Program PWSCF v.5.1.1 starts on 22Jul2015 at 4:50:59 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 91 53 14 3773 1657 241 Max 92 54 16 3778 1678 245 Sum 5877 3397 949 241625 106851 15557 bravais-lattice index = 14 lattice parameter (alat) = 15.0800 a.u. unit-cell volume = 2453.7957 (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)= 15.080013 celldm(2)= 1.000000 celldm(3)= 0.715539 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 0.715539 ) 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 1.397548 ) 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. (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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3577694 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3577694 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3577694 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3577694 ) 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 C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 0.3493870), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6987741), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3493870), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6987741), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3493870), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6987741), 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: 241625 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 106851 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 430, 134) NL pseudopotentials 0.97 Mb ( 215, 296) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3778) G-vector shells 0.01 Mb ( 1711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 430, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 0.99 Mb ( 8100, 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 5.7 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -475.89530310 Ry Harris-Foulkes estimate = -479.76643457 Ry estimated scf accuracy < 8.86532911 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.2 secs total energy = -477.84531332 Ry Harris-Foulkes estimate = -477.90216584 Ry estimated scf accuracy < 0.28510771 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 7.0 total cpu time spent up to now is 35.8 secs total energy = -477.92967181 Ry Harris-Foulkes estimate = -477.96604330 Ry estimated scf accuracy < 0.13093768 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 1.6 total cpu time spent up to now is 41.3 secs total energy = -477.93654723 Ry Harris-Foulkes estimate = -477.94016751 Ry estimated scf accuracy < 0.03023365 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 5.1 total cpu time spent up to now is 53.8 secs total energy = -477.94067733 Ry Harris-Foulkes estimate = -477.95659062 Ry estimated scf accuracy < 0.06909229 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 59.0 secs total energy = -477.93192642 Ry Harris-Foulkes estimate = -477.94263937 Ry estimated scf accuracy < 0.02817485 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 3.0 total cpu time spent up to now is 66.9 secs total energy = -477.94292276 Ry Harris-Foulkes estimate = -477.94296763 Ry estimated scf accuracy < 0.00452172 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 2.4 total cpu time spent up to now is 72.9 secs total energy = -477.94121454 Ry Harris-Foulkes estimate = -477.94313577 Ry estimated scf accuracy < 0.00470375 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 2.3 total cpu time spent up to now is 78.8 secs total energy = -477.94179462 Ry Harris-Foulkes estimate = -477.94180989 Ry estimated scf accuracy < 0.00035754 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 5.1 total cpu time spent up to now is 91.7 secs total energy = -477.94218116 Ry Harris-Foulkes estimate = -477.94217820 Ry estimated scf accuracy < 0.00004124 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.3 total cpu time spent up to now is 97.1 secs total energy = -477.94225134 Ry Harris-Foulkes estimate = -477.94218176 Ry estimated scf accuracy < 0.00005099 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 4.0 total cpu time spent up to now is 108.1 secs total energy = -477.94293368 Ry Harris-Foulkes estimate = -477.94231294 Ry estimated scf accuracy < 0.00067511 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 4.0 total cpu time spent up to now is 120.2 secs total energy = -477.94099245 Ry Harris-Foulkes estimate = -477.94326640 Ry estimated scf accuracy < 0.00515157 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 5.0 total cpu time spent up to now is 136.9 secs total energy = -477.94231962 Ry Harris-Foulkes estimate = -477.94222808 Ry estimated scf accuracy < 0.00028639 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.6 total cpu time spent up to now is 146.9 secs total energy = -477.94222005 Ry Harris-Foulkes estimate = -477.94234577 Ry estimated scf accuracy < 0.00084702 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 5.0 total cpu time spent up to now is 155.5 secs total energy = -477.94222592 Ry Harris-Foulkes estimate = -477.94223476 Ry estimated scf accuracy < 0.00039622 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.8 total cpu time spent up to now is 161.6 secs total energy = -477.94214187 Ry Harris-Foulkes estimate = -477.94222770 Ry estimated scf accuracy < 0.00035907 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.8 total cpu time spent up to now is 171.7 secs total energy = -477.94216081 Ry Harris-Foulkes estimate = -477.94217467 Ry estimated scf accuracy < 0.00003154 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 1.2 total cpu time spent up to now is 177.1 secs total energy = -477.94216395 Ry Harris-Foulkes estimate = -477.94216474 Ry estimated scf accuracy < 0.00000164 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 189.1 secs total energy = -477.94217091 Ry Harris-Foulkes estimate = -477.94217112 Ry estimated scf accuracy < 0.00001247 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 194.3 secs total energy = -477.94216967 Ry Harris-Foulkes estimate = -477.94217091 Ry estimated scf accuracy < 0.00001186 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 199.6 secs total energy = -477.94216915 Ry Harris-Foulkes estimate = -477.94216974 Ry estimated scf accuracy < 0.00000819 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 205.4 secs total energy = -477.94216954 Ry Harris-Foulkes estimate = -477.94216924 Ry estimated scf accuracy < 0.00000583 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 210.6 secs total energy = -477.94216918 Ry Harris-Foulkes estimate = -477.94216956 Ry estimated scf accuracy < 0.00000634 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.7 total cpu time spent up to now is 216.2 secs total energy = -477.94216932 Ry Harris-Foulkes estimate = -477.94216924 Ry estimated scf accuracy < 0.00000443 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 221.5 secs total energy = -477.94216900 Ry Harris-Foulkes estimate = -477.94216933 Ry estimated scf accuracy < 0.00000459 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 226.8 secs total energy = -477.94216897 Ry Harris-Foulkes estimate = -477.94216902 Ry estimated scf accuracy < 0.00000348 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 232.0 secs total energy = -477.94216776 Ry Harris-Foulkes estimate = -477.94216898 Ry estimated scf accuracy < 0.00000325 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 5.3 total cpu time spent up to now is 242.0 secs total energy = -477.94216843 Ry Harris-Foulkes estimate = -477.94216844 Ry estimated scf accuracy < 0.00000005 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-11, avg # of iterations = 5.0 total cpu time spent up to now is 250.7 secs total energy = -477.94216846 Ry Harris-Foulkes estimate = -477.94216846 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.0 total cpu time spent up to now is 258.1 secs total energy = -477.94216846 Ry Harris-Foulkes estimate = -477.94216847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.36E-12, avg # of iterations = 2.7 total cpu time spent up to now is 264.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13363 PWs) bands (ev): -13.5456 -13.5456 -13.0918 -13.0918 -12.5306 -12.5306 -12.3180 -12.3180 -12.3131 -12.3131 -12.2427 -12.2427 -11.8689 -11.8689 -11.8322 -11.8322 -11.6446 -11.6446 -11.6364 -11.6364 -11.5706 -11.5706 -11.3151 -11.3151 -5.0459 -5.0459 -5.0372 -5.0372 -4.7912 -4.7912 -4.5612 -4.5612 -4.3014 -4.3014 -4.2675 -4.2675 -3.9021 -3.9021 -2.3597 -2.3597 -0.0958 -0.0958 0.0260 0.0260 0.2587 0.2587 0.4752 0.4752 0.6846 0.6846 0.7118 0.7118 0.8374 0.8374 1.0146 1.0146 1.3065 1.3065 1.4542 1.4542 1.8054 1.8054 1.8060 1.8060 1.9510 1.9510 1.9789 1.9789 2.2051 2.2051 2.5887 2.5887 2.6438 2.6438 2.7786 2.7786 3.0201 3.0201 3.0659 3.0659 3.2057 3.2057 3.2913 3.2913 3.3867 3.3867 3.5308 3.5308 3.5943 3.5943 3.6148 3.6148 3.7426 3.7426 3.7754 3.7754 3.8018 3.8018 3.8156 3.8156 3.8999 3.8999 4.1487 4.1487 4.2904 4.2904 4.4180 4.4180 4.6036 4.6036 4.6399 4.6399 6.0974 6.0974 6.6227 6.6227 7.3748 7.3748 7.6792 7.6792 8.1213 8.1213 8.4064 8.4064 8.4816 8.4816 9.2591 9.2591 9.3986 9.3986 9.5489 9.5489 9.7618 9.7618 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 0.3494 ( 13384 PWs) bands (ev): -13.4209 -13.4209 -12.9810 -12.9810 -12.7126 -12.7126 -12.3807 -12.3807 -12.2282 -12.2282 -12.2229 -12.2229 -11.8320 -11.8320 -11.7501 -11.7501 -11.7496 -11.7496 -11.7405 -11.7405 -11.6132 -11.6132 -11.3847 -11.3847 -5.0255 -5.0255 -5.0205 -5.0205 -4.8947 -4.8947 -4.3035 -4.3035 -4.2807 -4.2807 -4.1711 -4.1711 -3.9654 -3.9654 -2.4693 -2.4693 -0.0020 -0.0020 0.1749 0.1749 0.2432 0.2432 0.5629 0.5629 0.8012 0.8012 0.8407 0.8407 0.8724 0.8724 0.9599 0.9599 1.2403 1.2403 1.4579 1.4579 1.5780 1.5780 1.9016 1.9016 2.1025 2.1025 2.1294 2.1294 2.2749 2.2749 2.4022 2.4022 2.5121 2.5121 2.8236 2.8236 2.8879 2.8879 2.9810 2.9810 3.0867 3.0867 3.1460 3.1460 3.3530 3.3530 3.4186 3.4186 3.4469 3.4469 3.4601 3.4601 3.7287 3.7287 3.7597 3.7597 3.7789 3.7789 3.8864 3.8864 3.9150 3.9150 3.9600 3.9600 4.2269 4.2269 4.3868 4.3868 4.5272 4.5272 4.5704 4.5704 6.6114 6.6114 7.2062 7.2062 7.5445 7.5445 7.7258 7.7258 8.0907 8.0907 8.1936 8.1936 8.5357 8.5357 8.8094 8.8094 9.2661 9.2661 9.6032 9.6032 9.8520 9.8520 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 0.0000-0.6988 ( 13360 PWs) bands (ev): -13.0931 -13.0931 -13.0931 -13.0931 -12.6953 -12.6953 -12.6953 -12.6953 -12.0308 -12.0308 -12.0308 -12.0308 -11.9565 -11.9565 -11.9565 -11.9565 -11.7236 -11.7236 -11.7236 -11.7236 -11.5617 -11.5617 -11.5617 -11.5617 -5.0009 -5.0009 -5.0009 -5.0009 -4.6404 -4.6404 -4.6404 -4.6404 -4.3040 -4.3040 -4.3040 -4.3040 -3.0619 -3.0619 -3.0619 -3.0619 0.1252 0.1252 0.1252 0.1252 0.5355 0.5355 0.5355 0.5355 0.7614 0.7614 0.7614 0.7614 1.1058 1.1058 1.1058 1.1058 1.5594 1.5594 1.5594 1.5594 1.7089 1.7089 1.7089 1.7089 1.8603 1.8603 1.8603 1.8603 2.3839 2.3839 2.3839 2.3839 2.4484 2.4484 2.4484 2.4484 2.7298 2.7298 2.7298 2.7298 3.1239 3.1239 3.1239 3.1239 3.3517 3.3517 3.3517 3.3517 3.5714 3.5714 3.5714 3.5714 3.6347 3.6347 3.6347 3.6347 3.7134 3.7134 3.7134 3.7134 4.1047 4.1047 4.1047 4.1047 4.2155 4.2155 4.2155 4.2155 4.3958 4.3958 4.3958 4.3958 7.3183 7.3183 7.3183 7.3183 7.8298 7.8298 7.8298 7.8298 8.1873 8.1873 8.1873 8.1873 8.6195 8.6195 8.6195 8.6195 9.2749 9.2749 9.2749 9.2749 9.6552 9.6552 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 0.3333-0.0000 ( 13349 PWs) bands (ev): -13.4551 -13.4537 -13.2353 -13.2337 -12.4805 -12.4757 -12.3370 -12.3318 -12.2657 -12.2644 -12.2476 -12.2467 -11.9372 -11.9356 -11.9339 -11.9288 -11.5827 -11.5749 -11.5709 -11.5601 -11.5091 -11.5050 -11.3728 -11.3676 -5.1238 -5.1236 -5.0373 -5.0370 -4.6425 -4.6346 -4.6314 -4.6293 -4.5129 -4.5027 -4.4226 -4.4123 -3.2536 -3.2529 -2.6106 -2.6022 -0.1666 -0.0671 0.1181 0.1742 0.1999 0.3095 0.3335 0.4139 0.4829 0.6031 0.6198 0.7300 0.9202 0.9984 1.0760 1.1398 1.1978 1.2583 1.3074 1.4488 1.4959 1.6551 1.8084 1.8174 1.9383 2.0506 2.0983 2.1013 2.2731 2.4495 2.4923 2.6028 2.6540 2.7032 2.8773 2.8826 2.9383 2.9593 2.9972 3.0017 3.1161 3.1297 3.1376 3.1731 3.4414 3.4460 3.4909 3.5045 3.5504 3.5559 3.5726 3.5730 3.6039 3.6202 3.6458 3.6542 3.7873 3.7961 3.9070 3.9138 3.9582 3.9655 4.3151 4.3287 4.3887 4.3898 4.4102 4.4319 4.5270 4.5288 4.5435 4.5609 6.5723 6.7135 6.9826 7.0123 7.3125 7.4604 7.6352 7.6449 7.7237 8.0788 8.2113 8.4104 8.5708 8.7049 8.8486 8.9923 9.1311 9.4512 9.4733 9.6546 9.6959 9.8905 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 0.3333 0.3494 ( 13330 PWs) bands (ev): -13.3329 -13.3316 -13.1197 -13.1181 -12.6450 -12.6440 -12.4792 -12.4783 -12.1916 -12.1869 -12.1732 -12.1697 -11.9202 -11.9118 -11.8871 -11.8834 -11.6514 -11.6474 -11.6299 -11.6192 -11.5659 -11.5594 -11.4408 -11.4353 -5.1824 -5.1816 -5.0496 -5.0443 -4.7595 -4.7454 -4.4999 -4.4879 -4.3725 -4.3677 -4.0770 -4.0750 -3.4388 -3.4331 -2.7510 -2.7460 -0.0750 0.0433 0.1664 0.2143 0.2204 0.3380 0.4151 0.4815 0.6526 0.6870 0.7570 0.8648 0.9108 1.0373 1.0813 1.1280 1.1791 1.2467 1.4022 1.4374 1.6577 1.7474 1.8096 1.8155 1.8864 2.0006 2.0704 2.0983 2.1838 2.3101 2.4373 2.4397 2.4614 2.6015 2.6482 2.7118 2.7994 2.9023 3.0287 3.0829 3.1635 3.1848 3.2464 3.2591 3.3088 3.3211 3.3942 3.4198 3.4982 3.5033 3.5248 3.5522 3.5791 3.5998 3.7000 3.7365 3.7570 3.7959 3.7978 3.8158 3.9402 3.9575 4.1094 4.1496 4.2765 4.2954 4.3498 4.3648 4.4370 4.4632 4.5647 4.5661 6.8668 6.9826 7.2562 7.3358 7.5209 7.6184 7.7045 7.7847 7.9008 8.1457 8.2197 8.3376 8.4476 8.5351 8.6785 8.8514 9.1839 9.3744 9.5324 9.6039 9.6550 9.7052 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 0.3333-0.6988 ( 13378 PWs) bands (ev): -13.0166 -13.0152 -13.0136 -13.0111 -12.8180 -12.8164 -12.8130 -12.8099 -12.0236 -12.0161 -11.9975 -11.9833 -11.9803 -11.9739 -11.9536 -11.9381 -11.6909 -11.6778 -11.6772 -11.6706 -11.5931 -11.5842 -11.5822 -11.5795 -5.1895 -5.1881 -5.0346 -5.0332 -4.8399 -4.8280 -4.4939 -4.4807 -4.1205 -4.1199 -3.8248 -3.8243 -3.3153 -3.3054 -3.2078 -3.1982 0.0113 0.1092 0.1151 0.2036 0.3446 0.3711 0.4800 0.5151 0.8359 0.8474 0.9436 0.9559 1.0985 1.1652 1.2134 1.2205 1.3397 1.4888 1.4936 1.5199 1.5527 1.6011 1.6576 1.7788 1.7954 1.8433 1.8879 2.0291 2.1098 2.2349 2.2645 2.3388 2.4416 2.4810 2.5549 2.5555 2.7257 2.7934 2.8405 2.8680 2.9895 3.0485 3.1836 3.1918 3.4117 3.4278 3.4368 3.4425 3.4961 3.4972 3.5128 3.5445 3.5601 3.5954 3.6704 3.6778 3.7331 3.7363 3.9434 3.9638 3.9677 4.0233 4.0270 4.0534 4.1190 4.1984 4.2173 4.2447 4.3800 4.3945 4.4630 4.4811 7.2111 7.2674 7.3397 7.4138 7.7574 7.7918 7.9717 7.9866 8.0245 8.2956 8.3754 8.3992 8.4293 8.5833 8.6798 8.6826 9.2008 9.2963 9.3271 9.4057 9.4219 9.5749 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 = 0.3333 0.3333-0.0000 ( 13345 PWs) bands (ev): -13.3914 -13.3900 -13.2754 -13.2747 -12.4738 -12.4642 -12.3574 -12.3479 -12.3463 -12.3359 -12.3347 -12.3308 -11.9135 -11.9084 -11.8452 -11.8452 -11.5544 -11.5452 -11.5253 -11.5244 -11.4923 -11.4906 -11.4108 -11.4030 -5.3196 -5.3187 -5.2389 -5.2379 -4.5762 -4.5723 -4.5480 -4.5407 -4.3751 -4.3638 -4.1694 -4.1639 -3.1597 -3.1585 -2.8037 -2.7893 -0.1347 -0.0697 0.1101 0.1203 0.2114 0.2475 0.2628 0.3345 0.5499 0.6079 0.7221 0.7447 0.9430 0.9942 1.1190 1.1220 1.2083 1.3041 1.3263 1.3893 1.4743 1.6080 1.6536 1.6576 1.7550 1.8815 2.0012 2.0158 2.4004 2.4146 2.4828 2.6131 2.7194 2.7676 2.7809 2.7848 3.0966 3.1084 3.1265 3.1515 3.1778 3.1992 3.1994 3.2279 3.3101 3.3285 3.3903 3.3955 3.5221 3.5420 3.5538 3.5644 3.6267 3.6429 3.6963 3.7212 3.8044 3.8058 3.9534 3.9624 3.9804 3.9831 4.2298 4.2362 4.3695 4.3935 4.4797 4.4976 4.5056 4.5132 4.5222 4.5317 6.8806 6.9971 7.2345 7.3015 7.4224 7.4748 7.5875 7.6493 7.8892 8.1255 8.2192 8.3154 8.6038 8.6768 8.8966 8.9503 8.9748 9.1770 9.2355 9.3646 9.4650 9.8072 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 = 0.3333 0.3333 0.3494 ( 13350 PWs) bands (ev): -13.2706 -13.2692 -13.1576 -13.1569 -12.6006 -12.5985 -12.5028 -12.5021 -12.3164 -12.3147 -12.2778 -12.2722 -11.8642 -11.8567 -11.7867 -11.7867 -11.6298 -11.6217 -11.5968 -11.5960 -11.5420 -11.5418 -11.4731 -11.4658 -5.3531 -5.3515 -5.2866 -5.2855 -4.4516 -4.4471 -4.3260 -4.3195 -4.3143 -4.3106 -3.9971 -3.9962 -3.3877 -3.3871 -2.9748 -2.9676 -0.0462 0.0537 0.1438 0.1480 0.2876 0.3072 0.4322 0.4463 0.5759 0.6720 0.7557 0.7777 0.9103 1.0109 1.0673 1.0843 1.2563 1.3458 1.4043 1.4242 1.5995 1.6148 1.7247 1.7630 1.8906 1.9553 1.9746 2.0510 2.2374 2.3050 2.3237 2.4092 2.6083 2.6106 2.7605 2.7873 2.9058 2.9328 3.0740 3.0787 3.1359 3.1384 3.1795 3.2062 3.2948 3.3306 3.3653 3.4026 3.4441 3.4604 3.5079 3.5129 3.6925 3.7101 3.7519 3.7732 3.7967 3.7997 3.8810 3.9254 3.9449 3.9481 4.1945 4.2248 4.2249 4.2418 4.3636 4.3784 4.4018 4.4181 4.4889 4.4944 7.0660 7.1072 7.4057 7.5140 7.6541 7.6957 7.7653 7.8203 8.0315 8.1439 8.1652 8.2337 8.4278 8.5371 8.7133 8.7438 9.1669 9.2185 9.2239 9.4312 9.5239 9.7150 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 = 0.3333 0.3333-0.6988 ( 13344 PWs) bands (ev): -12.9564 -12.9564 -12.9532 -12.9532 -12.8519 -12.8519 -12.8487 -12.8487 -12.2142 -12.2142 -12.2087 -12.2087 -11.7751 -11.7751 -11.7640 -11.7640 -11.6660 -11.6660 -11.6571 -11.6571 -11.6130 -11.6130 -11.6006 -11.6006 -5.3503 -5.3503 -5.3476 -5.3476 -4.3110 -4.3110 -4.3021 -4.3021 -3.8827 -3.8827 -3.8782 -3.8782 -3.4594 -3.4594 -3.4568 -3.4568 0.0290 0.0290 0.1536 0.1536 0.2758 0.2758 0.5030 0.5030 0.8507 0.8507 0.9741 0.9741 1.1253 1.1253 1.1790 1.1790 1.2924 1.2924 1.4346 1.4346 1.6665 1.6665 1.7124 1.7124 1.9153 1.9153 2.1226 2.1226 2.2821 2.2821 2.3234 2.3234 2.4253 2.4253 2.5378 2.5378 2.6718 2.6718 2.7227 2.7227 3.0086 3.0086 3.0509 3.0509 3.2149 3.2149 3.2864 3.2864 3.5495 3.5495 3.5695 3.5695 3.7073 3.7073 3.7239 3.7239 3.9584 3.9584 4.0017 4.0017 4.0298 4.0298 4.1016 4.1016 4.2466 4.2466 4.2865 4.2865 4.3184 4.3184 4.3475 4.3475 7.2747 7.2747 7.6148 7.6148 7.8475 7.8475 7.9891 7.9891 8.0978 8.0978 8.3430 8.3430 8.4157 8.4157 8.5818 8.5818 9.2215 9.2215 9.3458 9.3458 9.4575 9.4575 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 5.5132 ev ! total energy = -477.94216846 Ry Harris-Foulkes estimate = -477.94216846 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.02885683 Ry hartree contribution = 166.39662151 Ry xc contribution = -110.95343232 Ry ewald contribution = -326.35650082 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file Bi2O3.save init_run : 3.33s CPU 4.19s WALL ( 1 calls) electrons : 249.20s CPU 258.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.61s WALL ( 1 calls) potinit : 0.11s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 219.03s CPU 227.11s WALL ( 32 calls) sum_band : 26.62s CPU 27.68s WALL ( 32 calls) v_of_rho : 0.32s CPU 0.38s WALL ( 33 calls) v_h : 0.03s CPU 0.03s WALL ( 33 calls) v_xc : 0.30s CPU 0.33s WALL ( 33 calls) newd : 2.58s CPU 2.60s WALL ( 33 calls) mix_rho : 0.32s CPU 0.37s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.25s WALL ( 585 calls) cegterg : 215.47s CPU 223.52s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.76s WALL ( 288 calls) addusdens : 1.12s CPU 1.12s WALL ( 32 calls) Called by *egterg: h_psi : 122.89s CPU 129.15s WALL ( 1133 calls) s_psi : 7.58s CPU 7.58s WALL ( 1133 calls) g_psi : 0.21s CPU 0.19s WALL ( 836 calls) cdiaghg : 59.54s CPU 59.48s WALL ( 1124 calls) cegterg:over : 10.86s CPU 10.70s WALL ( 836 calls) cegterg:upda : 4.61s CPU 4.83s WALL ( 836 calls) cegterg:last : 3.02s CPU 3.10s WALL ( 313 calls) Called by h_psi: h_psi:vloc : 107.35s CPU 112.69s WALL ( 1133 calls) h_psi:vnl : 15.41s CPU 16.25s WALL ( 1133 calls) add_vuspsi : 7.30s CPU 7.80s WALL ( 1133 calls) General routines calbec : 11.09s CPU 11.48s WALL ( 1421 calls) fft : 0.93s CPU 1.03s WALL ( 1007 calls) ffts : 0.13s CPU 0.13s WALL ( 260 calls) fftw : 127.92s CPU 129.87s WALL ( 484160 calls) interpolate : 0.37s CPU 0.38s WALL ( 260 calls) Parallel routines fft_scatter : 125.29s CPU 97.39s WALL ( 485427 calls) PWSCF : 4m17.35s CPU 4m32.98s WALL This run was terminated on: 4:55:32 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=