Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:16 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 75 45 12 2621 1192 181 Max 76 46 13 2627 1212 187 Sum 2725 1627 463 94473 43215 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.0713 a.u. unit-cell volume = 959.5707 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 48.0000 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)= 11.071267 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 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. # 4 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Nb 13.00 92.90640 Nb( 1.00) O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 94473 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43215 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 302, 98) NL pseudopotentials 0.51 Mb ( 151, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2625) G-vector shells 0.00 Mb ( 590) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 302, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.96166, renormalised to 82.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 76.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 13.2 secs total energy = -577.22336795 Ry Harris-Foulkes estimate = -579.92669777 Ry estimated scf accuracy < 3.48771938 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 4.5 total cpu time spent up to now is 21.7 secs total energy = -576.45856120 Ry Harris-Foulkes estimate = -581.55882762 Ry estimated scf accuracy < 14.03504756 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.1 secs total energy = -579.22531137 Ry Harris-Foulkes estimate = -579.48758865 Ry estimated scf accuracy < 0.72742041 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 2.8 total cpu time spent up to now is 34.2 secs total energy = -579.25659735 Ry Harris-Foulkes estimate = -579.30056173 Ry estimated scf accuracy < 0.11654742 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.2 total cpu time spent up to now is 42.2 secs total energy = -579.29061924 Ry Harris-Foulkes estimate = -579.29320346 Ry estimated scf accuracy < 0.00854284 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.2 total cpu time spent up to now is 49.6 secs total energy = -579.29069539 Ry Harris-Foulkes estimate = -579.29204258 Ry estimated scf accuracy < 0.00330826 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 7.2 total cpu time spent up to now is 56.6 secs total energy = -579.29107095 Ry Harris-Foulkes estimate = -579.29114954 Ry estimated scf accuracy < 0.00018628 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.4 total cpu time spent up to now is 64.0 secs total energy = -579.29116609 Ry Harris-Foulkes estimate = -579.29117068 Ry estimated scf accuracy < 0.00000867 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.5 total cpu time spent up to now is 70.7 secs total energy = -579.29116855 Ry Harris-Foulkes estimate = -579.29116860 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 78.8 secs total energy = -579.29116863 Ry Harris-Foulkes estimate = -579.29116864 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.8 total cpu time spent up to now is 83.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -44.2529 -44.2529 -21.9267 -21.9267 -19.8736 -19.8736 -19.8736 -19.8736 -15.0536 -15.0536 -14.8940 -14.8940 -6.7985 -6.7985 -6.4465 -6.4465 -6.4465 -6.4465 -5.7923 -5.7923 -5.6870 -5.6870 -5.6869 -5.6869 -2.6625 -2.6625 -2.6625 -2.6625 -2.2777 -2.2777 -1.7667 -1.7667 -1.7667 -1.7667 -1.6060 -1.6060 -1.5830 -1.5830 -0.1129 -0.1129 -0.1129 -0.1129 0.3621 0.3621 0.3621 0.3621 4.3984 4.3984 7.2139 7.2139 7.2139 7.2139 7.2591 7.2591 7.2606 7.2606 7.5613 7.5613 7.5613 7.5613 7.5898 7.5898 7.5898 7.5898 9.0188 9.0188 9.0188 9.0188 9.0342 9.0342 9.5354 9.5354 9.6710 9.6710 9.6710 9.6710 10.0511 10.0511 10.0691 10.0691 10.0691 10.0691 13.8863 13.8863 13.8863 13.8863 13.9600 13.9600 14.8096 14.8096 14.9000 14.9000 14.9000 14.9000 16.0010 16.0010 16.0075 16.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5396 PWs) bands (ev): -44.2533 -44.2533 -21.9269 -21.9269 -19.8743 -19.8743 -19.8737 -19.8737 -15.0338 -15.0338 -14.9063 -14.9063 -6.7706 -6.7706 -6.4121 -6.4121 -6.4076 -6.4076 -5.9115 -5.9115 -5.8136 -5.8136 -5.7696 -5.7696 -2.6498 -2.6498 -2.6371 -2.6371 -2.1726 -2.1726 -1.7215 -1.7215 -1.7140 -1.7140 -1.5874 -1.5874 -1.5505 -1.5505 -0.0296 -0.0296 0.0518 0.0518 0.3665 0.3665 0.4533 0.4533 4.6661 4.6661 6.4280 6.4280 6.5158 6.5158 6.9723 6.9723 7.2253 7.2253 7.3977 7.3977 7.4463 7.4463 8.1662 8.1662 8.2949 8.2949 8.8337 8.8337 8.8454 8.8454 9.0981 9.0981 9.1065 9.1065 9.6176 9.6176 9.6819 9.6819 9.8604 9.8604 9.8906 9.8906 9.9622 9.9622 13.9406 13.9406 13.9753 13.9753 14.0430 14.0430 15.3085 15.3085 15.3989 15.3989 15.4001 15.4001 16.3686 16.3714 16.3714 16.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5393 PWs) bands (ev): -44.2532 -44.2532 -21.9272 -21.9272 -19.8755 -19.8755 -19.8738 -19.8738 -14.9879 -14.9879 -14.9400 -14.9400 -6.6693 -6.6693 -6.3284 -6.3284 -6.3158 -6.3158 -6.2058 -6.2058 -5.9841 -5.9841 -5.9286 -5.9286 -2.6363 -2.6363 -2.6009 -2.6009 -2.0020 -2.0020 -1.6476 -1.6476 -1.6405 -1.6405 -1.6022 -1.6022 -1.4514 -1.4514 0.1414 0.1414 0.3464 0.3464 0.3990 0.3990 0.5620 0.5620 5.2862 5.2862 5.8988 5.8988 5.9712 5.9712 6.1713 6.1713 7.0904 7.0904 7.1496 7.1496 7.2462 7.2462 8.2098 8.2098 8.5833 8.5833 8.6027 8.6027 8.7034 8.7034 8.8532 8.8532 9.3106 9.3106 9.4614 9.4614 9.5004 9.5004 9.7267 9.7267 9.8051 9.8051 9.8668 9.8668 13.9975 13.9975 14.0438 14.0438 14.1107 14.1107 15.9764 15.9764 16.4921 16.4921 16.5310 16.5310 16.9479 16.9479 16.9886 16.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5396 PWs) bands (ev): -44.2533 -44.2533 -21.9269 -21.9269 -19.8743 -19.8743 -19.8737 -19.8737 -15.0338 -15.0338 -14.9063 -14.9063 -6.7706 -6.7706 -6.4121 -6.4121 -6.4076 -6.4076 -5.9115 -5.9115 -5.8136 -5.8136 -5.7696 -5.7696 -2.6498 -2.6498 -2.6371 -2.6371 -2.1726 -2.1726 -1.7215 -1.7215 -1.7140 -1.7140 -1.5874 -1.5874 -1.5505 -1.5505 -0.0296 -0.0296 0.0518 0.0518 0.3665 0.3665 0.4533 0.4533 4.6661 4.6661 6.4280 6.4280 6.5158 6.5158 6.9723 6.9723 7.2253 7.2253 7.3977 7.3977 7.4463 7.4463 8.1662 8.1662 8.2949 8.2949 8.8337 8.8337 8.8454 8.8454 9.0981 9.0981 9.1065 9.1065 9.6176 9.6176 9.6819 9.6819 9.8604 9.8604 9.8906 9.8906 9.9622 9.9622 13.9406 13.9406 13.9753 13.9753 14.0430 14.0430 15.3085 15.3085 15.3989 15.3989 15.4001 15.4001 16.3687 16.3714 16.3715 16.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5373 PWs) bands (ev): -44.2532 -44.2532 -21.9269 -21.9269 -19.8744 -19.8744 -19.8738 -19.8738 -15.0287 -15.0287 -14.9087 -14.9087 -6.8197 -6.8197 -6.4388 -6.4388 -6.3388 -6.3388 -5.9938 -5.9938 -5.7897 -5.7897 -5.7407 -5.7407 -2.6509 -2.6509 -2.6375 -2.6375 -2.1404 -2.1404 -1.7591 -1.7591 -1.6909 -1.6909 -1.5797 -1.5797 -1.5375 -1.5375 0.0139 0.0139 0.0836 0.0836 0.4209 0.4209 0.4404 0.4404 4.6388 4.6388 6.0603 6.0603 7.0438 7.0438 7.2107 7.2107 7.2658 7.2658 7.3023 7.3023 7.4680 7.4680 7.5471 7.5471 8.3584 8.3584 8.7619 8.7619 8.9712 8.9712 8.9750 8.9750 9.3435 9.3435 9.4214 9.4214 9.4549 9.4549 9.7653 9.7653 9.7939 9.7939 10.0399 10.0399 13.8550 13.8550 14.1204 14.1204 14.1830 14.1830 15.2001 15.2001 15.4941 15.4941 15.5360 15.5360 16.1595 16.1595 16.7980 16.7984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5414 PWs) bands (ev): -44.2534 -44.2534 -21.9272 -21.9272 -19.8752 -19.8752 -19.8740 -19.8740 -14.9961 -14.9961 -14.9304 -14.9304 -6.8098 -6.8098 -6.4220 -6.4220 -6.3952 -6.3952 -6.0069 -6.0069 -5.8881 -5.8881 -5.8447 -5.8447 -2.6405 -2.6405 -2.6240 -2.6240 -2.0002 -2.0002 -1.7137 -1.7137 -1.6820 -1.6820 -1.5602 -1.5602 -1.4740 -1.4740 0.1711 0.1711 0.3435 0.3435 0.4229 0.4229 0.5478 0.5478 4.6910 4.6910 6.1720 6.1720 6.4395 6.4395 6.6638 6.6638 7.0637 7.0637 7.1910 7.1910 7.2548 7.2548 8.1113 8.1113 8.4211 8.4211 8.5818 8.5818 8.7325 8.7325 8.8899 8.8899 9.1159 9.1159 9.3394 9.3394 9.4072 9.4072 9.5524 9.5524 9.6158 9.6158 9.9013 9.9013 13.9043 13.9043 14.2443 14.2443 14.3141 14.3141 15.1670 15.1670 16.2827 16.2827 16.4708 16.4708 16.9639 16.9639 17.4836 17.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5385 PWs) bands (ev): -44.2532 -44.2532 -21.9273 -21.9273 -19.8755 -19.8755 -19.8742 -19.8742 -14.9665 -14.9665 -14.9558 -14.9558 -6.7093 -6.7093 -6.5575 -6.5575 -6.3109 -6.3109 -6.0760 -6.0760 -5.9854 -5.9854 -5.8378 -5.8378 -2.6415 -2.6415 -2.6087 -2.6087 -1.9482 -1.9482 -1.7062 -1.7062 -1.6534 -1.6534 -1.5375 -1.5375 -1.4518 -1.4518 0.2826 0.2826 0.3757 0.3757 0.4943 0.4943 0.5438 0.5438 4.8453 4.8453 5.9183 5.9183 6.1336 6.1336 6.6832 6.6832 6.9670 6.9670 7.1497 7.1497 7.2103 7.2103 8.2359 8.2359 8.4673 8.4673 8.5661 8.5661 8.6134 8.6134 8.7072 8.7072 9.1266 9.1266 9.2720 9.2720 9.4782 9.4782 9.5251 9.5251 9.6301 9.6301 9.7666 9.7666 13.9954 13.9954 14.1973 14.1973 14.2987 14.2987 15.4110 15.4110 16.9036 16.9036 17.0980 17.0980 17.3243 17.3243 17.3831 17.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5400 PWs) bands (ev): -44.2533 -44.2533 -21.9271 -21.9271 -19.8749 -19.8749 -19.8739 -19.8739 -15.0071 -15.0071 -14.9237 -14.9237 -6.7668 -6.7668 -6.3894 -6.3894 -6.3312 -6.3312 -6.1119 -6.1119 -5.9376 -5.9376 -5.7720 -5.7720 -2.6456 -2.6456 -2.6166 -2.6166 -2.0511 -2.0511 -1.7263 -1.7263 -1.6511 -1.6511 -1.5617 -1.5617 -1.4990 -1.4990 0.1120 0.1120 0.2493 0.2493 0.3960 0.3960 0.5220 0.5220 4.9205 4.9205 5.9379 5.9379 6.1269 6.1269 6.8300 6.8300 7.1724 7.1724 7.2855 7.2855 7.5448 7.5448 7.9073 7.9073 8.5964 8.5964 8.7623 8.7623 8.8383 8.8383 8.8439 8.8439 9.0774 9.0774 9.2282 9.2282 9.4967 9.4967 9.7123 9.7123 9.8250 9.8250 9.8863 9.8863 14.0156 14.0156 14.0631 14.0631 14.1738 14.1738 15.5787 15.5787 16.0239 16.0239 16.1663 16.1663 16.6472 16.6472 16.9541 16.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5393 PWs) bands (ev): -44.2532 -44.2532 -21.9272 -21.9272 -19.8755 -19.8755 -19.8738 -19.8738 -14.9879 -14.9879 -14.9400 -14.9400 -6.6693 -6.6693 -6.3284 -6.3284 -6.3158 -6.3158 -6.2058 -6.2058 -5.9841 -5.9841 -5.9286 -5.9286 -2.6363 -2.6363 -2.6009 -2.6009 -2.0020 -2.0020 -1.6476 -1.6476 -1.6405 -1.6405 -1.6022 -1.6022 -1.4514 -1.4514 0.1414 0.1414 0.3464 0.3464 0.3990 0.3990 0.5620 0.5620 5.2862 5.2862 5.8988 5.8988 5.9712 5.9712 6.1713 6.1713 7.0904 7.0904 7.1496 7.1496 7.2462 7.2462 8.2098 8.2098 8.5833 8.5833 8.6027 8.6027 8.7034 8.7034 8.8532 8.8532 9.3106 9.3106 9.4614 9.4614 9.5004 9.5004 9.7267 9.7267 9.8051 9.8051 9.8668 9.8668 13.9974 13.9974 14.0438 14.0438 14.1107 14.1107 15.9764 15.9764 16.4921 16.4921 16.5310 16.5310 16.9479 16.9479 16.9886 16.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5414 PWs) bands (ev): -44.2534 -44.2534 -21.9272 -21.9272 -19.8752 -19.8752 -19.8740 -19.8740 -14.9961 -14.9961 -14.9304 -14.9304 -6.8098 -6.8098 -6.4220 -6.4220 -6.3952 -6.3952 -6.0069 -6.0069 -5.8881 -5.8881 -5.8447 -5.8447 -2.6405 -2.6405 -2.6240 -2.6240 -2.0002 -2.0002 -1.7137 -1.7137 -1.6820 -1.6820 -1.5602 -1.5602 -1.4740 -1.4740 0.1711 0.1711 0.3435 0.3435 0.4229 0.4229 0.5478 0.5478 4.6910 4.6910 6.1720 6.1720 6.4395 6.4395 6.6637 6.6637 7.0637 7.0637 7.1910 7.1910 7.2548 7.2548 8.1113 8.1113 8.4210 8.4210 8.5818 8.5818 8.7325 8.7325 8.8899 8.8899 9.1159 9.1159 9.3394 9.3394 9.4072 9.4072 9.5524 9.5524 9.6158 9.6158 9.9013 9.9013 13.9043 13.9043 14.2443 14.2443 14.3141 14.3141 15.1670 15.1670 16.2827 16.2827 16.4708 16.4708 16.9639 16.9639 17.4836 17.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5410 PWs) bands (ev): -44.2533 -44.2533 -21.9273 -21.9273 -19.8756 -19.8756 -19.8742 -19.8742 -14.9879 -14.9879 -14.9323 -14.9323 -6.9399 -6.9399 -6.5413 -6.5413 -6.4264 -6.4264 -5.8763 -5.8763 -5.8219 -5.8219 -5.7642 -5.7642 -2.6640 -2.6640 -2.6354 -2.6354 -1.9379 -1.9379 -1.7593 -1.7593 -1.7492 -1.7492 -1.5504 -1.5504 -1.4386 -1.4386 0.2383 0.2383 0.4568 0.4568 0.5173 0.5173 0.5679 0.5679 4.2604 4.2604 6.4318 6.4318 6.9648 6.9648 7.1205 7.1205 7.1535 7.1535 7.2119 7.2119 7.2293 7.2293 7.3371 7.3371 8.2792 8.2792 8.3980 8.3980 8.6419 8.6419 9.0339 9.0339 9.0368 9.0368 9.0825 9.0825 9.1019 9.1019 9.3460 9.3460 9.3931 9.3931 10.0025 10.0025 13.7873 13.7873 14.3195 14.3195 14.5492 14.5492 14.6093 14.6093 16.4906 16.4906 16.7357 16.7357 17.2478 17.2478 17.7064 17.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5400 PWs) bands (ev): -44.2533 -44.2533 -21.9274 -21.9274 -19.8756 -19.8756 -19.8744 -19.8744 -14.9724 -14.9724 -14.9452 -14.9452 -6.8764 -6.8764 -6.6346 -6.6346 -6.3865 -6.3865 -5.9358 -5.9358 -5.8896 -5.8896 -5.7138 -5.7138 -2.6673 -2.6673 -2.6236 -2.6236 -1.9106 -1.9106 -1.7735 -1.7735 -1.7141 -1.7141 -1.5120 -1.5120 -1.4424 -1.4424 0.3279 0.3279 0.4917 0.4917 0.5243 0.5243 0.5645 0.5645 4.3224 4.3224 6.3531 6.3531 6.4222 6.4222 6.8538 6.8538 7.0259 7.0259 7.1111 7.1111 7.9548 7.9548 8.0208 8.0208 8.0418 8.0418 8.2563 8.2563 8.4448 8.4448 8.8112 8.8112 8.9501 8.9501 9.0632 9.0632 9.2649 9.2649 9.3135 9.3135 9.3515 9.3515 9.8908 9.8908 13.8571 13.8571 14.4444 14.4444 14.5458 14.5458 14.5846 14.5846 16.8867 16.8867 17.2438 17.2438 17.4128 17.4128 17.7028 17.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5385 PWs) bands (ev): -44.2532 -44.2532 -21.9273 -21.9273 -19.8755 -19.8755 -19.8742 -19.8742 -14.9665 -14.9665 -14.9558 -14.9558 -6.7093 -6.7093 -6.5575 -6.5575 -6.3109 -6.3109 -6.0760 -6.0760 -5.9854 -5.9854 -5.8378 -5.8378 -2.6415 -2.6415 -2.6087 -2.6087 -1.9482 -1.9482 -1.7062 -1.7062 -1.6534 -1.6534 -1.5375 -1.5375 -1.4518 -1.4518 0.2826 0.2826 0.3757 0.3757 0.4943 0.4943 0.5438 0.5438 4.8453 4.8453 5.9183 5.9183 6.1336 6.1336 6.6832 6.6832 6.9670 6.9670 7.1497 7.1497 7.2103 7.2103 8.2359 8.2359 8.4673 8.4673 8.5661 8.5661 8.6134 8.6134 8.7072 8.7072 9.1266 9.1266 9.2720 9.2720 9.4782 9.4782 9.5251 9.5251 9.6301 9.6301 9.7666 9.7666 13.9954 13.9954 14.1973 14.1973 14.2987 14.2987 15.4110 15.4110 16.9036 16.9036 17.0980 17.0980 17.3243 17.3243 17.3831 17.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5414 PWs) bands (ev): -44.2534 -44.2534 -21.9272 -21.9272 -19.8752 -19.8752 -19.8740 -19.8740 -14.9961 -14.9961 -14.9304 -14.9304 -6.8098 -6.8098 -6.4220 -6.4220 -6.3952 -6.3952 -6.0069 -6.0069 -5.8881 -5.8881 -5.8447 -5.8447 -2.6405 -2.6405 -2.6240 -2.6240 -2.0002 -2.0002 -1.7137 -1.7137 -1.6820 -1.6820 -1.5602 -1.5602 -1.4740 -1.4740 0.1711 0.1711 0.3435 0.3435 0.4229 0.4229 0.5478 0.5478 4.6910 4.6910 6.1720 6.1720 6.4395 6.4395 6.6638 6.6638 7.0637 7.0637 7.1910 7.1910 7.2548 7.2548 8.1113 8.1113 8.4211 8.4211 8.5818 8.5818 8.7325 8.7325 8.8899 8.8899 9.1159 9.1159 9.3394 9.3394 9.4072 9.4072 9.5524 9.5524 9.6158 9.6158 9.9013 9.9013 13.9043 13.9043 14.2443 14.2443 14.3141 14.3141 15.1670 15.1670 16.2827 16.2827 16.4708 16.4708 16.9639 16.9639 17.4836 17.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5400 PWs) bands (ev): -44.2533 -44.2533 -21.9271 -21.9271 -19.8749 -19.8749 -19.8739 -19.8739 -15.0071 -15.0071 -14.9237 -14.9237 -6.7668 -6.7668 -6.3894 -6.3894 -6.3312 -6.3312 -6.1119 -6.1119 -5.9376 -5.9376 -5.7720 -5.7720 -2.6456 -2.6456 -2.6166 -2.6166 -2.0511 -2.0511 -1.7263 -1.7263 -1.6511 -1.6511 -1.5617 -1.5617 -1.4990 -1.4990 0.1120 0.1120 0.2493 0.2493 0.3960 0.3960 0.5220 0.5220 4.9205 4.9205 5.9379 5.9379 6.1269 6.1269 6.8300 6.8300 7.1724 7.1724 7.2855 7.2855 7.5448 7.5448 7.9073 7.9073 8.5964 8.5964 8.7623 8.7623 8.8383 8.8383 8.8439 8.8439 9.0774 9.0774 9.2282 9.2282 9.4967 9.4967 9.7123 9.7123 9.8250 9.8250 9.8863 9.8863 14.0156 14.0156 14.0631 14.0631 14.1738 14.1738 15.5787 15.5787 16.0239 16.0239 16.1663 16.1663 16.6472 16.6472 16.9541 16.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5372 PWs) bands (ev): -44.2531 -44.2531 -21.9273 -21.9273 -19.8754 -19.8754 -19.8744 -19.8744 -14.9717 -14.9717 -14.9477 -14.9477 -6.8072 -6.8072 -6.6236 -6.6236 -6.3500 -6.3500 -6.0529 -6.0529 -5.8375 -5.8375 -5.7804 -5.7804 -2.6578 -2.6578 -2.6172 -2.6172 -1.9264 -1.9264 -1.7592 -1.7592 -1.6800 -1.6800 -1.5055 -1.5055 -1.4596 -1.4596 0.3317 0.3317 0.4471 0.4471 0.4886 0.4886 0.5539 0.5539 4.5148 4.5148 6.0111 6.0111 6.5216 6.5216 6.5982 6.5982 7.1550 7.1550 7.2032 7.2032 7.5366 7.5366 7.9796 7.9796 8.3758 8.3758 8.5101 8.5101 8.6869 8.6869 8.7869 8.7869 8.8472 8.8472 8.9983 8.9983 9.2711 9.2711 9.4066 9.4066 9.5405 9.5405 9.7813 9.7813 14.0087 14.0087 14.2065 14.2065 14.5623 14.5623 14.8669 14.8669 16.8675 16.8675 17.3318 17.3318 17.4673 17.4674 17.5170 17.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5385 PWs) bands (ev): -44.2532 -44.2532 -21.9273 -21.9273 -19.8755 -19.8755 -19.8742 -19.8742 -14.9665 -14.9665 -14.9558 -14.9558 -6.7093 -6.7093 -6.5575 -6.5575 -6.3109 -6.3109 -6.0760 -6.0760 -5.9854 -5.9854 -5.8378 -5.8378 -2.6415 -2.6415 -2.6087 -2.6087 -1.9482 -1.9482 -1.7062 -1.7062 -1.6534 -1.6534 -1.5375 -1.5375 -1.4518 -1.4518 0.2826 0.2826 0.3757 0.3757 0.4943 0.4943 0.5438 0.5438 4.8453 4.8453 5.9183 5.9183 6.1336 6.1336 6.6832 6.6832 6.9670 6.9670 7.1497 7.1497 7.2103 7.2103 8.2359 8.2359 8.4673 8.4673 8.5661 8.5661 8.6134 8.6134 8.7072 8.7072 9.1266 9.1266 9.2720 9.2720 9.4782 9.4782 9.5251 9.5251 9.6301 9.6301 9.7666 9.7666 13.9954 13.9954 14.1973 14.1973 14.2987 14.2987 15.4110 15.4110 16.9036 16.9036 17.0980 17.0980 17.3243 17.3243 17.3831 17.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5372 PWs) bands (ev): -44.2531 -44.2531 -21.9273 -21.9273 -19.8754 -19.8754 -19.8744 -19.8744 -14.9717 -14.9717 -14.9477 -14.9477 -6.8072 -6.8072 -6.6236 -6.6236 -6.3500 -6.3500 -6.0529 -6.0529 -5.8375 -5.8375 -5.7804 -5.7804 -2.6578 -2.6578 -2.6172 -2.6172 -1.9264 -1.9264 -1.7592 -1.7592 -1.6800 -1.6800 -1.5055 -1.5055 -1.4596 -1.4596 0.3317 0.3317 0.4471 0.4471 0.4886 0.4886 0.5539 0.5539 4.5148 4.5148 6.0111 6.0111 6.5216 6.5216 6.5982 6.5982 7.1550 7.1550 7.2032 7.2032 7.5366 7.5366 7.9796 7.9796 8.3758 8.3758 8.5101 8.5101 8.6869 8.6869 8.7869 8.7869 8.8472 8.8472 8.9983 8.9983 9.2711 9.2711 9.4066 9.4066 9.5405 9.5405 9.7813 9.7813 14.0087 14.0087 14.2065 14.2065 14.5623 14.5623 14.8669 14.8669 16.8675 16.8675 17.3318 17.3318 17.4673 17.4674 17.5170 17.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5400 PWs) bands (ev): -44.2533 -44.2533 -21.9274 -21.9274 -19.8756 -19.8756 -19.8744 -19.8744 -14.9724 -14.9724 -14.9452 -14.9452 -6.8764 -6.8764 -6.6346 -6.6346 -6.3865 -6.3865 -5.9358 -5.9358 -5.8896 -5.8896 -5.7138 -5.7138 -2.6673 -2.6673 -2.6236 -2.6236 -1.9106 -1.9106 -1.7735 -1.7735 -1.7141 -1.7141 -1.5120 -1.5120 -1.4424 -1.4424 0.3279 0.3279 0.4917 0.4917 0.5243 0.5243 0.5645 0.5645 4.3224 4.3224 6.3531 6.3531 6.4222 6.4222 6.8538 6.8538 7.0259 7.0259 7.1111 7.1111 7.9548 7.9548 8.0208 8.0208 8.0418 8.0418 8.2563 8.2563 8.4448 8.4448 8.8112 8.8112 8.9501 8.9501 9.0632 9.0632 9.2649 9.2649 9.3135 9.3135 9.3515 9.3515 9.8908 9.8908 13.8571 13.8571 14.4444 14.4444 14.5458 14.5458 14.5846 14.5846 16.8867 16.8867 17.2438 17.2438 17.4128 17.4128 17.7028 17.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9197 ev ! total energy = -579.29116863 Ry Harris-Foulkes estimate = -579.29116864 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.93780634 Ry hartree contribution = 121.57232136 Ry xc contribution = -150.84923725 Ry ewald contribution = -422.07644640 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2NbInO6.save init_run : 2.11s CPU 2.23s WALL ( 1 calls) electrons : 77.21s CPU 78.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.64s CPU 67.32s WALL ( 11 calls) sum_band : 9.10s CPU 9.20s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.06s WALL ( 12 calls) newd : 1.40s CPU 1.45s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 437 calls) cegterg : 64.96s CPU 65.54s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.19s WALL ( 209 calls) addusdens : 1.08s CPU 1.09s WALL ( 11 calls) Called by *egterg: h_psi : 37.12s CPU 37.36s WALL ( 1226 calls) s_psi : 2.77s CPU 2.73s WALL ( 1226 calls) g_psi : 0.08s CPU 0.07s WALL ( 998 calls) cdiaghg : 20.03s CPU 20.30s WALL ( 1207 calls) cegterg:over : 2.42s CPU 2.43s WALL ( 998 calls) cegterg:upda : 1.94s CPU 2.06s WALL ( 998 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 209 calls) cdiaghg:chol : 1.20s CPU 1.21s WALL ( 1207 calls) cdiaghg:inve : 0.84s CPU 0.89s WALL ( 1207 calls) cdiaghg:para : 1.65s CPU 1.62s WALL ( 2414 calls) Called by h_psi: h_psi:vloc : 31.50s CPU 31.76s WALL ( 1226 calls) h_psi:vnl : 5.51s CPU 5.48s WALL ( 1226 calls) add_vuspsi : 3.01s CPU 2.93s WALL ( 1226 calls) General routines calbec : 3.37s CPU 3.41s WALL ( 1435 calls) fft : 0.10s CPU 0.13s WALL ( 356 calls) ffts : 0.04s CPU 0.02s WALL ( 92 calls) fftw : 34.64s CPU 34.97s WALL ( 276300 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 10.60s CPU 10.52s WALL ( 276748 calls) PWSCF : 1m24.25s CPU 1m26.78s WALL This run was terminated on: 14:19:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=