Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 37 23 6 2335 1137 176 Max 38 24 7 2344 1160 185 Sum 1347 845 247 84175 41331 6543 bravais-lattice index = 14 lattice parameter (alat) = 6.7671 a.u. unit-cell volume = 865.4567 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 6.767109 celldm(2)= 1.149400 celldm(3)= 2.429768 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 1.149400 0.000000 ) a(3) = ( 0.000000 0.000000 2.429768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.870019 -0.000000 ) b(3) = ( 0.000000 0.000000 0.411562 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion 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 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1371873), wk = 0.0158730 k( 3) = ( 0.0000000 0.1450032 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1450032 0.1371873), wk = 0.0158730 k( 5) = ( 0.0000000 0.2900065 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2900065 0.1371873), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4350097 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4350097 0.1371873), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1371873), wk = 0.0317460 k( 11) = ( 0.1428571 0.1450032 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1450032 0.1371873), wk = 0.0317460 k( 13) = ( 0.1428571 0.2900065 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2900065 0.1371873), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4350097 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4350097 0.1371873), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1371873), wk = 0.0317460 k( 19) = ( 0.2857143 0.1450032 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1450032 0.1371873), wk = 0.0317460 k( 21) = ( 0.2857143 0.2900065 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2900065 0.1371873), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4350097 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4350097 0.1371873), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1371873), wk = 0.0317460 k( 27) = ( 0.4285714 0.1450032 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1450032 0.1371873), wk = 0.0317460 k( 29) = ( 0.4285714 0.2900065 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2900065 0.1371873), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4350097 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4350097 0.1371873), wk = 0.0317460 k( 33) = ( 0.0000000 0.1450032 -0.1371873), wk = 0.0158730 k( 34) = ( 0.0000000 0.2900065 -0.1371873), wk = 0.0158730 k( 35) = ( -0.1428571 0.1450032 -0.1371873), wk = 0.0317460 k( 36) = ( -0.1428571 0.2900065 -0.1371873), wk = 0.0317460 k( 37) = ( -0.2857143 0.1450032 -0.1371873), wk = 0.0317460 k( 38) = ( -0.2857143 0.2900065 -0.1371873), wk = 0.0317460 k( 39) = ( -0.4285714 0.1450032 -0.1371873), wk = 0.0317460 k( 40) = ( -0.4285714 0.2900065 -0.1371873), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 84175 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 41331 G-vectors FFT dimensions: ( 32, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 310, 40) NL pseudopotentials 0.21 Mb ( 155, 88) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 1190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 310, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 31.99561, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.3 secs total energy = -119.53856067 Ry Harris-Foulkes estimate = -121.19141330 Ry estimated scf accuracy < 2.12323931 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-03, avg # of iterations = 4.3 total cpu time spent up to now is 9.2 secs total energy = -119.20377642 Ry Harris-Foulkes estimate = -122.15347096 Ry estimated scf accuracy < 7.88568812 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-03, avg # of iterations = 3.3 total cpu time spent up to now is 12.7 secs total energy = -120.65707138 Ry Harris-Foulkes estimate = -120.70095352 Ry estimated scf accuracy < 0.15359170 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.3 secs total energy = -120.67028399 Ry Harris-Foulkes estimate = -120.68021589 Ry estimated scf accuracy < 0.03963432 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.2 total cpu time spent up to now is 17.5 secs total energy = -120.66586848 Ry Harris-Foulkes estimate = -120.67261346 Ry estimated scf accuracy < 0.01494501 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 4.5 total cpu time spent up to now is 21.5 secs total energy = -120.67080433 Ry Harris-Foulkes estimate = -120.67154626 Ry estimated scf accuracy < 0.00329457 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.8 total cpu time spent up to now is 23.8 secs total energy = -120.67058617 Ry Harris-Foulkes estimate = -120.67097954 Ry estimated scf accuracy < 0.00113095 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 3.6 total cpu time spent up to now is 27.0 secs total energy = -120.67082933 Ry Harris-Foulkes estimate = -120.67083402 Ry estimated scf accuracy < 0.00001584 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 4.0 total cpu time spent up to now is 30.6 secs total energy = -120.67083386 Ry Harris-Foulkes estimate = -120.67083720 Ry estimated scf accuracy < 0.00000887 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -120.67083486 Ry Harris-Foulkes estimate = -120.67083513 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.7 total cpu time spent up to now is 36.7 secs total energy = -120.67083504 Ry Harris-Foulkes estimate = -120.67083508 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs total energy = -120.67083505 Ry Harris-Foulkes estimate = -120.67083506 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-11, avg # of iterations = 3.5 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5187 PWs) bands (ev): -9.9044 -9.9044 -9.3183 -9.3183 -9.2834 -9.2834 -8.7778 -8.7778 -0.0387 -0.0387 0.6473 0.6473 0.7408 0.7408 0.8008 0.8008 1.9629 1.9629 2.2325 2.2325 2.9692 2.9692 2.9717 2.9717 3.4353 3.4353 3.5996 3.5996 4.2810 4.2810 4.6086 4.6086 5.8325 5.8325 7.7039 7.7039 8.0255 8.0255 8.2151 8.2151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1372 ( 5191 PWs) bands (ev): -9.8390 -9.8390 -9.5497 -9.5497 -9.1051 -9.1051 -8.7885 -8.7885 -0.1396 -0.1396 0.6490 0.6490 0.7457 0.7457 0.9928 0.9928 1.9940 1.9940 2.2179 2.2179 2.7684 2.7684 2.9289 2.9289 3.4855 3.4855 3.7913 3.7913 4.1219 4.1219 4.5791 4.5791 5.8326 5.8326 7.7758 7.7758 7.9205 7.9205 8.1125 8.1125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1450-0.0000 ( 5179 PWs) bands (ev): -9.7917 -9.7917 -9.3177 -9.3177 -9.1715 -9.1715 -8.6624 -8.6624 -0.2401 -0.2401 0.6680 0.6680 0.7155 0.7155 0.8800 0.8800 1.9039 1.9039 1.9076 1.9076 2.6312 2.6312 2.9848 2.9848 3.2429 3.2429 3.6240 3.6240 4.0968 4.0968 4.1178 4.1178 6.5421 6.5421 7.5261 7.5261 7.8595 7.8595 7.9027 7.9027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1450 0.1372 ( 5187 PWs) bands (ev): -9.7214 -9.7214 -9.5006 -9.5006 -9.0481 -9.0481 -8.6722 -8.6722 -0.2755 -0.2755 0.6684 0.6684 0.7929 0.7929 0.9041 0.9041 1.8648 1.8648 1.9618 1.9618 2.3618 2.3618 3.0626 3.0626 3.3278 3.3278 3.7488 3.7488 3.9974 3.9974 4.1204 4.1204 6.5298 6.5298 7.4118 7.4118 7.8610 7.8610 7.9404 7.9405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2900-0.0000 ( 5152 PWs) bands (ev): -9.5787 -9.5787 -9.3375 -9.3375 -8.8448 -8.8448 -8.4668 -8.4668 -0.2149 -0.2149 0.5529 0.5529 0.6816 0.6816 0.8442 0.8442 1.3048 1.3048 1.7828 1.7828 2.2989 2.2989 2.5146 2.5146 2.7942 2.7942 3.0173 3.0173 3.7100 3.7100 3.9500 3.9500 7.3083 7.3083 7.5248 7.5248 7.6943 7.6943 7.8355 7.8355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2900 0.1372 ( 5180 PWs) bands (ev): -9.5295 -9.5295 -9.4097 -9.4097 -8.8142 -8.8142 -8.4745 -8.4745 -0.1975 -0.1975 0.6562 0.6562 0.6863 0.6863 0.8730 0.8730 1.2991 1.2991 1.6798 1.6798 1.9011 1.9011 2.3174 2.3174 3.0644 3.0644 3.3696 3.3696 3.7721 3.7721 3.9217 3.9217 7.3704 7.3704 7.5252 7.5252 7.6751 7.6751 7.6994 7.6994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4350 0.0000 ( 5162 PWs) bands (ev): -9.4179 -9.4179 -9.4179 -9.4179 -8.5080 -8.5080 -8.5080 -8.5080 0.5132 0.5132 0.5132 0.5132 0.6406 0.6406 0.6406 0.6406 0.8721 0.8721 0.8721 0.8721 2.3025 2.3025 2.3025 2.3025 2.6703 2.6703 2.6703 2.6703 3.8292 3.8292 3.8292 3.8292 7.2114 7.2114 7.2114 7.2114 8.4388 8.4388 8.4388 8.4388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4350 0.1372 ( 5154 PWs) bands (ev): -9.4173 -9.4173 -9.4173 -9.4173 -8.5091 -8.5091 -8.5091 -8.5091 0.6142 0.6142 0.6142 0.6142 0.6868 0.6868 0.6868 0.6868 0.8723 0.8723 0.8723 0.8723 1.7023 1.7023 1.7023 1.7023 3.1854 3.1854 3.1854 3.1854 3.8461 3.8461 3.8461 3.8461 7.2544 7.2544 7.2544 7.2544 8.3176 8.3177 8.3177 8.3177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5167 PWs) bands (ev): -9.7760 -9.7760 -9.2608 -9.2608 -9.2573 -9.2573 -8.7853 -8.7853 0.2380 0.2380 0.6922 0.6922 0.7084 0.7084 0.7988 0.7988 1.9533 1.9533 2.4954 2.4954 2.7635 2.7635 3.0518 3.0518 3.1700 3.1700 3.4075 3.4075 3.5524 3.5524 4.0489 4.0489 6.5821 6.5821 8.0002 8.0002 8.0611 8.0611 8.2573 8.2573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1372 ( 5177 PWs) bands (ev): -9.7146 -9.7146 -9.4763 -9.4763 -9.0972 -9.0972 -8.7904 -8.7904 0.1280 0.1280 0.6684 0.6684 0.7591 0.7591 0.9555 0.9555 2.0789 2.0789 2.3998 2.3998 2.6129 2.6129 2.9425 2.9425 3.1010 3.1010 3.5144 3.5144 3.7592 3.7592 3.9357 3.9357 6.5747 6.5747 7.9681 7.9681 8.1104 8.1104 8.1976 8.1976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1450-0.0000 ( 5176 PWs) bands (ev): -9.6695 -9.6695 -9.2580 -9.2580 -9.1437 -9.1437 -8.6635 -8.6635 -0.0468 -0.0468 0.6669 0.6669 0.6901 0.6901 1.0092 1.0092 1.5533 1.5533 2.3559 2.3559 2.6362 2.6362 2.8540 2.8540 2.9918 2.9918 3.4407 3.4407 3.6015 3.6015 3.9332 3.9332 6.6817 6.6817 7.7901 7.7901 7.9376 7.9376 8.0360 8.0360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1450 0.1372 ( 5172 PWs) bands (ev): -9.6040 -9.6040 -9.4226 -9.4226 -9.0392 -9.0392 -8.6683 -8.6683 -0.0825 -0.0825 0.6555 0.6555 0.8160 0.8160 0.9748 0.9748 1.5602 1.5602 2.2998 2.2998 2.5105 2.5105 2.9303 2.9303 3.0689 3.0689 3.4275 3.4275 3.5584 3.5584 3.9470 3.9470 6.6944 6.6944 7.7437 7.7437 7.9492 7.9492 8.0163 8.0163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2900-0.0000 ( 5155 PWs) bands (ev): -9.4795 -9.4795 -9.2724 -9.2724 -8.8058 -8.8058 -8.4497 -8.4497 -0.1493 -0.1493 0.6391 0.6391 0.6667 0.6667 0.8592 0.8592 1.0033 1.0033 2.1124 2.1124 2.3932 2.3932 2.6347 2.6347 2.7720 2.7720 2.9497 2.9497 3.3219 3.3219 3.4870 3.4870 7.2434 7.2434 7.3639 7.3639 7.6173 7.6173 8.2605 8.2605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2900 0.1372 ( 5181 PWs) bands (ev): -9.4395 -9.4395 -9.3287 -9.3287 -8.7853 -8.7853 -8.4539 -8.4539 -0.1466 -0.1466 0.6406 0.6406 0.7579 0.7579 0.8622 0.8622 0.9996 0.9996 2.0344 2.0344 2.1027 2.1027 2.5518 2.5518 2.9518 2.9518 3.0532 3.0532 3.3491 3.3491 3.5618 3.5618 7.2656 7.2656 7.3504 7.3504 7.5584 7.5584 8.3531 8.3532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4350 0.0000 ( 5182 PWs) bands (ev): -9.3414 -9.3414 -9.3393 -9.3393 -8.4822 -8.4822 -8.4604 -8.4604 0.2657 0.2657 0.2924 0.2924 0.7059 0.7059 0.7263 0.7263 1.0829 1.0829 1.0865 1.0865 2.3923 2.3923 2.4294 2.4294 2.7302 2.7302 2.8475 2.8475 3.2137 3.2137 3.3632 3.3632 7.2690 7.2690 7.2824 7.2824 7.8986 7.8986 7.9435 7.9435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4350 0.1372 ( 5156 PWs) bands (ev): -9.3409 -9.3409 -9.3388 -9.3388 -8.4830 -8.4830 -8.4612 -8.4612 0.2565 0.2565 0.2842 0.2842 0.8308 0.8308 0.8498 0.8498 1.0535 1.0535 1.0551 1.0551 2.0340 2.0340 2.0468 2.0468 2.8988 2.8988 3.0526 3.0526 3.3383 3.3383 3.5026 3.5026 7.2162 7.2162 7.2332 7.2332 7.9815 7.9815 8.0240 8.0240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5185 PWs) bands (ev): -9.4586 -9.4586 -9.1956 -9.1956 -9.1541 -9.1541 -8.8047 -8.8047 0.7017 0.7017 0.7754 0.7754 0.8769 0.8769 1.1133 1.1133 1.7408 1.7408 1.8907 1.8907 2.2975 2.2975 2.4110 2.4110 3.2477 3.2477 3.2799 3.2799 3.4592 3.4592 3.8911 3.8911 7.4459 7.4459 7.6620 7.6620 8.0296 8.0296 8.3317 8.3317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1372 ( 5158 PWs) bands (ev): -9.4152 -9.4152 -9.3038 -9.3038 -9.0894 -9.0894 -8.8048 -8.8048 0.7429 0.7429 0.8130 0.8130 0.8803 0.8803 1.0115 1.0115 1.7103 1.7103 1.9029 1.9029 2.3702 2.3702 2.4300 2.4300 2.9868 2.9868 3.4405 3.4405 3.6120 3.6120 3.8055 3.8055 7.4197 7.4197 7.5331 7.5331 8.0180 8.0180 8.3424 8.3424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1450-0.0000 ( 5181 PWs) bands (ev): -9.3805 -9.3805 -9.1461 -9.1461 -9.0629 -9.0629 -8.6695 -8.6695 0.3072 0.3072 0.7123 0.7123 0.8059 0.8059 1.3511 1.3511 1.4208 1.4208 1.7783 1.7783 1.9106 1.9106 2.6121 2.6121 3.0804 3.0804 3.3661 3.3661 3.5794 3.5794 3.8995 3.8995 6.9743 6.9743 7.5936 7.5936 7.8984 7.8984 8.2549 8.2550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1450 0.1372 ( 5157 PWs) bands (ev): -9.3458 -9.3458 -9.2241 -9.2241 -9.0197 -9.0197 -8.6695 -8.6695 0.2975 0.2975 0.7959 0.7959 0.8351 0.8351 1.1966 1.1966 1.3694 1.3694 1.7893 1.7893 1.9863 1.9863 2.7611 2.7611 3.0607 3.0607 3.2519 3.2519 3.5259 3.5259 3.9302 3.9302 7.0343 7.0343 7.5394 7.5394 7.9045 7.9045 8.2323 8.2323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2900-0.0000 ( 5173 PWs) bands (ev): -9.2638 -9.2638 -9.1421 -9.1421 -8.6884 -8.6884 -8.4112 -8.4112 -0.1381 -0.1381 0.3581 0.3581 0.8770 0.8770 0.9365 0.9365 1.4043 1.4043 1.8630 1.8630 1.9027 1.9027 2.5709 2.5709 2.7324 2.7324 2.9057 2.9057 3.2797 3.2797 3.5098 3.5098 7.0636 7.0636 7.1298 7.1298 7.5376 7.5376 8.0438 8.0438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2900 0.1372 ( 5162 PWs) bands (ev): -9.2515 -9.2515 -9.1570 -9.1570 -8.6856 -8.6856 -8.4114 -8.4114 -0.1426 -0.1426 0.3402 0.3402 0.8711 0.8711 1.0477 1.0477 1.3457 1.3457 1.8840 1.8840 1.9488 1.9488 2.4304 2.4304 2.6665 2.6665 3.0500 3.0500 3.2330 3.2330 3.4653 3.4653 7.0432 7.0432 7.2785 7.2785 7.5238 7.5238 8.1453 8.1453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4350 0.0000 ( 5172 PWs) bands (ev): -9.1792 -9.1792 -9.1761 -9.1761 -8.3877 -8.3877 -8.3599 -8.3599 -0.1345 -0.1345 -0.1161 -0.1161 1.1260 1.1260 1.1604 1.1604 1.3850 1.3850 1.3957 1.3957 2.0178 2.0178 2.0531 2.0531 2.7234 2.7234 2.7696 2.7696 3.1110 3.1110 3.1699 3.1699 7.0552 7.0552 7.0750 7.0750 7.7948 7.7948 7.8146 7.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4350 0.1372 ( 5180 PWs) bands (ev): -9.1790 -9.1790 -9.1760 -9.1760 -8.3879 -8.3879 -8.3601 -8.3601 -0.1456 -0.1456 -0.1271 -0.1271 1.1492 1.1492 1.1691 1.1691 1.4944 1.4944 1.5105 1.5105 1.9488 1.9488 1.9635 1.9635 2.5508 2.5508 2.6348 2.6348 3.1961 3.1961 3.2495 3.2495 7.0944 7.0944 7.1045 7.1045 7.9008 7.9008 7.9273 7.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5152 PWs) bands (ev): -9.1840 -9.1840 -9.1239 -9.1239 -9.0566 -9.0566 -8.8647 -8.8647 0.8135 0.8135 0.9740 0.9740 1.0509 1.0509 1.1141 1.1141 1.2211 1.2211 1.6254 1.6254 2.1787 2.1787 2.3452 2.3452 3.1504 3.1504 3.5409 3.5409 3.6473 3.6473 3.8319 3.8319 7.5304 7.5304 7.8705 7.8705 8.0207 8.0207 8.3255 8.3255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1372 ( 5150 PWs) bands (ev): -9.1933 -9.1933 -9.1139 -9.1139 -9.0544 -9.0544 -8.8675 -8.8675 0.7003 0.7003 0.8089 0.8089 1.1074 1.1074 1.2842 1.2842 1.4214 1.4214 1.6256 1.6256 1.9765 1.9765 2.4052 2.4052 3.2204 3.2204 3.5056 3.5056 3.6699 3.6699 3.7882 3.7882 7.2601 7.2601 7.7742 7.7742 8.0056 8.0056 8.3282 8.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1450-0.0000 ( 5168 PWs) bands (ev): -9.1589 -9.1589 -9.1013 -9.1013 -8.8891 -8.8891 -8.7187 -8.7187 0.4573 0.4573 0.7091 0.7091 0.9893 0.9893 1.1226 1.1226 1.2393 1.2393 1.2986 1.2986 2.1508 2.1508 2.4297 2.4297 3.3590 3.3590 3.4754 3.4754 3.5716 3.5716 3.9093 3.9093 7.3992 7.3992 7.4906 7.4906 7.8062 7.8062 7.9700 7.9700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1450 0.1372 ( 5151 PWs) bands (ev): -9.1644 -9.1644 -9.0953 -9.0953 -8.8885 -8.8885 -8.7197 -8.7197 0.4722 0.4722 0.6174 0.6174 0.9358 0.9358 1.1507 1.1507 1.2921 1.2921 1.4649 1.4649 2.0171 2.0171 2.4248 2.4248 3.3981 3.3981 3.4935 3.4935 3.5685 3.5685 3.8894 3.8894 7.3449 7.3449 7.4774 7.4774 7.7517 7.7517 7.9111 7.9111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2900-0.0000 ( 5167 PWs) bands (ev): -9.1044 -9.1044 -9.0681 -9.0681 -8.5153 -8.5153 -8.4056 -8.4056 -0.1813 -0.1813 -0.0214 -0.0214 1.0536 1.0536 1.2040 1.2040 1.3344 1.3344 1.5082 1.5082 2.0327 2.0327 2.4170 2.4170 3.0231 3.0231 3.0723 3.0723 3.2784 3.2784 3.4319 3.4319 7.0618 7.0618 7.2764 7.2764 7.6475 7.6475 7.9378 7.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2900 0.1372 ( 5160 PWs) bands (ev): -9.1062 -9.1062 -9.0664 -9.0664 -8.5150 -8.5150 -8.4057 -8.4057 -0.1683 -0.1683 -0.0237 -0.0237 1.0616 1.0616 1.1369 1.1369 1.3808 1.3808 1.5578 1.5578 1.9780 1.9780 2.3788 2.3788 2.9157 2.9157 3.1645 3.1645 3.2729 3.2729 3.4944 3.4944 7.1151 7.1151 7.3493 7.3493 7.6357 7.6357 7.8680 7.8680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4350 0.0000 ( 5152 PWs) bands (ev): -9.0653 -9.0653 -9.0642 -9.0642 -8.2789 -8.2789 -8.2668 -8.2668 -0.3973 -0.3973 -0.3924 -0.3924 1.1784 1.1784 1.1942 1.1942 1.6647 1.6647 1.7824 1.7824 1.9870 1.9870 2.0798 2.0798 2.7068 2.7068 2.7229 2.7229 2.9915 2.9915 3.0091 3.0091 7.1857 7.1857 7.2009 7.2009 7.8586 7.8586 7.8782 7.8782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4350 0.1372 ( 5182 PWs) bands (ev): -9.0654 -9.0654 -9.0643 -9.0643 -8.2788 -8.2788 -8.2666 -8.2666 -0.3891 -0.3891 -0.3845 -0.3845 1.1983 1.1983 1.2205 1.2205 1.6054 1.6054 1.6988 1.6988 2.0388 2.0388 2.0823 2.0823 2.6248 2.6248 2.6652 2.6652 3.0639 3.0639 3.0860 3.0860 7.2960 7.2960 7.2976 7.2976 7.8304 7.8304 7.8552 7.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1450-0.1372 ( 5187 PWs) bands (ev): -9.7214 -9.7214 -9.5006 -9.5006 -9.0481 -9.0481 -8.6722 -8.6722 -0.2755 -0.2755 0.6684 0.6684 0.7929 0.7929 0.9041 0.9041 1.8648 1.8648 1.9618 1.9618 2.3618 2.3618 3.0626 3.0626 3.3278 3.3278 3.7488 3.7488 3.9974 3.9974 4.1204 4.1204 6.5298 6.5298 7.4118 7.4118 7.8610 7.8610 7.9404 7.9405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2900-0.1372 ( 5180 PWs) bands (ev): -9.5295 -9.5295 -9.4097 -9.4097 -8.8142 -8.8142 -8.4745 -8.4745 -0.1975 -0.1975 0.6562 0.6562 0.6863 0.6863 0.8730 0.8730 1.2991 1.2991 1.6798 1.6798 1.9011 1.9011 2.3174 2.3174 3.0644 3.0644 3.3696 3.3696 3.7721 3.7721 3.9217 3.9217 7.3704 7.3704 7.5252 7.5252 7.6751 7.6751 7.6994 7.6994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1450-0.1372 ( 5172 PWs) bands (ev): -9.6040 -9.6040 -9.4226 -9.4226 -9.0392 -9.0392 -8.6683 -8.6683 -0.0825 -0.0825 0.6555 0.6555 0.8160 0.8160 0.9748 0.9748 1.5602 1.5602 2.2998 2.2998 2.5105 2.5105 2.9303 2.9303 3.0689 3.0689 3.4275 3.4275 3.5584 3.5584 3.9470 3.9470 6.6944 6.6944 7.7437 7.7437 7.9492 7.9492 8.0163 8.0163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2900-0.1372 ( 5181 PWs) bands (ev): -9.4395 -9.4395 -9.3287 -9.3287 -8.7853 -8.7853 -8.4539 -8.4539 -0.1466 -0.1466 0.6406 0.6406 0.7579 0.7579 0.8622 0.8622 0.9996 0.9996 2.0344 2.0344 2.1027 2.1027 2.5518 2.5518 2.9518 2.9518 3.0532 3.0532 3.3491 3.3491 3.5618 3.5618 7.2656 7.2656 7.3504 7.3504 7.5584 7.5584 8.3531 8.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1450-0.1372 ( 5157 PWs) bands (ev): -9.3458 -9.3458 -9.2241 -9.2241 -9.0197 -9.0197 -8.6695 -8.6695 0.2975 0.2975 0.7959 0.7959 0.8351 0.8351 1.1966 1.1966 1.3694 1.3694 1.7893 1.7893 1.9863 1.9863 2.7611 2.7611 3.0607 3.0607 3.2519 3.2519 3.5259 3.5259 3.9302 3.9302 7.0343 7.0343 7.5394 7.5394 7.9045 7.9045 8.2323 8.2323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2900-0.1372 ( 5162 PWs) bands (ev): -9.2515 -9.2515 -9.1570 -9.1570 -8.6856 -8.6856 -8.4114 -8.4114 -0.1426 -0.1426 0.3402 0.3402 0.8711 0.8711 1.0477 1.0477 1.3457 1.3457 1.8840 1.8840 1.9488 1.9488 2.4304 2.4304 2.6665 2.6665 3.0500 3.0500 3.2330 3.2330 3.4653 3.4653 7.0432 7.0432 7.2785 7.2785 7.5238 7.5238 8.1453 8.1453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1450-0.1372 ( 5151 PWs) bands (ev): -9.1644 -9.1644 -9.0953 -9.0953 -8.8885 -8.8885 -8.7197 -8.7197 0.4722 0.4722 0.6174 0.6174 0.9358 0.9358 1.1507 1.1507 1.2921 1.2921 1.4649 1.4649 2.0171 2.0171 2.4248 2.4248 3.3981 3.3981 3.4935 3.4935 3.5685 3.5685 3.8894 3.8894 7.3449 7.3449 7.4774 7.4774 7.7517 7.7517 7.9111 7.9111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2900-0.1372 ( 5160 PWs) bands (ev): -9.1062 -9.1062 -9.0664 -9.0664 -8.5150 -8.5150 -8.4057 -8.4057 -0.1683 -0.1683 -0.0237 -0.0237 1.0616 1.0616 1.1369 1.1369 1.3808 1.3808 1.5578 1.5578 1.9780 1.9780 2.3788 2.3788 2.9157 2.9157 3.1645 3.1645 3.2729 3.2729 3.4944 3.4944 7.1151 7.1151 7.3493 7.3493 7.6357 7.6357 7.8680 7.8680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0165 ev ! total energy = -120.67083505 Ry Harris-Foulkes estimate = -120.67083506 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.97363773 Ry hartree contribution = 31.58104384 Ry xc contribution = -41.97077513 Ry ewald contribution = -80.30746603 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZrBrN.save init_run : 1.44s CPU 1.61s WALL ( 1 calls) electrons : 37.12s CPU 40.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 32.53s CPU 35.55s WALL ( 13 calls) sum_band : 4.29s CPU 4.41s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 0.14s CPU 0.16s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 1080 calls) cegterg : 31.44s CPU 31.99s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.16s WALL ( 520 calls) addusdens : 0.13s CPU 0.13s WALL ( 13 calls) Called by *egterg: h_psi : 20.72s CPU 21.15s WALL ( 2080 calls) s_psi : 0.52s CPU 0.54s WALL ( 2080 calls) g_psi : 0.06s CPU 0.07s WALL ( 1520 calls) cdiaghg : 7.87s CPU 8.04s WALL ( 2040 calls) cegterg:over : 1.07s CPU 1.03s WALL ( 1520 calls) cegterg:upda : 0.95s CPU 0.92s WALL ( 1520 calls) cegterg:last : 0.34s CPU 0.33s WALL ( 520 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 2040 calls) cdiaghg:inve : 0.27s CPU 0.22s WALL ( 2040 calls) cdiaghg:para : 0.45s CPU 0.48s WALL ( 4080 calls) Called by h_psi: h_psi:vloc : 18.80s CPU 19.23s WALL ( 2080 calls) h_psi:vnl : 1.85s CPU 1.84s WALL ( 2080 calls) add_vuspsi : 0.68s CPU 0.75s WALL ( 2080 calls) General routines calbec : 1.48s CPU 1.40s WALL ( 2600 calls) fft : 0.09s CPU 0.12s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 20.63s CPU 21.16s WALL ( 273036 calls) interpolate : 0.05s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 7.82s CPU 8.29s WALL ( 273562 calls) PWSCF : 40.96s CPU 50.24s WALL This run was terminated on: 16: 3:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=