Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:46: 5 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 72 processors 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 30 13 3 3544 1019 147 Max 31 14 4 3560 1048 168 Sum 2161 949 277 255841 74265 11371 bravais-lattice index = 14 lattice parameter (alat) = 7.7082 a.u. unit-cell volume = 1551.0413 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 7.708192 celldm(2)= 1.000000 celldm(3)= 3.386614 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 3.386614 ) 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 0.295280 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 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 0.0984267), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.0984267), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.0984267), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.0984267), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.0984267), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.0984267), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.0984267), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.0984267), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.0984267), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.0984267), 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: 255841 G-vectors FFT dimensions: ( 54, 54, 180) Smooth grid: 74265 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 264, 106) NL pseudopotentials 0.60 Mb ( 132, 300) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3556) G-vector shells 0.01 Mb ( 1728) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 264, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.97 Mb ( 300, 2, 106) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 87.98296, renormalised to 88.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 17.0 secs total energy = -631.07009210 Ry Harris-Foulkes estimate = -632.46976661 Ry estimated scf accuracy < 1.74054010 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 5.5 total cpu time spent up to now is 28.8 secs total energy = -619.21370745 Ry Harris-Foulkes estimate = -637.39799192 Ry estimated scf accuracy < 183.16270974 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 5.2 total cpu time spent up to now is 40.5 secs total energy = -632.06108951 Ry Harris-Foulkes estimate = -632.48631456 Ry estimated scf accuracy < 2.08414390 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 2.4 total cpu time spent up to now is 47.3 secs total energy = -632.19272075 Ry Harris-Foulkes estimate = -632.23079152 Ry estimated scf accuracy < 0.55519892 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 53.6 secs total energy = -632.15806784 Ry Harris-Foulkes estimate = -632.20189166 Ry estimated scf accuracy < 0.49315840 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -632.14243310 Ry Harris-Foulkes estimate = -632.16384319 Ry estimated scf accuracy < 0.28643635 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 5.0 total cpu time spent up to now is 67.8 secs total energy = -632.11149151 Ry Harris-Foulkes estimate = -632.14462564 Ry estimated scf accuracy < 0.19581650 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 5.0 total cpu time spent up to now is 75.8 secs total energy = -632.10520693 Ry Harris-Foulkes estimate = -632.11760785 Ry estimated scf accuracy < 0.05875727 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 4.5 total cpu time spent up to now is 83.7 secs total energy = -632.10522155 Ry Harris-Foulkes estimate = -632.10822880 Ry estimated scf accuracy < 0.01317389 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.50E-05, avg # of iterations = 6.0 total cpu time spent up to now is 92.7 secs total energy = -632.10535645 Ry Harris-Foulkes estimate = -632.10607017 Ry estimated scf accuracy < 0.00244945 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.78E-06, avg # of iterations = 5.8 total cpu time spent up to now is 102.1 secs total energy = -632.10556866 Ry Harris-Foulkes estimate = -632.10561555 Ry estimated scf accuracy < 0.00012731 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 109.9 secs total energy = -632.10559495 Ry Harris-Foulkes estimate = -632.10559536 Ry estimated scf accuracy < 0.00000092 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.8 total cpu time spent up to now is 119.1 secs total energy = -632.10559555 Ry Harris-Foulkes estimate = -632.10559562 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -632.10559559 Ry Harris-Foulkes estimate = -632.10559560 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 133.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9323 PWs) bands (ev): -26.3428 -26.3428 -26.2967 -26.2967 -17.2634 -17.2634 -17.2629 -17.2629 -17.1989 -17.1989 -17.1981 -17.1981 -15.6612 -15.6612 -15.2614 -15.2614 -14.3031 -14.3031 -14.3029 -14.3029 -14.2365 -14.2365 -14.2353 -14.2353 -14.2208 -14.2208 -14.2169 -14.2169 -9.0924 -9.0924 -9.0797 -9.0797 -8.0315 -8.0315 -7.9730 -7.9730 -7.9022 -7.9022 -7.8971 -7.8971 -6.5209 -6.5209 -6.2151 -6.2151 -4.1347 -4.1347 -4.0730 -4.0730 -1.1287 -1.1287 -0.8127 -0.8127 2.4619 2.4619 2.4962 2.4962 2.4977 2.4977 2.8036 2.8036 2.8811 2.8811 3.5636 3.5636 3.6235 3.6235 3.6978 3.6978 3.7446 3.7446 4.0887 4.0887 4.3742 4.3742 4.7778 4.7778 6.0968 6.0968 6.1569 6.1569 6.4788 6.4788 6.5365 6.5365 6.5488 6.5488 6.6080 6.6080 9.9254 9.9254 10.0147 10.0147 11.1514 11.1514 11.3933 11.3933 11.7008 11.7008 11.7850 11.7850 11.9141 11.9141 12.2464 12.2464 12.4579 12.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9319 PWs) bands (ev): -26.3428 -26.3428 -26.2967 -26.2967 -17.2634 -17.2634 -17.2629 -17.2629 -17.1990 -17.1990 -17.1981 -17.1981 -15.6611 -15.6611 -15.2614 -15.2614 -14.3030 -14.3030 -14.3029 -14.3029 -14.2364 -14.2364 -14.2353 -14.2353 -14.2209 -14.2209 -14.2168 -14.2168 -9.0924 -9.0924 -9.0798 -9.0798 -8.0315 -8.0315 -7.9734 -7.9734 -7.9022 -7.9022 -7.8965 -7.8965 -6.5223 -6.5223 -6.2135 -6.2135 -4.1508 -4.1508 -4.0571 -4.0571 -1.1145 -1.1145 -0.8279 -0.8279 2.3351 2.3351 2.4962 2.4962 2.4977 2.4977 2.8036 2.8036 3.1140 3.1140 3.5675 3.5675 3.6224 3.6224 3.6882 3.6882 3.7397 3.7397 4.0933 4.0933 4.3702 4.3702 4.5934 4.5934 6.0007 6.0007 6.3775 6.3775 6.4905 6.4905 6.5284 6.5284 6.5597 6.5597 6.5976 6.5976 9.8761 9.8761 9.9603 9.9603 11.2325 11.2325 11.3160 11.3160 11.4703 11.4703 11.6014 11.6014 12.3135 12.3136 12.3856 12.3856 12.3878 12.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9265 PWs) bands (ev): -26.3375 -26.3375 -26.2959 -26.2959 -17.2628 -17.2628 -17.2624 -17.2624 -17.1984 -17.1984 -17.1976 -17.1976 -15.6525 -15.6525 -15.2936 -15.2936 -14.3019 -14.3019 -14.3017 -14.3017 -14.2346 -14.2346 -14.2334 -14.2334 -14.2214 -14.2214 -14.2178 -14.2178 -9.1329 -9.1329 -9.0484 -9.0484 -8.0581 -8.0581 -7.9966 -7.9966 -7.9328 -7.9328 -7.8420 -7.8420 -6.3801 -6.3801 -6.0787 -6.0787 -4.1352 -4.1352 -4.0680 -4.0680 -1.4725 -1.4725 -1.1732 -1.1732 2.4718 2.4718 2.5383 2.5383 2.5686 2.5686 2.8194 2.8194 2.9851 2.9851 3.5166 3.5166 3.5866 3.5866 3.8849 3.8849 3.9546 3.9546 4.2658 4.2658 4.6064 4.6064 4.9485 4.9485 5.8233 5.8233 5.8591 5.8591 6.4318 6.4318 6.4939 6.4939 6.5275 6.5275 6.6146 6.6146 9.5083 9.5083 9.6786 9.6786 10.9179 10.9179 11.1714 11.1714 11.4207 11.4207 11.4638 11.4638 11.7277 11.7277 12.2402 12.2402 12.5575 12.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9278 PWs) bands (ev): -26.3375 -26.3375 -26.2959 -26.2959 -17.2629 -17.2629 -17.2624 -17.2624 -17.1984 -17.1984 -17.1976 -17.1976 -15.6525 -15.6525 -15.2936 -15.2936 -14.3019 -14.3019 -14.3018 -14.3018 -14.2347 -14.2347 -14.2334 -14.2334 -14.2214 -14.2214 -14.2178 -14.2178 -9.1329 -9.1329 -9.0484 -9.0484 -8.0582 -8.0582 -7.9965 -7.9965 -7.9329 -7.9329 -7.8418 -7.8418 -6.3805 -6.3805 -6.0783 -6.0783 -4.1423 -4.1423 -4.0610 -4.0610 -1.4632 -1.4632 -1.1828 -1.1828 2.3925 2.3925 2.5383 2.5383 2.5531 2.5531 2.8216 2.8216 3.1814 3.1814 3.5131 3.5131 3.5592 3.5592 3.8853 3.8853 3.9301 3.9301 4.2673 4.2673 4.5997 4.5997 4.8224 4.8224 5.7157 5.7157 6.0683 6.0683 6.4494 6.4494 6.4967 6.4967 6.5296 6.5296 6.5979 6.5979 9.4802 9.4802 9.6720 9.6720 10.8540 10.8540 11.1207 11.1207 11.4039 11.4039 11.4494 11.4494 11.7617 11.7617 12.1477 12.1477 12.6761 12.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9255 PWs) bands (ev): -26.3242 -26.3242 -26.2953 -26.2953 -17.2618 -17.2618 -17.2614 -17.2614 -17.1972 -17.1972 -17.1965 -17.1965 -15.6227 -15.6227 -15.3764 -15.3764 -14.3001 -14.3001 -14.3000 -14.3000 -14.2303 -14.2303 -14.2292 -14.2292 -14.2223 -14.2223 -14.2199 -14.2199 -9.1528 -9.1528 -9.0473 -9.0473 -8.0905 -8.0905 -8.0096 -8.0096 -7.9405 -7.9405 -7.8536 -7.8536 -5.9674 -5.9674 -5.6843 -5.6843 -4.2080 -4.2080 -4.1561 -4.1561 -2.1465 -2.1465 -1.9136 -1.9136 2.5528 2.5528 2.6575 2.6575 2.7220 2.7220 2.8306 2.8306 3.2271 3.2271 3.3335 3.3335 3.5574 3.5574 4.2315 4.2315 4.4573 4.4573 4.7138 4.7138 5.0918 5.0918 5.2526 5.2526 5.4084 5.4084 5.5431 5.5431 6.2859 6.2859 6.3786 6.3786 6.4107 6.4107 6.6590 6.6590 8.4416 8.4416 8.7118 8.7118 9.8069 9.8069 9.9966 9.9966 10.6787 10.6787 10.7402 10.7402 12.3664 12.3664 12.4806 12.4806 13.1041 13.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9243 PWs) bands (ev): -26.3242 -26.3242 -26.2953 -26.2953 -17.2618 -17.2618 -17.2614 -17.2614 -17.1971 -17.1971 -17.1965 -17.1965 -15.6227 -15.6227 -15.3764 -15.3764 -14.3001 -14.3001 -14.3000 -14.3000 -14.2303 -14.2303 -14.2292 -14.2292 -14.2222 -14.2222 -14.2199 -14.2199 -9.1528 -9.1528 -9.0473 -9.0473 -8.0906 -8.0906 -8.0096 -8.0096 -7.9405 -7.9405 -7.8535 -7.8535 -5.9663 -5.9663 -5.6858 -5.6858 -4.2072 -4.2072 -4.1563 -4.1563 -2.1458 -2.1458 -1.9145 -1.9145 2.5251 2.5251 2.6575 2.6575 2.7192 2.7192 2.8386 2.8386 3.3000 3.3000 3.3434 3.3434 3.5098 3.5098 4.2317 4.2317 4.4430 4.4430 4.7193 4.7193 5.0221 5.0221 5.2035 5.2035 5.5137 5.5137 5.5929 5.5929 6.2792 6.2792 6.3752 6.3752 6.4140 6.4140 6.6223 6.6223 8.4426 8.4426 8.7191 8.7191 9.8167 9.8167 9.9989 9.9989 10.6340 10.6340 10.6893 10.6893 12.3661 12.3661 12.4973 12.4973 13.0985 13.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9268 PWs) bands (ev): -26.3094 -26.3094 -26.2991 -26.2991 -17.2610 -17.2610 -17.2609 -17.2609 -17.1961 -17.1961 -17.1958 -17.1958 -15.5646 -15.5646 -15.4773 -15.4773 -14.2992 -14.2992 -14.2992 -14.2992 -14.2267 -14.2267 -14.2263 -14.2263 -14.2219 -14.2219 -14.2213 -14.2213 -9.1304 -9.1304 -9.0833 -9.0833 -8.0627 -8.0627 -8.0116 -8.0116 -7.9566 -7.9566 -7.9205 -7.9205 -5.3339 -5.3339 -5.0988 -5.0988 -4.6296 -4.6296 -4.4986 -4.4986 -2.5434 -2.5434 -2.4608 -2.4608 2.6782 2.6782 2.7823 2.7823 2.8468 2.8468 2.9057 2.9057 3.0822 3.0822 3.1423 3.1423 3.9060 3.9060 4.3860 4.3860 4.6778 4.6778 4.8931 4.8931 5.2562 5.2562 5.4154 5.4154 5.8324 5.8324 6.0883 6.0883 6.1245 6.1245 6.1740 6.1740 6.3164 6.3164 6.7760 6.7760 7.3663 7.3663 7.6768 7.6768 8.7770 8.7770 8.8901 8.8901 10.4439 10.4439 10.4549 10.4549 12.4739 12.4739 12.5690 12.5690 12.8517 12.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9260 PWs) bands (ev): -26.3094 -26.3094 -26.2991 -26.2991 -17.2610 -17.2610 -17.2609 -17.2609 -17.1961 -17.1961 -17.1958 -17.1958 -15.5646 -15.5646 -15.4773 -15.4773 -14.2992 -14.2992 -14.2992 -14.2992 -14.2266 -14.2266 -14.2263 -14.2263 -14.2220 -14.2220 -14.2213 -14.2213 -9.1304 -9.1304 -9.0833 -9.0833 -8.0627 -8.0627 -8.0116 -8.0116 -7.9566 -7.9566 -7.9205 -7.9205 -5.3324 -5.3324 -5.1008 -5.1008 -4.6302 -4.6302 -4.4975 -4.4975 -2.5458 -2.5458 -2.4579 -2.4579 2.6745 2.6745 2.7895 2.7895 2.8473 2.8473 2.9053 2.9053 3.0817 3.0817 3.1349 3.1349 3.8912 3.8912 4.3567 4.3567 4.6898 4.6898 4.9695 4.9695 5.2671 5.2671 5.4138 5.4138 5.8178 5.8178 6.0569 6.0569 6.1223 6.1223 6.1785 6.1785 6.3200 6.3200 6.7562 6.7562 7.3727 7.3727 7.6769 7.6769 8.7815 8.7815 8.8912 8.8912 10.4151 10.4151 10.4265 10.4265 12.4843 12.4843 12.5287 12.5287 12.8871 12.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9284 PWs) bands (ev): -26.3324 -26.3324 -26.2949 -26.2949 -17.2625 -17.2625 -17.2620 -17.2620 -17.1980 -17.1980 -17.1972 -17.1972 -15.6455 -15.6455 -15.3232 -15.3232 -14.3012 -14.3012 -14.3010 -14.3010 -14.2331 -14.2331 -14.2319 -14.2319 -14.2220 -14.2220 -14.2188 -14.2188 -9.1536 -9.1536 -9.0366 -9.0366 -8.0873 -8.0873 -7.9926 -7.9926 -7.9519 -7.9519 -7.8183 -7.8183 -6.2419 -6.2419 -5.9461 -5.9461 -4.1393 -4.1393 -4.0729 -4.0729 -1.6775 -1.6775 -1.3956 -1.3956 2.4347 2.4347 2.5772 2.5772 2.6880 2.6880 2.8501 2.8501 2.9667 2.9667 3.3423 3.3423 3.5458 3.5458 3.5885 3.5885 3.6707 3.6707 4.5504 4.5504 5.2574 5.2574 5.4700 5.4700 5.7100 5.7100 5.7296 5.7296 6.2463 6.2463 6.3430 6.3430 6.4644 6.4644 6.6427 6.6427 8.7939 8.7939 9.0352 9.0352 10.6258 10.6258 10.7813 10.7813 11.4639 11.4639 11.6191 11.6191 12.1791 12.1791 12.6636 12.6636 12.7699 12.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9271 PWs) bands (ev): -26.3324 -26.3324 -26.2949 -26.2949 -17.2625 -17.2625 -17.2620 -17.2620 -17.1979 -17.1979 -17.1972 -17.1972 -15.6455 -15.6455 -15.3232 -15.3232 -14.3011 -14.3011 -14.3010 -14.3010 -14.2331 -14.2331 -14.2319 -14.2319 -14.2220 -14.2220 -14.2188 -14.2188 -9.1536 -9.1536 -9.0366 -9.0366 -8.0874 -8.0874 -7.9925 -7.9925 -7.9520 -7.9520 -7.8183 -7.8183 -6.2417 -6.2417 -5.9464 -5.9464 -4.1409 -4.1409 -4.0712 -4.0712 -1.6720 -1.6720 -1.4012 -1.4012 2.4106 2.4106 2.5254 2.5254 2.6881 2.6881 2.8496 2.8496 3.1089 3.1089 3.3129 3.3129 3.5495 3.5495 3.6117 3.6117 3.6586 3.6586 4.4866 4.4866 5.2071 5.2071 5.4242 5.4242 5.6379 5.6379 5.9394 5.9394 6.2644 6.2644 6.3251 6.3251 6.4576 6.4576 6.6333 6.6333 8.7949 8.7949 9.0357 9.0357 10.5628 10.5628 10.7316 10.7316 11.4538 11.4538 11.6029 11.6029 12.1864 12.1864 12.7149 12.7149 12.8261 12.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9269 PWs) bands (ev): -26.3198 -26.3198 -26.2938 -26.2938 -17.2616 -17.2616 -17.2613 -17.2613 -17.1968 -17.1968 -17.1962 -17.1962 -15.6205 -15.6205 -15.3992 -15.3992 -14.3000 -14.3000 -14.2998 -14.2998 -14.2292 -14.2292 -14.2284 -14.2284 -14.2227 -14.2227 -14.2207 -14.2207 -9.1691 -9.1691 -9.0393 -9.0393 -8.1133 -8.1133 -8.0005 -8.0005 -7.9617 -7.9617 -7.8273 -7.8273 -5.8408 -5.8408 -5.5656 -5.5656 -4.2137 -4.2137 -4.1671 -4.1671 -2.1541 -2.1541 -1.9368 -1.9368 2.4313 2.4313 2.6911 2.6911 2.8619 2.8619 2.9173 2.9173 2.9801 2.9801 3.1870 3.1870 3.5010 3.5010 3.6194 3.6194 3.7796 3.7796 4.7092 4.7092 5.1849 5.1849 5.2855 5.2855 5.9231 5.9231 6.0749 6.0749 6.1484 6.1484 6.1887 6.1887 6.2806 6.2806 6.5864 6.5864 7.9825 7.9825 8.0649 8.0649 10.3388 10.3388 10.4333 10.4333 11.2096 11.2096 11.2222 11.2222 12.7341 12.7341 12.7876 12.7876 12.9592 12.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9251 PWs) bands (ev): -26.3197 -26.3197 -26.2937 -26.2937 -17.2616 -17.2616 -17.2613 -17.2613 -17.1968 -17.1968 -17.1962 -17.1962 -15.6205 -15.6205 -15.3992 -15.3992 -14.3000 -14.3000 -14.2998 -14.2998 -14.2292 -14.2292 -14.2283 -14.2283 -14.2227 -14.2227 -14.2207 -14.2207 -9.1691 -9.1691 -9.0393 -9.0393 -8.1134 -8.1134 -8.0005 -8.0005 -7.9617 -7.9617 -7.8273 -7.8273 -5.8395 -5.8395 -5.5675 -5.5675 -4.2129 -4.2129 -4.1669 -4.1669 -2.1562 -2.1562 -1.9349 -1.9349 2.4210 2.4210 2.6714 2.6714 2.8724 2.8724 2.9190 2.9190 3.0165 3.0165 3.1729 3.1729 3.5123 3.5123 3.6042 3.6042 3.7916 3.7916 4.6756 4.6756 5.1037 5.1037 5.4164 5.4164 5.9182 5.9182 6.0904 6.0904 6.1408 6.1408 6.1885 6.1885 6.2541 6.2541 6.5832 6.5832 7.9938 7.9938 8.0573 8.0573 10.3111 10.3111 10.4054 10.4054 11.1896 11.1896 11.2070 11.2070 12.7524 12.7524 12.8774 12.8774 12.9443 12.9443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9253 PWs) bands (ev): -26.3059 -26.3059 -26.2966 -26.2966 -17.2610 -17.2610 -17.2608 -17.2608 -17.1958 -17.1958 -17.1955 -17.1955 -15.5697 -15.5697 -15.4911 -15.4911 -14.2996 -14.2996 -14.2995 -14.2995 -14.2261 -14.2261 -14.2258 -14.2258 -14.2224 -14.2224 -14.2215 -14.2215 -9.1535 -9.1535 -9.0676 -9.0676 -8.0854 -8.0854 -8.0213 -8.0213 -7.9758 -7.9758 -7.8676 -7.8676 -5.2367 -5.2367 -5.0117 -5.0117 -4.5937 -4.5937 -4.4717 -4.4717 -2.4863 -2.4863 -2.4059 -2.4059 2.5259 2.5259 2.7222 2.7222 2.8100 2.8100 2.9020 2.9020 3.1828 3.1828 3.4251 3.4251 3.5836 3.5836 3.9080 3.9080 4.1780 4.1780 4.5656 4.5656 4.8210 4.8210 5.0863 5.0863 5.3183 5.3183 5.5282 5.5282 6.0706 6.0706 6.1069 6.1069 6.4124 6.4124 6.5130 6.5130 8.2052 8.2052 8.3746 8.3746 9.8634 9.8634 10.0056 10.0056 10.6307 10.6307 10.7055 10.7055 12.7344 12.7344 12.8659 12.8660 12.9437 12.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9262 PWs) bands (ev): -26.3059 -26.3059 -26.2966 -26.2966 -17.2610 -17.2610 -17.2608 -17.2608 -17.1958 -17.1958 -17.1955 -17.1955 -15.5697 -15.5697 -15.4911 -15.4911 -14.2997 -14.2997 -14.2995 -14.2995 -14.2261 -14.2261 -14.2258 -14.2258 -14.2224 -14.2224 -14.2215 -14.2215 -9.1536 -9.1536 -9.0676 -9.0676 -8.0854 -8.0854 -8.0213 -8.0213 -7.9758 -7.9758 -7.8676 -7.8676 -5.2350 -5.2350 -5.0141 -5.0141 -4.5943 -4.5943 -4.4706 -4.4706 -2.4896 -2.4896 -2.4020 -2.4020 2.5171 2.5171 2.7223 2.7223 2.8135 2.8135 2.9032 2.9032 3.1829 3.1829 3.4236 3.4236 3.5869 3.5869 3.9034 3.9034 4.1823 4.1823 4.5459 4.5459 4.8416 4.8416 5.0898 5.0898 5.3247 5.3247 5.5354 5.5354 6.0886 6.0886 6.1293 6.1293 6.3812 6.3812 6.4865 6.4865 8.2024 8.2024 8.3786 8.3786 9.8604 9.8604 10.0009 10.0009 10.5974 10.5974 10.6747 10.6747 12.7680 12.7680 12.8140 12.8140 12.9733 12.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9240 PWs) bands (ev): -26.3090 -26.3090 -26.2910 -26.2910 -17.2612 -17.2612 -17.2609 -17.2609 -17.1959 -17.1959 -17.1955 -17.1955 -15.6092 -15.6092 -15.4570 -15.4570 -14.3003 -14.3003 -14.3001 -14.3001 -14.2264 -14.2264 -14.2260 -14.2260 -14.2232 -14.2232 -14.2219 -14.2219 -9.1821 -9.1821 -9.0428 -9.0428 -8.1334 -8.1334 -8.0241 -8.0241 -7.9438 -7.9438 -7.8252 -7.8252 -5.4849 -5.4849 -5.2367 -5.2367 -4.2736 -4.2736 -4.2321 -4.2321 -2.2249 -2.2249 -2.0589 -2.0589 2.3113 2.3113 2.4383 2.4383 2.7339 2.7339 2.7710 2.7710 2.8885 2.8885 3.0000 3.0000 3.1693 3.1693 3.6858 3.6858 3.9111 3.9111 4.4200 4.4200 4.7262 4.7262 5.0056 5.0056 5.5002 5.5002 5.7887 5.7887 5.8247 5.8247 5.9030 5.9030 6.2131 6.2131 6.3768 6.3768 8.7248 8.7248 8.9244 8.9244 10.5324 10.5324 10.6822 10.6822 11.8748 11.8748 11.8843 11.8843 12.7285 12.7285 12.7844 12.7844 13.0131 13.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9257 PWs) bands (ev): -26.3090 -26.3090 -26.2910 -26.2910 -17.2613 -17.2613 -17.2609 -17.2609 -17.1959 -17.1959 -17.1955 -17.1955 -15.6092 -15.6092 -15.4570 -15.4570 -14.3003 -14.3003 -14.3002 -14.3002 -14.2264 -14.2264 -14.2260 -14.2260 -14.2232 -14.2232 -14.2219 -14.2219 -9.1821 -9.1821 -9.0428 -9.0428 -8.1334 -8.1334 -8.0241 -8.0241 -7.9438 -7.9438 -7.8252 -7.8252 -5.4828 -5.4828 -5.2399 -5.2399 -4.2756 -4.2756 -4.2285 -4.2285 -2.2315 -2.2315 -2.0524 -2.0524 2.2971 2.2971 2.4513 2.4513 2.7012 2.7012 2.8157 2.8157 2.8756 2.8756 2.9957 2.9957 3.1707 3.1707 3.6851 3.6851 3.9251 3.9251 4.4320 4.4320 4.7120 4.7120 4.9721 4.9721 5.4857 5.4857 5.8198 5.8198 5.8713 5.8713 5.9265 5.9265 6.2190 6.2190 6.3157 6.3157 8.7178 8.7178 8.9284 8.9284 10.4802 10.4802 10.6534 10.6534 11.8633 11.8633 11.8716 11.8716 12.7734 12.7734 12.9251 12.9252 13.0419 13.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9255 PWs) bands (ev): -26.2977 -26.2977 -26.2913 -26.2913 -17.2610 -17.2610 -17.2608 -17.2608 -17.1952 -17.1952 -17.1949 -17.1949 -15.5790 -15.5790 -15.5248 -15.5248 -14.3014 -14.3014 -14.3012 -14.3012 -14.2251 -14.2251 -14.2243 -14.2243 -14.2226 -14.2226 -14.2212 -14.2212 -9.1695 -9.1695 -9.0671 -9.0671 -8.1126 -8.1126 -8.0567 -8.0567 -7.9298 -7.9298 -7.8500 -7.8500 -4.9893 -4.9893 -4.8019 -4.8019 -4.5158 -4.5158 -4.4178 -4.4178 -2.3323 -2.3323 -2.2657 -2.2657 2.3142 2.3142 2.4220 2.4220 2.5340 2.5340 2.7361 2.7361 2.9998 2.9998 3.0530 3.0530 3.4294 3.4294 3.4497 3.4497 3.6243 3.6243 3.6940 3.6940 4.3564 4.3564 4.7780 4.7780 5.2750 5.2750 5.4484 5.4484 5.7811 5.7811 5.8630 5.8630 6.1324 6.1324 6.2191 6.2191 9.6432 9.6432 9.7663 9.7663 10.8062 10.8062 10.9324 10.9324 11.7306 11.7306 11.7847 11.7847 12.7022 12.7022 12.9273 12.9273 12.9841 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9243 PWs) bands (ev): -26.2977 -26.2977 -26.2913 -26.2913 -17.2610 -17.2610 -17.2608 -17.2608 -17.1951 -17.1951 -17.1949 -17.1949 -15.5790 -15.5790 -15.5248 -15.5248 -14.3013 -14.3013 -14.3012 -14.3012 -14.2251 -14.2251 -14.2243 -14.2243 -14.2226 -14.2226 -14.2211 -14.2211 -9.1695 -9.1695 -9.0671 -9.0671 -8.1126 -8.1126 -8.0567 -8.0567 -7.9298 -7.9298 -7.8500 -7.8500 -4.9868 -4.9868 -4.8054 -4.8054 -4.5155 -4.5155 -4.4173 -4.4173 -2.3361 -2.3361 -2.2609 -2.2609 2.3060 2.3060 2.4391 2.4391 2.5041 2.5041 2.7488 2.7488 3.0014 3.0014 3.0521 3.0521 3.4272 3.4272 3.4555 3.4555 3.6235 3.6235 3.6925 3.6925 4.3799 4.3799 4.7911 4.7911 5.2233 5.2233 5.4407 5.4407 5.8083 5.8083 5.8912 5.8912 6.1323 6.1323 6.1975 6.1975 9.6291 9.6291 9.7558 9.7558 10.7707 10.7707 10.9148 10.9148 11.7219 11.7219 11.7883 11.7883 12.7177 12.7177 12.9678 12.9678 13.1090 13.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9232 PWs) bands (ev): -26.2903 -26.2903 -26.2880 -26.2880 -17.2610 -17.2610 -17.2609 -17.2609 -17.1945 -17.1945 -17.1944 -17.1944 -15.5790 -15.5790 -15.5596 -15.5596 -14.3035 -14.3035 -14.3034 -14.3034 -14.2243 -14.2243 -14.2239 -14.2239 -14.2209 -14.2209 -14.2201 -14.2201 -9.1535 -9.1535 -9.0944 -9.0944 -8.1097 -8.1097 -8.0739 -8.0739 -7.9000 -7.9000 -7.8661 -7.8661 -4.7297 -4.7297 -4.6435 -4.6435 -4.4404 -4.4404 -4.3936 -4.3936 -2.1702 -2.1702 -2.1421 -2.1421 1.8506 1.8506 2.0029 2.0029 2.2836 2.2836 2.3407 2.3407 2.5840 2.5840 2.7259 2.7259 3.1519 3.1519 3.1604 3.1604 3.6062 3.6062 3.6817 3.6817 4.5422 4.5422 4.7108 4.7108 5.4758 5.4758 5.4963 5.4963 5.5267 5.5267 5.5850 5.5850 5.9877 5.9877 6.0284 6.0284 10.2445 10.2445 10.2974 10.2974 11.7079 11.7079 11.8917 11.8917 12.1689 12.1689 12.4601 12.4601 12.5085 12.5085 12.6666 12.6666 13.0851 13.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0984 ( 9254 PWs) bands (ev): -26.2903 -26.2903 -26.2880 -26.2880 -17.2610 -17.2610 -17.2609 -17.2609 -17.1946 -17.1946 -17.1944 -17.1944 -15.5790 -15.5790 -15.5596 -15.5596 -14.3035 -14.3035 -14.3034 -14.3034 -14.2243 -14.2243 -14.2239 -14.2239 -14.2209 -14.2209 -14.2201 -14.2201 -9.1535 -9.1535 -9.0944 -9.0944 -8.1097 -8.1097 -8.0739 -8.0739 -7.9000 -7.9000 -7.8661 -7.8661 -4.7272 -4.7272 -4.6453 -4.6453 -4.4403 -4.4403 -4.3949 -4.3949 -2.1715 -2.1715 -2.1394 -2.1394 1.8502 1.8502 2.0047 2.0047 2.2740 2.2740 2.3374 2.3374 2.5794 2.5794 2.7341 2.7341 3.1512 3.1512 3.1600 3.1600 3.6063 3.6063 3.6816 3.6816 4.5680 4.5680 4.7260 4.7260 5.4234 5.4234 5.5131 5.5131 5.5424 5.5424 5.5708 5.5708 5.9866 5.9866 6.0310 6.0310 10.2236 10.2236 10.2791 10.2791 11.6949 11.6949 11.8695 11.8695 12.1807 12.1807 12.4525 12.4525 12.5169 12.5169 12.6496 12.6496 13.1974 13.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0766 ev ! total energy = -632.10559559 Ry Harris-Foulkes estimate = -632.10559560 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -225.14001389 Ry hartree contribution = 156.28036822 Ry xc contribution = -141.07947235 Ry ewald contribution = -422.16647757 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SrBiS2F.save init_run : 2.86s CPU 3.04s WALL ( 1 calls) electrons : 121.92s CPU 126.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.21s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 102.83s CPU 104.20s WALL ( 15 calls) sum_band : 16.00s CPU 17.39s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.13s CPU 0.13s WALL ( 16 calls) newd : 2.94s CPU 4.30s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.25s WALL ( 620 calls) cegterg : 99.54s CPU 100.69s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.92s WALL ( 300 calls) addusdens : 1.60s CPU 2.83s WALL ( 15 calls) Called by *egterg: h_psi : 55.65s CPU 56.61s WALL ( 1520 calls) s_psi : 5.06s CPU 5.11s WALL ( 1520 calls) g_psi : 0.08s CPU 0.08s WALL ( 1200 calls) cdiaghg : 30.73s CPU 30.90s WALL ( 1500 calls) cegterg:over : 3.98s CPU 3.98s WALL ( 1200 calls) cegterg:upda : 2.62s CPU 2.58s WALL ( 1200 calls) cegterg:last : 0.99s CPU 0.99s WALL ( 300 calls) cdiaghg:chol : 1.38s CPU 1.40s WALL ( 1500 calls) cdiaghg:inve : 0.97s CPU 0.97s WALL ( 1500 calls) cdiaghg:para : 1.94s CPU 1.99s WALL ( 3000 calls) Called by h_psi: h_psi:vloc : 44.54s CPU 45.46s WALL ( 1520 calls) h_psi:vnl : 10.94s CPU 11.01s WALL ( 1520 calls) add_vuspsi : 5.84s CPU 5.76s WALL ( 1520 calls) General routines calbec : 7.12s CPU 7.23s WALL ( 1820 calls) fft : 0.46s CPU 0.47s WALL ( 480 calls) ffts : 0.02s CPU 0.04s WALL ( 124 calls) fftw : 50.18s CPU 51.40s WALL ( 388164 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 33.91s CPU 34.77s WALL ( 388768 calls) PWSCF : 2m12.00s CPU 2m19.16s WALL This run was terminated on: 1:48:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=