Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:13:41 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 28 11 3 2234 584 87 Max 29 12 4 2251 604 100 Sum 2069 853 241 161337 42663 6641 bravais-lattice index = 14 lattice parameter (alat) = 7.5306 a.u. unit-cell volume = 978.3097 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 7.530558 celldm(2)= 1.000000 celldm(3)= 2.290841 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 2.290841 ) 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 0.436521 ) 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 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 = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 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 [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1455070), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1455070), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1455070), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1455070), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1455070), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1455070), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1455070), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1455070), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1455070), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1455070), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 161337 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 42663 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 160, 68) NL pseudopotentials 0.20 Mb ( 80, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2243) G-vector shells 0.01 Mb ( 1136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 160, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 55.99813, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs total energy = -440.35277539 Ry Harris-Foulkes estimate = -441.52278030 Ry estimated scf accuracy < 1.48824131 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.5 secs total energy = -439.30782054 Ry Harris-Foulkes estimate = -442.60159532 Ry estimated scf accuracy < 10.76747238 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.1 secs total energy = -440.95531050 Ry Harris-Foulkes estimate = -441.53015671 Ry estimated scf accuracy < 2.66614410 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -441.23267034 Ry Harris-Foulkes estimate = -441.24367926 Ry estimated scf accuracy < 0.06044865 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.4 total cpu time spent up to now is 38.1 secs total energy = -441.22654807 Ry Harris-Foulkes estimate = -441.23634031 Ry estimated scf accuracy < 0.02345357 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44.7 secs total energy = -441.23221369 Ry Harris-Foulkes estimate = -441.23297846 Ry estimated scf accuracy < 0.00269276 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 50.0 secs total energy = -441.23226129 Ry Harris-Foulkes estimate = -441.23243596 Ry estimated scf accuracy < 0.00041449 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 57.0 secs total energy = -441.23237823 Ry Harris-Foulkes estimate = -441.23238905 Ry estimated scf accuracy < 0.00003285 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 1.6 total cpu time spent up to now is 61.9 secs total energy = -441.23237864 Ry Harris-Foulkes estimate = -441.23238125 Ry estimated scf accuracy < 0.00000585 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs total energy = -441.23238093 Ry Harris-Foulkes estimate = -441.23238112 Ry estimated scf accuracy < 0.00000063 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 1.5 total cpu time spent up to now is 73.8 secs total energy = -441.23238097 Ry Harris-Foulkes estimate = -441.23238099 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5313 PWs) bands (ev): -16.5646 -16.5646 -16.5451 -16.5451 -16.5242 -16.5242 -16.5217 -16.5217 -13.7463 -13.7463 -13.5929 -13.5929 -13.5723 -13.5723 -13.5581 -13.5581 -13.5442 -13.5442 -13.5048 -13.5048 -11.6190 -11.6190 -9.2385 -9.2385 -4.6625 -4.6625 -4.5722 -4.5722 -1.9688 -1.9688 -0.1730 -0.1730 1.9084 1.9084 2.3880 2.3880 4.6905 4.6905 5.0053 5.0053 5.1333 5.1333 5.5134 5.5134 5.8928 5.8928 6.0750 6.0750 6.6463 6.6463 7.0481 7.0481 7.1613 7.1613 7.2532 7.2532 8.7851 8.7851 9.3811 9.3811 11.5759 11.5759 12.5459 12.5459 12.5554 12.5554 13.8608 13.8608 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 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 0.1455 ( 5330 PWs) bands (ev): -16.5646 -16.5646 -16.5451 -16.5451 -16.5241 -16.5241 -16.5217 -16.5217 -13.7463 -13.7463 -13.5929 -13.5929 -13.5723 -13.5723 -13.5582 -13.5582 -13.5442 -13.5442 -13.5048 -13.5048 -11.6189 -11.6189 -9.2385 -9.2385 -4.8429 -4.8429 -4.3414 -4.3414 -2.0808 -2.0808 -0.0947 -0.0947 1.9101 1.9101 2.3893 2.3893 4.6523 4.6523 5.0052 5.0052 5.1314 5.1314 5.3079 5.3079 5.9110 5.9110 6.3529 6.3529 6.4726 6.4726 6.9517 6.9517 7.4001 7.4001 7.5011 7.5011 8.7601 8.7601 9.1120 9.1120 11.2942 11.2942 12.3201 12.3201 12.6188 12.6188 14.0813 14.0818 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 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 0.1429-0.0000 ( 5345 PWs) bands (ev): -16.5663 -16.5663 -16.5415 -16.5415 -16.5266 -16.5266 -16.5206 -16.5206 -13.7484 -13.7484 -13.5910 -13.5910 -13.5771 -13.5771 -13.5573 -13.5573 -13.5405 -13.5405 -13.5191 -13.5191 -11.4810 -11.4810 -9.3244 -9.3244 -4.5464 -4.5464 -4.4760 -4.4760 -2.1113 -2.1113 -0.4397 -0.4397 1.9973 1.9973 2.4633 2.4633 4.3296 4.3296 4.8247 4.8247 5.0182 5.0182 5.3618 5.3618 5.5416 5.5416 6.2118 6.2118 6.6441 6.6441 6.9627 6.9627 7.2234 7.2234 7.2975 7.2975 9.3756 9.3756 9.6997 9.6997 11.5578 11.5579 12.2234 12.2234 12.2809 12.2809 13.3355 13.3355 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 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 0.1429 0.1455 ( 5325 PWs) bands (ev): -16.5663 -16.5663 -16.5415 -16.5415 -16.5266 -16.5266 -16.5206 -16.5206 -13.7484 -13.7484 -13.5910 -13.5910 -13.5771 -13.5771 -13.5573 -13.5573 -13.5405 -13.5405 -13.5191 -13.5191 -11.4809 -11.4809 -9.3244 -9.3244 -4.7215 -4.7215 -4.2572 -4.2572 -2.1930 -2.1930 -0.3961 -0.3961 1.9785 1.9785 2.4494 2.4494 4.3925 4.3925 4.8378 4.8378 4.9912 4.9912 5.3720 5.3720 5.5915 5.5915 6.2879 6.2879 6.4514 6.4514 6.9063 6.9063 7.1620 7.1620 7.4929 7.4929 9.3178 9.3178 9.6585 9.6585 11.4640 11.4640 12.2302 12.2302 12.2964 12.2964 13.4694 13.4694 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 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 0.2857-0.0000 ( 5308 PWs) bands (ev): -16.5648 -16.5648 -16.5364 -16.5364 -16.5329 -16.5329 -16.5199 -16.5199 -13.7427 -13.7427 -13.6190 -13.6190 -13.5828 -13.5828 -13.5609 -13.5609 -13.5307 -13.5307 -13.5242 -13.5242 -11.1062 -11.1062 -9.5938 -9.5938 -4.2346 -4.2346 -4.2239 -4.2239 -2.3904 -2.3904 -1.1498 -1.1498 2.2479 2.2479 2.7264 2.7264 3.7892 3.7892 4.3154 4.3154 4.4613 4.4613 4.6872 4.6872 5.4291 5.4291 6.4280 6.4280 6.7031 6.7031 7.0833 7.0833 7.3460 7.3460 7.4535 7.4535 9.7504 9.7504 10.5037 10.5037 11.5727 11.5727 12.0067 12.0067 12.1173 12.1173 12.8946 12.8946 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 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 0.2857 0.1455 ( 5314 PWs) bands (ev): -16.5648 -16.5648 -16.5364 -16.5364 -16.5330 -16.5330 -16.5199 -16.5199 -13.7427 -13.7427 -13.6190 -13.6190 -13.5828 -13.5828 -13.5610 -13.5610 -13.5307 -13.5307 -13.5242 -13.5242 -11.1062 -11.1062 -9.5938 -9.5938 -4.3879 -4.3879 -4.0488 -4.0488 -2.4108 -2.4108 -1.1547 -1.1547 2.2117 2.2117 2.7192 2.7192 3.9079 3.9079 4.2556 4.2556 4.4275 4.4275 4.7168 4.7168 5.6291 5.6291 6.3923 6.3923 6.5235 6.5235 7.0305 7.0305 7.2104 7.2104 7.5226 7.5226 9.9114 9.9114 10.4251 10.4251 11.6612 11.6612 12.0001 12.0001 12.2678 12.2678 12.8283 12.8283 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 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 0.4286-0.0000 ( 5312 PWs) bands (ev): -16.5565 -16.5565 -16.5448 -16.5448 -16.5292 -16.5292 -16.5233 -16.5233 -13.7172 -13.7172 -13.6727 -13.6727 -13.5775 -13.5775 -13.5703 -13.5703 -13.5201 -13.5201 -13.5192 -13.5192 -10.5864 -10.5864 -10.0405 -10.0405 -3.9479 -3.9479 -3.9127 -3.9127 -2.4656 -2.4656 -1.9784 -1.9784 2.5911 2.5911 3.0007 3.0007 3.2811 3.2811 3.7611 3.7611 4.1950 4.1950 4.2648 4.2648 5.6933 5.6933 6.1685 6.1685 6.8088 6.8088 6.9701 6.9701 7.4810 7.4810 7.5421 7.5421 10.2304 10.2304 10.5887 10.5887 11.8554 11.8554 12.1853 12.1853 12.3342 12.3342 12.5506 12.5506 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 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 0.4286 0.1455 ( 5327 PWs) bands (ev): -16.5565 -16.5565 -16.5448 -16.5448 -16.5292 -16.5292 -16.5233 -16.5233 -13.7172 -13.7172 -13.6727 -13.6727 -13.5775 -13.5775 -13.5703 -13.5703 -13.5201 -13.5201 -13.5192 -13.5192 -10.5863 -10.5863 -10.0404 -10.0404 -3.9929 -3.9929 -3.8702 -3.8702 -2.4516 -2.4516 -1.9897 -1.9897 2.6234 2.6234 3.0697 3.0697 3.3283 3.3283 3.7358 3.7358 4.0215 4.0215 4.1473 4.1473 5.8975 5.8975 6.1816 6.1816 6.7337 6.7337 7.0026 7.0026 7.4596 7.4596 7.5819 7.5819 10.2693 10.2693 10.5086 10.5086 11.8653 11.8653 12.1253 12.1253 12.4229 12.4229 12.5141 12.5141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5337 PWs) bands (ev): -16.5689 -16.5689 -16.5373 -16.5373 -16.5308 -16.5308 -16.5171 -16.5171 -13.7527 -13.7527 -13.5937 -13.5937 -13.5767 -13.5767 -13.5567 -13.5567 -13.5378 -13.5378 -13.5264 -13.5264 -11.3518 -11.3518 -9.3933 -9.3933 -4.4365 -4.4365 -4.3844 -4.3844 -2.2495 -2.2495 -0.6857 -0.6857 1.9422 1.9422 2.6898 2.6898 4.0978 4.0978 4.4582 4.4582 5.1487 5.1487 5.2637 5.2637 5.4207 5.4207 6.2020 6.2020 6.4076 6.4076 6.9031 6.9031 7.2299 7.2299 7.3892 7.3892 9.3919 9.3919 10.2154 10.2154 11.4084 11.4084 12.2170 12.2170 12.4399 12.4399 13.1356 13.1356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1455 ( 5318 PWs) bands (ev): -16.5689 -16.5689 -16.5373 -16.5373 -16.5308 -16.5308 -16.5171 -16.5171 -13.7527 -13.7527 -13.5937 -13.5937 -13.5767 -13.5767 -13.5567 -13.5567 -13.5378 -13.5378 -13.5264 -13.5264 -11.3518 -11.3518 -9.3933 -9.3933 -4.6056 -4.6056 -4.1776 -4.1776 -2.3094 -2.3094 -0.6605 -0.6605 1.9054 1.9054 2.6889 2.6889 4.0960 4.0960 4.4373 4.4373 5.2890 5.2890 5.3119 5.3119 5.5083 5.5083 6.2467 6.2467 6.3596 6.3596 6.7862 6.7862 7.0445 7.0445 7.3493 7.3493 9.4744 9.4744 10.1971 10.1971 11.5092 11.5092 12.1310 12.1310 12.4140 12.4140 13.1784 13.1784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5309 PWs) bands (ev): -16.5697 -16.5697 -16.5386 -16.5386 -16.5303 -16.5303 -16.5142 -16.5142 -13.7522 -13.7522 -13.6273 -13.6273 -13.5732 -13.5732 -13.5547 -13.5547 -13.5302 -13.5302 -13.5258 -13.5258 -10.9998 -10.9998 -9.6187 -9.6187 -4.1483 -4.1483 -4.1398 -4.1398 -2.5196 -2.5196 -1.3421 -1.3421 1.9903 1.9903 3.1408 3.1408 3.4829 3.4829 4.1080 4.1080 4.6809 4.6809 5.0113 5.0113 5.4278 5.4278 6.1630 6.1630 6.3352 6.3352 6.8990 6.8990 7.1475 7.1475 7.4113 7.4113 9.5282 9.5282 10.8122 10.8122 11.3675 11.3675 12.2494 12.2494 12.4402 12.4402 12.8980 12.8980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1455 ( 5312 PWs) bands (ev): -16.5697 -16.5697 -16.5386 -16.5386 -16.5303 -16.5303 -16.5142 -16.5142 -13.7522 -13.7522 -13.6273 -13.6273 -13.5732 -13.5732 -13.5547 -13.5547 -13.5302 -13.5302 -13.5258 -13.5258 -10.9997 -10.9997 -9.6187 -9.6187 -4.2890 -4.2890 -3.9813 -3.9813 -2.5341 -2.5341 -1.3464 -1.3464 1.9731 1.9731 3.1330 3.1330 3.4996 3.4996 4.0439 4.0439 4.6981 4.6981 5.1143 5.1143 5.6024 5.6024 6.1015 6.1015 6.3226 6.3226 6.8311 6.8311 7.0172 7.0172 7.3291 7.3291 9.6378 9.6378 10.8183 10.8183 11.3866 11.3866 12.2431 12.2431 12.4295 12.4295 12.9340 12.9340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5320 PWs) bands (ev): -16.5657 -16.5657 -16.5468 -16.5468 -16.5234 -16.5234 -16.5164 -16.5164 -13.7386 -13.7386 -13.6679 -13.6679 -13.5677 -13.5677 -13.5611 -13.5611 -13.5224 -13.5224 -13.5176 -13.5176 -10.5136 -10.5136 -10.0124 -10.0124 -3.8846 -3.8846 -3.8437 -3.8437 -2.5868 -2.5868 -2.1171 -2.1171 2.1822 2.1822 2.7475 2.7475 3.6927 3.6927 4.0161 4.0161 4.2981 4.2981 4.6196 4.6196 5.7027 5.7027 6.0551 6.0551 6.4806 6.4806 6.6957 6.6957 6.9966 6.9966 7.1144 7.1144 9.9743 9.9743 10.8213 10.8213 11.6723 11.6723 12.1725 12.1725 12.4668 12.4668 12.8915 12.8915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1455 ( 5316 PWs) bands (ev): -16.5657 -16.5657 -16.5468 -16.5468 -16.5234 -16.5234 -16.5164 -16.5164 -13.7386 -13.7386 -13.6679 -13.6679 -13.5677 -13.5677 -13.5611 -13.5611 -13.5224 -13.5224 -13.5176 -13.5176 -10.5135 -10.5135 -10.0124 -10.0124 -3.9191 -3.9191 -3.8116 -3.8116 -2.5760 -2.5760 -2.1271 -2.1271 2.2258 2.2258 2.8051 2.8051 3.6453 3.6453 3.8949 3.8949 4.2621 4.2621 4.6461 4.6461 5.7243 5.7243 5.9546 5.9546 6.4673 6.4673 6.8153 6.8153 7.0018 7.0018 7.2607 7.2607 9.8878 9.8878 10.6797 10.6797 11.6377 11.6377 12.1261 12.1261 12.5319 12.5319 13.0576 13.0576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5326 PWs) bands (ev): -16.5742 -16.5742 -16.5476 -16.5476 -16.5219 -16.5219 -16.5072 -16.5072 -13.7604 -13.7604 -13.6579 -13.6579 -13.5581 -13.5581 -13.5399 -13.5399 -13.5268 -13.5268 -13.5253 -13.5253 -10.7111 -10.7111 -9.7245 -9.7245 -3.9479 -3.9479 -3.9026 -3.9026 -2.7812 -2.7812 -1.8626 -1.8626 1.8860 1.8860 3.2201 3.2201 3.4544 3.4544 3.8574 3.8574 4.8528 4.8528 5.1786 5.1786 5.5832 5.5832 5.6755 5.6755 5.9985 5.9985 6.5851 6.5851 6.7425 6.7425 7.0620 7.0620 9.5125 9.5125 10.7334 10.7334 11.3359 11.3359 12.0583 12.0583 12.7835 12.7835 13.2604 13.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1455 ( 5325 PWs) bands (ev): -16.5742 -16.5742 -16.5476 -16.5476 -16.5219 -16.5219 -16.5072 -16.5072 -13.7604 -13.7604 -13.6579 -13.6579 -13.5581 -13.5581 -13.5399 -13.5399 -13.5268 -13.5268 -13.5253 -13.5253 -10.7111 -10.7111 -9.7245 -9.7245 -4.0265 -4.0265 -3.8180 -3.8180 -2.7816 -2.7816 -1.8684 -1.8684 1.8959 1.8959 3.1955 3.1955 3.4365 3.4365 3.8868 3.8868 4.7509 4.7509 5.3976 5.3976 5.5834 5.5834 5.7214 5.7214 5.9393 5.9393 6.3609 6.3609 6.8131 6.8131 7.1101 7.1101 9.3879 9.3879 10.8959 10.8959 11.2373 11.2373 12.1196 12.1196 12.7058 12.7058 13.2923 13.2923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5337 PWs) bands (ev): -16.5735 -16.5735 -16.5555 -16.5555 -16.5150 -16.5150 -16.5059 -16.5059 -13.7553 -13.7553 -13.6885 -13.6885 -13.5526 -13.5526 -13.5348 -13.5348 -13.5258 -13.5258 -13.5135 -13.5135 -10.3264 -10.3264 -9.9635 -9.9635 -3.7333 -3.7333 -3.6801 -3.6801 -2.8611 -2.8611 -2.4809 -2.4809 2.0334 2.0334 2.6123 2.6123 3.6759 3.6759 4.0539 4.0539 4.7836 4.7836 5.2673 5.2673 5.4419 5.4419 5.6239 5.6239 6.0137 6.0137 6.2055 6.2055 6.3685 6.3685 6.7369 6.7369 9.7499 9.7499 10.4302 10.4302 11.4922 11.4922 11.9078 11.9078 12.7110 12.7110 13.2731 13.2731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1455 ( 5337 PWs) bands (ev): -16.5735 -16.5735 -16.5555 -16.5555 -16.5150 -16.5150 -16.5059 -16.5059 -13.7552 -13.7552 -13.6885 -13.6885 -13.5526 -13.5526 -13.5348 -13.5348 -13.5258 -13.5258 -13.5135 -13.5135 -10.3263 -10.3263 -9.9635 -9.9635 -3.7395 -3.7395 -3.6746 -3.6746 -2.8564 -2.8564 -2.4885 -2.4885 2.0662 2.0662 2.6301 2.6301 3.6706 3.6706 4.0657 4.0657 4.7990 4.7990 5.2271 5.2271 5.3654 5.3654 5.4973 5.4973 5.9116 5.9116 6.0864 6.0864 6.6796 6.6796 6.8822 6.8822 9.5860 9.5860 10.4586 10.4586 11.4894 11.4894 12.1047 12.1047 12.6174 12.6174 13.0837 13.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5318 PWs) bands (ev): -16.5737 -16.5737 -16.5643 -16.5643 -16.5079 -16.5079 -16.5023 -16.5023 -13.7509 -13.7509 -13.7173 -13.7173 -13.5438 -13.5438 -13.5323 -13.5323 -13.5130 -13.5130 -13.5080 -13.5080 -10.1127 -10.1127 -9.9775 -9.9775 -3.5928 -3.5928 -3.5575 -3.5575 -3.0201 -3.0201 -2.8601 -2.8601 2.2597 2.2597 2.6466 2.6466 3.5023 3.5023 4.0857 4.0857 4.3435 4.3435 4.8114 4.8114 5.5837 5.5837 5.7602 5.7602 5.8301 5.8301 5.8853 5.8853 6.4769 6.4769 6.7161 6.7161 9.5795 9.5795 9.8314 9.8314 11.4827 11.4827 11.6521 11.6521 12.7544 12.7544 13.1666 13.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1455 ( 5340 PWs) bands (ev): -16.5737 -16.5737 -16.5643 -16.5643 -16.5079 -16.5079 -16.5023 -16.5023 -13.7509 -13.7509 -13.7173 -13.7173 -13.5438 -13.5438 -13.5323 -13.5323 -13.5130 -13.5130 -13.5080 -13.5080 -10.1127 -10.1127 -9.9775 -9.9775 -3.5823 -3.5823 -3.5623 -3.5623 -3.0235 -3.0235 -2.8669 -2.8669 2.2628 2.2628 2.6178 2.6178 3.5676 3.5676 4.1093 4.1093 4.5424 4.5424 4.9080 4.9080 5.3973 5.3973 5.5807 5.5807 5.7287 5.7287 5.7611 5.7611 6.5741 6.5741 6.6399 6.6399 9.7037 9.7037 10.1554 10.1554 11.5496 11.5496 11.8348 11.8348 12.3755 12.3755 12.7033 12.7033 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 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 8.3508 ev ! total energy = -441.23238100 Ry Harris-Foulkes estimate = -441.23238100 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -317.13709500 Ry hartree contribution = 190.20066703 Ry xc contribution = -111.10242727 Ry ewald contribution = -203.19352576 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BiIO.save init_run : 4.81s CPU 2.62s WALL ( 1 calls) electrons : 139.68s CPU 74.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 1.78s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 115.18s CPU 61.59s WALL ( 12 calls) sum_band : 20.10s CPU 10.60s WALL ( 12 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.26s CPU 0.12s WALL ( 13 calls) newd : 3.98s CPU 2.15s WALL ( 13 calls) mix_rho : 0.25s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.08s WALL ( 500 calls) cegterg : 113.36s CPU 60.65s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.67s CPU 1.86s WALL ( 240 calls) addusdens : 1.80s CPU 1.01s WALL ( 12 calls) Called by *egterg: h_psi : 70.55s CPU 37.49s WALL ( 902 calls) s_psi : 2.99s CPU 1.56s WALL ( 902 calls) g_psi : 0.03s CPU 0.02s WALL ( 642 calls) cdiaghg : 34.01s CPU 18.53s WALL ( 882 calls) cegterg:over : 3.59s CPU 1.92s WALL ( 642 calls) cegterg:upda : 1.77s CPU 0.94s WALL ( 642 calls) cegterg:last : 0.71s CPU 0.41s WALL ( 240 calls) cdiaghg:chol : 1.43s CPU 0.77s WALL ( 882 calls) cdiaghg:inve : 0.79s CPU 0.48s WALL ( 882 calls) cdiaghg:para : 2.26s CPU 1.18s WALL ( 1764 calls) Called by h_psi: h_psi:vloc : 63.11s CPU 33.62s WALL ( 902 calls) h_psi:vnl : 7.37s CPU 3.83s WALL ( 902 calls) add_vuspsi : 4.36s CPU 2.23s WALL ( 902 calls) General routines calbec : 4.12s CPU 2.17s WALL ( 1142 calls) fft : 1.15s CPU 0.60s WALL ( 387 calls) ffts : 0.15s CPU 0.07s WALL ( 100 calls) fftw : 73.20s CPU 38.96s WALL ( 196904 calls) interpolate : 0.28s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 55.42s CPU 29.58s WALL ( 197391 calls) PWSCF : 2m30.42s CPU 1m32.55s WALL This run was terminated on: 21:15:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=