Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:53:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 24 7 2856 1246 191 Max 43 25 8 2865 1287 199 Sum 1541 885 253 103001 45545 7037 bravais-lattice index = 14 lattice parameter (alat) = 7.7252 a.u. unit-cell volume = 1045.6629 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.725200 celldm(2)= 1.000000 celldm(3)= 2.268102 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.268102 ) 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 0.440897 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1469658), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1469658), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1469658), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1469658), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1469658), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1469658), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1469658), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1469658), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1469658), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1469658), 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: 103001 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 45545 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 318, 70) NL pseudopotentials 0.44 Mb ( 159, 181) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2860) G-vector shells 0.01 Mb ( 1374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 318, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.39 Mb ( 181, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.94545, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 9.2 secs total energy = -408.58811565 Ry Harris-Foulkes estimate = -411.04070872 Ry estimated scf accuracy < 3.12353402 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 5.2 total cpu time spent up to now is 14.3 secs total energy = -406.75527759 Ry Harris-Foulkes estimate = -413.68224959 Ry estimated scf accuracy < 22.97537670 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.2 secs total energy = -409.87106801 Ry Harris-Foulkes estimate = -410.89382608 Ry estimated scf accuracy < 4.79789001 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 2.5 total cpu time spent up to now is 22.4 secs total energy = -410.42445869 Ry Harris-Foulkes estimate = -410.44272219 Ry estimated scf accuracy < 0.20413714 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 5.0 total cpu time spent up to now is 26.4 secs total energy = -410.42815834 Ry Harris-Foulkes estimate = -410.43819177 Ry estimated scf accuracy < 0.13128184 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.1 total cpu time spent up to now is 29.1 secs total energy = -410.40664128 Ry Harris-Foulkes estimate = -410.43011453 Ry estimated scf accuracy < 0.09260728 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.5 total cpu time spent up to now is 32.3 secs total energy = -410.41005143 Ry Harris-Foulkes estimate = -410.41386543 Ry estimated scf accuracy < 0.01718431 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 5.2 total cpu time spent up to now is 36.3 secs total energy = -410.41192955 Ry Harris-Foulkes estimate = -410.41237508 Ry estimated scf accuracy < 0.00391270 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 39.5 secs total energy = -410.41140827 Ry Harris-Foulkes estimate = -410.41203725 Ry estimated scf accuracy < 0.00240138 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 4.7 total cpu time spent up to now is 43.2 secs total energy = -410.41160387 Ry Harris-Foulkes estimate = -410.41162434 Ry estimated scf accuracy < 0.00025594 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.5 total cpu time spent up to now is 46.3 secs total energy = -410.41156871 Ry Harris-Foulkes estimate = -410.41162201 Ry estimated scf accuracy < 0.00018578 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 3.1 total cpu time spent up to now is 49.7 secs total energy = -410.41158545 Ry Harris-Foulkes estimate = -410.41159376 Ry estimated scf accuracy < 0.00002486 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.5 secs total energy = -410.41158959 Ry Harris-Foulkes estimate = -410.41159013 Ry estimated scf accuracy < 0.00000186 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.6 total cpu time spent up to now is 57.1 secs total energy = -410.41158994 Ry Harris-Foulkes estimate = -410.41158998 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 60.8 secs total energy = -410.41158997 Ry Harris-Foulkes estimate = -410.41158997 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 64.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5691 PWs) bands (ev): -18.2900 -18.2900 -17.8011 -17.8011 -17.7968 -17.7968 -7.8504 -7.8504 -5.0616 -5.0616 -4.3650 -4.3650 -4.3340 -4.3340 -3.7480 -3.7480 -3.6052 -3.6052 -2.8518 -2.8518 -2.7727 -2.7727 -2.4802 -2.4802 -2.2091 -2.2091 -2.1302 -2.1302 -1.8903 -1.8903 2.1191 2.1191 2.1281 2.1281 2.4417 2.4417 2.4596 2.4596 2.4860 2.4860 5.2746 5.2746 6.7389 6.7389 6.9253 6.9253 7.0199 7.0199 7.8367 7.8367 8.3816 8.3816 8.4946 8.4946 8.9325 8.9325 9.0330 9.0330 9.8346 9.8346 10.1180 10.1180 11.1409 11.1409 11.8570 11.8570 12.1259 12.1259 12.7069 12.8214 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 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 0.1470 ( 5694 PWs) bands (ev): -18.2890 -18.2890 -17.8221 -17.8221 -17.7770 -17.7770 -7.8428 -7.8428 -5.0845 -5.0845 -4.4917 -4.4917 -4.2561 -4.2561 -3.8388 -3.8388 -3.3081 -3.3081 -2.9506 -2.9506 -2.8485 -2.8485 -2.2999 -2.2999 -2.2387 -2.2387 -2.1037 -2.1037 -2.0579 -2.0579 2.1191 2.1191 2.1583 2.1583 2.4595 2.4595 2.4859 2.4859 2.4989 2.4989 5.3225 5.3225 6.7715 6.7715 6.9352 6.9352 7.0308 7.0308 7.2890 7.2890 8.3240 8.3240 8.4405 8.4405 9.0127 9.0127 9.1121 9.1121 9.8897 9.8897 10.8287 10.8287 10.8617 10.8617 11.8314 11.8314 11.9019 11.9019 11.9580 11.9580 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 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 ( 5691 PWs) bands (ev): -18.2752 -18.2752 -17.7968 -17.7968 -17.7874 -17.7874 -7.9007 -7.9007 -5.0775 -5.0775 -4.5690 -4.5690 -4.3304 -4.3304 -3.8071 -3.8071 -3.6180 -3.6180 -2.8201 -2.8201 -2.7436 -2.7436 -2.4488 -2.4488 -2.1782 -2.1782 -2.0489 -2.0489 -1.7707 -1.7707 2.1210 2.1210 2.1343 2.1343 2.4567 2.4567 2.4604 2.4604 2.4838 2.4838 5.2617 5.2617 6.6843 6.6843 6.7292 6.7292 6.8133 6.8133 7.7814 7.7814 7.9638 7.9638 8.2120 8.2120 8.5614 8.5614 8.7398 8.7398 10.2473 10.2473 10.3905 10.3905 11.5701 11.5701 11.9161 11.9161 12.5053 12.5054 12.7082 12.7085 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 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 0.1470 ( 5700 PWs) bands (ev): -18.2743 -18.2743 -17.8128 -17.8128 -17.7723 -17.7723 -7.8935 -7.8935 -5.1047 -5.1047 -4.6253 -4.6253 -4.3152 -4.3152 -3.8008 -3.8008 -3.5005 -3.5005 -2.8845 -2.8845 -2.7731 -2.7731 -2.3087 -2.3087 -2.2022 -2.2022 -2.0483 -2.0483 -1.8792 -1.8792 2.1210 2.1210 2.1586 2.1586 2.4568 2.4568 2.4835 2.4835 2.5208 2.5208 5.3440 5.3440 6.6550 6.6550 6.7609 6.7609 6.8282 6.8282 7.2506 7.2506 7.9109 7.9109 8.1491 8.1491 8.6457 8.6457 8.8258 8.8258 10.3545 10.3545 10.9601 10.9601 11.3140 11.3140 11.6930 11.6930 12.0750 12.0750 12.3078 12.3078 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 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 ( 5699 PWs) bands (ev): -18.2408 -18.2408 -17.7877 -17.7877 -17.7660 -17.7660 -8.0128 -8.0128 -5.1609 -5.1609 -4.8703 -4.8703 -4.4467 -4.4467 -3.8136 -3.8136 -3.6337 -3.6337 -2.7543 -2.7543 -2.6822 -2.6822 -2.3770 -2.3770 -2.2089 -2.2089 -1.8674 -1.8674 -1.5030 -1.5030 2.1228 2.1228 2.1392 2.1392 2.4428 2.4428 2.4834 2.4834 2.5167 2.5167 5.2185 5.2185 6.2180 6.2180 6.4537 6.4537 6.6953 6.6953 7.1796 7.1796 7.6677 7.6677 7.7439 7.7439 7.9116 7.9116 8.2502 8.2502 10.4541 10.4541 11.4360 11.4360 11.8073 11.8073 12.2409 12.2409 13.1776 13.1776 13.1939 13.1940 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 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 0.1470 ( 5700 PWs) bands (ev): -18.2404 -18.2404 -17.7926 -17.7926 -17.7617 -17.7617 -8.0063 -8.0063 -5.2223 -5.2223 -4.8331 -4.8331 -4.4558 -4.4558 -3.7555 -3.7555 -3.6425 -3.6425 -2.7739 -2.7739 -2.7250 -2.7250 -2.3170 -2.3170 -2.1907 -2.1907 -1.8569 -1.8569 -1.5745 -1.5745 2.1230 2.1230 2.1538 2.1538 2.4432 2.4432 2.4849 2.4849 2.5807 2.5807 5.4009 5.4009 6.1942 6.1942 6.4598 6.4598 6.5859 6.5859 7.1367 7.1367 7.2035 7.2035 7.6615 7.6615 7.9884 7.9884 8.3470 8.3470 10.7686 10.7686 11.4632 11.4632 11.7528 11.7528 12.2805 12.2805 12.5294 12.5294 13.1523 13.1523 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 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 ( 5681 PWs) bands (ev): -18.2123 -18.2123 -17.7811 -17.7811 -17.7486 -17.7486 -8.1015 -8.1015 -5.2740 -5.2740 -5.0804 -5.0804 -4.4932 -4.4932 -3.7862 -3.7862 -3.6357 -3.6357 -2.7242 -2.7242 -2.5710 -2.5710 -2.3522 -2.3522 -2.2634 -2.2634 -1.7387 -1.7387 -1.3085 -1.3085 2.1214 2.1214 2.1354 2.1354 2.4274 2.4274 2.4878 2.4878 2.5737 2.5737 5.1580 5.1580 5.9499 5.9499 6.2016 6.2016 6.6487 6.6487 6.6702 6.6702 7.3948 7.3948 7.4122 7.4122 7.6730 7.6730 7.9186 7.9186 10.3985 10.3985 11.8721 11.8721 12.4942 12.4942 12.4959 12.4959 13.2856 13.2856 13.7167 13.7168 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 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 0.1470 ( 5699 PWs) bands (ev): -18.2122 -18.2122 -17.7775 -17.7775 -17.7524 -17.7524 -8.0956 -8.0956 -5.3715 -5.3715 -4.9731 -4.9731 -4.5186 -4.5186 -3.7487 -3.7487 -3.6482 -3.6482 -2.7275 -2.7275 -2.6233 -2.6233 -2.3993 -2.3993 -2.1613 -2.1613 -1.7128 -1.7128 -1.3721 -1.3721 2.1221 2.1221 2.1452 2.1452 2.4287 2.4287 2.4889 2.4889 2.6409 2.6409 5.4552 5.4552 5.9094 5.9094 6.2046 6.2046 6.2746 6.2746 6.8386 6.8386 7.0907 7.0907 7.3203 7.3203 7.5510 7.5510 8.0208 8.0208 10.5621 10.5621 12.0194 12.0194 12.4977 12.4977 12.5787 12.5787 13.2635 13.2635 13.5131 13.5131 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 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 ( 5686 PWs) bands (ev): -18.2614 -18.2614 -17.7919 -17.7919 -17.7781 -17.7781 -7.9321 -7.9321 -5.0945 -5.0945 -4.6527 -4.6527 -4.3735 -4.3735 -3.8364 -3.8364 -3.6358 -3.6358 -2.8909 -2.8909 -2.6688 -2.6688 -2.4834 -2.4834 -2.2078 -2.2078 -1.9873 -1.9873 -1.6640 -1.6640 2.1225 2.1225 2.1379 2.1379 2.4538 2.4538 2.4742 2.4742 2.4888 2.4888 5.2654 5.2654 6.3789 6.3789 6.7231 6.7231 6.9158 6.9158 7.5730 7.5730 7.7782 7.7782 8.1600 8.1600 8.2259 8.2259 8.8317 8.8317 10.3978 10.3978 10.7075 10.7075 11.7474 11.7474 11.8076 11.8076 12.5409 12.5410 12.6973 12.6974 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 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 0.1470 ( 5703 PWs) bands (ev): -18.2607 -18.2607 -17.8038 -17.8038 -17.7669 -17.7669 -7.9251 -7.9251 -5.1270 -5.1270 -4.6873 -4.6873 -4.3656 -4.3656 -3.8126 -3.8126 -3.5482 -3.5482 -2.9714 -2.9714 -2.6928 -2.6928 -2.3511 -2.3511 -2.2440 -2.2440 -1.9685 -1.9685 -1.7562 -1.7562 2.1225 2.1225 2.1588 2.1588 2.4546 2.4546 2.4836 2.4836 2.5414 2.5414 5.3757 5.3757 6.3697 6.3697 6.7064 6.7064 6.9289 6.9289 7.2267 7.2267 7.5305 7.5305 8.1750 8.1750 8.2597 8.2597 8.9120 8.9120 10.7610 10.7610 11.0041 11.0041 11.1856 11.1856 11.6971 11.6971 12.5194 12.5194 12.5805 12.5805 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 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 ( 5693 PWs) bands (ev): -18.2297 -18.2297 -17.7811 -17.7811 -17.7572 -17.7572 -8.0050 -8.0050 -5.1555 -5.1555 -4.8504 -4.8504 -4.4783 -4.4783 -3.8410 -3.8410 -3.6610 -3.6610 -2.8947 -2.8947 -2.6316 -2.6316 -2.4617 -2.4617 -2.2769 -2.2769 -1.9042 -1.9042 -1.5223 -1.5223 2.1248 2.1248 2.1431 2.1431 2.4447 2.4447 2.4859 2.4859 2.5242 2.5242 5.2657 5.2657 6.1231 6.1231 6.7044 6.7044 6.7132 6.7132 7.1247 7.1247 7.6947 7.6947 7.7821 7.7821 7.9341 7.9341 8.5486 8.5486 10.5157 10.5157 11.3925 11.3925 11.8005 11.8005 11.8113 11.8113 12.9979 12.9980 13.2015 13.2015 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 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 0.1470 ( 5703 PWs) bands (ev): -18.2293 -18.2293 -17.7840 -17.7840 -17.7547 -17.7547 -7.9985 -7.9985 -5.2120 -5.2120 -4.8192 -4.8192 -4.4899 -4.4899 -3.7965 -3.7965 -3.6378 -3.6378 -2.9484 -2.9484 -2.6660 -2.6660 -2.3871 -2.3871 -2.2781 -2.2781 -1.8675 -1.8675 -1.6046 -1.6046 2.1251 2.1251 2.1579 2.1579 2.4453 2.4453 2.4885 2.4885 2.5879 2.5879 5.4579 5.4579 6.1002 6.1002 6.5832 6.5832 6.7334 6.7334 7.1060 7.1060 7.1765 7.1765 7.8638 7.8638 7.8790 7.8790 8.6467 8.6467 10.6320 10.6320 11.2061 11.2061 11.7703 11.7703 12.3972 12.3972 12.9733 12.9733 13.1271 13.1272 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 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 ( 5690 PWs) bands (ev): -18.2035 -18.2035 -17.7729 -17.7729 -17.7403 -17.7403 -8.0656 -8.0656 -5.2321 -5.2321 -5.0129 -5.0129 -4.5390 -4.5390 -3.8131 -3.8131 -3.6651 -3.6651 -2.8629 -2.8629 -2.5939 -2.5939 -2.4133 -2.4133 -2.3434 -2.3434 -1.8790 -1.8790 -1.4676 -1.4676 2.1278 2.1278 2.1443 2.1443 2.4346 2.4346 2.4938 2.4938 2.5572 2.5572 5.2597 5.2597 6.1044 6.1044 6.3780 6.3780 6.6866 6.6866 6.9091 6.9091 7.5800 7.5800 7.6364 7.6364 7.6903 7.6903 8.1509 8.1509 10.4334 10.4334 11.5346 11.5346 11.9297 11.9297 12.4803 12.4803 12.6988 12.6988 12.9869 12.9869 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 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 0.1470 ( 5694 PWs) bands (ev): -18.2035 -18.2035 -17.7691 -17.7691 -17.7442 -17.7442 -8.0597 -8.0597 -5.3153 -5.3153 -4.9261 -4.9261 -4.5664 -4.5664 -3.7628 -3.7628 -3.6725 -3.6725 -2.8821 -2.8821 -2.6421 -2.6421 -2.4571 -2.4571 -2.2390 -2.2390 -1.8498 -1.8498 -1.5393 -1.5393 2.1277 2.1277 2.1558 2.1558 2.4353 2.4353 2.4946 2.4946 2.6248 2.6248 5.5501 5.5501 6.0742 6.0742 6.3667 6.3667 6.4369 6.4369 6.9727 6.9727 7.1213 7.1213 7.5205 7.5205 7.7681 7.7681 8.2525 8.2525 10.3958 10.3958 11.3695 11.3695 12.1495 12.1495 12.6549 12.6549 12.9094 12.9094 13.5369 13.5369 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 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 ( 5680 PWs) bands (ev): -18.2043 -18.2043 -17.7661 -17.7661 -17.7374 -17.7374 -7.9899 -7.9899 -5.1576 -5.1576 -4.8329 -4.8329 -4.5474 -4.5474 -3.8827 -3.8827 -3.7067 -3.7067 -3.0271 -3.0271 -2.6682 -2.6682 -2.5587 -2.5587 -2.3955 -2.3955 -2.0411 -2.0411 -1.6536 -1.6536 2.1331 2.1331 2.1503 2.1503 2.4463 2.4463 2.4968 2.4968 2.5299 2.5299 5.3924 5.3924 6.2041 6.2041 6.7323 6.7323 6.9037 6.9037 7.2191 7.2191 7.7437 7.7437 7.8397 7.8397 8.0444 8.0444 8.7895 8.7895 10.6341 10.6341 10.9098 10.9098 11.2787 11.2787 12.2761 12.2761 12.6288 12.6289 12.7264 12.7264 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 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 0.1470 ( 5684 PWs) bands (ev): -18.2042 -18.2042 -17.7650 -17.7650 -17.7387 -17.7387 -7.9837 -7.9837 -5.2051 -5.2051 -4.8079 -4.8079 -4.5670 -4.5670 -3.8761 -3.8761 -3.6144 -3.6144 -3.0933 -3.0933 -2.7247 -2.7247 -2.4963 -2.4963 -2.3837 -2.3837 -1.9824 -1.9824 -1.7515 -1.7515 2.1326 2.1326 2.1662 2.1662 2.4466 2.4466 2.5000 2.5000 2.5945 2.5945 5.6203 5.6203 6.1825 6.1825 6.6071 6.6071 6.9283 6.9283 7.1553 7.1553 7.2292 7.2292 7.9589 7.9589 7.9924 7.9924 8.8934 8.8934 10.1900 10.1900 10.8629 10.8629 12.1072 12.1072 12.2907 12.2907 12.7764 12.7764 13.1749 13.1751 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 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 ( 5671 PWs) bands (ev): -18.1837 -18.1837 -17.7542 -17.7542 -17.7214 -17.7214 -7.9808 -7.9808 -5.1729 -5.1729 -4.8564 -4.8564 -4.6039 -4.6039 -3.8656 -3.8656 -3.7220 -3.7220 -3.1088 -3.1088 -2.6746 -2.6746 -2.5473 -2.5473 -2.4851 -2.4851 -2.2240 -2.2240 -1.8323 -1.8323 2.1416 2.1416 2.1554 2.1554 2.4457 2.4457 2.5088 2.5088 2.5267 2.5267 5.5336 5.5336 6.4576 6.4576 6.7470 6.7470 6.7678 6.7678 7.4368 7.4368 7.7493 7.7493 7.9122 7.9122 8.1599 8.1599 8.6259 8.6259 10.4833 10.4833 10.8720 10.8720 11.1591 11.1591 11.5223 11.5223 12.3435 12.3435 13.0761 13.0761 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 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 0.1470 ( 5670 PWs) bands (ev): -18.1837 -18.1837 -17.7500 -17.7500 -17.7256 -17.7256 -7.9748 -7.9748 -5.2157 -5.2157 -4.8264 -4.8264 -4.6338 -4.6338 -3.8858 -3.8858 -3.6017 -3.6017 -3.1419 -3.1419 -2.7364 -2.7364 -2.5805 -2.5805 -2.4018 -2.4018 -2.1552 -2.1552 -1.9457 -1.9457 2.1400 2.1400 2.1723 2.1723 2.4454 2.4454 2.5105 2.5105 2.5936 2.5936 5.8139 5.8139 6.4562 6.4562 6.5808 6.5808 6.7952 6.7952 7.1942 7.1942 7.4129 7.4129 7.8593 7.8593 8.2852 8.2852 8.7348 8.7348 9.9605 9.9605 10.4070 10.4070 11.9017 11.9017 12.3183 12.3183 13.0636 13.0636 13.2649 13.2649 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 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 ( 5672 PWs) bands (ev): -18.1676 -18.1676 -17.7391 -17.7391 -17.7061 -17.7061 -7.9080 -7.9080 -5.1868 -5.1868 -4.7436 -4.7436 -4.5927 -4.5927 -3.8406 -3.8406 -3.7423 -3.7423 -3.2793 -3.2793 -2.7885 -2.7885 -2.6650 -2.6650 -2.5588 -2.5588 -2.5336 -2.5336 -2.1240 -2.1240 2.1511 2.1511 2.1584 2.1584 2.4509 2.4509 2.5034 2.5034 2.5262 2.5262 5.8332 5.8332 6.7925 6.7925 6.7998 6.7998 6.9847 6.9847 7.8135 7.8135 7.8278 7.8278 8.0241 8.0241 8.6520 8.6520 8.9182 8.9182 10.4832 10.4832 10.4986 10.4986 10.7758 10.7758 10.9067 10.9067 12.1190 12.1190 13.0979 13.0979 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 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 0.1470 ( 5642 PWs) bands (ev): -18.1676 -18.1676 -17.7346 -17.7346 -17.7106 -17.7106 -7.9020 -7.9020 -5.2026 -5.2026 -4.7642 -4.7642 -4.5956 -4.5956 -3.9932 -3.9932 -3.4272 -3.4272 -3.3139 -3.3139 -2.8219 -2.8219 -2.7254 -2.7254 -2.5976 -2.5976 -2.3653 -2.3653 -2.2817 -2.2817 2.1488 2.1488 2.1806 2.1806 2.4503 2.4503 2.5247 2.5247 2.5736 2.5736 6.1164 6.1164 6.6618 6.6618 6.8273 6.8273 7.0233 7.0233 7.2783 7.2783 7.7747 7.7747 7.9675 7.9675 8.7726 8.7726 9.0203 9.0203 9.7111 9.7111 9.7970 9.7970 11.9905 11.9905 12.0707 12.0707 12.7029 12.7029 13.5397 13.5397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4232 ev ! total energy = -410.41158997 Ry Harris-Foulkes estimate = -410.41158997 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.39036682 Ry hartree contribution = 100.61855738 Ry xc contribution = -127.14464878 Ry ewald contribution = -264.49513175 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Ba3ZnN2O.save init_run : 1.34s CPU 1.44s WALL ( 1 calls) electrons : 59.37s CPU 60.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.92s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.52s CPU 49.21s WALL ( 16 calls) sum_band : 8.80s CPU 8.90s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.07s WALL ( 17 calls) newd : 1.98s CPU 2.02s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 660 calls) cegterg : 46.12s CPU 46.70s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.60s WALL ( 320 calls) addusdens : 1.48s CPU 1.49s WALL ( 16 calls) Called by *egterg: h_psi : 27.11s CPU 27.48s WALL ( 1530 calls) s_psi : 2.29s CPU 2.25s WALL ( 1530 calls) g_psi : 0.05s CPU 0.06s WALL ( 1190 calls) cdiaghg : 12.26s CPU 12.52s WALL ( 1510 calls) cegterg:over : 1.78s CPU 1.71s WALL ( 1190 calls) cegterg:upda : 1.50s CPU 1.49s WALL ( 1190 calls) cegterg:last : 0.50s CPU 0.49s WALL ( 320 calls) cdiaghg:chol : 0.69s CPU 0.72s WALL ( 1510 calls) cdiaghg:inve : 0.38s CPU 0.46s WALL ( 1510 calls) cdiaghg:para : 0.88s CPU 0.82s WALL ( 3020 calls) Called by h_psi: h_psi:vloc : 22.43s CPU 22.76s WALL ( 1530 calls) h_psi:vnl : 4.57s CPU 4.60s WALL ( 1530 calls) add_vuspsi : 2.39s CPU 2.40s WALL ( 1530 calls) General routines calbec : 2.96s CPU 3.02s WALL ( 1850 calls) fft : 0.16s CPU 0.16s WALL ( 511 calls) ffts : 0.02s CPU 0.03s WALL ( 132 calls) fftw : 25.14s CPU 25.49s WALL ( 269524 calls) interpolate : 0.06s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 9.11s CPU 9.25s WALL ( 270167 calls) PWSCF : 1m 4.59s CPU 1m 6.77s WALL This run was terminated on: 13:54:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=