Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:10 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 23 6 4223 1205 184 Max 54 24 7 4232 1240 197 Sum 1941 853 241 152217 44081 6849 bravais-lattice index = 14 lattice parameter (alat) = 7.3095 a.u. unit-cell volume = 923.2210 (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 = 50.0000 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)= 7.309460 celldm(2)= 1.000000 celldm(3)= 2.364012 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 2.364012 ) 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 0.423010 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 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. # 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) Br 7.00 79.90400 Br( 1.00) Bi 15.00 208.98040 Bi( 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 0.1410032), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1410032), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1410032), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1410032), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1410032), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1410032), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1410032), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1410032), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1410032), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1410032), 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: 152217 G-vectors FFT dimensions: ( 50, 50, 120) Smooth grid: 44081 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 320, 86) NL pseudopotentials 0.42 Mb ( 160, 172) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4228) G-vector shells 0.02 Mb ( 1983) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 320, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.45 Mb ( 172, 2, 86) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 71.99419, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 8.5 secs total energy = -551.21640152 Ry Harris-Foulkes estimate = -553.75373307 Ry estimated scf accuracy < 3.18500673 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 5.0 total cpu time spent up to now is 15.2 secs total energy = -547.73038452 Ry Harris-Foulkes estimate = -556.29687808 Ry estimated scf accuracy < 30.48956053 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 5.0 total cpu time spent up to now is 22.1 secs total energy = -552.56228646 Ry Harris-Foulkes estimate = -553.53357321 Ry estimated scf accuracy < 4.39694787 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.0 secs total energy = -553.05987127 Ry Harris-Foulkes estimate = -553.09067733 Ry estimated scf accuracy < 0.23964499 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 5.0 total cpu time spent up to now is 31.5 secs total energy = -553.06950533 Ry Harris-Foulkes estimate = -553.09768874 Ry estimated scf accuracy < 0.13973709 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.4 total cpu time spent up to now is 35.0 secs total energy = -553.05801753 Ry Harris-Foulkes estimate = -553.07457450 Ry estimated scf accuracy < 0.04541373 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 4.3 total cpu time spent up to now is 40.5 secs total energy = -553.07027127 Ry Harris-Foulkes estimate = -553.07415287 Ry estimated scf accuracy < 0.01409293 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.2 total cpu time spent up to now is 43.9 secs total energy = -553.06864181 Ry Harris-Foulkes estimate = -553.07075574 Ry estimated scf accuracy < 0.00578935 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-06, avg # of iterations = 4.7 total cpu time spent up to now is 49.5 secs total energy = -553.07050485 Ry Harris-Foulkes estimate = -553.07061246 Ry estimated scf accuracy < 0.00026351 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 53.7 secs total energy = -553.07052993 Ry Harris-Foulkes estimate = -553.07054029 Ry estimated scf accuracy < 0.00003424 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 4.3 total cpu time spent up to now is 58.6 secs total energy = -553.07054002 Ry Harris-Foulkes estimate = -553.07054088 Ry estimated scf accuracy < 0.00000259 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 64.4 secs total energy = -553.07053974 Ry Harris-Foulkes estimate = -553.07054167 Ry estimated scf accuracy < 0.00000596 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 3.7 total cpu time spent up to now is 68.6 secs total energy = -553.07053988 Ry Harris-Foulkes estimate = -553.07054019 Ry estimated scf accuracy < 0.00000104 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 73.4 secs total energy = -553.07054016 Ry Harris-Foulkes estimate = -553.07054017 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 4.2 total cpu time spent up to now is 78.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5523 PWs) bands (ev): -31.2201 -31.2201 -14.4995 -14.4995 -14.4989 -14.4989 -14.4810 -14.4810 -14.4795 -14.4795 -12.4049 -12.4049 -11.6720 -11.6720 -11.6688 -11.6688 -11.5267 -11.5267 -11.5129 -11.5129 -11.4833 -11.4833 -11.4763 -11.4763 -11.2183 -11.2183 -10.7778 -10.7778 -9.1861 -9.1861 -8.1379 -8.1379 -7.0383 -7.0383 -6.7047 -6.7047 -4.9291 -4.9291 0.7314 0.7314 0.7850 0.7850 4.3674 4.3674 4.6119 4.6119 4.7334 4.7334 5.0980 5.0980 6.1865 6.1865 6.4168 6.4168 7.1390 7.1390 7.5304 7.5304 7.6999 7.6999 7.7458 7.7458 7.9860 7.9860 8.0323 8.0323 8.1158 8.1158 8.1932 8.1932 8.6171 8.6171 10.1956 10.1956 12.1723 12.1723 13.7794 13.7794 14.4077 14.4077 14.9432 14.9432 14.9738 14.9738 14.9797 14.9797 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 0.1410 ( 5515 PWs) bands (ev): -31.2201 -31.2201 -14.4997 -14.4997 -14.4987 -14.4987 -14.4812 -14.4812 -14.4792 -14.4792 -12.4050 -12.4050 -11.6725 -11.6725 -11.6683 -11.6683 -11.5235 -11.5235 -11.5162 -11.5162 -11.4821 -11.4821 -11.4775 -11.4775 -11.2188 -11.2188 -10.7777 -10.7777 -9.1793 -9.1793 -8.1484 -8.1484 -7.0384 -7.0384 -6.7047 -6.7047 -4.9187 -4.9187 0.4836 0.4836 1.0411 1.0411 4.3317 4.3317 4.6568 4.6568 4.7080 4.7080 5.1329 5.1329 6.1882 6.1882 6.3562 6.3562 7.2279 7.2279 7.5361 7.5361 7.6666 7.6666 7.7820 7.7820 8.0096 8.0096 8.0269 8.0269 8.1058 8.1058 8.1899 8.1899 8.4050 8.4050 10.4930 10.4930 11.9066 11.9066 13.8462 13.8462 14.4842 14.4842 14.7891 14.7891 14.9502 14.9502 15.0651 15.0651 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 ( 5521 PWs) bands (ev): -31.2176 -31.2176 -14.5102 -14.5102 -14.4919 -14.4919 -14.4840 -14.4840 -14.4705 -14.4705 -12.4145 -12.4145 -11.6956 -11.6956 -11.6316 -11.6316 -11.5468 -11.5468 -11.5109 -11.5109 -11.4984 -11.4984 -11.4827 -11.4827 -11.1985 -11.1985 -10.8551 -10.8551 -8.9714 -8.9714 -8.1171 -8.1171 -7.0424 -7.0424 -6.7973 -6.7973 -4.8751 -4.8751 0.5720 0.5720 0.7065 0.7065 4.3382 4.3382 4.6286 4.6286 4.8078 4.8078 5.0549 5.0549 6.2241 6.2241 6.4521 6.4521 7.0277 7.0277 7.3085 7.3085 7.4732 7.4732 7.7097 7.7097 7.8946 7.8946 7.9658 7.9658 8.0079 8.0079 8.1240 8.1240 8.7217 8.7217 10.9011 10.9011 12.1908 12.1908 13.8637 13.8637 14.3665 14.3665 14.5801 14.5801 14.8512 14.8512 15.1374 15.1374 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 0.1410 ( 5522 PWs) bands (ev): -31.2176 -31.2176 -14.5102 -14.5102 -14.4919 -14.4919 -14.4840 -14.4840 -14.4706 -14.4706 -12.4145 -12.4145 -11.6955 -11.6955 -11.6314 -11.6314 -11.5461 -11.5461 -11.5129 -11.5129 -11.4981 -11.4981 -11.4821 -11.4821 -11.1990 -11.1990 -10.8551 -10.8551 -8.9646 -8.9646 -8.1267 -8.1267 -7.0423 -7.0423 -6.7976 -6.7976 -4.8671 -4.8671 0.4356 0.4356 0.8387 0.8387 4.3431 4.3431 4.6104 4.6104 4.8376 4.8376 5.0621 5.0621 6.2304 6.2304 6.4247 6.4247 7.0929 7.0929 7.3109 7.3109 7.4573 7.4573 7.6028 7.6028 7.8983 7.8983 8.0034 8.0034 8.0189 8.0189 8.1690 8.1690 8.6258 8.6258 11.0806 11.0806 11.9780 11.9780 13.8875 13.8875 14.2953 14.2953 14.6822 14.6822 14.8946 14.8946 15.2299 15.2299 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 ( 5516 PWs) bands (ev): -31.2119 -31.2119 -14.5110 -14.5110 -14.4923 -14.4923 -14.4849 -14.4849 -14.4645 -14.4645 -12.4549 -12.4549 -11.6866 -11.6866 -11.6279 -11.6279 -11.5813 -11.5813 -11.5469 -11.5469 -11.4856 -11.4856 -11.4824 -11.4824 -11.1972 -11.1972 -10.9040 -10.9040 -8.4905 -8.4905 -8.0775 -8.0775 -7.1206 -7.1206 -7.0029 -7.0029 -4.7490 -4.7490 0.2173 0.2173 0.4798 0.4798 4.3704 4.3704 4.7591 4.7591 5.0502 5.0502 5.1724 5.1724 5.7536 5.7536 6.4484 6.4484 6.9276 6.9276 6.9767 6.9767 7.0921 7.0921 7.5222 7.5222 7.6984 7.6984 7.7234 7.7234 8.0363 8.0363 8.3383 8.3383 8.6635 8.6635 11.9107 11.9107 12.5311 12.5311 13.5093 13.5093 14.2403 14.2403 14.6688 14.6688 14.8267 14.8267 15.3842 15.3842 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 0.1410 ( 5506 PWs) bands (ev): -31.2119 -31.2119 -14.5109 -14.5109 -14.4922 -14.4922 -14.4849 -14.4849 -14.4645 -14.4645 -12.4548 -12.4548 -11.6863 -11.6863 -11.6265 -11.6265 -11.5826 -11.5826 -11.5482 -11.5482 -11.4856 -11.4856 -11.4813 -11.4813 -11.1973 -11.1973 -10.9042 -10.9042 -8.4839 -8.4839 -8.0841 -8.0841 -7.1201 -7.1201 -7.0053 -7.0053 -4.7450 -4.7450 0.2647 0.2647 0.4199 0.4199 4.2393 4.2393 4.8704 4.8704 5.0740 5.0740 5.2292 5.2292 5.9628 5.9628 6.3591 6.3591 6.6877 6.6877 6.9779 6.9779 7.2160 7.2160 7.4421 7.4421 7.7076 7.7076 7.7263 7.7263 7.9963 7.9963 8.2081 8.2081 8.8280 8.8280 11.8408 11.8408 12.6352 12.6352 13.5846 13.5846 14.1816 14.1816 14.6927 14.6927 14.8754 14.8754 15.2809 15.2809 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 ( 5518 PWs) bands (ev): -31.2073 -31.2073 -14.5030 -14.5030 -14.4952 -14.4952 -14.4816 -14.4816 -14.4711 -14.4711 -12.5063 -12.5063 -11.6694 -11.6694 -11.6442 -11.6442 -11.5858 -11.5858 -11.5795 -11.5795 -11.4775 -11.4775 -11.4749 -11.4749 -11.2208 -11.2208 -10.8651 -10.8651 -8.0602 -8.0602 -7.9654 -7.9654 -7.3669 -7.3669 -7.1596 -7.1596 -4.6428 -4.6428 -0.0556 -0.0556 0.2586 0.2586 4.5791 4.5791 4.9277 4.9277 5.1892 5.1892 5.3230 5.3230 5.6116 5.6116 6.4321 6.4321 6.5117 6.5117 6.5522 6.5522 6.6818 6.6818 7.4421 7.4421 7.5293 7.5293 7.7537 7.7537 8.1425 8.1425 8.4823 8.4823 8.6723 8.6723 11.8610 11.8610 13.1445 13.1445 13.7117 13.7117 14.4128 14.4128 14.7097 14.7097 14.8661 14.8661 15.5732 15.5733 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 0.1410 ( 5517 PWs) bands (ev): -31.2073 -31.2073 -14.5027 -14.5027 -14.4955 -14.4955 -14.4816 -14.4816 -14.4710 -14.4710 -12.5062 -12.5062 -11.6687 -11.6687 -11.6429 -11.6429 -11.5867 -11.5867 -11.5814 -11.5814 -11.4778 -11.4778 -11.4737 -11.4737 -11.2208 -11.2208 -10.8654 -10.8654 -8.0627 -8.0627 -7.9601 -7.9601 -7.3651 -7.3651 -7.1653 -7.1653 -4.6402 -4.6402 -0.0068 -0.0068 0.1990 0.1990 4.3566 4.3566 5.0632 5.0632 5.2520 5.2520 5.4662 5.4662 5.8172 5.8172 6.1631 6.1631 6.4383 6.4383 6.5505 6.5505 7.0782 7.0782 7.3602 7.3602 7.4667 7.4667 7.5865 7.5865 8.0082 8.0082 8.1353 8.1353 8.9756 8.9756 12.2579 12.2579 12.9774 12.9774 13.8204 13.8204 14.3833 14.3833 14.6311 14.6311 14.8766 14.8766 15.1209 15.1209 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 ( 5513 PWs) bands (ev): -31.2151 -31.2151 -14.5117 -14.5117 -14.5023 -14.5023 -14.4730 -14.4730 -14.4669 -14.4669 -12.4254 -12.4254 -11.7038 -11.7038 -11.6206 -11.6206 -11.5603 -11.5603 -11.5127 -11.5127 -11.5062 -11.5062 -11.4833 -11.4833 -11.1661 -11.1661 -10.9363 -10.9363 -8.7748 -8.7748 -8.0865 -8.0865 -7.0380 -7.0380 -6.8844 -6.8844 -4.8243 -4.8243 0.4025 0.4025 0.5892 0.5892 4.1596 4.1596 4.5618 4.5618 5.0559 5.0559 5.1498 5.1498 6.3883 6.3883 6.3920 6.3920 6.8861 6.8861 7.0318 7.0318 7.4193 7.4193 7.4610 7.4610 7.6953 7.6953 8.0561 8.0561 8.1637 8.1637 8.2189 8.2189 8.6711 8.6711 11.2516 11.2516 12.4000 12.4000 13.6474 13.6474 14.1292 14.1292 14.6794 14.6794 14.8819 14.8819 15.2069 15.2069 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 0.1410 ( 5519 PWs) bands (ev): -31.2151 -31.2151 -14.5118 -14.5118 -14.5022 -14.5022 -14.4731 -14.4731 -14.4670 -14.4670 -12.4253 -12.4253 -11.7035 -11.7035 -11.6209 -11.6209 -11.5600 -11.5600 -11.5163 -11.5163 -11.5035 -11.5035 -11.4828 -11.4828 -11.1665 -11.1665 -10.9363 -10.9363 -8.7681 -8.7681 -8.0954 -8.0954 -7.0379 -7.0379 -6.8846 -6.8846 -4.8186 -4.8186 0.3428 0.3428 0.6407 0.6407 4.1535 4.1535 4.5808 4.5808 5.0613 5.0613 5.1549 5.1549 6.3925 6.3925 6.4358 6.4358 6.8426 6.8426 7.0874 7.0874 7.2861 7.2861 7.5280 7.5280 7.7313 7.7313 8.0299 8.0299 8.0909 8.0909 8.1764 8.1764 8.7483 8.7483 11.3458 11.3458 12.2935 12.2935 13.6674 13.6674 13.9800 13.9800 14.6827 14.6827 14.8761 14.8761 15.1881 15.1881 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 ( 5503 PWs) bands (ev): -31.2094 -31.2094 -14.5112 -14.5112 -14.5067 -14.5067 -14.4750 -14.4750 -14.4567 -14.4567 -12.4673 -12.4673 -11.6949 -11.6949 -11.6433 -11.6433 -11.5802 -11.5802 -11.5224 -11.5224 -11.5027 -11.5027 -11.4772 -11.4772 -11.1635 -11.1635 -10.9830 -10.9830 -8.3239 -8.3239 -8.0218 -8.0218 -7.1113 -7.1113 -7.0591 -7.0591 -4.7062 -4.7062 0.0218 0.0218 0.2810 0.2810 4.1451 4.1451 4.5830 4.5830 5.0720 5.0720 5.6132 5.6132 6.1812 6.1812 6.4199 6.4199 6.6745 6.6745 6.7485 6.7485 7.0821 7.0821 7.4124 7.4124 7.6810 7.6810 7.9169 7.9169 8.0011 8.0011 8.4070 8.4070 8.5110 8.5110 11.7783 11.7783 12.8043 12.8043 13.5248 13.5248 14.1930 14.1930 14.5165 14.5165 14.9096 14.9096 15.1610 15.1610 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 0.1410 ( 5501 PWs) bands (ev): -31.2094 -31.2094 -14.5115 -14.5115 -14.5064 -14.5064 -14.4750 -14.4750 -14.4567 -14.4567 -12.4672 -12.4672 -11.6943 -11.6943 -11.6438 -11.6438 -11.5810 -11.5810 -11.5239 -11.5239 -11.5008 -11.5008 -11.4769 -11.4769 -11.1637 -11.1637 -10.9831 -10.9831 -8.3179 -8.3179 -8.0280 -8.0280 -7.1120 -7.1120 -7.0594 -7.0594 -4.7038 -4.7038 0.0737 0.0737 0.2191 0.2191 4.0813 4.0813 4.6376 4.6376 5.1941 5.1941 5.5778 5.5778 6.1667 6.1667 6.3777 6.3777 6.5734 6.5734 6.9463 6.9463 7.1024 7.1024 7.3350 7.3350 7.6920 7.6920 7.8453 7.8453 8.0007 8.0007 8.1262 8.1262 8.7954 8.7954 11.8382 11.8382 12.8650 12.8650 13.4338 13.4338 13.9768 13.9768 14.4740 14.4740 15.0298 15.0298 15.1138 15.1138 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 ( 5509 PWs) bands (ev): -31.2048 -31.2048 -14.5100 -14.5100 -14.5025 -14.5025 -14.4788 -14.4788 -14.4563 -14.4563 -12.5184 -12.5184 -11.6780 -11.6780 -11.6523 -11.6523 -11.6139 -11.6139 -11.5249 -11.5249 -11.4988 -11.4988 -11.4678 -11.4678 -11.2086 -11.2086 -10.9253 -10.9253 -7.9891 -7.9891 -7.8152 -7.8152 -7.3041 -7.3041 -7.2334 -7.2334 -4.6072 -4.6072 -0.2728 -0.2728 0.0032 0.0032 4.2404 4.2404 4.8838 4.8838 5.0072 5.0072 5.7353 5.7353 6.1290 6.1290 6.1566 6.1566 6.4443 6.4443 6.7689 6.7689 6.9994 6.9994 7.5394 7.5394 7.6244 7.6244 7.7613 7.7613 7.8435 7.8435 8.2441 8.2441 8.3992 8.3992 12.0874 12.0874 12.9728 12.9728 13.7130 13.7130 14.3745 14.3745 14.6397 14.6397 14.9155 14.9155 15.0646 15.0646 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 0.1410 ( 5505 PWs) bands (ev): -31.2048 -31.2048 -14.5101 -14.5101 -14.5023 -14.5023 -14.4789 -14.4789 -14.4563 -14.4563 -12.5184 -12.5184 -11.6763 -11.6763 -11.6541 -11.6541 -11.6147 -11.6147 -11.5255 -11.5255 -11.4972 -11.4972 -11.4676 -11.4676 -11.2087 -11.2087 -10.9255 -10.9255 -7.9917 -7.9917 -7.8103 -7.8103 -7.3029 -7.3029 -7.2375 -7.2375 -4.6057 -4.6057 -0.2194 -0.2194 -0.0605 -0.0605 4.2899 4.2899 4.6988 4.6988 5.1759 5.1759 5.6863 5.6863 6.1280 6.1280 6.2074 6.2074 6.5789 6.5789 6.7598 6.7598 7.1324 7.1324 7.3377 7.3377 7.6239 7.6239 7.7230 7.7230 7.8366 7.8366 7.9123 7.9123 8.6454 8.6454 12.3275 12.3275 12.8938 12.8938 13.7147 13.7147 14.1216 14.1216 14.5148 14.5148 15.0135 15.0135 15.1385 15.1385 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 ( 5512 PWs) bands (ev): -31.2037 -31.2037 -14.5164 -14.5164 -14.5097 -14.5097 -14.4735 -14.4735 -14.4450 -14.4450 -12.5090 -12.5090 -11.6932 -11.6932 -11.6710 -11.6710 -11.5913 -11.5913 -11.5223 -11.5223 -11.4876 -11.4876 -11.4746 -11.4746 -11.1512 -11.1512 -11.0427 -11.0427 -7.9624 -7.9624 -7.8689 -7.8689 -7.2801 -7.2801 -7.0401 -7.0401 -4.6074 -4.6074 -0.4337 -0.4337 -0.1853 -0.1853 4.0785 4.0785 4.6229 4.6229 5.1941 5.1941 5.8955 5.8955 6.1308 6.1308 6.3883 6.3883 6.5888 6.5888 6.9543 6.9543 7.1151 7.1151 7.1430 7.1430 7.4867 7.4867 7.9993 7.9993 8.1289 8.1289 8.2051 8.2051 8.2636 8.2636 11.8286 11.8286 12.8902 12.8902 13.7572 13.7572 14.0419 14.0419 14.3831 14.3831 14.8236 14.8236 15.1503 15.1503 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 0.1410 ( 5514 PWs) bands (ev): -31.2037 -31.2037 -14.5168 -14.5168 -14.5093 -14.5093 -14.4735 -14.4735 -14.4450 -14.4450 -12.5090 -12.5090 -11.6948 -11.6948 -11.6696 -11.6696 -11.5936 -11.5936 -11.5197 -11.5197 -11.4876 -11.4876 -11.4744 -11.4744 -11.1515 -11.1515 -11.0428 -11.0428 -7.9621 -7.9621 -7.8692 -7.8692 -7.2808 -7.2808 -7.0395 -7.0395 -4.6073 -4.6073 -0.3781 -0.3781 -0.2483 -0.2483 4.0992 4.0992 4.6262 4.6262 5.3431 5.3431 5.8529 5.8529 5.8856 5.8856 6.1837 6.1837 6.9201 6.9201 6.9905 6.9905 7.1117 7.1117 7.3074 7.3074 7.4981 7.4981 7.6045 7.6045 8.1520 8.1520 8.2689 8.2689 8.3750 8.3750 11.9438 11.9438 12.7969 12.7969 13.6111 13.6111 13.8213 13.8213 14.3847 14.3847 15.0234 15.0234 15.1910 15.1910 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 ( 5517 PWs) bands (ev): -31.1992 -31.1992 -14.5190 -14.5190 -14.5074 -14.5074 -14.4724 -14.4724 -14.4431 -14.4431 -12.5565 -12.5565 -11.6981 -11.6981 -11.6577 -11.6577 -11.6236 -11.6236 -11.5288 -11.5288 -11.4761 -11.4761 -11.4652 -11.4652 -11.2072 -11.2072 -10.9828 -10.9828 -7.8179 -7.8179 -7.4982 -7.4982 -7.4124 -7.4124 -7.1487 -7.1487 -4.5254 -4.5254 -0.7996 -0.7996 -0.5679 -0.5679 4.1929 4.1929 5.0333 5.0333 5.1795 5.1795 5.5483 5.5483 5.9009 5.9009 6.4268 6.4268 6.6429 6.6429 6.9616 6.9616 7.3429 7.3429 7.4775 7.4775 7.5155 7.5155 7.6033 7.6033 7.8200 7.8200 8.0385 8.0385 8.2100 8.2100 12.2908 12.2908 12.7803 12.7803 13.6326 13.6326 13.9045 13.9045 13.9743 13.9743 15.0431 15.0431 15.3238 15.3238 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 0.1410 ( 5514 PWs) bands (ev): -31.1992 -31.1992 -14.5194 -14.5194 -14.5071 -14.5071 -14.4725 -14.4725 -14.4431 -14.4431 -12.5564 -12.5564 -11.7011 -11.7011 -11.6555 -11.6555 -11.6254 -11.6254 -11.5256 -11.5256 -11.4763 -11.4763 -11.4650 -11.4650 -11.2078 -11.2078 -10.9828 -10.9828 -7.8204 -7.8204 -7.4952 -7.4952 -7.4142 -7.4142 -7.1473 -7.1473 -4.5255 -4.5255 -0.7469 -0.7469 -0.6287 -0.6287 4.3295 4.3295 4.8888 4.8888 5.2850 5.2850 5.5210 5.5210 5.6975 5.6975 6.3107 6.3107 6.8205 6.8205 7.1610 7.1610 7.3386 7.3386 7.4513 7.4513 7.5055 7.5055 7.5830 7.5830 7.7943 7.7943 8.0404 8.0404 8.1973 8.1973 12.2165 12.2165 12.7749 12.7749 13.4067 13.4067 13.8665 13.8665 14.4791 14.4791 15.0095 15.0095 15.2445 15.2445 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 ( 5544 PWs) bands (ev): -31.1946 -31.1946 -14.5206 -14.5206 -14.5122 -14.5122 -14.4623 -14.4623 -14.4441 -14.4441 -12.5983 -12.5983 -11.7244 -11.7244 -11.6501 -11.6501 -11.6162 -11.6162 -11.5531 -11.5531 -11.4606 -11.4606 -11.4550 -11.4550 -11.2303 -11.2303 -10.9651 -10.9651 -7.6843 -7.6843 -7.5454 -7.5454 -7.2006 -7.2006 -7.0687 -7.0687 -4.4582 -4.4582 -1.2409 -1.2409 -1.0233 -1.0233 4.6215 4.6215 5.1573 5.1573 5.1696 5.1696 5.5526 5.5526 5.9774 5.9774 6.2411 6.2411 6.3980 6.3980 6.7170 6.7170 6.9389 6.9389 7.1760 7.1760 7.4957 7.4957 7.9551 7.9551 8.0784 8.0784 8.0896 8.0896 8.5733 8.5733 12.0577 12.0577 13.0037 13.0037 13.2232 13.2232 13.2319 13.2319 14.3553 14.3553 15.0837 15.0837 15.2539 15.2539 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 0.1410 ( 5506 PWs) bands (ev): -31.1946 -31.1946 -14.5213 -14.5213 -14.5113 -14.5113 -14.4622 -14.4622 -14.4441 -14.4441 -12.5982 -12.5982 -11.7277 -11.7277 -11.6523 -11.6523 -11.6134 -11.6134 -11.5491 -11.5491 -11.4612 -11.4612 -11.4543 -11.4543 -11.2314 -11.2314 -10.9649 -10.9649 -7.6860 -7.6860 -7.5468 -7.5468 -7.1985 -7.1985 -7.0675 -7.0675 -4.4583 -4.4583 -1.1954 -1.1954 -1.0751 -1.0751 4.7674 4.7674 5.0898 5.0898 5.3047 5.3047 5.4542 5.4542 5.8192 5.8192 6.1316 6.1316 6.2979 6.2979 6.8657 6.8657 7.0750 7.0750 7.1952 7.1952 7.4515 7.4515 7.9523 7.9523 8.0746 8.0746 8.0938 8.0938 8.5777 8.5777 11.9984 11.9984 12.9224 12.9224 13.0584 13.0584 13.7550 13.7550 14.3705 14.3705 14.8298 14.8298 15.3086 15.3086 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 9.7445 ev ! total energy = -553.07054018 Ry Harris-Foulkes estimate = -553.07054018 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.66451908 Ry hartree contribution = 152.70444689 Ry xc contribution = -121.34399189 Ry ewald contribution = -367.76647609 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file YBi2BrO4.save init_run : 1.82s CPU 1.95s WALL ( 1 calls) electrons : 70.65s CPU 73.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.26s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 59.30s CPU 60.10s WALL ( 15 calls) sum_band : 9.24s CPU 10.39s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 1.98s CPU 3.25s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 620 calls) cegterg : 57.40s CPU 58.08s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 300 calls) addusdens : 1.41s CPU 2.45s WALL ( 15 calls) Called by *egterg: h_psi : 31.72s CPU 32.17s WALL ( 1418 calls) s_psi : 2.26s CPU 2.19s WALL ( 1418 calls) g_psi : 0.08s CPU 0.08s WALL ( 1098 calls) cdiaghg : 17.06s CPU 17.26s WALL ( 1398 calls) cegterg:over : 2.52s CPU 2.53s WALL ( 1098 calls) cegterg:upda : 2.16s CPU 2.18s WALL ( 1098 calls) cegterg:last : 0.70s CPU 0.69s WALL ( 300 calls) cdiaghg:chol : 0.97s CPU 1.02s WALL ( 1398 calls) cdiaghg:inve : 0.72s CPU 0.70s WALL ( 1398 calls) cdiaghg:para : 1.27s CPU 1.29s WALL ( 2796 calls) Called by h_psi: h_psi:vloc : 26.60s CPU 27.01s WALL ( 1418 calls) h_psi:vnl : 4.97s CPU 5.03s WALL ( 1418 calls) add_vuspsi : 2.50s CPU 2.51s WALL ( 1418 calls) General routines calbec : 3.40s CPU 3.43s WALL ( 1718 calls) fft : 0.29s CPU 0.31s WALL ( 480 calls) ffts : 0.04s CPU 0.02s WALL ( 124 calls) fftw : 28.68s CPU 29.30s WALL ( 327264 calls) interpolate : 0.08s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 10.46s CPU 10.74s WALL ( 327868 calls) PWSCF : 1m16.71s CPU 1m21.26s WALL This run was terminated on: 14:24:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=