7432 10.7839 11.2784 11.3038 11.6459 11.8099 11.8569 12.0425 12.2673 12.2964 12.4462 12.5204 13.4951 13.5128 13.6248 13.6401 14.1330 14.2044 14.3034 14.3752 14.7353 14.7927 14.9379 14.9905 15.2048 15.2169 15.3521 15.3705 15.5877 15.6427 15.6680 15.7279 15.7692 15.8313 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.9123 0.0747 0.0591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.6876 ( 12402 PWs) bands (ev): -14.2815 -14.2810 -14.2759 -14.2754 -14.2736 -14.2728 -14.2699 -14.2695 -14.2623 -14.2623 -14.2593 -14.2589 -14.2573 -14.2566 -14.2517 -14.2515 -14.1540 -14.1533 -14.1526 -14.1524 -14.1517 -14.1515 -14.1506 -14.1504 -14.1390 -14.1386 -14.1385 -14.1383 -14.1364 -14.1360 -14.1360 -14.1359 -11.3729 -11.3723 -11.3696 -11.3670 -11.3547 -11.3527 -11.3515 -11.3512 -11.3315 -11.3303 -11.3255 -11.3232 -11.3209 -11.3197 -11.3048 -11.3036 -11.2926 -11.2887 -11.2881 -11.2850 -11.2838 -11.2813 -11.2794 -11.2774 -11.2543 -11.2476 -11.2456 -11.2362 -11.2349 -11.2339 -11.2270 -11.2254 -11.2236 -11.2234 -11.2058 -11.2043 -11.1907 -11.1843 -11.1719 -11.1680 -11.1498 -11.1477 -11.1405 -11.1404 -11.1342 -11.1321 -11.1268 -11.1257 -8.0722 -8.0647 -8.0528 -8.0456 -7.8834 -7.8824 -7.8635 -7.8621 -7.4735 -7.4734 -7.3767 -7.3766 -7.3222 -7.3153 -7.3116 -7.3045 -6.8699 -6.8686 -6.7859 -6.7839 -6.7606 -6.7581 -6.6765 -6.6752 -0.5849 -0.5847 -0.2535 -0.2533 -0.2472 -0.2463 0.2502 0.2515 0.5246 0.5343 0.5462 0.5583 0.5877 0.5898 0.6073 0.6083 4.5409 4.5475 4.9634 4.9817 4.9884 5.0011 5.3535 5.4045 5.4420 5.5077 5.5315 5.5903 5.6065 5.6239 5.6849 5.7008 5.8132 5.8388 5.8507 5.9213 5.9441 5.9899 6.0123 6.0323 6.0923 6.1023 6.1048 6.1231 6.2235 6.2238 6.2868 6.3173 6.3284 6.3805 6.4622 6.4718 6.6837 6.7455 6.7478 6.8043 7.5932 7.5991 7.6802 7.6836 7.6884 7.7092 7.7524 7.7728 8.3618 8.3734 8.3897 8.4080 8.7519 8.7563 8.8624 8.8731 8.9316 8.9350 8.9646 8.9751 9.1318 9.1364 9.3099 9.3204 9.3953 9.4059 9.5372 9.5455 9.5466 9.5569 9.8015 9.8019 10.4856 10.5345 10.6539 10.7301 10.9291 10.9532 11.0283 11.0787 11.3417 11.3657 11.4710 11.5968 11.8767 12.0113 12.1774 12.2329 13.7694 13.8098 13.8943 13.9196 14.1583 14.1899 14.5262 14.6020 15.0186 15.0389 15.2002 15.3189 15.3452 15.3927 15.4084 15.4495 15.5260 15.5902 15.6138 15.6512 15.6867 15.7598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.6677 ev ! total energy = -1626.41725031 Ry Harris-Foulkes estimate = -1626.41725032 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -487.23283092 Ry hartree contribution = 371.92450239 Ry xc contribution = -347.20250443 Ry ewald contribution = -1163.90618481 Ry smearing contrib. (-TS) = -0.00023255 Ry convergence has been achieved in 17 iterations Writing output data file Bi2O3.save init_run : 7.65s CPU 4.76s WALL ( 1 calls) electrons : 300.03s CPU 222.86s WALL ( 1 calls) Called by init_run: wfcinit : 5.77s CPU 3.59s WALL ( 1 calls) potinit : 0.33s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 230.24s CPU 185.38s WALL ( 17 calls) sum_band : 58.50s CPU 31.03s WALL ( 17 calls) v_of_rho : 0.79s CPU 0.40s WALL ( 18 calls) v_h : 0.08s CPU 0.04s WALL ( 18 calls) v_xc : 0.71s CPU 0.36s WALL ( 18 calls) newd : 9.77s CPU 5.63s WALL ( 18 calls) mix_rho : 0.83s CPU 0.43s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.25s WALL ( 315 calls) cegterg : 224.04s CPU 182.14s WALL ( 153 calls) Called by sum_band: sum_band:bec : 6.47s CPU 3.25s WALL ( 153 calls) addusdens : 3.53s CPU 2.33s WALL ( 17 calls) Called by *egterg: h_psi : 136.19s CPU 96.56s WALL ( 643 calls) s_psi : 13.05s CPU 11.10s WALL ( 643 calls) g_psi : 0.10s CPU 0.11s WALL ( 481 calls) cdiaghg : 57.05s CPU 57.03s WALL ( 634 calls) cegterg:over : 7.97s CPU 7.87s WALL ( 481 calls) cegterg:upda : 5.05s CPU 4.92s WALL ( 481 calls) cegterg:last : 2.40s CPU 2.37s WALL ( 153 calls) cdiaghg:chol : 2.46s CPU 2.56s WALL ( 634 calls) cdiaghg:inve : 2.12s CPU 2.10s WALL ( 634 calls) cdiaghg:para : 4.35s CPU 4.55s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 109.07s CPU 76.34s WALL ( 643 calls) h_psi:vnl : 26.75s CPU 19.98s WALL ( 643 calls) add_vuspsi : 13.34s CPU 10.11s WALL ( 643 calls) General routines calbec : 22.92s CPU 14.73s WALL ( 796 calls) fft : 2.40s CPU 1.27s WALL ( 542 calls) ffts : 0.28s CPU 0.14s WALL ( 140 calls) fftw : 135.14s CPU 88.75s WALL ( 405776 calls) interpolate : 0.76s CPU 0.40s WALL ( 140 calls) Parallel routines fft_scatter : 110.52s CPU 74.25s WALL ( 406458 calls) PWSCF : 5m16.01s CPU 3m58.00s WALL This run was terminated on: 21: 6:54 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=