Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 32 8 3578 1720 246 Max 53 33 9 3593 1743 261 Sum 1903 1159 313 129119 62221 9163 bravais-lattice index = 14 lattice parameter (alat) = 9.2162 a.u. unit-cell volume = 1304.2072 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 9.216194 celldm(2)= 1.000000 celldm(3)= 1.923806 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.923806 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519803 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 5 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9619028 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9619028 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9619028 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9619028 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9619028 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9619028 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 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 0.1732677), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1732677), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1732677), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1732677), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1732677), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1732677), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1732677), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1732677), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 129119 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 62221 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 442, 116) NL pseudopotentials 1.03 Mb ( 221, 306) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3593) G-vector shells 0.01 Mb ( 1757) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 442, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.96082, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 18.7 secs total energy = -538.53502014 Ry Harris-Foulkes estimate = -540.48772220 Ry estimated scf accuracy < 2.78169008 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 5.0 total cpu time spent up to now is 31.6 secs total energy = -539.25236935 Ry Harris-Foulkes estimate = -540.52261347 Ry estimated scf accuracy < 2.59374235 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 3.2 total cpu time spent up to now is 39.8 secs total energy = -539.57910645 Ry Harris-Foulkes estimate = -539.63027219 Ry estimated scf accuracy < 0.10313185 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 5.4 total cpu time spent up to now is 54.4 secs total energy = -539.81031143 Ry Harris-Foulkes estimate = -539.85409424 Ry estimated scf accuracy < 0.22114479 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.9 negative rho (up, down): 6.389E-05 0.000E+00 total cpu time spent up to now is 61.9 secs total energy = -539.78456964 Ry Harris-Foulkes estimate = -539.81679690 Ry estimated scf accuracy < 0.12262357 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.0 negative rho (up, down): 1.663E-04 0.000E+00 total cpu time spent up to now is 70.4 secs total energy = -539.79230554 Ry Harris-Foulkes estimate = -539.79649396 Ry estimated scf accuracy < 0.01988592 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.4 negative rho (up, down): 3.657E-04 0.000E+00 total cpu time spent up to now is 78.6 secs total energy = -539.79000835 Ry Harris-Foulkes estimate = -539.79329978 Ry estimated scf accuracy < 0.00898342 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-06, avg # of iterations = 6.1 negative rho (up, down): 3.899E-04 0.000E+00 total cpu time spent up to now is 89.5 secs total energy = -539.79201367 Ry Harris-Foulkes estimate = -539.79204885 Ry estimated scf accuracy < 0.00009208 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-08, avg # of iterations = 5.7 negative rho (up, down): 3.388E-04 0.000E+00 total cpu time spent up to now is 102.4 secs total energy = -539.79207519 Ry Harris-Foulkes estimate = -539.79206672 Ry estimated scf accuracy < 0.00000641 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 4.0 negative rho (up, down): 3.620E-04 0.000E+00 total cpu time spent up to now is 115.9 secs total energy = -539.79205630 Ry Harris-Foulkes estimate = -539.79209168 Ry estimated scf accuracy < 0.00009134 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 4.0 negative rho (up, down): 3.673E-04 0.000E+00 total cpu time spent up to now is 127.5 secs total energy = -539.79206501 Ry Harris-Foulkes estimate = -539.79206659 Ry estimated scf accuracy < 0.00000428 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 1.0 negative rho (up, down): 3.702E-04 0.000E+00 total cpu time spent up to now is 134.9 secs total energy = -539.79206463 Ry Harris-Foulkes estimate = -539.79206519 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.1 negative rho (up, down): 3.700E-04 0.000E+00 total cpu time spent up to now is 144.9 secs total energy = -539.79206538 Ry Harris-Foulkes estimate = -539.79206545 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 1.0 negative rho (up, down): 3.699E-04 0.000E+00 total cpu time spent up to now is 152.3 secs total energy = -539.79206535 Ry Harris-Foulkes estimate = -539.79206539 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.0 negative rho (up, down): 3.697E-04 0.000E+00 total cpu time spent up to now is 160.4 secs total energy = -539.79206537 Ry Harris-Foulkes estimate = -539.79206537 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 2.9 negative rho (up, down): 3.696E-04 0.000E+00 total cpu time spent up to now is 168.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7797 PWs) bands (ev): -18.8034 -18.8034 -18.7756 -18.7756 -15.7476 -15.7476 -15.6501 -15.6501 -15.6496 -15.6496 -15.5535 -15.5535 -12.8293 -12.8293 -12.7156 -12.7156 -11.1877 -11.1877 -11.1844 -11.1844 -11.1726 -11.1726 -11.1716 -11.1716 -5.3680 -5.3680 -5.3668 -5.3668 -3.4262 -3.4262 -3.4129 -3.4129 -3.4084 -3.4084 -3.4075 -3.4075 -0.8445 -0.8445 -0.4184 -0.4184 0.4699 0.4699 0.4722 0.4722 0.7028 0.7028 0.7471 0.7471 1.2937 1.2937 1.9824 1.9824 2.1043 2.1043 2.1657 2.1657 2.1950 2.1950 2.3602 2.3602 2.4564 2.4564 2.8004 2.8004 2.8246 2.8246 3.2509 3.2509 3.3364 3.3364 3.6603 3.6603 3.7364 3.7364 3.9392 3.9392 4.6068 4.6068 4.7374 4.7374 4.7603 4.7603 4.8272 4.8272 4.8671 4.8671 4.9918 4.9918 5.0219 5.0219 5.0529 5.0529 5.3582 5.3582 5.3861 5.3861 11.9382 11.9382 13.1649 13.1649 13.6685 13.6685 13.7659 13.7659 13.7708 13.7708 13.8197 13.8197 13.8200 13.8200 13.8345 13.8345 14.3990 14.3990 14.5090 14.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 7810 PWs) bands (ev): -18.7965 -18.7965 -18.7826 -18.7826 -15.7345 -15.7345 -15.6987 -15.6987 -15.6014 -15.6014 -15.5663 -15.5663 -12.8010 -12.8010 -12.7442 -12.7442 -11.1840 -11.1840 -11.1812 -11.1812 -11.1764 -11.1764 -11.1748 -11.1748 -5.3672 -5.3672 -5.3666 -5.3666 -3.4221 -3.4221 -3.4154 -3.4154 -3.4081 -3.4080 -3.4076 -3.4074 -0.7425 -0.7425 -0.5301 -0.5301 0.5230 0.5230 0.5292 0.5302 0.6373 0.6373 0.6660 0.6672 1.3380 1.3380 1.5869 1.5869 2.2290 2.2290 2.2847 2.2847 2.3244 2.3271 2.3517 2.3517 2.5863 2.5863 2.6150 2.6185 2.9821 2.9821 3.4243 3.4243 3.5001 3.5022 3.5781 3.5781 3.6636 3.6636 3.6776 3.6787 4.7129 4.7129 4.7511 4.7511 4.7745 4.7764 4.7959 4.7959 4.8265 4.8288 4.9271 4.9271 5.0970 5.0970 5.1203 5.1232 5.2712 5.2712 5.2977 5.2996 12.3267 12.3267 13.0977 13.0977 13.5080 13.5080 13.5782 13.5782 13.7501 13.7608 13.7608 13.7753 13.7753 13.7843 13.7974 13.8178 14.1755 14.1755 14.5316 14.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 7796 PWs) bands (ev): -18.7905 -18.7905 -18.7643 -18.7643 -15.7593 -15.7593 -15.6614 -15.6614 -15.6565 -15.6565 -15.5622 -15.5622 -12.7947 -12.7947 -12.6896 -12.6896 -11.2263 -11.2245 -11.2148 -11.2146 -11.1970 -11.1952 -11.1901 -11.1899 -5.3694 -5.3693 -5.3611 -5.3605 -3.4371 -3.4359 -3.4262 -3.4136 -3.4084 -3.4018 -3.3906 -3.3846 -0.7958 -0.7957 -0.4187 -0.4170 0.5149 0.5180 0.5389 0.5495 0.6908 0.6915 0.8150 0.8240 1.2643 1.2647 2.0105 2.0106 2.1328 2.1342 2.2226 2.2281 2.3077 2.3114 2.3269 2.3347 2.4666 2.4680 2.8616 2.8654 2.9247 2.9262 3.2421 3.2496 3.4395 3.4488 3.4936 3.5010 3.6350 3.6466 3.8833 3.8869 4.4690 4.4822 4.5858 4.5930 4.6478 4.6557 4.7789 4.7878 4.9322 4.9328 4.9454 4.9472 5.0434 5.0460 5.1213 5.1220 5.3314 5.3328 5.3643 5.3664 12.2894 12.2899 13.2336 13.2342 13.4768 13.4813 13.6384 13.6398 13.7073 13.7116 13.7570 13.7671 13.8206 13.8394 13.9325 13.9472 14.1898 14.1974 14.5209 14.5245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1733 ( 7801 PWs) bands (ev): -18.7840 -18.7840 -18.7709 -18.7709 -15.7457 -15.7457 -15.7088 -15.7088 -15.6101 -15.6101 -15.5750 -15.5750 -12.7685 -12.7685 -12.7160 -12.7159 -11.2233 -11.2218 -11.2175 -11.2168 -11.1957 -11.1941 -11.1923 -11.1914 -5.3689 -5.3678 -5.3615 -5.3603 -3.4399 -3.4383 -3.4231 -3.4164 -3.4021 -3.3972 -3.3912 -3.3859 -0.7041 -0.7028 -0.5154 -0.5136 0.5167 0.5211 0.5339 0.5418 0.6895 0.6932 0.7604 0.7680 1.3609 1.3621 1.6398 1.6411 2.1775 2.1790 2.2981 2.3046 2.3776 2.3885 2.5321 2.5413 2.6532 2.6644 2.7138 2.7178 2.8849 2.8874 3.3447 3.3503 3.4148 3.4210 3.5565 3.5577 3.5805 3.5810 3.7226 3.7308 4.5186 4.5314 4.5847 4.5924 4.6807 4.6876 4.7370 4.7450 4.9218 4.9267 5.0112 5.0148 5.0515 5.0563 5.1480 5.1553 5.2509 5.2546 5.2938 5.2997 12.6083 12.6097 13.1751 13.1849 13.3773 13.3829 13.4529 13.4709 13.6621 13.6806 13.7336 13.7556 13.9247 13.9535 14.0879 14.1064 14.1266 14.1420 14.3515 14.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 7800 PWs) bands (ev): -18.7610 -18.7610 -18.7384 -18.7384 -15.7832 -15.7831 -15.6858 -15.6858 -15.6742 -15.6742 -15.5845 -15.5845 -12.7061 -12.7060 -12.6291 -12.6290 -11.3308 -11.3295 -11.3062 -11.3050 -11.2288 -11.2271 -11.2222 -11.2213 -5.3717 -5.3710 -5.3505 -5.3475 -3.4703 -3.4675 -3.4508 -3.4271 -3.3913 -3.3748 -3.3396 -3.3390 -0.6552 -0.6548 -0.3833 -0.3752 0.4603 0.4618 0.5203 0.5250 0.9639 0.9657 1.0862 1.0983 1.2159 1.2180 1.9196 1.9209 2.1817 2.1863 2.2571 2.2603 2.4680 2.4897 2.5652 2.5671 2.5906 2.6101 2.9315 2.9388 3.0326 3.0526 3.1489 3.1510 3.2403 3.2450 3.4299 3.4323 3.5720 3.5867 3.7785 3.7889 4.0783 4.0886 4.2339 4.2439 4.5257 4.5334 4.6425 4.6508 4.8860 4.8866 5.0884 5.0902 5.2119 5.2130 5.2681 5.2768 5.2821 5.2885 5.3068 5.3093 12.9385 12.9454 13.1507 13.1508 13.2235 13.2258 13.3839 13.3911 13.6737 13.6881 13.7578 13.8046 13.9266 13.9285 14.0128 14.0458 14.2114 14.2282 14.4751 14.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1733 ( 7810 PWs) bands (ev): -18.7554 -18.7554 -18.7441 -18.7441 -15.7688 -15.7688 -15.7306 -15.7306 -15.6314 -15.6314 -15.5970 -15.5970 -12.6866 -12.6865 -12.6481 -12.6480 -11.3247 -11.3233 -11.3123 -11.3109 -11.2278 -11.2262 -11.2242 -11.2230 -5.3707 -5.3637 -5.3563 -5.3491 -3.4735 -3.4635 -3.4457 -3.4295 -3.3793 -3.3681 -3.3529 -3.3470 -0.5902 -0.5882 -0.4550 -0.4489 0.4399 0.4411 0.4769 0.4795 0.9899 0.9939 1.0524 1.0621 1.4009 1.4047 1.7820 1.7851 2.0620 2.0670 2.3357 2.3452 2.5318 2.5409 2.6569 2.6827 2.6907 2.7232 2.7979 2.8392 2.9896 2.9929 3.1263 3.1353 3.2739 3.2914 3.3869 3.3959 3.5902 3.5947 3.6569 3.6770 4.1610 4.1810 4.2417 4.2589 4.5451 4.5536 4.6028 4.6102 4.9798 4.9894 5.0881 5.0894 5.1442 5.1515 5.1952 5.2007 5.2847 5.2968 5.3423 5.3568 13.0094 13.0304 13.0965 13.1132 13.1289 13.1408 13.3171 13.3379 13.7548 13.8173 13.8553 13.9082 13.9252 13.9705 14.0536 14.0850 14.2932 14.3615 14.3881 14.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 7758 PWs) bands (ev): -18.7368 -18.7368 -18.7173 -18.7173 -15.8001 -15.8001 -15.7033 -15.7033 -15.6914 -15.6913 -15.6049 -15.6049 -12.6137 -12.6134 -12.5841 -12.5839 -11.4308 -11.4304 -11.3813 -11.3807 -11.2509 -11.2506 -11.2483 -11.2475 -5.3728 -5.3722 -5.3414 -5.3394 -3.4947 -3.4929 -3.4557 -3.4447 -3.3702 -3.3630 -3.3005 -3.2992 -0.4984 -0.4979 -0.3509 -0.3450 0.4590 0.4601 0.5151 0.5153 1.1551 1.1566 1.2315 1.2323 1.3247 1.3294 1.8480 1.8488 2.3090 2.3174 2.3376 2.3393 2.5142 2.5158 2.5532 2.5636 2.7426 2.7530 2.7617 2.7695 3.0072 3.0093 3.0459 3.0528 3.2374 3.2440 3.3191 3.3193 3.6506 3.6556 3.7172 3.7199 3.8721 3.8734 3.9976 4.0008 4.4680 4.4721 4.5154 4.5172 4.9403 4.9421 5.0751 5.0760 5.2342 5.2352 5.2524 5.2553 5.3646 5.3653 5.4832 5.4837 12.8266 12.8286 12.8502 12.8529 13.1638 13.1650 13.3756 13.3798 13.6019 13.6043 14.0738 14.0842 14.1868 14.1993 14.2382 14.2490 14.4259 14.4323 14.5350 14.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1733 ( 7777 PWs) bands (ev): -18.7320 -18.7320 -18.7222 -18.7222 -15.7854 -15.7854 -15.7471 -15.7470 -15.6503 -15.6503 -15.6171 -15.6171 -12.6058 -12.6057 -12.5910 -12.5909 -11.4183 -11.4174 -11.3934 -11.3922 -11.2516 -11.2513 -11.2493 -11.2489 -5.3721 -5.3580 -5.3548 -5.3407 -3.4967 -3.4745 -3.4650 -3.4429 -3.3563 -3.3505 -3.3224 -3.3165 -0.4753 -0.4651 -0.4006 -0.3902 0.4536 0.4581 0.4760 0.4799 1.2491 1.2560 1.2953 1.3047 1.4021 1.4044 1.8986 1.9006 2.0014 2.0080 2.2902 2.3004 2.5358 2.5431 2.5744 2.5920 2.7546 2.7830 2.8835 2.8958 2.9575 2.9884 3.0847 3.0959 3.1625 3.1675 3.2399 3.2504 3.6179 3.6313 3.6583 3.6708 3.9631 3.9752 4.0375 4.0490 4.4587 4.4615 4.4883 4.4927 5.0086 5.0128 5.0946 5.1101 5.1905 5.1957 5.2240 5.2332 5.4062 5.4123 5.4646 5.4689 12.7493 12.7903 12.8652 12.9065 13.0171 13.0194 13.4982 13.5149 13.6974 13.7340 13.8266 13.8631 14.1358 14.1801 14.1989 14.2461 14.3622 14.4230 14.6617 14.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474-0.0000 ( 7803 PWs) bands (ev): -18.7693 -18.7693 -18.7456 -18.7456 -15.7755 -15.7755 -15.6782 -15.6782 -15.6702 -15.6702 -15.5791 -15.5791 -12.7329 -12.7329 -12.6461 -12.6461 -11.2935 -11.2935 -11.2729 -11.2729 -11.2252 -11.2252 -11.2197 -11.2197 -5.3706 -5.3706 -5.3520 -5.3520 -3.4554 -3.4554 -3.4332 -3.4332 -3.3902 -3.3902 -3.3578 -3.3578 -0.6936 -0.6936 -0.3804 -0.3804 0.4503 0.4503 0.5160 0.5160 0.8960 0.8960 1.0132 1.0132 1.2434 1.2434 1.9534 1.9534 2.1535 2.1535 2.2258 2.2258 2.3988 2.3988 2.5453 2.5453 2.5689 2.5689 2.8943 2.8943 3.0653 3.0653 3.1846 3.1846 3.2664 3.2664 3.5209 3.5209 3.5499 3.5499 3.8270 3.8270 4.1626 4.1626 4.3754 4.3754 4.5237 4.5237 4.6912 4.6912 4.8677 4.8677 5.1006 5.1006 5.1438 5.1438 5.2302 5.2302 5.2816 5.2816 5.3342 5.3342 12.8375 12.8375 13.2294 13.2294 13.2942 13.2942 13.3846 13.3846 13.6217 13.6217 13.8030 13.8030 13.8645 13.8645 14.0087 14.0087 14.1206 14.1206 14.5064 14.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474 0.1733 ( 7785 PWs) bands (ev): -18.7634 -18.7634 -18.7516 -18.7516 -15.7615 -15.7615 -15.7240 -15.7240 -15.6260 -15.6260 -15.5916 -15.5916 -12.7111 -12.7110 -12.6676 -12.6676 -11.2886 -11.2885 -11.2782 -11.2782 -11.2242 -11.2238 -11.2212 -11.2210 -5.3691 -5.3647 -5.3589 -5.3514 -3.4590 -3.4498 -3.4383 -3.4226 -3.3942 -3.3773 -3.3708 -3.3590 -0.6186 -0.6155 -0.4620 -0.4598 0.4307 0.4342 0.4680 0.4745 0.9150 0.9227 0.9764 0.9809 1.4025 1.4032 1.7460 1.7478 2.0895 2.0907 2.3392 2.3421 2.4674 2.4697 2.6614 2.6797 2.6904 2.6935 2.7600 2.7719 2.9978 3.0018 3.1189 3.1250 3.3519 3.3593 3.4691 3.4706 3.5866 3.5927 3.6874 3.6878 4.2503 4.2593 4.3508 4.3584 4.5713 4.5724 4.6452 4.6464 4.9858 4.9863 5.0445 5.0541 5.0998 5.1054 5.2124 5.2137 5.2569 5.2611 5.3338 5.3373 12.9929 12.9953 13.1556 13.1890 13.2402 13.2589 13.2663 13.2893 13.6932 13.7166 13.7751 13.7953 13.9719 14.0180 14.0242 14.0784 14.2454 14.2804 14.4375 14.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.0000 ( 7785 PWs) bands (ev): -18.7423 -18.7423 -18.7221 -18.7221 -15.7893 -15.7893 -15.6945 -15.6945 -15.6933 -15.6933 -15.6065 -15.6065 -12.6411 -12.6409 -12.5913 -12.5912 -11.3858 -11.3852 -11.3495 -11.3490 -11.2682 -11.2679 -11.2545 -11.2535 -5.3711 -5.3707 -5.3427 -5.3410 -3.4773 -3.4749 -3.4430 -3.4287 -3.3859 -3.3751 -3.3254 -3.3239 -0.5059 -0.5057 -0.2836 -0.2784 0.3922 0.3925 0.4152 0.4157 1.1693 1.1706 1.2398 1.2410 1.2807 1.2843 1.7813 1.7825 2.2485 2.2522 2.3672 2.3675 2.4886 2.4909 2.5166 2.5296 2.7249 2.7331 2.7544 2.7599 3.1047 3.1124 3.1428 3.1481 3.2236 3.2280 3.3217 3.3311 3.6120 3.6129 3.7734 3.7737 3.8785 3.8810 4.1477 4.1546 4.4265 4.4324 4.5522 4.5539 4.8974 4.8980 5.1266 5.1304 5.2201 5.2228 5.2668 5.2681 5.3611 5.3623 5.4110 5.4110 12.9430 12.9465 13.0317 13.0321 13.2669 13.2725 13.3198 13.3264 13.4310 13.4408 13.8425 13.8521 14.0569 14.0614 14.1470 14.1488 14.2778 14.2780 14.6651 14.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124 0.1733 ( 7794 PWs) bands (ev): -18.7373 -18.7373 -18.7272 -18.7272 -15.7757 -15.7757 -15.7400 -15.7400 -15.6499 -15.6499 -15.6182 -15.6182 -12.6283 -12.6281 -12.6034 -12.6032 -11.3761 -11.3753 -11.3579 -11.3570 -11.2662 -11.2653 -11.2594 -11.2581 -5.3686 -5.3604 -5.3536 -5.3426 -3.4739 -3.4610 -3.4473 -3.4313 -3.3771 -3.3646 -3.3478 -3.3341 -0.4575 -0.4529 -0.3467 -0.3412 0.3678 0.3733 0.3858 0.3921 1.1898 1.1979 1.2461 1.2542 1.4567 1.4591 1.8979 1.9009 1.9571 1.9610 2.3075 2.3175 2.4834 2.5050 2.5722 2.5874 2.6848 2.7015 2.8508 2.8659 3.0379 3.0409 3.1144 3.1225 3.2452 3.2549 3.3022 3.3130 3.6138 3.6213 3.6711 3.6878 4.0058 4.0180 4.1271 4.1386 4.4529 4.4573 4.5148 4.5177 4.9912 4.9939 5.1172 5.1257 5.1689 5.1747 5.2019 5.2051 5.3996 5.4098 5.4261 5.4346 12.9044 12.9412 13.0026 13.0240 13.0726 13.0861 13.2994 13.3210 13.6912 13.7081 13.8036 13.8355 14.0660 14.0888 14.1375 14.1546 14.3109 14.3500 14.5549 14.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7776 PWs) bands (ev): -18.7302 -18.7302 -18.7114 -18.7114 -15.7925 -15.7925 -15.7085 -15.7085 -15.6973 -15.6973 -15.6216 -15.6216 -12.5841 -12.5841 -12.5755 -12.5755 -11.4331 -11.4331 -11.3843 -11.3843 -11.2853 -11.2853 -11.2705 -11.2705 -5.3706 -5.3706 -5.3375 -5.3375 -3.4847 -3.4847 -3.4358 -3.4358 -3.3756 -3.3756 -3.3114 -3.3114 -0.3812 -0.3812 -0.2355 -0.2355 0.3260 0.3260 0.4386 0.4386 1.2267 1.2267 1.2672 1.2672 1.3956 1.3956 1.7632 1.7632 2.3060 2.3060 2.3258 2.3258 2.4815 2.4815 2.5854 2.5854 2.6009 2.6009 2.7486 2.7486 3.0938 3.0938 3.1612 3.1612 3.1782 3.1782 3.3216 3.3216 3.7021 3.7021 3.7260 3.7260 3.8064 3.8064 4.0572 4.0572 4.4316 4.4316 4.4481 4.4481 4.9815 4.9815 5.0592 5.0592 5.1946 5.1946 5.2631 5.2631 5.4320 5.4320 5.5262 5.5262 12.8290 12.8290 12.8778 12.8778 13.2143 13.2143 13.3289 13.3289 13.3543 13.3543 13.9862 13.9862 14.1405 14.1405 14.2104 14.2104 14.3101 14.3101 14.7082 14.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1733 ( 7780 PWs) bands (ev): -18.7255 -18.7255 -18.7161 -18.7161 -15.7796 -15.7796 -15.7460 -15.7460 -15.6620 -15.6620 -15.6326 -15.6326 -12.5817 -12.5815 -12.5774 -12.5772 -11.4199 -11.4191 -11.3953 -11.3943 -11.2841 -11.2827 -11.2771 -11.2754 -5.3687 -5.3573 -5.3515 -5.3389 -3.4818 -3.4602 -3.4543 -3.4322 -3.3675 -3.3628 -3.3333 -3.3290 -0.3600 -0.3502 -0.2872 -0.2782 0.3403 0.3436 0.3920 0.3943 1.2938 1.3015 1.3553 1.3657 1.4697 1.4700 1.9216 1.9245 1.9914 1.9925 2.2538 2.2602 2.4145 2.4251 2.4488 2.4626 2.7699 2.7936 2.8036 2.8087 3.0613 3.0683 3.1159 3.1299 3.1767 3.2028 3.2613 3.2736 3.6784 3.6809 3.6888 3.6938 3.9317 3.9424 4.0560 4.0661 4.4174 4.4192 4.4378 4.4418 5.0217 5.0253 5.0757 5.0847 5.1954 5.1958 5.2374 5.2473 5.4602 5.4637 5.5088 5.5100 12.7629 12.8003 12.8806 12.9119 12.9983 12.9991 13.3368 13.3595 13.6439 13.6480 13.7946 13.8057 14.1663 14.1867 14.2570 14.2577 14.3535 14.4139 14.5942 14.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 7760 PWs) bands (ev): -18.7273 -18.7273 -18.7089 -18.7089 -15.7747 -15.7747 -15.7306 -15.7306 -15.6818 -15.6818 -15.6420 -15.6420 -12.5805 -12.5805 -12.5643 -12.5643 -11.4014 -11.4014 -11.3664 -11.3664 -11.3373 -11.3373 -11.2946 -11.2946 -5.3684 -5.3684 -5.3358 -5.3358 -3.4653 -3.4653 -3.4186 -3.4186 -3.3826 -3.3826 -3.3415 -3.3415 -0.2424 -0.2424 -0.0492 -0.0492 0.1586 0.1586 0.2621 0.2621 1.2498 1.2498 1.3734 1.3734 1.4266 1.4266 1.6142 1.6142 2.2137 2.2137 2.2914 2.2914 2.5160 2.5160 2.5652 2.5652 2.6687 2.6687 2.6898 2.6898 3.0856 3.0856 3.1958 3.1958 3.2815 3.2815 3.3097 3.3097 3.6856 3.6856 3.7664 3.7664 3.7821 3.7821 4.2084 4.2084 4.3216 4.3216 4.4156 4.4156 4.9827 4.9827 5.0904 5.0904 5.1448 5.1448 5.2796 5.2796 5.4975 5.4975 5.5157 5.5157 12.9235 12.9235 13.0276 13.0276 13.0813 13.0813 13.2078 13.2078 13.4250 13.4250 13.6819 13.6819 14.0945 14.0945 14.1475 14.1475 14.2249 14.2249 14.8418 14.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1733 ( 7761 PWs) bands (ev): -18.7227 -18.7227 -18.7135 -18.7135 -15.7658 -15.7658 -15.7449 -15.7449 -15.6687 -15.6687 -15.6499 -15.6498 -12.5762 -12.5762 -12.5681 -12.5681 -11.3889 -11.3886 -11.3716 -11.3712 -11.3312 -11.3305 -11.3096 -11.3089 -5.3635 -5.3598 -5.3458 -5.3397 -3.4507 -3.4491 -3.4166 -3.4160 -3.3898 -3.3819 -3.3662 -3.3537 -0.2031 -0.2019 -0.1077 -0.1071 0.1699 0.1751 0.2197 0.2235 1.2887 1.2938 1.3717 1.3780 1.5989 1.5999 1.8106 1.8122 2.0653 2.0707 2.2389 2.2407 2.2913 2.3108 2.3363 2.3455 2.7771 2.7848 2.8529 2.8590 3.0496 3.0612 3.0815 3.0891 3.2744 3.2866 3.2981 3.2983 3.7095 3.7157 3.7486 3.7520 3.9311 3.9370 4.1325 4.1352 4.3585 4.3613 4.3981 4.4020 5.0184 5.0208 5.0717 5.0747 5.1830 5.1882 5.2511 5.2555 5.5053 5.5105 5.5167 5.5212 12.8673 12.8884 12.9281 12.9304 13.0656 13.0704 13.1596 13.1796 13.5701 13.5852 13.6454 13.6542 14.1668 14.1974 14.2011 14.2538 14.2985 14.3611 14.5934 14.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4441 ev ! total energy = -539.79206536 Ry Harris-Foulkes estimate = -539.79206537 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.18884126 Ry hartree contribution = 138.58032482 Ry xc contribution = -136.43675927 Ry ewald contribution = -387.74678966 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaAlBO3F2.save init_run : 7.87s CPU 4.24s WALL ( 1 calls) electrons : 250.18s CPU 161.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.94s CPU 3.07s WALL ( 1 calls) potinit : 0.29s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 201.84s CPU 134.54s WALL ( 16 calls) sum_band : 40.49s CPU 21.99s WALL ( 16 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.21s CPU 0.12s WALL ( 17 calls) newd : 7.61s CPU 4.52s WALL ( 17 calls) mix_rho : 0.21s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.38s WALL ( 528 calls) cegterg : 194.68s CPU 130.81s WALL ( 256 calls) Called by sum_band: sum_band:bec : 5.50s CPU 2.77s WALL ( 256 calls) addusdens : 3.98s CPU 2.57s WALL ( 16 calls) Called by *egterg: h_psi : 128.00s CPU 77.89s WALL ( 1192 calls) s_psi : 12.28s CPU 7.38s WALL ( 1192 calls) g_psi : 0.18s CPU 0.14s WALL ( 920 calls) cdiaghg : 35.75s CPU 31.34s WALL ( 1176 calls) cegterg:over : 7.02s CPU 5.63s WALL ( 920 calls) cegterg:upda : 6.74s CPU 4.76s WALL ( 920 calls) cegterg:last : 1.65s CPU 1.58s WALL ( 261 calls) cdiaghg:chol : 2.15s CPU 1.90s WALL ( 1176 calls) cdiaghg:inve : 1.66s CPU 1.42s WALL ( 1176 calls) cdiaghg:para : 2.64s CPU 2.52s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 101.03s CPU 61.55s WALL ( 1192 calls) h_psi:vnl : 26.50s CPU 16.08s WALL ( 1192 calls) add_vuspsi : 14.26s CPU 8.51s WALL ( 1192 calls) General routines calbec : 17.91s CPU 10.50s WALL ( 1448 calls) fft : 0.78s CPU 0.42s WALL ( 511 calls) ffts : 0.12s CPU 0.05s WALL ( 132 calls) fftw : 116.89s CPU 69.70s WALL ( 385956 calls) interpolate : 0.22s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 43.66s CPU 26.38s WALL ( 386599 calls) PWSCF : 4m23.51s CPU 2m51.93s WALL This run was terminated on: 5:44:56 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=