Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47: 7 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 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 43 12 2560 1124 172 Max 77 44 13 2563 1139 177 Sum 2713 1555 439 92217 40677 6231 bravais-lattice index = 14 lattice parameter (alat) = 10.9727 a.u. unit-cell volume = 934.1570 (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 = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.972652 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 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. # 2 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ta 13.00 180.94790 Ta( 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: 92217 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 40677 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 290, 98) NL pseudopotentials 0.49 Mb ( 145, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2561) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 290, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.98104, renormalised to 82.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 12.6 secs total energy = -614.66534351 Ry Harris-Foulkes estimate = -617.37966274 Ry estimated scf accuracy < 3.52934703 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 5.0 total cpu time spent up to now is 20.9 secs total energy = -614.19046649 Ry Harris-Foulkes estimate = -618.84708938 Ry estimated scf accuracy < 12.32186504 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 3.9 total cpu time spent up to now is 27.4 secs total energy = -616.67368632 Ry Harris-Foulkes estimate = -616.83845598 Ry estimated scf accuracy < 0.45442812 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.8 total cpu time spent up to now is 32.3 secs total energy = -616.68470667 Ry Harris-Foulkes estimate = -616.72245373 Ry estimated scf accuracy < 0.08321679 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.7 total cpu time spent up to now is 40.2 secs total energy = -616.71371372 Ry Harris-Foulkes estimate = -616.71603421 Ry estimated scf accuracy < 0.00868757 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.5 total cpu time spent up to now is 44.8 secs total energy = -616.71231562 Ry Harris-Foulkes estimate = -616.71433843 Ry estimated scf accuracy < 0.00419269 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 6.5 total cpu time spent up to now is 52.2 secs total energy = -616.71326365 Ry Harris-Foulkes estimate = -616.71326603 Ry estimated scf accuracy < 0.00001323 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 4.5 total cpu time spent up to now is 60.4 secs total energy = -616.71328340 Ry Harris-Foulkes estimate = -616.71328803 Ry estimated scf accuracy < 0.00000947 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.1 total cpu time spent up to now is 65.4 secs total energy = -616.71328498 Ry Harris-Foulkes estimate = -616.71328504 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 4.9 total cpu time spent up to now is 73.8 secs total energy = -616.71328530 Ry Harris-Foulkes estimate = -616.71328534 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.3 total cpu time spent up to now is 78.2 secs total energy = -616.71328530 Ry Harris-Foulkes estimate = -616.71328531 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 3.9 total cpu time spent up to now is 84.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -58.0410 -58.0410 -30.9229 -30.9229 -24.0182 -24.0182 -23.9892 -23.9892 -22.2907 -22.2907 -22.2907 -22.2907 -8.0864 -8.0864 -7.4091 -7.4091 -7.4091 -7.4091 -6.9299 -6.9299 -6.8983 -6.8983 -6.7648 -6.7648 -6.6875 -6.6875 -6.6875 -6.6875 -5.7879 -5.7879 -5.7879 -5.7879 -5.6150 -5.6150 -5.6150 -5.6150 -3.0672 -3.0672 -3.0672 -3.0672 -2.3515 -2.3515 -2.2068 -2.2068 -2.2068 -2.2068 3.0475 3.0475 5.7781 5.7781 5.9716 5.9716 5.9716 5.9716 5.9762 5.9762 6.2671 6.2671 6.2671 6.2671 6.7087 6.7087 6.7087 6.7087 8.2087 8.2087 8.2087 8.2087 8.2244 8.2244 8.5208 8.5208 8.6188 8.6188 8.6188 8.6188 9.2166 9.2166 9.2347 9.2347 9.2347 9.2347 13.2323 13.2323 13.2323 13.2323 13.5286 13.5286 13.5757 13.5757 14.3896 14.3896 14.3896 14.3896 15.2711 15.2712 15.3600 15.3600 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 ( 5071 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0156 -24.0156 -23.9918 -23.9918 -22.2908 -22.2908 -22.2904 -22.2904 -8.0576 -8.0576 -7.4058 -7.4058 -7.3762 -7.3762 -7.1507 -7.1507 -7.0427 -7.0427 -6.8020 -6.8020 -6.6959 -6.6959 -6.5865 -6.5865 -5.7230 -5.7230 -5.6447 -5.6447 -5.6022 -5.6022 -5.5561 -5.5561 -3.0568 -3.0568 -3.0506 -3.0506 -2.3536 -2.3536 -2.1651 -2.1651 -2.1492 -2.1492 3.3537 3.3537 5.3699 5.3699 5.6025 5.6025 5.6951 5.6951 6.0190 6.0190 6.0288 6.0288 6.0708 6.0708 7.1644 7.1644 7.3049 7.3049 7.9649 7.9649 7.9719 7.9719 8.0115 8.0115 8.2996 8.2996 8.6801 8.6801 8.7549 8.7549 8.9828 8.9828 9.0070 9.0070 9.1246 9.1246 13.2951 13.2951 13.3658 13.3658 13.6790 13.6790 14.1892 14.1892 14.8103 14.8103 14.8172 14.8172 15.6286 15.6289 15.6994 15.7027 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 ( 5054 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0083 -24.0083 -23.9990 -23.9990 -22.2908 -22.2908 -22.2898 -22.2898 -7.9333 -7.9333 -7.5409 -7.5409 -7.3564 -7.3564 -7.2832 -7.2832 -7.2189 -7.2189 -7.0069 -7.0069 -6.5801 -6.5801 -6.5217 -6.5217 -5.6285 -5.6285 -5.5900 -5.5900 -5.4676 -5.4676 -5.4533 -5.4533 -3.0438 -3.0438 -3.0278 -3.0278 -2.3565 -2.3565 -2.0916 -2.0916 -2.0480 -2.0480 4.1065 4.1065 4.8954 4.8954 5.0489 5.0489 5.0702 5.0702 5.9985 5.9985 6.0947 6.0947 6.1330 6.1330 7.0904 7.0904 7.4167 7.4167 7.4837 7.4837 7.7887 7.7887 7.8964 7.8964 8.5239 8.5239 8.5366 8.5366 8.5638 8.5638 8.8693 8.8693 8.9276 8.9276 9.0474 9.0474 13.3640 13.3640 13.5034 13.5034 13.7923 13.7923 15.3262 15.3262 15.7414 15.7414 15.7703 15.7703 15.9265 15.9265 16.2531 16.2531 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 ( 5071 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0156 -24.0156 -23.9918 -23.9918 -22.2908 -22.2908 -22.2904 -22.2904 -8.0576 -8.0576 -7.4058 -7.4058 -7.3762 -7.3762 -7.1507 -7.1507 -7.0427 -7.0427 -6.8020 -6.8020 -6.6959 -6.6959 -6.5865 -6.5865 -5.7230 -5.7230 -5.6447 -5.6447 -5.6022 -5.6022 -5.5561 -5.5561 -3.0568 -3.0568 -3.0506 -3.0506 -2.3536 -2.3536 -2.1651 -2.1651 -2.1492 -2.1492 3.3537 3.3537 5.3699 5.3699 5.6025 5.6025 5.6951 5.6951 6.0190 6.0190 6.0288 6.0288 6.0708 6.0708 7.1644 7.1644 7.3049 7.3049 7.9649 7.9649 7.9719 7.9719 8.0115 8.0115 8.2996 8.2996 8.6801 8.6801 8.7549 8.7549 8.9828 8.9828 9.0070 9.0070 9.1246 9.1246 13.2951 13.2951 13.3658 13.3658 13.6790 13.6790 14.1892 14.1892 14.8103 14.8103 14.8172 14.8172 15.6286 15.6286 15.6993 15.6994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5045 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0151 -24.0151 -23.9923 -23.9923 -22.2909 -22.2909 -22.2901 -22.2901 -8.0997 -8.0997 -7.4014 -7.4014 -7.3208 -7.3208 -7.1325 -7.1325 -7.1166 -7.1166 -6.9223 -6.9223 -6.6886 -6.6886 -6.4840 -6.4840 -5.6695 -5.6695 -5.6183 -5.6183 -5.6071 -5.6071 -5.5284 -5.5284 -3.0727 -3.0727 -3.0460 -3.0460 -2.3543 -2.3543 -2.2089 -2.2089 -2.1293 -2.1293 3.3907 3.3907 4.9999 4.9999 5.7569 5.7569 5.8735 5.8735 5.9883 5.9883 6.1925 6.1925 6.4060 6.4060 6.7044 6.7044 7.2932 7.2932 7.9721 7.9721 8.0600 8.0600 8.0789 8.0789 8.3655 8.3655 8.4412 8.4412 8.4653 8.4653 8.8636 8.8636 8.8918 8.8918 9.2045 9.2045 13.3103 13.3103 13.4948 13.4948 13.8048 13.8048 14.3231 14.3231 14.8998 14.8998 14.9250 14.9250 15.4384 15.4384 15.9772 15.9773 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 ( 5078 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0103 -24.0103 -23.9970 -23.9970 -22.2909 -22.2909 -22.2897 -22.2897 -8.0785 -8.0785 -7.5294 -7.5294 -7.3643 -7.3643 -7.2092 -7.2092 -7.1751 -7.1751 -7.0125 -7.0125 -6.5911 -6.5911 -6.4318 -6.4318 -5.5865 -5.5865 -5.5780 -5.5780 -5.4676 -5.4676 -5.4493 -5.4493 -3.0631 -3.0631 -3.0480 -3.0480 -2.3572 -2.3572 -2.1622 -2.1622 -2.1211 -2.1211 3.6405 3.6405 4.9863 4.9863 5.4732 5.4732 5.6118 5.6118 5.9208 5.9208 6.1993 6.1993 6.2448 6.2448 7.1719 7.1719 7.2797 7.2797 7.5850 7.5850 7.7265 7.7265 7.9326 7.9326 8.2209 8.2209 8.4446 8.4446 8.4854 8.4854 8.5966 8.5966 8.6825 8.6825 9.0509 9.0509 13.4170 13.4170 13.6768 13.6768 13.9857 13.9857 14.9771 14.9771 15.6011 15.6011 15.6248 15.6248 15.9249 15.9249 16.5028 16.5028 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 ( 5091 PWs) bands (ev): -58.0410 -58.0410 -30.9231 -30.9231 -24.0047 -24.0047 -24.0026 -24.0026 -22.2907 -22.2907 -22.2898 -22.2898 -7.9452 -7.9452 -7.7736 -7.7736 -7.3194 -7.3194 -7.2311 -7.2311 -7.1761 -7.1761 -7.0533 -7.0533 -6.5010 -6.5010 -6.4800 -6.4800 -5.5708 -5.5708 -5.5508 -5.5508 -5.4289 -5.4289 -5.4232 -5.4232 -3.0625 -3.0625 -3.0368 -3.0368 -2.3581 -2.3581 -2.1558 -2.1558 -2.0669 -2.0669 3.8932 3.8932 4.8788 4.8788 5.0510 5.0510 5.6609 5.6609 5.9465 5.9465 6.1536 6.1536 6.2033 6.2033 7.1502 7.1502 7.3525 7.3525 7.5160 7.5160 7.6910 7.6910 7.8071 7.8071 8.1631 8.1631 8.3349 8.3349 8.5151 8.5151 8.6486 8.6486 8.7389 8.7389 8.9396 8.9396 13.4790 13.4790 13.6840 13.6840 14.0026 14.0026 15.3824 15.3824 16.0887 16.0887 16.2040 16.2040 16.3415 16.3415 16.3858 16.3858 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 ( 5090 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0117 -24.0117 -23.9956 -23.9956 -22.2907 -22.2907 -22.2901 -22.2901 -8.0335 -8.0335 -7.4691 -7.4691 -7.3648 -7.3648 -7.2898 -7.2898 -7.1057 -7.1057 -6.9610 -6.9610 -6.6101 -6.6101 -6.5029 -6.5029 -5.6355 -5.6355 -5.5781 -5.5781 -5.5164 -5.5164 -5.4903 -5.4903 -3.0650 -3.0650 -3.0332 -3.0332 -2.3560 -2.3560 -2.1768 -2.1768 -2.0687 -2.0687 3.7460 3.7460 4.9254 4.9254 5.0603 5.0603 5.6749 5.6749 6.0459 6.0459 6.1338 6.1338 6.3518 6.3518 7.0106 7.0106 7.5544 7.5544 7.6263 7.6263 7.9039 7.9039 7.9406 7.9406 8.2242 8.2242 8.2944 8.2944 8.6206 8.6206 8.7844 8.7844 8.9814 8.9814 9.0057 9.0057 13.4152 13.4152 13.5216 13.5216 13.8461 13.8461 14.9244 14.9244 15.3703 15.3703 15.4189 15.4189 15.9562 15.9562 16.0732 16.0732 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 ( 5054 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0083 -24.0083 -23.9990 -23.9990 -22.2908 -22.2908 -22.2898 -22.2898 -7.9333 -7.9333 -7.5409 -7.5409 -7.3564 -7.3564 -7.2832 -7.2832 -7.2189 -7.2189 -7.0069 -7.0069 -6.5801 -6.5801 -6.5217 -6.5217 -5.6285 -5.6285 -5.5900 -5.5900 -5.4676 -5.4676 -5.4533 -5.4533 -3.0438 -3.0438 -3.0278 -3.0278 -2.3565 -2.3565 -2.0916 -2.0916 -2.0480 -2.0480 4.1065 4.1065 4.8954 4.8954 5.0489 5.0489 5.0702 5.0702 5.9985 5.9985 6.0947 6.0947 6.1330 6.1330 7.0904 7.0904 7.4167 7.4167 7.4837 7.4837 7.7887 7.7887 7.8964 7.8964 8.5239 8.5239 8.5366 8.5366 8.5638 8.5638 8.8693 8.8693 8.9276 8.9276 9.0474 9.0474 13.3640 13.3640 13.5034 13.5034 13.7923 13.7923 15.3262 15.3262 15.7414 15.7414 15.7703 15.7703 15.9265 15.9265 16.2531 16.2531 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 ( 5078 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0103 -24.0103 -23.9970 -23.9970 -22.2909 -22.2909 -22.2897 -22.2897 -8.0785 -8.0785 -7.5294 -7.5294 -7.3643 -7.3643 -7.2092 -7.2092 -7.1751 -7.1751 -7.0125 -7.0125 -6.5911 -6.5911 -6.4318 -6.4318 -5.5865 -5.5865 -5.5780 -5.5780 -5.4676 -5.4676 -5.4493 -5.4493 -3.0631 -3.0631 -3.0480 -3.0480 -2.3572 -2.3572 -2.1622 -2.1622 -2.1211 -2.1211 3.6405 3.6405 4.9863 4.9863 5.4732 5.4732 5.6118 5.6118 5.9208 5.9208 6.1993 6.1993 6.2448 6.2448 7.1719 7.1719 7.2797 7.2797 7.5850 7.5850 7.7265 7.7265 7.9326 7.9326 8.2209 8.2209 8.4446 8.4446 8.4854 8.4854 8.5966 8.5966 8.6825 8.6825 9.0509 9.0509 13.4170 13.4170 13.6768 13.6768 13.9857 13.9857 14.9771 14.9771 15.6011 15.6011 15.6248 15.6248 15.9249 15.9249 16.5028 16.5028 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 ( 5073 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0100 -24.0100 -23.9973 -23.9973 -22.2911 -22.2911 -22.2891 -22.2891 -8.2111 -8.2111 -7.5530 -7.5530 -7.3890 -7.3890 -7.3029 -7.3029 -7.1695 -7.1695 -6.8603 -6.8603 -6.6117 -6.6117 -6.3055 -6.3055 -5.5953 -5.5953 -5.4880 -5.4880 -5.3954 -5.3954 -5.3921 -5.3921 -3.0874 -3.0874 -3.0829 -3.0829 -2.3593 -2.3593 -2.2314 -2.2314 -2.2123 -2.2123 3.2697 3.2697 5.4136 5.4136 5.7808 5.7808 6.0040 6.0040 6.2191 6.2191 6.3548 6.3548 6.4770 6.4770 6.6991 6.6991 7.0864 7.0864 7.6138 7.6138 7.6316 7.6316 7.7948 7.7948 7.8055 7.8055 8.1508 8.1508 8.1783 8.1783 8.3557 8.3557 8.4270 8.4270 9.1657 9.1657 13.3978 13.3978 13.9471 13.9471 14.3205 14.3205 14.5101 14.5101 15.6835 15.6835 15.8079 15.8079 16.2357 16.2357 16.6674 16.6674 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 ( 5068 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0071 -24.0071 -24.0002 -24.0002 -22.2909 -22.2909 -22.2892 -22.2892 -8.1408 -8.1408 -7.7397 -7.7397 -7.3565 -7.3565 -7.2686 -7.2686 -7.1783 -7.1783 -6.9059 -6.9059 -6.5155 -6.5155 -6.3411 -6.3411 -5.5675 -5.5675 -5.4814 -5.4814 -5.3854 -5.3854 -5.3833 -5.3833 -3.0949 -3.0949 -3.0661 -3.0661 -2.3596 -2.3596 -2.2470 -2.2470 -2.1595 -2.1595 3.3671 3.3671 5.3710 5.3710 5.5809 5.5809 5.8433 5.8433 5.9903 5.9903 6.3152 6.3152 6.8433 6.8433 7.0407 7.0407 7.1805 7.1805 7.2961 7.2961 7.6112 7.6112 7.6413 7.6413 7.7746 7.7746 8.0362 8.0362 8.2645 8.2645 8.3221 8.3221 8.5169 8.5169 9.0291 9.0291 13.4643 13.4643 13.9586 13.9586 14.3105 14.3105 14.6961 14.6961 16.0829 16.0829 16.1446 16.1446 16.4274 16.4274 16.6899 16.6902 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 ( 5091 PWs) bands (ev): -58.0410 -58.0410 -30.9231 -30.9231 -24.0047 -24.0047 -24.0026 -24.0026 -22.2907 -22.2907 -22.2898 -22.2898 -7.9452 -7.9452 -7.7736 -7.7736 -7.3194 -7.3194 -7.2311 -7.2311 -7.1761 -7.1761 -7.0533 -7.0533 -6.5010 -6.5010 -6.4800 -6.4800 -5.5708 -5.5708 -5.5508 -5.5508 -5.4289 -5.4289 -5.4232 -5.4232 -3.0625 -3.0625 -3.0368 -3.0368 -2.3581 -2.3581 -2.1558 -2.1558 -2.0669 -2.0669 3.8932 3.8932 4.8788 4.8788 5.0510 5.0510 5.6609 5.6609 5.9465 5.9465 6.1536 6.1536 6.2033 6.2033 7.1502 7.1502 7.3525 7.3525 7.5160 7.5160 7.6910 7.6910 7.8071 7.8071 8.1631 8.1631 8.3349 8.3349 8.5151 8.5151 8.6486 8.6486 8.7389 8.7389 8.9396 8.9396 13.4790 13.4790 13.6840 13.6840 14.0026 14.0026 15.3824 15.3824 16.0887 16.0887 16.2040 16.2040 16.3415 16.3415 16.3858 16.3858 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 ( 5078 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0103 -24.0103 -23.9970 -23.9970 -22.2909 -22.2909 -22.2897 -22.2897 -8.0785 -8.0785 -7.5294 -7.5294 -7.3643 -7.3643 -7.2092 -7.2092 -7.1751 -7.1751 -7.0125 -7.0125 -6.5911 -6.5911 -6.4318 -6.4318 -5.5865 -5.5865 -5.5780 -5.5780 -5.4676 -5.4676 -5.4493 -5.4493 -3.0631 -3.0631 -3.0480 -3.0480 -2.3572 -2.3572 -2.1622 -2.1622 -2.1211 -2.1211 3.6405 3.6405 4.9863 4.9863 5.4732 5.4732 5.6118 5.6118 5.9208 5.9208 6.1993 6.1993 6.2448 6.2448 7.1719 7.1719 7.2797 7.2797 7.5850 7.5850 7.7265 7.7265 7.9326 7.9326 8.2209 8.2209 8.4446 8.4446 8.4854 8.4854 8.5966 8.5966 8.6825 8.6825 9.0509 9.0509 13.4170 13.4170 13.6768 13.6768 13.9857 13.9857 14.9771 14.9771 15.6011 15.6011 15.6248 15.6248 15.9249 15.9249 16.5028 16.5028 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 ( 5090 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0117 -24.0117 -23.9956 -23.9956 -22.2907 -22.2907 -22.2901 -22.2901 -8.0335 -8.0335 -7.4691 -7.4691 -7.3648 -7.3648 -7.2898 -7.2898 -7.1057 -7.1057 -6.9610 -6.9610 -6.6101 -6.6101 -6.5029 -6.5029 -5.6355 -5.6355 -5.5781 -5.5781 -5.5164 -5.5164 -5.4903 -5.4903 -3.0650 -3.0650 -3.0332 -3.0332 -2.3560 -2.3560 -2.1768 -2.1768 -2.0687 -2.0687 3.7460 3.7460 4.9254 4.9254 5.0603 5.0603 5.6749 5.6749 6.0459 6.0459 6.1338 6.1338 6.3518 6.3518 7.0106 7.0106 7.5544 7.5544 7.6263 7.6263 7.9039 7.9039 7.9406 7.9406 8.2242 8.2242 8.2944 8.2944 8.6206 8.6206 8.7844 8.7844 8.9814 8.9814 9.0057 9.0057 13.4152 13.4152 13.5216 13.5216 13.8461 13.8461 14.9244 14.9244 15.3703 15.3703 15.4189 15.4189 15.9562 15.9562 16.0732 16.0732 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 ( 5108 PWs) bands (ev): -58.0410 -58.0410 -30.9231 -30.9231 -24.0063 -24.0063 -24.0010 -24.0010 -22.2908 -22.2908 -22.2896 -22.2896 -8.0550 -8.0550 -7.7968 -7.7968 -7.3298 -7.3298 -7.2165 -7.2165 -7.1516 -7.1516 -7.0222 -7.0222 -6.4862 -6.4862 -6.3998 -6.3998 -5.5459 -5.5459 -5.5200 -5.5200 -5.4075 -5.4075 -5.4055 -5.4055 -3.0874 -3.0874 -3.0503 -3.0503 -2.3591 -2.3591 -2.2279 -2.2279 -2.1100 -2.1100 3.5713 3.5713 4.9727 4.9727 5.5557 5.5557 5.6292 5.6292 6.1406 6.1406 6.2601 6.2601 6.5047 6.5047 7.0561 7.0561 7.3884 7.3884 7.5282 7.5282 7.6221 7.6221 7.6433 7.6433 7.9707 7.9707 8.0374 8.0374 8.2949 8.2949 8.5639 8.5639 8.5864 8.5864 8.8951 8.8951 13.5569 13.5569 13.7728 13.7728 14.2278 14.2278 14.9793 14.9793 16.1095 16.1095 16.2379 16.2379 16.5301 16.5301 16.5671 16.5671 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 ( 5091 PWs) bands (ev): -58.0410 -58.0410 -30.9231 -30.9231 -24.0047 -24.0047 -24.0026 -24.0026 -22.2907 -22.2907 -22.2898 -22.2898 -7.9452 -7.9452 -7.7736 -7.7736 -7.3194 -7.3194 -7.2311 -7.2311 -7.1761 -7.1761 -7.0533 -7.0533 -6.5010 -6.5010 -6.4800 -6.4800 -5.5708 -5.5708 -5.5508 -5.5508 -5.4289 -5.4289 -5.4232 -5.4232 -3.0625 -3.0625 -3.0368 -3.0368 -2.3581 -2.3581 -2.1558 -2.1558 -2.0669 -2.0669 3.8932 3.8932 4.8788 4.8788 5.0510 5.0510 5.6609 5.6609 5.9465 5.9465 6.1536 6.1536 6.2033 6.2033 7.1502 7.1502 7.3525 7.3525 7.5160 7.5160 7.6910 7.6910 7.8071 7.8071 8.1631 8.1631 8.3349 8.3349 8.5151 8.5151 8.6486 8.6486 8.7389 8.7389 8.9396 8.9396 13.4790 13.4790 13.6840 13.6840 14.0026 14.0026 15.3824 15.3824 16.0887 16.0887 16.2040 16.2040 16.3415 16.3415 16.3858 16.3858 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 ( 5108 PWs) bands (ev): -58.0410 -58.0410 -30.9231 -30.9231 -24.0063 -24.0063 -24.0010 -24.0010 -22.2908 -22.2908 -22.2896 -22.2896 -8.0550 -8.0550 -7.7968 -7.7968 -7.3298 -7.3298 -7.2165 -7.2165 -7.1516 -7.1516 -7.0222 -7.0222 -6.4862 -6.4862 -6.3998 -6.3998 -5.5459 -5.5459 -5.5200 -5.5200 -5.4075 -5.4075 -5.4055 -5.4055 -3.0874 -3.0874 -3.0503 -3.0503 -2.3591 -2.3591 -2.2279 -2.2279 -2.1100 -2.1100 3.5713 3.5713 4.9727 4.9727 5.5557 5.5557 5.6292 5.6292 6.1406 6.1406 6.2601 6.2601 6.5047 6.5047 7.0561 7.0561 7.3884 7.3884 7.5282 7.5282 7.6221 7.6221 7.6433 7.6433 7.9707 7.9707 8.0374 8.0374 8.2949 8.2949 8.5639 8.5639 8.5864 8.5864 8.8951 8.8951 13.5569 13.5569 13.7728 13.7728 14.2278 14.2278 14.9793 14.9793 16.1095 16.1095 16.2379 16.2379 16.5301 16.5301 16.5671 16.5671 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 ( 5068 PWs) bands (ev): -58.0410 -58.0410 -30.9230 -30.9230 -24.0071 -24.0071 -24.0002 -24.0002 -22.2909 -22.2909 -22.2892 -22.2892 -8.1408 -8.1408 -7.7397 -7.7397 -7.3565 -7.3565 -7.2686 -7.2686 -7.1783 -7.1783 -6.9059 -6.9059 -6.5155 -6.5155 -6.3411 -6.3411 -5.5675 -5.5675 -5.4814 -5.4814 -5.3854 -5.3854 -5.3833 -5.3833 -3.0949 -3.0949 -3.0661 -3.0661 -2.3596 -2.3596 -2.2470 -2.2470 -2.1595 -2.1595 3.3671 3.3671 5.3710 5.3710 5.5809 5.5809 5.8433 5.8433 5.9903 5.9903 6.3152 6.3152 6.8433 6.8433 7.0407 7.0407 7.1805 7.1805 7.2961 7.2961 7.6112 7.6112 7.6413 7.6413 7.7746 7.7746 8.0362 8.0362 8.2645 8.2645 8.3221 8.3221 8.5169 8.5169 9.0291 9.0291 13.4643 13.4643 13.9586 13.9586 14.3105 14.3105 14.6961 14.6961 16.0829 16.0829 16.1446 16.1446 16.4274 16.4274 16.6899 16.6899 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 12.0433 ev ! total energy = -616.71328531 Ry Harris-Foulkes estimate = -616.71328531 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.09478432 Ry hartree contribution = 124.71262371 Ry xc contribution = -169.10737692 Ry ewald contribution = -427.22374778 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr2TaInO6.save init_run : 2.42s CPU 2.52s WALL ( 1 calls) electrons : 77.62s CPU 78.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.63s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 67.26s CPU 68.12s WALL ( 12 calls) sum_band : 8.87s CPU 8.98s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.42s CPU 1.46s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 475 calls) cegterg : 65.53s CPU 66.30s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.25s WALL ( 228 calls) addusdens : 1.14s CPU 1.14s WALL ( 12 calls) Called by *egterg: h_psi : 35.70s CPU 36.12s WALL ( 1250 calls) s_psi : 2.70s CPU 2.73s WALL ( 1250 calls) g_psi : 0.07s CPU 0.07s WALL ( 1003 calls) cdiaghg : 21.64s CPU 21.85s WALL ( 1231 calls) cegterg:over : 2.55s CPU 2.57s WALL ( 1003 calls) cegterg:upda : 2.18s CPU 2.11s WALL ( 1003 calls) cegterg:last : 0.60s CPU 0.63s WALL ( 228 calls) cdiaghg:chol : 1.40s CPU 1.32s WALL ( 1231 calls) cdiaghg:inve : 0.88s CPU 0.96s WALL ( 1231 calls) cdiaghg:para : 1.68s CPU 1.75s WALL ( 2462 calls) Called by h_psi: h_psi:vloc : 29.87s CPU 30.26s WALL ( 1250 calls) h_psi:vnl : 5.73s CPU 5.74s WALL ( 1250 calls) add_vuspsi : 3.07s CPU 3.09s WALL ( 1250 calls) General routines calbec : 3.52s CPU 3.55s WALL ( 1478 calls) fft : 0.16s CPU 0.14s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 31.44s CPU 31.93s WALL ( 303148 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 10.84s CPU 11.19s WALL ( 303635 calls) PWSCF : 1m24.81s CPU 1m27.32s WALL This run was terminated on: 19:48:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=