Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:59 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 F.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 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 41 26 7 1064 526 85 Max 42 27 8 1070 541 90 Sum 1507 955 283 38421 19195 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.2848 a.u. unit-cell volume = 402.0986 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.284810 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 140, 32) NL pseudopotentials 0.07 Mb ( 70, 63) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 306) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 140, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 63, 2, 32) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.98296, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 5.1 secs total energy = -160.55393154 Ry Harris-Foulkes estimate = -160.86785425 Ry estimated scf accuracy < 0.43030169 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.4 total cpu time spent up to now is 7.5 secs total energy = -160.61434370 Ry Harris-Foulkes estimate = -160.89876150 Ry estimated scf accuracy < 0.61829274 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -160.74716339 Ry Harris-Foulkes estimate = -160.74841693 Ry estimated scf accuracy < 0.00646808 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.7 total cpu time spent up to now is 12.1 secs total energy = -160.74933450 Ry Harris-Foulkes estimate = -160.74940161 Ry estimated scf accuracy < 0.00021075 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 3.2 total cpu time spent up to now is 14.3 secs total energy = -160.74935648 Ry Harris-Foulkes estimate = -160.74936239 Ry estimated scf accuracy < 0.00002590 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -160.74935521 Ry Harris-Foulkes estimate = -160.74935883 Ry estimated scf accuracy < 0.00000831 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -160.74935655 Ry Harris-Foulkes estimate = -160.74935658 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.4 total cpu time spent up to now is 20.8 secs total energy = -160.74935659 Ry Harris-Foulkes estimate = -160.74935660 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -19.8532 -19.8532 -15.7547 -15.7547 -15.6940 -15.6940 -6.1248 -6.1248 -4.0853 -4.0853 -4.0853 -4.0853 1.6599 1.6599 1.7015 1.7015 1.7015 1.7015 3.0029 3.0029 3.1322 3.1322 3.1322 3.1322 9.9615 9.9615 12.3958 12.3958 12.3958 12.3958 14.5692 14.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2397 PWs) bands (ev): -19.8149 -19.8149 -15.7748 -15.7748 -15.7413 -15.7413 -6.1454 -6.1454 -4.1295 -4.1295 -4.1219 -4.1219 1.7549 1.7549 1.7885 1.7885 1.8980 1.8980 2.9193 2.9193 3.0493 3.0493 3.1096 3.1096 10.4105 10.4105 12.3814 12.3814 12.3821 12.3821 14.3500 14.3500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2403 PWs) bands (ev): -19.7249 -19.7249 -15.8769 -15.8769 -15.7955 -15.7955 -6.1890 -6.1890 -4.2189 -4.2189 -4.2010 -4.2010 1.9320 1.9320 1.9683 1.9683 2.3678 2.3678 2.6946 2.6946 2.9691 2.9691 3.0770 3.0770 11.3565 11.3565 12.3703 12.3703 12.3744 12.3744 13.8376 13.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2407 PWs) bands (ev): -19.6482 -19.6482 -15.9799 -15.9799 -15.8227 -15.8227 -6.2217 -6.2217 -4.2822 -4.2822 -4.2614 -4.2614 2.0593 2.0593 2.0895 2.0895 2.5351 2.5351 2.7470 2.7470 2.9483 2.9483 3.0770 3.0770 12.1158 12.1158 12.3792 12.3792 12.3947 12.3947 13.1361 13.1361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2397 PWs) bands (ev): -19.8149 -19.8149 -15.7748 -15.7748 -15.7413 -15.7413 -6.1454 -6.1454 -4.1295 -4.1295 -4.1219 -4.1219 1.7549 1.7549 1.7885 1.7885 1.8980 1.8980 2.9193 2.9193 3.0493 3.0493 3.1096 3.1096 10.4105 10.4105 12.3814 12.3814 12.3821 12.3821 14.3500 14.3500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2401 PWs) bands (ev): -19.8020 -19.8020 -15.7777 -15.7777 -15.7609 -15.7609 -6.1532 -6.1532 -4.1785 -4.1785 -4.0984 -4.0984 1.8301 1.8301 1.8365 1.8365 1.9151 1.9151 2.7622 2.7622 3.0818 3.0818 3.1620 3.1620 10.5503 10.5503 12.1722 12.1722 12.6056 12.6056 14.1551 14.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2406 PWs) bands (ev): -19.7287 -19.7287 -15.8547 -15.8547 -15.8108 -15.8108 -6.1905 -6.1905 -4.2707 -4.2707 -4.1421 -4.1421 1.9898 1.9898 2.0229 2.0229 2.2853 2.2853 2.5001 2.5001 3.0476 3.0476 3.1466 3.1466 11.1615 11.1615 12.2235 12.2235 12.7309 12.7309 13.6955 13.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2402 PWs) bands (ev): -19.6461 -19.6461 -15.9576 -15.9576 -15.8483 -15.8483 -6.2257 -6.2257 -4.3305 -4.3305 -4.2194 -4.2194 2.1433 2.1433 2.1801 2.1801 2.3621 2.3621 2.7006 2.7006 2.9887 2.9887 3.1041 3.1041 11.4423 11.4423 12.5400 12.5400 12.6808 12.6808 13.4632 13.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2396 PWs) bands (ev): -19.6196 -19.6196 -15.9882 -15.9882 -15.8623 -15.8623 -6.2347 -6.2347 -4.3208 -4.3208 -4.2715 -4.2715 2.1888 2.1888 2.2166 2.2166 2.3616 2.3616 2.8171 2.8171 2.9456 2.9456 3.1104 3.1104 11.5985 11.5985 12.4529 12.4529 12.5387 12.5387 13.5380 13.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2394 PWs) bands (ev): -19.6720 -19.6720 -15.9193 -15.9193 -15.8433 -15.8433 -6.2131 -6.2131 -4.2706 -4.2706 -4.2410 -4.2410 2.0888 2.0888 2.1287 2.1287 2.4753 2.4753 2.5726 2.5726 2.8988 2.8988 3.1601 3.1601 11.5418 11.5418 12.2964 12.2964 12.5721 12.5721 13.6040 13.6040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2411 PWs) bands (ev): -19.7590 -19.7590 -15.8099 -15.8099 -15.8037 -15.8037 -6.1739 -6.1739 -4.2032 -4.2032 -4.1570 -4.1570 1.8845 1.8845 1.9468 1.9468 2.1541 2.1541 2.7121 2.7121 2.9624 2.9624 3.1602 3.1602 10.9922 10.9922 12.2476 12.2476 12.4968 12.4968 13.9827 13.9827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2403 PWs) bands (ev): -19.7249 -19.7249 -15.8769 -15.8769 -15.7955 -15.7955 -6.1890 -6.1890 -4.2189 -4.2189 -4.2010 -4.2010 1.9320 1.9320 1.9683 1.9683 2.3678 2.3678 2.6946 2.6946 2.9691 2.9691 3.0770 3.0770 11.3565 11.3565 12.3703 12.3703 12.3744 12.3744 13.8376 13.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2406 PWs) bands (ev): -19.7287 -19.7287 -15.8547 -15.8547 -15.8108 -15.8108 -6.1905 -6.1905 -4.2707 -4.2707 -4.1421 -4.1421 1.9898 1.9898 2.0229 2.0229 2.2853 2.2853 2.5001 2.5001 3.0476 3.0476 3.1466 3.1466 11.1615 11.1615 12.2235 12.2235 12.7309 12.7309 13.6955 13.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2417 PWs) bands (ev): -19.6807 -19.6807 -15.9173 -15.9173 -15.8292 -15.8292 -6.2202 -6.2202 -4.3742 -4.3742 -4.1125 -4.1125 2.1477 2.1477 2.1873 2.1873 2.2299 2.2299 2.4572 2.4572 3.0780 3.0780 3.1773 3.1773 10.9778 10.9778 12.8200 12.8200 13.0915 13.0915 13.2393 13.2393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2399 PWs) bands (ev): -19.6144 -19.6144 -15.9883 -15.9883 -15.8692 -15.8692 -6.2507 -6.2507 -4.4413 -4.4413 -4.1472 -4.1472 1.9634 1.9634 2.3786 2.3786 2.4522 2.4522 2.7671 2.7671 3.0076 3.0076 3.1144 3.1144 10.8263 10.8263 12.7435 12.7435 13.2755 13.2755 13.6527 13.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2393 PWs) bands (ev): -19.5808 -19.5808 -15.9981 -15.9981 -15.9164 -15.9164 -6.2580 -6.2580 -4.4286 -4.4286 -4.2198 -4.2198 2.0072 2.0072 2.4752 2.4752 2.5259 2.5259 2.8813 2.8813 2.9364 2.9364 3.0682 3.0682 10.8975 10.8975 12.6688 12.6688 12.9581 12.9581 13.6561 13.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2391 PWs) bands (ev): -19.6073 -19.6073 -15.9397 -15.9397 -15.9315 -15.9315 -6.2415 -6.2415 -4.3455 -4.3455 -4.2710 -4.2710 2.2029 2.2029 2.3585 2.3585 2.3712 2.3712 2.7987 2.7987 2.8300 2.8300 3.1658 3.1658 11.1972 11.1972 12.5222 12.5222 12.8389 12.8389 13.4307 13.4307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2394 PWs) bands (ev): -19.6720 -19.6720 -15.9193 -15.9193 -15.8433 -15.8433 -6.2131 -6.2131 -4.2706 -4.2706 -4.2410 -4.2410 2.0888 2.0888 2.1287 2.1287 2.4753 2.4753 2.5726 2.5726 2.8988 2.8988 3.1601 3.1601 11.5418 11.5418 12.2964 12.2964 12.5721 12.5721 13.6040 13.6040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2407 PWs) bands (ev): -19.6482 -19.6482 -15.9799 -15.9799 -15.8227 -15.8227 -6.2217 -6.2217 -4.2822 -4.2822 -4.2614 -4.2614 2.0593 2.0593 2.0895 2.0895 2.5351 2.5351 2.7470 2.7470 2.9483 2.9483 3.0770 3.0770 12.1158 12.1158 12.3792 12.3792 12.3947 12.3947 13.1361 13.1361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2402 PWs) bands (ev): -19.6461 -19.6461 -15.9576 -15.9576 -15.8483 -15.8483 -6.2257 -6.2257 -4.3305 -4.3305 -4.2194 -4.2194 2.1433 2.1433 2.1801 2.1801 2.3621 2.3621 2.7006 2.7006 2.9887 2.9887 3.1041 3.1041 11.4423 11.4423 12.5400 12.5400 12.6808 12.6808 13.4632 13.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2399 PWs) bands (ev): -19.6144 -19.6144 -15.9883 -15.9883 -15.8692 -15.8692 -6.2507 -6.2507 -4.4413 -4.4413 -4.1472 -4.1472 1.9634 1.9634 2.3786 2.3786 2.4522 2.4522 2.7671 2.7671 3.0076 3.0076 3.1144 3.1144 10.8263 10.8263 12.7435 12.7435 13.2755 13.2755 13.6527 13.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2402 PWs) bands (ev): -19.5760 -19.5760 -16.0498 -16.0498 -15.8698 -15.8698 -6.2766 -6.2766 -4.5197 -4.5197 -4.1094 -4.1094 1.7223 1.7223 2.5985 2.5985 2.6824 2.6824 2.9309 2.9309 2.9503 2.9503 3.0439 3.0439 10.5220 10.5220 12.3311 12.3311 13.7774 13.7774 15.0610 15.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2408 PWs) bands (ev): -19.5608 -19.5608 -16.0514 -16.0514 -15.8940 -15.8940 -6.2787 -6.2787 -4.5143 -4.5143 -4.1438 -4.1438 1.7498 1.7498 2.7146 2.7146 2.7563 2.7563 2.8763 2.8763 2.9083 2.9083 3.0194 3.0194 10.5435 10.5435 12.3422 12.3422 13.5685 13.5685 14.4315 14.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2393 PWs) bands (ev): -19.5808 -19.5808 -15.9981 -15.9981 -15.9164 -15.9164 -6.2580 -6.2580 -4.4286 -4.4286 -4.2198 -4.2198 2.0072 2.0072 2.4752 2.4752 2.5259 2.5259 2.8813 2.8813 2.9364 2.9364 3.0682 3.0682 10.8975 10.8975 12.6688 12.6688 12.9581 12.9581 13.6561 13.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2396 PWs) bands (ev): -19.6196 -19.6196 -15.9882 -15.9882 -15.8623 -15.8623 -6.2347 -6.2347 -4.3208 -4.3208 -4.2715 -4.2715 2.1888 2.1888 2.2166 2.2166 2.3616 2.3616 2.8171 2.8171 2.9456 2.9456 3.1104 3.1104 11.5985 11.5985 12.4529 12.4529 12.5387 12.5387 13.5380 13.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2406 PWs) bands (ev): -19.7287 -19.7287 -15.8547 -15.8547 -15.8108 -15.8108 -6.1905 -6.1905 -4.2707 -4.2707 -4.1421 -4.1421 1.9898 1.9898 2.0229 2.0229 2.2853 2.2853 2.5001 2.5001 3.0476 3.0476 3.1466 3.1466 11.1615 11.1615 12.2235 12.2235 12.7309 12.7309 13.6955 13.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2411 PWs) bands (ev): -19.7590 -19.7590 -15.8099 -15.8099 -15.8037 -15.8037 -6.1739 -6.1739 -4.2032 -4.2032 -4.1570 -4.1570 1.8845 1.8845 1.9468 1.9468 2.1541 2.1541 2.7121 2.7121 2.9624 2.9624 3.1602 3.1602 10.9922 10.9922 12.2476 12.2476 12.4968 12.4968 13.9827 13.9827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2403 PWs) bands (ev): -19.6583 -19.6583 -15.9239 -15.9239 -15.8613 -15.8613 -6.2240 -6.2240 -4.3502 -4.3502 -4.1806 -4.1806 2.1853 2.1853 2.2242 2.2242 2.2792 2.2792 2.5817 2.5817 2.9692 2.9692 3.1721 3.1721 11.1707 11.1707 12.6940 12.6940 12.8969 12.8969 13.2721 13.2721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2405 PWs) bands (ev): -19.5992 -19.5992 -15.9752 -15.9752 -15.9092 -15.9092 -6.2474 -6.2474 -4.3835 -4.3835 -4.2413 -4.2413 2.1405 2.1405 2.3558 2.3558 2.4137 2.4137 2.8360 2.8360 2.9113 2.9113 3.1190 3.1190 11.0892 11.0892 12.7182 12.7182 12.8699 12.8699 13.3625 13.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2402 PWs) bands (ev): -19.6461 -19.6461 -15.9576 -15.9576 -15.8483 -15.8483 -6.2257 -6.2257 -4.3305 -4.3305 -4.2194 -4.2194 2.1433 2.1433 2.1801 2.1801 2.3621 2.3621 2.7006 2.7006 2.9887 2.9887 3.1041 3.1041 11.4423 11.4423 12.5400 12.5400 12.6808 12.6808 13.4632 13.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2394 PWs) bands (ev): -19.6720 -19.6720 -15.9193 -15.9193 -15.8433 -15.8433 -6.2131 -6.2131 -4.2706 -4.2706 -4.2410 -4.2410 2.0888 2.0888 2.1287 2.1287 2.4753 2.4753 2.5726 2.5726 2.8988 2.8988 3.1601 3.1601 11.5418 11.5418 12.2964 12.2964 12.5721 12.5721 13.6040 13.6040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2403 PWs) bands (ev): -19.6583 -19.6583 -15.9239 -15.9239 -15.8613 -15.8613 -6.2240 -6.2240 -4.3502 -4.3502 -4.1806 -4.1806 2.1853 2.1853 2.2242 2.2242 2.2792 2.2792 2.5817 2.5817 2.9692 2.9692 3.1721 3.1721 11.1707 11.1707 12.6940 12.6940 12.8969 12.8969 13.2721 13.2721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2399 PWs) bands (ev): -19.6144 -19.6144 -15.9883 -15.9883 -15.8692 -15.8692 -6.2507 -6.2507 -4.4413 -4.4413 -4.1472 -4.1472 1.9634 1.9634 2.3786 2.3786 2.4522 2.4522 2.7671 2.7671 3.0076 3.0076 3.1144 3.1144 10.8263 10.8263 12.7435 12.7435 13.2755 13.2755 13.6527 13.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2389 PWs) bands (ev): -19.5728 -19.5728 -16.0199 -16.0199 -15.9066 -15.9066 -6.2682 -6.2682 -4.4740 -4.4740 -4.1769 -4.1769 1.8737 1.8737 2.5537 2.5537 2.6724 2.6724 2.8794 2.8794 2.9271 2.9271 3.0398 3.0398 10.6890 10.6890 12.5913 12.5913 13.2648 13.2648 13.8341 13.8341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2393 PWs) bands (ev): -19.5660 -19.5660 -15.9882 -15.9882 -15.9508 -15.9508 -6.2652 -6.2652 -4.4381 -4.4381 -4.2327 -4.2327 1.9777 1.9777 2.5275 2.5275 2.6786 2.6786 2.8364 2.8364 2.9591 2.9591 3.0091 3.0091 10.7930 10.7930 12.8193 12.8193 12.9920 12.9920 13.3746 13.3746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2405 PWs) bands (ev): -19.5992 -19.5992 -15.9752 -15.9752 -15.9092 -15.9092 -6.2474 -6.2474 -4.3835 -4.3835 -4.2413 -4.2413 2.1405 2.1405 2.3558 2.3558 2.4137 2.4137 2.8360 2.8360 2.9113 2.9113 3.1190 3.1190 11.0892 11.0892 12.7182 12.7182 12.8699 12.8699 13.3625 13.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2396 PWs) bands (ev): -19.6196 -19.6196 -15.9882 -15.9882 -15.8623 -15.8623 -6.2347 -6.2347 -4.3208 -4.3208 -4.2715 -4.2715 2.1888 2.1888 2.2166 2.2166 2.3616 2.3616 2.8171 2.8171 2.9456 2.9456 3.1104 3.1104 11.5985 11.5985 12.4529 12.4529 12.5387 12.5387 13.5380 13.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2405 PWs) bands (ev): -19.5992 -19.5992 -15.9752 -15.9752 -15.9092 -15.9092 -6.2474 -6.2474 -4.3835 -4.3835 -4.2413 -4.2413 2.1405 2.1405 2.3558 2.3558 2.4137 2.4137 2.8360 2.8360 2.9113 2.9113 3.1190 3.1190 11.0892 11.0892 12.7182 12.7182 12.8699 12.8699 13.3625 13.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2389 PWs) bands (ev): -19.5728 -19.5728 -16.0199 -16.0199 -15.9066 -15.9066 -6.2682 -6.2682 -4.4740 -4.4740 -4.1769 -4.1769 1.8737 1.8737 2.5537 2.5537 2.6724 2.6724 2.8794 2.8794 2.9271 2.9271 3.0398 3.0398 10.6890 10.6890 12.5913 12.5913 13.2648 13.2648 13.8341 13.8341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2408 PWs) bands (ev): -19.5608 -19.5608 -16.0514 -16.0514 -15.8940 -15.8940 -6.2787 -6.2787 -4.5143 -4.5143 -4.1438 -4.1438 1.7498 1.7498 2.7146 2.7146 2.7563 2.7563 2.8763 2.8763 2.9083 2.9083 3.0194 3.0194 10.5435 10.5435 12.3422 12.3422 13.5685 13.5685 14.4315 14.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2393 PWs) bands (ev): -19.5808 -19.5808 -15.9981 -15.9981 -15.9164 -15.9164 -6.2580 -6.2580 -4.4286 -4.4286 -4.2198 -4.2198 2.0072 2.0072 2.4752 2.4752 2.5259 2.5259 2.8813 2.8813 2.9364 2.9364 3.0682 3.0682 10.8975 10.8975 12.6688 12.6688 12.9581 12.9581 13.6561 13.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2405 PWs) bands (ev): -19.5992 -19.5992 -15.9752 -15.9752 -15.9092 -15.9092 -6.2474 -6.2474 -4.3835 -4.3835 -4.2413 -4.2413 2.1405 2.1405 2.3558 2.3558 2.4137 2.4137 2.8360 2.8360 2.9113 2.9113 3.1190 3.1190 11.0892 11.0892 12.7182 12.7182 12.8699 12.8699 13.3625 13.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2391 PWs) bands (ev): -19.6073 -19.6073 -15.9397 -15.9397 -15.9315 -15.9315 -6.2415 -6.2415 -4.3455 -4.3455 -4.2710 -4.2710 2.2029 2.2029 2.3585 2.3585 2.3712 2.3712 2.7987 2.7987 2.8300 2.8300 3.1658 3.1658 11.1972 11.1972 12.5222 12.5222 12.8389 12.8389 13.4307 13.4307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2393 PWs) bands (ev): -19.5660 -19.5660 -15.9882 -15.9882 -15.9508 -15.9508 -6.2652 -6.2652 -4.4381 -4.4381 -4.2327 -4.2327 1.9777 1.9777 2.5275 2.5275 2.6786 2.6786 2.8364 2.8364 2.9591 2.9591 3.0091 3.0091 10.7930 10.7930 12.8193 12.8193 12.9920 12.9920 13.3746 13.3746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3460 ev ! total energy = -160.74935659 Ry Harris-Foulkes estimate = -160.74935659 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.68812332 Ry hartree contribution = 43.41737975 Ry xc contribution = -39.71839183 Ry ewald contribution = -105.76022119 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaF2.save init_run : 0.71s CPU 0.78s WALL ( 1 calls) electrons : 20.02s CPU 20.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.88s CPU 17.32s WALL ( 9 calls) sum_band : 2.83s CPU 2.87s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.26s CPU 0.26s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 836 calls) cegterg : 16.47s CPU 16.78s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.47s WALL ( 396 calls) addusdens : 0.14s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 11.44s CPU 11.64s WALL ( 1627 calls) s_psi : 0.22s CPU 0.26s WALL ( 1627 calls) g_psi : 0.03s CPU 0.02s WALL ( 1187 calls) cdiaghg : 4.42s CPU 4.45s WALL ( 1583 calls) cegterg:over : 0.26s CPU 0.33s WALL ( 1187 calls) cegterg:upda : 0.25s CPU 0.24s WALL ( 1187 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 396 calls) cdiaghg:chol : 0.25s CPU 0.24s WALL ( 1583 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 1583 calls) cdiaghg:para : 0.27s CPU 0.29s WALL ( 3166 calls) Called by h_psi: h_psi:vloc : 10.77s CPU 10.99s WALL ( 1627 calls) h_psi:vnl : 0.65s CPU 0.64s WALL ( 1627 calls) add_vuspsi : 0.35s CPU 0.33s WALL ( 1627 calls) General routines calbec : 0.37s CPU 0.40s WALL ( 2023 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 11.98s CPU 12.21s WALL ( 163132 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 4.14s CPU 4.32s WALL ( 163502 calls) PWSCF : 23.06s CPU 24.74s WALL This run was terminated on: 13:49:24 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=