Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16: 2 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 38 22 7 913 426 72 Max 39 23 8 917 439 74 Sum 1369 823 253 32935 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.6455 a.u. unit-cell volume = 456.9297 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 8.645460 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 2 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Sr 10.00 87.62000 Sr( 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: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 118, 24) NL pseudopotentials 0.06 Mb ( 59, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 914) G-vector shells 0.00 Mb ( 276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 118, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99218, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 28.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.8 total cpu time spent up to now is 6.6 secs total energy = -98.99666996 Ry Harris-Foulkes estimate = -99.00403108 Ry estimated scf accuracy < 0.02564597 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.8 secs total energy = -99.00092453 Ry Harris-Foulkes estimate = -99.00231905 Ry estimated scf accuracy < 0.00308459 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 4.2 total cpu time spent up to now is 9.3 secs total energy = -99.00185188 Ry Harris-Foulkes estimate = -99.00176534 Ry estimated scf accuracy < 0.00028391 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 4.4 total cpu time spent up to now is 10.9 secs total energy = -99.00188157 Ry Harris-Foulkes estimate = -99.00188360 Ry estimated scf accuracy < 0.00000655 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 3.2 total cpu time spent up to now is 12.3 secs total energy = -99.00188379 Ry Harris-Foulkes estimate = -99.00188402 Ry estimated scf accuracy < 0.00000048 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 2.2 total cpu time spent up to now is 13.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -28.0158 -28.0158 -10.8237 -10.8237 -9.6808 -9.6808 -9.6808 -9.6808 -3.8534 -3.8534 5.7822 5.7822 6.6879 6.6879 6.6879 6.6879 9.5603 9.5603 9.5603 9.5604 9.5942 9.5943 9.6556 9.6556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1952 PWs) bands (ev): -28.0144 -28.0144 -10.8352 -10.8352 -9.7101 -9.7101 -9.6824 -9.6824 -3.7102 -3.7102 5.2467 5.2467 6.0008 6.0008 6.3117 6.3117 9.5479 9.5479 9.8643 9.8643 9.8752 9.8752 10.7141 10.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1961 PWs) bands (ev): -28.0114 -28.0114 -10.8621 -10.8621 -9.7715 -9.7715 -9.6859 -9.6859 -3.3679 -3.3679 4.0983 4.0983 5.3098 5.3098 5.7147 5.7147 9.6908 9.6908 10.6126 10.6126 10.6139 10.6139 12.1696 12.1696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1943 PWs) bands (ev): -28.0089 -28.0089 -10.8846 -10.8846 -9.8165 -9.8165 -9.6887 -9.6887 -3.0644 -3.0644 3.3051 3.3051 4.9514 4.9514 5.3544 5.3544 10.1753 10.1753 11.6204 11.6204 11.6354 11.6354 11.9869 11.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1952 PWs) bands (ev): -28.0144 -28.0144 -10.8352 -10.8352 -9.7101 -9.7101 -9.6824 -9.6824 -3.7102 -3.7102 5.2467 5.2467 6.0008 6.0008 6.3117 6.3117 9.5479 9.5479 9.8643 9.8643 9.8752 9.8752 10.7141 10.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1965 PWs) bands (ev): -28.0140 -28.0140 -10.8383 -10.8383 -9.7104 -9.7104 -9.6911 -9.6911 -3.6782 -3.6782 5.0443 5.0443 5.9689 5.9689 6.3874 6.3874 9.0887 9.0888 10.1441 10.1441 10.3310 10.3313 10.4026 10.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1960 PWs) bands (ev): -28.0115 -28.0115 -10.8584 -10.8584 -9.7552 -9.7552 -9.6968 -9.6968 -3.4418 -3.4418 4.3027 4.3027 5.4613 5.4613 5.9098 5.9098 9.1080 9.1080 10.6047 10.6047 10.8513 10.8513 11.4193 11.4193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1953 PWs) bands (ev): -28.0088 -28.0088 -10.8809 -10.8809 -9.8015 -9.8015 -9.7018 -9.7018 -3.1611 -3.1611 3.6344 3.6344 4.9787 4.9787 5.4389 5.4389 9.6523 9.6523 11.4693 11.4693 11.7917 11.7917 12.1238 12.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1962 PWs) bands (ev): -28.0080 -28.0080 -10.8883 -10.8883 -9.8157 -9.8157 -9.7034 -9.7034 -3.0570 -3.0570 3.4074 3.4074 4.8576 4.8576 5.2651 5.2651 10.4398 10.4398 11.1744 11.1744 11.7000 11.7000 12.3278 12.3278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1953 PWs) bands (ev): -28.0096 -28.0096 -10.8747 -10.8747 -9.7903 -9.7903 -9.6991 -9.6991 -3.2243 -3.2243 3.7865 3.7865 5.0771 5.0771 5.4594 5.4594 10.1032 10.1032 10.7145 10.7145 11.5987 11.5987 11.6648 11.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1957 PWs) bands (ev): -28.0125 -28.0125 -10.8511 -10.8511 -9.7432 -9.7432 -9.6901 -9.6901 -3.5162 -3.5162 4.5702 4.5702 5.5340 5.5340 5.9470 5.9470 9.8621 9.8621 10.0290 10.0290 10.4160 10.4160 10.6893 10.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1961 PWs) bands (ev): -28.0114 -28.0114 -10.8621 -10.8621 -9.7715 -9.7715 -9.6859 -9.6859 -3.3679 -3.3679 4.0983 4.0983 5.3098 5.3098 5.7147 5.7147 9.6908 9.6908 10.6126 10.6126 10.6139 10.6139 12.1696 12.1700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1960 PWs) bands (ev): -28.0115 -28.0115 -10.8584 -10.8584 -9.7552 -9.7552 -9.6968 -9.6968 -3.4418 -3.4418 4.3027 4.3027 5.4613 5.4613 5.9098 5.9098 9.1080 9.1080 10.6047 10.6047 10.8513 10.8513 11.4193 11.4193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1960 PWs) bands (ev): -28.0098 -28.0098 -10.8674 -10.8674 -9.7617 -9.7617 -9.7143 -9.7143 -3.3981 -3.3981 4.1362 4.1362 5.5374 5.5374 6.0204 6.0204 8.3410 8.3410 10.7409 10.7409 10.8825 10.8825 11.9085 11.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1958 PWs) bands (ev): -28.0077 -28.0077 -10.8818 -10.8818 -9.7861 -9.7861 -9.7252 -9.7252 -3.2711 -3.2711 4.0047 4.0047 5.1541 5.1541 5.6620 5.6620 8.5582 8.5582 11.4019 11.4019 11.4692 11.4692 12.4195 12.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1941 PWs) bands (ev): -28.0067 -28.0067 -10.8901 -10.8901 -9.7998 -9.7998 -9.7329 -9.7329 -3.1482 -3.1482 3.9478 3.9478 4.6768 4.6768 5.3302 5.3302 9.4153 9.4153 11.5956 11.5956 12.0825 12.0825 12.3439 12.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1953 PWs) bands (ev): -28.0075 -28.0075 -10.8867 -10.8867 -9.8006 -9.8006 -9.7228 -9.7228 -3.1238 -3.1238 3.7589 3.7589 4.7762 4.7762 5.2364 5.2364 10.6964 10.6964 11.1170 11.1170 11.2700 11.2700 11.4466 11.4466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1953 PWs) bands (ev): -28.0096 -28.0096 -10.8747 -10.8747 -9.7903 -9.7903 -9.6991 -9.6991 -3.2243 -3.2243 3.7865 3.7865 5.0771 5.0771 5.4594 5.4594 10.1032 10.1032 10.7145 10.7145 11.5987 11.5987 11.6648 11.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1943 PWs) bands (ev): -28.0089 -28.0089 -10.8846 -10.8846 -9.8165 -9.8165 -9.6887 -9.6887 -3.0644 -3.0644 3.3051 3.3051 4.9514 4.9514 5.3544 5.3544 10.1753 10.1753 11.6204 11.6204 11.6354 11.6354 11.9869 11.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1953 PWs) bands (ev): -28.0088 -28.0088 -10.8809 -10.8809 -9.8015 -9.8015 -9.7018 -9.7018 -3.1611 -3.1611 3.6344 3.6344 4.9787 4.9787 5.4389 5.4389 9.6523 9.6523 11.4693 11.4693 11.7917 11.7917 12.1238 12.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1958 PWs) bands (ev): -28.0077 -28.0077 -10.8818 -10.8818 -9.7861 -9.7861 -9.7252 -9.7252 -3.2711 -3.2711 4.0047 4.0047 5.1541 5.1541 5.6620 5.6620 8.5582 8.5582 11.4019 11.4019 11.4692 11.4692 12.4195 12.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1968 PWs) bands (ev): -28.0064 -28.0064 -10.8867 -10.8867 -9.7896 -9.7896 -9.7332 -9.7332 -3.3168 -3.3168 4.1299 4.1299 5.3788 5.3788 5.8700 5.8700 7.8979 7.8979 10.7408 10.7408 11.2736 11.2737 12.7441 12.7446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1948 PWs) bands (ev): -28.0060 -28.0060 -10.8901 -10.8901 -9.7912 -9.7912 -9.7417 -9.7417 -3.2643 -3.2643 4.2237 4.2237 5.0104 5.0104 5.5853 5.5853 8.3504 8.3504 11.0679 11.0679 11.7131 11.7131 12.5775 12.5784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1941 PWs) bands (ev): -28.0067 -28.0067 -10.8901 -10.8901 -9.7998 -9.7998 -9.7329 -9.7329 -3.1482 -3.1482 3.9478 3.9478 4.6768 4.6768 5.3302 5.3302 9.4153 9.4153 11.5956 11.5956 12.0825 12.0825 12.3439 12.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1962 PWs) bands (ev): -28.0080 -28.0080 -10.8883 -10.8883 -9.8157 -9.8157 -9.7034 -9.7034 -3.0570 -3.0570 3.4074 3.4074 4.8576 4.8576 5.2651 5.2651 10.4398 10.4398 11.1744 11.1744 11.7000 11.7000 12.3278 12.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1960 PWs) bands (ev): -28.0115 -28.0115 -10.8584 -10.8584 -9.7552 -9.7552 -9.6968 -9.6968 -3.4418 -3.4418 4.3027 4.3027 5.4613 5.4613 5.9098 5.9098 9.1080 9.1080 10.6047 10.6047 10.8513 10.8513 11.4193 11.4193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1957 PWs) bands (ev): -28.0125 -28.0125 -10.8511 -10.8511 -9.7432 -9.7432 -9.6901 -9.6901 -3.5162 -3.5162 4.5702 4.5702 5.5340 5.5340 5.9470 5.9470 9.8621 9.8621 10.0290 10.0290 10.4160 10.4160 10.6894 10.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1957 PWs) bands (ev): -28.0091 -28.0091 -10.8749 -10.8749 -9.7815 -9.7815 -9.7119 -9.7119 -3.2716 -3.2716 3.9496 3.9496 5.1534 5.1534 5.5467 5.5467 9.2883 9.2883 10.9901 10.9901 11.6795 11.6795 11.7389 11.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1945 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8014 -9.8014 -9.7246 -9.7246 -3.1315 -3.1315 3.7837 3.7837 4.8131 4.8131 5.2425 5.2425 9.9834 9.9834 11.0284 11.0284 11.7218 11.7218 12.3750 12.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1953 PWs) bands (ev): -28.0088 -28.0088 -10.8809 -10.8809 -9.8015 -9.8015 -9.7018 -9.7018 -3.1611 -3.1611 3.6344 3.6344 4.9787 4.9787 5.4389 5.4389 9.6523 9.6523 11.4693 11.4693 11.7917 11.7917 12.1238 12.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1953 PWs) bands (ev): -28.0096 -28.0096 -10.8747 -10.8747 -9.7903 -9.7903 -9.6991 -9.6991 -3.2243 -3.2243 3.7865 3.7865 5.0771 5.0771 5.4594 5.4594 10.1032 10.1032 10.7145 10.7145 11.5987 11.5987 11.6648 11.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1957 PWs) bands (ev): -28.0091 -28.0091 -10.8749 -10.8749 -9.7815 -9.7815 -9.7119 -9.7119 -3.2716 -3.2716 3.9496 3.9496 5.1534 5.1534 5.5467 5.5467 9.2883 9.2883 10.9901 10.9901 11.6795 11.6795 11.7389 11.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1958 PWs) bands (ev): -28.0077 -28.0077 -10.8818 -10.8818 -9.7861 -9.7861 -9.7252 -9.7252 -3.2711 -3.2711 4.0047 4.0047 5.1541 5.1541 5.6620 5.6620 8.5582 8.5582 11.4019 11.4019 11.4692 11.4692 12.4195 12.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1956 PWs) bands (ev): -28.0064 -28.0064 -10.8891 -10.8891 -9.7890 -9.7890 -9.7425 -9.7425 -3.2236 -3.2236 4.1470 4.1470 4.9548 4.9548 5.3214 5.3214 8.9099 8.9099 11.0839 11.0839 11.8614 11.8614 12.4007 12.4007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1941 PWs) bands (ev): -28.0062 -28.0062 -10.8913 -10.8913 -9.7892 -9.7892 -9.7497 -9.7497 -3.1609 -3.1609 4.1841 4.1841 4.6494 4.6494 5.1148 5.1148 9.8253 9.8253 10.8919 10.8919 11.3718 11.3718 12.4964 12.4968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1945 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8014 -9.8014 -9.7246 -9.7246 -3.1315 -3.1315 3.7837 3.7837 4.8131 4.8131 5.2425 5.2425 9.9834 9.9834 11.0284 11.0284 11.7218 11.7218 12.3750 12.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1962 PWs) bands (ev): -28.0080 -28.0080 -10.8883 -10.8883 -9.8157 -9.8157 -9.7034 -9.7034 -3.0570 -3.0570 3.4074 3.4074 4.8576 4.8576 5.2651 5.2651 10.4398 10.4398 11.1744 11.1744 11.7000 11.7000 12.3278 12.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1945 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8014 -9.8014 -9.7246 -9.7246 -3.1315 -3.1315 3.7837 3.7837 4.8131 4.8131 5.2425 5.2425 9.9834 9.9834 11.0284 11.0285 11.7218 11.7218 12.3751 12.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1956 PWs) bands (ev): -28.0064 -28.0064 -10.8891 -10.8891 -9.7890 -9.7890 -9.7425 -9.7425 -3.2236 -3.2236 4.1470 4.1470 4.9548 4.9548 5.3214 5.3214 8.9099 8.9099 11.0839 11.0839 11.8614 11.8614 12.4007 12.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1948 PWs) bands (ev): -28.0060 -28.0060 -10.8901 -10.8901 -9.7912 -9.7912 -9.7417 -9.7417 -3.2643 -3.2643 4.2237 4.2237 5.0104 5.0104 5.5853 5.5853 8.3504 8.3504 11.0679 11.0679 11.7131 11.7131 12.5674 12.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1941 PWs) bands (ev): -28.0067 -28.0067 -10.8901 -10.8901 -9.7998 -9.7998 -9.7329 -9.7329 -3.1482 -3.1482 3.9478 3.9478 4.6768 4.6768 5.3302 5.3302 9.4153 9.4153 11.5956 11.5956 12.0825 12.0825 12.3439 12.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1945 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8014 -9.8014 -9.7246 -9.7246 -3.1315 -3.1315 3.7837 3.7837 4.8131 4.8131 5.2425 5.2425 9.9834 9.9834 11.0284 11.0284 11.7218 11.7218 12.3750 12.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1953 PWs) bands (ev): -28.0075 -28.0075 -10.8867 -10.8867 -9.8006 -9.8006 -9.7228 -9.7228 -3.1238 -3.1238 3.7589 3.7589 4.7762 4.7762 5.2364 5.2364 10.6964 10.6964 11.1170 11.1170 11.2700 11.2700 11.4466 11.4466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1941 PWs) bands (ev): -28.0062 -28.0062 -10.8913 -10.8913 -9.7892 -9.7892 -9.7497 -9.7497 -3.1609 -3.1609 4.1841 4.1841 4.6494 4.6494 5.1148 5.1148 9.8253 9.8253 10.8919 10.8919 11.3718 11.3718 12.4964 12.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0322 ev ! total energy = -99.00188389 Ry Harris-Foulkes estimate = -99.00188389 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.42876699 Ry hartree contribution = 13.26605628 Ry xc contribution = -35.14469697 Ry ewald contribution = -61.69447621 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file SrTe.save init_run : 0.47s CPU 0.52s WALL ( 1 calls) electrons : 10.40s CPU 11.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.32s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.52s CPU 8.84s WALL ( 7 calls) sum_band : 1.60s CPU 1.61s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.27s CPU 0.27s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 660 calls) cegterg : 8.08s CPU 8.41s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.61s WALL ( 308 calls) addusdens : 0.16s CPU 0.16s WALL ( 7 calls) Called by *egterg: h_psi : 4.34s CPU 4.38s WALL ( 1583 calls) s_psi : 0.27s CPU 0.21s WALL ( 1583 calls) g_psi : 0.01s CPU 0.01s WALL ( 1231 calls) cdiaghg : 3.20s CPU 3.48s WALL ( 1495 calls) cegterg:over : 0.22s CPU 0.19s WALL ( 1231 calls) cegterg:upda : 0.11s CPU 0.17s WALL ( 1231 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 308 calls) cdiaghg:chol : 0.17s CPU 0.19s WALL ( 1495 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1495 calls) cdiaghg:para : 0.19s CPU 0.25s WALL ( 2990 calls) Called by h_psi: h_psi:vloc : 3.90s CPU 3.91s WALL ( 1583 calls) h_psi:vnl : 0.43s CPU 0.47s WALL ( 1583 calls) add_vuspsi : 0.25s CPU 0.26s WALL ( 1583 calls) General routines calbec : 0.24s CPU 0.26s WALL ( 1891 calls) fft : 0.03s CPU 0.04s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 4.28s CPU 4.27s WALL ( 98620 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.19s CPU 2.21s WALL ( 98887 calls) PWSCF : 13.38s CPU 15.89s WALL This run was terminated on: 21:16:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=