Program PWSCF v.5.4.0 starts on 20Mar2017 at 21: 0: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 27 11 3 2239 579 89 Max 30 12 4 2246 604 100 Sum 1977 805 241 161419 42579 6731 bravais-lattice index = 14 lattice parameter (alat) = 7.3656 a.u. unit-cell volume = 979.2817 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 7.365585 celldm(2)= 1.000000 celldm(3)= 2.450676 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 2.450676 ) 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 0.408051 ) 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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 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 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 0.1360169), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1360169), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1360169), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1360169), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1360169), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1360169), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1360169), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1360169), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1360169), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1360169), 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: 161419 G-vectors FFT dimensions: ( 54, 54, 125) Smooth grid: 42579 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 164, 86) NL pseudopotentials 0.24 Mb ( 82, 192) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2241) G-vector shells 0.01 Mb ( 1104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 164, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 71.99413, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 7.3 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 = 2.0 total cpu time spent up to now is 13.0 secs total energy = -554.66708266 Ry Harris-Foulkes estimate = -557.27908149 Ry estimated scf accuracy < 3.25907939 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.2 total cpu time spent up to now is 23.1 secs total energy = -549.58784102 Ry Harris-Foulkes estimate = -560.39055116 Ry estimated scf accuracy < 43.61535980 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.2 total cpu time spent up to now is 33.5 secs total energy = -555.70877791 Ry Harris-Foulkes estimate = -557.30744077 Ry estimated scf accuracy < 8.93971099 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 3.2 total cpu time spent up to now is 40.1 secs total energy = -556.57618100 Ry Harris-Foulkes estimate = -556.61397393 Ry estimated scf accuracy < 0.28553919 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 4.4 total cpu time spent up to now is 48.2 secs total energy = -556.59318434 Ry Harris-Foulkes estimate = -556.62343119 Ry estimated scf accuracy < 0.17465578 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs total energy = -556.57138311 Ry Harris-Foulkes estimate = -556.59794351 Ry estimated scf accuracy < 0.07562542 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.9 total cpu time spent up to now is 61.6 secs total energy = -556.58834327 Ry Harris-Foulkes estimate = -556.59349054 Ry estimated scf accuracy < 0.01836796 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.0 total cpu time spent up to now is 67.8 secs total energy = -556.58677701 Ry Harris-Foulkes estimate = -556.58919559 Ry estimated scf accuracy < 0.00729048 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 5.5 total cpu time spent up to now is 76.8 secs total energy = -556.58879640 Ry Harris-Foulkes estimate = -556.58888479 Ry estimated scf accuracy < 0.00027149 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.77E-07, avg # of iterations = 3.7 total cpu time spent up to now is 83.7 secs total energy = -556.58881563 Ry Harris-Foulkes estimate = -556.58883307 Ry estimated scf accuracy < 0.00010838 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.3 total cpu time spent up to now is 89.3 secs total energy = -556.58881372 Ry Harris-Foulkes estimate = -556.58882162 Ry estimated scf accuracy < 0.00005006 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 2.4 total cpu time spent up to now is 95.9 secs total energy = -556.58881026 Ry Harris-Foulkes estimate = -556.58881685 Ry estimated scf accuracy < 0.00001865 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 3.6 total cpu time spent up to now is 103.2 secs total energy = -556.58881295 Ry Harris-Foulkes estimate = -556.58881393 Ry estimated scf accuracy < 0.00000352 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 2.5 total cpu time spent up to now is 109.2 secs total energy = -556.58881250 Ry Harris-Foulkes estimate = -556.58881315 Ry estimated scf accuracy < 0.00000143 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.9 total cpu time spent up to now is 117.1 secs total energy = -556.58881295 Ry Harris-Foulkes estimate = -556.58881296 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5275 PWs) bands (ev): -31.3826 -31.3826 -14.6626 -14.6626 -14.6620 -14.6620 -14.6465 -14.6465 -14.6465 -14.6465 -12.5537 -12.5537 -11.8262 -11.8262 -11.8226 -11.8226 -11.6892 -11.6892 -11.6795 -11.6795 -11.6501 -11.6501 -11.6444 -11.6444 -11.3567 -11.3567 -10.9379 -10.9379 -9.2507 -9.2507 -8.2328 -8.2328 -7.2064 -7.2064 -6.8523 -6.8523 -3.0855 -3.0855 0.5140 0.5140 0.7612 0.7612 4.2577 4.2577 4.5064 4.5064 4.6246 4.6246 4.9952 4.9952 6.0505 6.0505 6.3182 6.3182 7.0449 7.0449 7.3600 7.3600 7.5300 7.5300 7.9340 7.9340 7.9408 7.9408 8.0165 8.0165 8.2934 8.2934 8.5577 8.5577 8.8923 8.8923 10.2805 10.2805 11.9355 11.9355 13.4141 13.4141 14.1238 14.1238 14.4945 14.4946 14.7253 14.7253 15.5253 15.5255 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 0.0000 0.0000 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 0.1360 ( 5292 PWs) bands (ev): -31.3826 -31.3826 -14.6626 -14.6626 -14.6619 -14.6619 -14.6469 -14.6469 -14.6461 -14.6461 -12.5537 -12.5537 -11.8264 -11.8264 -11.8224 -11.8224 -11.6880 -11.6880 -11.6807 -11.6807 -11.6497 -11.6497 -11.6449 -11.6449 -11.3569 -11.3569 -10.9379 -10.9379 -9.2479 -9.2479 -8.2370 -8.2370 -7.2064 -7.2064 -6.8523 -6.8523 -3.0687 -3.0687 0.2433 0.2433 1.0492 1.0492 4.2339 4.2339 4.5352 4.5352 4.6113 4.6113 5.0132 5.0132 6.0515 6.0515 6.1676 6.1676 7.1563 7.1563 7.4118 7.4118 7.5223 7.5223 7.9310 7.9310 7.9368 7.9368 8.0169 8.0169 8.3024 8.3024 8.4111 8.4111 8.8909 8.8909 10.5413 10.5413 11.6893 11.6893 13.4713 13.4713 14.2906 14.2906 14.5285 14.5285 14.5594 14.5595 14.7475 15.1505 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 0.0000 0.0000 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 ( 5328 PWs) bands (ev): -31.3803 -31.3803 -14.6726 -14.6726 -14.6561 -14.6561 -14.6497 -14.6497 -14.6368 -14.6368 -12.5641 -12.5641 -11.8474 -11.8474 -11.7878 -11.7878 -11.7079 -11.7079 -11.6759 -11.6759 -11.6642 -11.6642 -11.6493 -11.6493 -11.3412 -11.3412 -11.0118 -11.0118 -9.0449 -9.0449 -8.2119 -8.2119 -7.2071 -7.2071 -6.9416 -6.9416 -2.9868 -2.9868 0.4419 0.4419 0.5847 0.5847 4.2258 4.2258 4.5213 4.5213 4.6979 4.6979 4.9465 4.9465 6.0931 6.0931 6.4076 6.4076 6.8983 6.8983 7.2315 7.2315 7.4324 7.4324 7.6732 7.6732 7.8417 7.8417 7.8598 7.8598 8.1447 8.1447 8.6222 8.6222 8.8040 8.8040 10.9501 10.9501 11.9033 11.9033 13.5193 13.5193 14.0690 14.0690 14.3221 14.3221 14.6575 14.6575 14.8051 14.8051 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 0.0000 0.0000 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 0.1360 ( 5308 PWs) bands (ev): -31.3803 -31.3803 -14.6726 -14.6726 -14.6561 -14.6561 -14.6497 -14.6497 -14.6368 -14.6368 -12.5641 -12.5641 -11.8474 -11.8474 -11.7878 -11.7878 -11.7077 -11.7077 -11.6765 -11.6765 -11.6642 -11.6642 -11.6491 -11.6491 -11.3413 -11.3413 -11.0118 -11.0118 -9.0421 -9.0421 -8.2157 -8.2157 -7.2071 -7.2071 -6.9417 -6.9417 -2.9733 -2.9733 0.2026 0.2026 0.8262 0.8262 4.2318 4.2318 4.5037 4.5037 4.7398 4.7398 4.9405 4.9405 6.0925 6.0925 6.2553 6.2553 7.1042 7.1042 7.2299 7.2299 7.3841 7.3841 7.5682 7.5682 7.8521 7.8521 7.8894 7.8894 8.1450 8.1450 8.5938 8.5938 8.8522 8.8522 10.9975 10.9975 11.7925 11.7925 13.5667 13.5667 14.0254 14.0254 14.4470 14.4470 14.6692 14.6692 14.8980 14.8980 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2857-0.0000 ( 5308 PWs) bands (ev): -31.3750 -31.3750 -14.6735 -14.6735 -14.6570 -14.6570 -14.6500 -14.6500 -14.6304 -14.6304 -12.6045 -12.6045 -11.8379 -11.8379 -11.7818 -11.7818 -11.7400 -11.7400 -11.7087 -11.7087 -11.6519 -11.6519 -11.6489 -11.6489 -11.3468 -11.3468 -11.0606 -11.0606 -8.5818 -8.5818 -8.1709 -8.1709 -7.2728 -7.2728 -7.1401 -7.1401 -2.7385 -2.7385 0.1691 0.1691 0.2359 0.2359 4.2677 4.2677 4.6524 4.6524 4.9309 4.9309 5.0553 5.0553 5.7180 5.7180 6.3222 6.3222 6.7855 6.7855 6.8301 6.8301 7.0292 7.0292 7.3468 7.3468 7.5608 7.5608 7.7142 7.7142 8.2523 8.2523 8.5362 8.5362 8.9496 8.9496 11.6570 11.6570 12.4714 12.4714 13.1032 13.1032 14.0216 14.0216 14.4124 14.4124 14.5707 14.5707 15.0790 15.0790 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 0.0000 0.0000 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 0.1360 ( 5328 PWs) bands (ev): -31.3750 -31.3750 -14.6735 -14.6735 -14.6569 -14.6569 -14.6500 -14.6500 -14.6304 -14.6304 -12.6045 -12.6045 -11.8377 -11.8377 -11.7814 -11.7814 -11.7405 -11.7405 -11.7091 -11.7091 -11.6519 -11.6519 -11.6485 -11.6485 -11.3469 -11.3469 -11.0607 -11.0607 -8.5792 -8.5792 -8.1736 -8.1736 -7.2726 -7.2726 -7.1408 -7.1408 -2.7319 -2.7319 0.0703 0.0703 0.3261 0.3261 4.1242 4.1242 4.7763 4.7763 4.9584 4.9584 5.1259 5.1259 5.8788 5.8788 6.2513 6.2513 6.5599 6.5599 6.8268 6.8268 7.1222 7.1222 7.3223 7.3223 7.5649 7.5649 7.6224 7.6224 8.1075 8.1075 8.7338 8.7338 8.9917 8.9917 11.4834 11.4834 12.5669 12.5669 13.2992 13.2992 13.9771 13.9771 14.4846 14.4846 14.6498 14.6498 15.0310 15.0310 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 0.0000 0.0000 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 ( 5336 PWs) bands (ev): -31.3708 -31.3708 -14.6665 -14.6665 -14.6600 -14.6600 -14.6461 -14.6461 -14.6360 -14.6360 -12.6540 -12.6540 -11.8194 -11.8194 -11.7971 -11.7971 -11.7447 -11.7447 -11.7398 -11.7398 -11.6436 -11.6436 -11.6420 -11.6420 -11.3746 -11.3746 -11.0256 -11.0256 -8.1510 -8.1510 -8.0827 -8.0827 -7.4945 -7.4945 -7.2910 -7.2910 -2.4999 -2.4999 -0.1773 -0.1773 0.0300 0.0300 4.4800 4.4800 4.8502 4.8502 5.0596 5.0596 5.1941 5.1941 5.5004 5.5004 6.2885 6.2885 6.3520 6.3520 6.4185 6.4185 6.5212 6.5212 7.3125 7.3125 7.3860 7.3860 7.7978 7.7978 8.2734 8.2734 8.5169 8.5169 9.1111 9.1111 11.7047 11.7047 12.9780 12.9780 13.3650 13.3650 14.0288 14.0288 14.4840 14.4840 14.6471 14.6472 15.3060 15.3061 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 0.0000 0.0000 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 0.1360 ( 5317 PWs) bands (ev): -31.3708 -31.3708 -14.6664 -14.6664 -14.6601 -14.6601 -14.6461 -14.6461 -14.6360 -14.6360 -12.6540 -12.6540 -11.8193 -11.8193 -11.7966 -11.7966 -11.7451 -11.7451 -11.7403 -11.7403 -11.6440 -11.6440 -11.6414 -11.6414 -11.3746 -11.3746 -11.0257 -11.0257 -8.1520 -8.1520 -8.0808 -8.0808 -7.4937 -7.4937 -7.2928 -7.2928 -2.4975 -2.4975 -0.1307 -0.1307 -0.0239 -0.0239 4.2543 4.2543 4.9627 4.9627 5.1237 5.1237 5.3414 5.3414 5.6993 5.6993 6.0180 6.0180 6.2978 6.2978 6.4068 6.4068 6.9458 6.9458 7.2992 7.2992 7.3337 7.3337 7.5077 7.5077 7.8127 7.8127 8.8127 8.8127 9.1314 9.1314 12.0731 12.0731 12.8040 12.8040 13.4295 13.4295 14.2043 14.2043 14.4698 14.4698 14.6365 14.6365 14.8401 14.8401 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 0.0000 0.0000 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 ( 5329 PWs) bands (ev): -31.3780 -31.3780 -14.6740 -14.6740 -14.6663 -14.6663 -14.6393 -14.6393 -14.6330 -14.6330 -12.5755 -12.5755 -11.8546 -11.8546 -11.7769 -11.7769 -11.7196 -11.7196 -11.6781 -11.6781 -11.6705 -11.6705 -11.6499 -11.6499 -11.3123 -11.3123 -11.0906 -11.0906 -8.8548 -8.8548 -8.1819 -8.1819 -7.1997 -7.1997 -7.0262 -7.0262 -2.8924 -2.8924 0.3340 0.3340 0.3965 0.3965 4.0550 4.0550 4.4642 4.4642 4.9502 4.9502 5.0321 5.0321 6.2526 6.2526 6.3716 6.3716 6.7267 6.7267 6.9947 6.9947 7.3095 7.3095 7.5063 7.5063 7.9197 7.9197 7.9874 7.9874 8.0574 8.0574 8.5248 8.5248 8.6153 8.6153 11.2053 11.2053 12.2243 12.2243 13.2972 13.2972 13.7605 13.7605 14.4518 14.4518 14.6118 14.6118 15.0315 15.0315 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 0.0000 0.0000 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 0.1360 ( 5330 PWs) bands (ev): -31.3780 -31.3780 -14.6740 -14.6740 -14.6662 -14.6662 -14.6393 -14.6393 -14.6330 -14.6330 -12.5755 -12.5755 -11.8545 -11.8545 -11.7770 -11.7770 -11.7195 -11.7195 -11.6792 -11.6792 -11.6698 -11.6698 -11.6498 -11.6498 -11.3125 -11.3125 -11.0906 -11.0906 -8.8521 -8.8521 -8.1854 -8.1854 -7.1997 -7.1997 -7.0263 -7.0263 -2.8815 -2.8815 0.1209 0.1209 0.6055 0.6055 4.0426 4.0426 4.4952 4.4952 4.9558 4.9558 5.0325 5.0325 6.2532 6.2532 6.2861 6.2861 6.8340 6.8340 7.0099 7.0099 7.2620 7.2620 7.5039 7.5039 7.8690 7.8690 7.9936 7.9936 8.0215 8.0215 8.3266 8.3266 8.9138 8.9138 11.1387 11.1387 12.2128 12.2128 13.3596 13.3596 13.6398 13.6398 14.4674 14.4674 14.6504 14.6504 14.9734 14.9734 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 0.0000 0.0000 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 ( 5316 PWs) bands (ev): -31.3727 -31.3727 -14.6741 -14.6741 -14.6700 -14.6700 -14.6407 -14.6407 -14.6232 -14.6232 -12.6172 -12.6172 -11.8455 -11.8455 -11.7962 -11.7962 -11.7384 -11.7384 -11.6863 -11.6863 -11.6669 -11.6669 -11.6442 -11.6442 -11.3150 -11.3150 -11.1383 -11.1383 -8.4189 -8.4189 -8.1178 -8.1178 -7.2534 -7.2534 -7.2038 -7.2038 -2.6556 -2.6556 -0.0401 -0.0401 0.0516 0.0516 4.0671 4.0671 4.4901 4.4901 4.9799 4.9799 5.4827 5.4827 6.1298 6.1298 6.2806 6.2806 6.5314 6.5314 6.6049 6.6049 7.0127 7.0127 7.5116 7.5116 7.7416 7.7416 7.8300 7.8300 7.9405 7.9405 8.3407 8.3407 8.7146 8.7146 11.5586 11.5586 12.7011 12.7011 13.1118 13.1118 13.8705 13.8705 14.2355 14.2355 14.6530 14.6530 14.9408 14.9408 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 0.0000 0.0000 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 0.1360 ( 5335 PWs) bands (ev): -31.3727 -31.3727 -14.6742 -14.6742 -14.6699 -14.6699 -14.6407 -14.6407 -14.6232 -14.6232 -12.6171 -12.6171 -11.8453 -11.8453 -11.7964 -11.7964 -11.7387 -11.7387 -11.6868 -11.6868 -11.6664 -11.6664 -11.6441 -11.6441 -11.3150 -11.3150 -11.1384 -11.1384 -8.4165 -8.4165 -8.1203 -8.1203 -7.2535 -7.2535 -7.2040 -7.2040 -2.6505 -2.6505 -0.1063 -0.1063 0.1111 0.1111 3.9718 3.9718 4.5853 4.5853 5.0661 5.0661 5.4784 5.4784 6.1136 6.1136 6.2512 6.2512 6.4264 6.4264 6.7949 6.7949 7.0681 7.0681 7.2737 7.2737 7.6718 7.6718 7.8439 7.8439 7.9692 7.9692 8.2228 8.2228 8.9529 8.9529 11.5358 11.5358 12.6604 12.6604 13.1301 13.1301 13.7507 13.7507 14.2409 14.2409 14.7810 14.7810 14.8827 14.8827 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 0.0000 0.0000 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 ( 5340 PWs) bands (ev): -31.3685 -31.3685 -14.6735 -14.6735 -14.6658 -14.6658 -14.6434 -14.6434 -14.6228 -14.6228 -12.6664 -12.6664 -11.8280 -11.8280 -11.8062 -11.8062 -11.7693 -11.7693 -11.6882 -11.6882 -11.6629 -11.6629 -11.6352 -11.6352 -11.3628 -11.3628 -11.0855 -11.0855 -8.0834 -8.0834 -7.9345 -7.9345 -7.4349 -7.4349 -7.3625 -7.3625 -2.4292 -2.4292 -0.3969 -0.3969 -0.2080 -0.2080 4.1803 4.1803 4.7729 4.7729 4.9104 4.9104 5.6252 5.6252 5.9703 5.9703 6.0245 6.0245 6.2952 6.2952 6.6112 6.6112 6.8793 6.8793 7.4876 7.4876 7.5741 7.5741 7.6791 7.6791 8.0661 8.0661 8.1570 8.1570 8.5803 8.5803 11.8945 11.8945 12.7883 12.7883 13.3425 13.3425 14.0216 14.0216 14.3195 14.3195 14.6020 14.6020 14.7316 14.7316 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 0.0000 0.0000 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 0.1360 ( 5312 PWs) bands (ev): -31.3685 -31.3685 -14.6735 -14.6735 -14.6658 -14.6658 -14.6434 -14.6434 -14.6228 -14.6228 -12.6664 -12.6664 -11.8275 -11.8275 -11.8069 -11.8069 -11.7695 -11.7695 -11.6884 -11.6884 -11.6625 -11.6625 -11.6351 -11.6351 -11.3628 -11.3628 -11.0856 -11.0856 -8.0845 -8.0845 -7.9327 -7.9327 -7.4344 -7.4344 -7.3639 -7.3639 -2.4276 -2.4276 -0.3531 -0.3531 -0.2582 -0.2582 4.2027 4.2027 4.6085 4.6085 5.0418 5.0418 5.5982 5.5982 6.0066 6.0066 6.0750 6.0750 6.4282 6.4282 6.6121 6.6121 7.0231 7.0231 7.3436 7.3436 7.4728 7.4728 7.5798 7.5798 7.7299 7.7299 8.3322 8.3322 8.7270 8.7270 12.1006 12.1006 12.6637 12.6637 13.3590 13.3590 13.8369 13.8369 14.1863 14.1863 14.7631 14.7631 14.8467 14.8467 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 0.0000 0.0000 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 ( 5337 PWs) bands (ev): -31.3675 -31.3675 -14.6794 -14.6794 -14.6723 -14.6723 -14.6388 -14.6388 -14.6123 -14.6123 -12.6583 -12.6583 -11.8440 -11.8440 -11.8216 -11.8216 -11.7486 -11.7486 -11.6841 -11.6841 -11.6534 -11.6534 -11.6414 -11.6414 -11.3050 -11.3050 -11.2005 -11.2005 -8.0651 -8.0651 -7.9731 -7.9731 -7.4071 -7.4071 -7.1902 -7.1902 -2.4511 -2.4511 -0.5244 -0.5244 -0.3837 -0.3837 4.0451 4.0451 4.5231 4.5231 5.1242 5.1242 5.7763 5.7763 6.0120 6.0120 6.2886 6.2886 6.4357 6.4357 6.9294 6.9294 7.0148 7.0148 7.0605 7.0605 7.7314 7.7314 7.8421 7.8421 8.0160 8.0160 8.0945 8.0945 8.2586 8.2586 11.5473 11.5473 12.5831 12.5831 13.4661 13.4661 13.6392 13.6392 14.0762 14.0762 14.5618 14.5618 14.6551 14.6551 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 0.0000 0.0000 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 0.1360 ( 5333 PWs) bands (ev): -31.3675 -31.3675 -14.6795 -14.6795 -14.6722 -14.6722 -14.6388 -14.6388 -14.6123 -14.6123 -12.6583 -12.6583 -11.8446 -11.8446 -11.8211 -11.8211 -11.7493 -11.7493 -11.6833 -11.6833 -11.6534 -11.6534 -11.6413 -11.6413 -11.3051 -11.3051 -11.2005 -11.2005 -8.0648 -8.0648 -7.9735 -7.9735 -7.4074 -7.4074 -7.1900 -7.1900 -2.4490 -2.4490 -0.5314 -0.5314 -0.3808 -0.3808 4.0029 4.0029 4.5933 4.5933 5.2339 5.2339 5.7548 5.7548 5.8134 5.8134 6.1305 6.1305 6.7336 6.7336 6.9111 6.9111 6.9587 6.9587 7.2370 7.2370 7.4658 7.4658 7.7856 7.7856 7.9733 7.9733 8.1040 8.1040 8.5028 8.5028 11.6377 11.6377 12.4234 12.4234 13.2182 13.2182 13.5045 13.5045 14.1290 14.1290 14.7256 14.7256 14.9300 14.9300 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 0.0000 0.0000 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 ( 5338 PWs) bands (ev): -31.3633 -31.3633 -14.6818 -14.6818 -14.6704 -14.6704 -14.6373 -14.6373 -14.6104 -14.6104 -12.7041 -12.7041 -11.8488 -11.8488 -11.8096 -11.8096 -11.7780 -11.7780 -11.6898 -11.6898 -11.6422 -11.6422 -11.6323 -11.6323 -11.3632 -11.3632 -11.1444 -11.1444 -7.9217 -7.9217 -7.6223 -7.6223 -7.5354 -7.5354 -7.2862 -7.2862 -2.2593 -2.2593 -0.9197 -0.9197 -0.7445 -0.7445 4.1593 4.1593 4.9227 4.9227 5.1091 5.1091 5.4404 5.4404 5.7871 5.7871 6.2707 6.2707 6.5021 6.5021 6.9690 6.9690 7.2509 7.2509 7.3885 7.3885 7.4928 7.4928 7.6534 7.6534 7.8207 7.8207 7.8529 7.8529 8.0883 8.0883 11.9504 11.9504 12.4505 12.4505 13.2419 13.2419 13.4037 13.4037 13.7788 13.7788 14.6406 14.6406 14.8903 14.8903 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 0.0000 0.0000 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 0.1360 ( 5335 PWs) bands (ev): -31.3633 -31.3633 -14.6819 -14.6819 -14.6704 -14.6704 -14.6373 -14.6373 -14.6104 -14.6104 -12.7041 -12.7041 -11.8498 -11.8498 -11.8089 -11.8089 -11.7786 -11.7786 -11.6888 -11.6888 -11.6422 -11.6422 -11.6322 -11.6322 -11.3633 -11.3633 -11.1444 -11.1444 -7.9227 -7.9227 -7.6211 -7.6211 -7.5360 -7.5360 -7.2856 -7.2856 -2.2589 -2.2589 -0.8894 -0.8894 -0.7793 -0.7793 4.2704 4.2704 4.7879 4.7879 5.1720 5.1720 5.4324 5.4324 5.6216 5.6216 6.2544 6.2544 6.6547 6.6547 7.0177 7.0177 7.2392 7.2392 7.3420 7.3420 7.4426 7.4426 7.7268 7.7268 7.8244 7.8244 7.9161 7.9161 8.0570 8.0570 11.8535 11.8535 12.4143 12.4143 12.9503 12.9503 13.5014 13.5014 14.1628 14.1628 14.5999 14.5999 14.9657 14.9657 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 0.0000 0.0000 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 ( 5360 PWs) bands (ev): -31.3591 -31.3591 -14.6832 -14.6832 -14.6747 -14.6747 -14.6277 -14.6277 -14.6111 -14.6111 -12.7448 -12.7448 -11.8730 -11.8730 -11.8031 -11.8031 -11.7711 -11.7711 -11.7120 -11.7120 -11.6277 -11.6277 -11.6219 -11.6219 -11.3885 -11.3885 -11.1288 -11.1288 -7.7956 -7.7956 -7.6642 -7.6642 -7.3345 -7.3345 -7.2066 -7.2066 -2.1087 -2.1087 -1.3534 -1.3534 -1.1755 -1.1755 4.5878 4.5878 5.0661 5.0661 5.0949 5.0949 5.4751 5.4751 5.8838 5.8838 6.1218 6.1218 6.2945 6.2945 6.5332 6.5332 6.9455 6.9455 7.0337 7.0337 7.7724 7.7724 7.8364 7.8364 7.8789 7.8789 7.9326 7.9326 8.3872 8.3872 11.6582 11.6582 12.5365 12.5365 12.6352 12.6352 12.9447 12.9447 13.9893 13.9893 14.7308 14.7308 14.9342 14.9342 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 0.0000 0.0000 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 0.1360 ( 5356 PWs) bands (ev): -31.3591 -31.3591 -14.6834 -14.6834 -14.6745 -14.6745 -14.6277 -14.6277 -14.6111 -14.6111 -12.7448 -12.7448 -11.8741 -11.8741 -11.8039 -11.8039 -11.7702 -11.7702 -11.7109 -11.7109 -11.6279 -11.6279 -11.6217 -11.6217 -11.3888 -11.3888 -11.1287 -11.1287 -7.7963 -7.7963 -7.6649 -7.6649 -7.3336 -7.3336 -7.2061 -7.2061 -2.1086 -2.1086 -1.3293 -1.3293 -1.2028 -1.2028 4.7127 4.7127 5.0062 5.0062 5.2229 5.2229 5.3867 5.3867 5.7073 5.7073 6.0395 6.0395 6.1321 6.1321 6.7211 6.7211 6.9266 6.9266 7.2549 7.2549 7.7693 7.7693 7.8129 7.8129 7.8695 7.8695 7.9363 7.9363 8.3916 8.3916 11.5350 11.5350 12.4175 12.4175 12.5789 12.5789 13.3343 13.3343 14.0551 14.0551 14.4583 14.4583 15.0055 15.0055 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 0.0000 0.0000 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 9.6824 ev ! total energy = -556.58881295 Ry Harris-Foulkes estimate = -556.58881295 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.01003584 Ry hartree contribution = 176.97767094 Ry xc contribution = -128.41172688 Ry ewald contribution = -339.14472118 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file YBi2IO4.save init_run : 6.36s CPU 3.40s WALL ( 1 calls) electrons : 214.13s CPU 118.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 2.41s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 177.75s CPU 99.40s WALL ( 16 calls) sum_band : 29.54s CPU 15.71s WALL ( 16 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.30s CPU 0.15s WALL ( 17 calls) newd : 6.34s CPU 3.36s WALL ( 17 calls) mix_rho : 0.31s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.16s WALL ( 660 calls) cegterg : 174.80s CPU 97.83s WALL ( 320 calls) Called by sum_band: sum_band:bec : 5.27s CPU 2.68s WALL ( 320 calls) addusdens : 3.06s CPU 1.78s WALL ( 16 calls) Called by *egterg: h_psi : 105.01s CPU 56.67s WALL ( 1437 calls) s_psi : 7.66s CPU 4.10s WALL ( 1437 calls) g_psi : 0.05s CPU 0.04s WALL ( 1097 calls) cdiaghg : 51.85s CPU 31.22s WALL ( 1417 calls) cegterg:over : 5.75s CPU 3.17s WALL ( 1097 calls) cegterg:upda : 3.33s CPU 1.85s WALL ( 1097 calls) cegterg:last : 0.95s CPU 0.65s WALL ( 320 calls) cdiaghg:chol : 2.19s CPU 1.36s WALL ( 1417 calls) cdiaghg:inve : 1.42s CPU 0.84s WALL ( 1417 calls) cdiaghg:para : 2.76s CPU 1.75s WALL ( 2834 calls) Called by h_psi: h_psi:vloc : 91.35s CPU 49.46s WALL ( 1437 calls) h_psi:vnl : 13.54s CPU 7.15s WALL ( 1437 calls) add_vuspsi : 8.10s CPU 4.20s WALL ( 1437 calls) General routines calbec : 7.55s CPU 4.04s WALL ( 1757 calls) fft : 1.17s CPU 0.63s WALL ( 511 calls) ffts : 0.14s CPU 0.08s WALL ( 132 calls) fftw : 104.79s CPU 56.59s WALL ( 338480 calls) interpolate : 0.27s CPU 0.15s WALL ( 132 calls) Parallel routines fft_scatter : 74.68s CPU 40.27s WALL ( 339123 calls) PWSCF : 3m46.95s CPU 2m12.62s WALL This run was terminated on: 21: 2:17 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=