Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:46 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 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 35 21 6 821 379 65 Max 36 22 7 825 391 68 Sum 1261 757 241 29603 13851 2397 bravais-lattice index = 14 lattice parameter (alat) = 8.3248 a.u. unit-cell volume = 407.9441 (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)= 8.324763 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Se 6.00 78.96000 Se( 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: 29603 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13851 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 24) NL pseudopotentials 0.04 Mb ( 51, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 822) G-vector shells 0.00 Mb ( 243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 102, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99233, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 3.3 total cpu time spent up to now is 4.9 secs total energy = -91.31398689 Ry Harris-Foulkes estimate = -91.34660633 Ry estimated scf accuracy < 0.06417050 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 6.1 secs total energy = -91.32828679 Ry Harris-Foulkes estimate = -91.33889956 Ry estimated scf accuracy < 0.01874915 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.3 secs total energy = -91.33304798 Ry Harris-Foulkes estimate = -91.33290294 Ry estimated scf accuracy < 0.00056179 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 6.7 total cpu time spent up to now is 9.2 secs total energy = -91.33314697 Ry Harris-Foulkes estimate = -91.33314816 Ry estimated scf accuracy < 0.00000833 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 2.7 total cpu time spent up to now is 10.5 secs total energy = -91.33315021 Ry Harris-Foulkes estimate = -91.33315166 Ry estimated scf accuracy < 0.00000335 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.1 total cpu time spent up to now is 11.6 secs total energy = -91.33315082 Ry Harris-Foulkes estimate = -91.33315082 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-11, avg # of iterations = 3.5 total cpu time spent up to now is 12.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -28.0374 -28.0374 -10.8065 -10.8065 -9.6578 -9.6578 -9.6578 -9.6578 -5.4563 -5.4563 5.5597 5.5597 5.9679 5.9679 5.9679 5.9679 8.8561 8.8561 9.8346 9.8346 9.8346 9.8346 9.8588 9.8588 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 ( 1747 PWs) bands (ev): -28.0352 -28.0352 -10.8247 -10.8247 -9.7033 -9.7033 -9.6609 -9.6609 -5.3288 -5.3288 4.9968 4.9968 5.4918 5.4918 5.6820 5.6820 9.4854 9.4854 10.1451 10.1451 10.1466 10.1466 10.1930 10.1931 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 ( 1751 PWs) bands (ev): -28.0302 -28.0302 -10.8677 -10.8677 -9.7948 -9.7948 -9.6678 -9.6678 -5.0410 -5.0410 3.9067 3.9067 4.9818 4.9818 5.1809 5.1809 9.8174 9.8174 10.9553 10.9553 10.9573 10.9573 11.6622 11.6622 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 ( 1748 PWs) bands (ev): -28.0263 -28.0263 -10.9044 -10.9044 -9.8589 -9.8589 -9.6733 -9.6733 -4.8058 -4.8058 3.2222 3.2222 4.6720 4.6720 4.8607 4.8607 10.3753 10.3753 11.9929 11.9929 12.0171 12.0171 12.0627 12.0627 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 ( 1747 PWs) bands (ev): -28.0352 -28.0352 -10.8247 -10.8247 -9.7033 -9.7033 -9.6609 -9.6609 -5.3288 -5.3288 4.9968 4.9968 5.4918 5.4918 5.6820 5.6820 9.4854 9.4854 10.1451 10.1451 10.1466 10.1466 10.1930 10.1930 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 ( 1748 PWs) bands (ev): -28.0344 -28.0344 -10.8292 -10.8292 -9.7050 -9.7050 -9.6719 -9.6719 -5.3050 -5.3050 4.7516 4.7516 5.5350 5.5350 5.7678 5.7678 9.3390 9.3390 9.6089 9.6089 10.5702 10.5702 10.6039 10.6039 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 ( 1741 PWs) bands (ev): -28.0304 -28.0304 -10.8603 -10.8603 -9.7705 -9.7705 -9.6813 -9.6813 -5.1151 -5.1151 4.0814 4.0814 5.1378 5.1378 5.3920 5.3920 9.2900 9.2900 10.4519 10.4519 11.2520 11.2520 11.4485 11.4485 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 ( 1738 PWs) bands (ev): -28.0262 -28.0262 -10.8955 -10.8955 -9.8362 -9.8362 -9.6898 -9.6898 -4.9011 -4.9011 3.5317 3.5317 4.7077 4.7077 4.9832 4.9832 9.8173 9.8173 11.6036 11.6036 12.2100 12.2100 12.2579 12.2579 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 ( 1753 PWs) bands (ev): -28.0248 -28.0248 -10.9074 -10.9074 -9.8566 -9.8566 -9.6928 -9.6928 -4.8226 -4.8226 3.3435 3.3435 4.6158 4.6158 4.8122 4.8122 10.5638 10.5638 11.4486 11.4486 12.0922 12.0922 12.5984 12.5984 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 ( 1748 PWs) bands (ev): -28.0275 -28.0275 -10.8862 -10.8862 -9.8215 -9.8215 -9.6861 -9.6861 -4.9412 -4.9412 3.6423 3.6423 4.7952 4.7952 5.0090 5.0090 10.1739 10.1739 11.0735 11.0735 11.4292 11.4292 12.1280 12.1280 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 ( 1759 PWs) bands (ev): -28.0321 -28.0321 -10.8495 -10.8495 -9.7535 -9.7535 -9.6723 -9.6723 -5.1668 -5.1668 4.3229 4.3229 5.1483 5.1483 5.4413 5.4413 9.9563 9.9563 10.1676 10.1676 10.3399 10.3399 11.0633 11.0633 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 ( 1751 PWs) bands (ev): -28.0302 -28.0302 -10.8677 -10.8677 -9.7948 -9.7948 -9.6678 -9.6678 -5.0410 -5.0410 3.9067 3.9067 4.9818 4.9818 5.1809 5.1809 9.8174 9.8174 10.9553 10.9553 10.9573 10.9573 11.6622 11.6622 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 ( 1741 PWs) bands (ev): -28.0304 -28.0304 -10.8603 -10.8603 -9.7705 -9.7705 -9.6813 -9.6813 -5.1151 -5.1151 4.0814 4.0814 5.1378 5.1378 5.3920 5.3920 9.2900 9.2900 10.4519 10.4519 11.2520 11.2520 11.4485 11.4485 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 ( 1728 PWs) bands (ev): -28.0279 -28.0279 -10.8714 -10.8714 -9.7767 -9.7767 -9.7035 -9.7035 -5.1119 -5.1119 3.9612 3.9612 5.2529 5.2529 5.5033 5.5033 8.5436 8.5436 10.4726 10.4726 11.2776 11.2776 12.1710 12.1710 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 ( 1738 PWs) bands (ev): -28.0246 -28.0246 -10.8917 -10.8917 -9.8080 -9.8080 -9.7195 -9.7195 -5.0369 -5.0369 3.9123 3.9123 4.9131 4.9131 5.2230 5.2230 8.7070 8.7070 11.3591 11.3591 11.9086 11.9086 12.7147 12.7147 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 ( 1734 PWs) bands (ev): -28.0230 -28.0230 -10.9045 -10.9045 -9.8288 -9.8288 -9.7316 -9.7316 -4.9413 -4.9413 3.8983 3.8983 4.4782 4.4782 4.9313 4.9313 9.5920 9.5920 11.8142 11.8142 12.4961 12.4961 12.6546 12.6546 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 ( 1742 PWs) bands (ev): -28.0242 -28.0242 -10.9017 -10.9017 -9.8342 -9.8342 -9.7181 -9.7181 -4.8961 -4.8961 3.6658 3.6658 4.6013 4.6013 4.8164 4.8164 10.8976 10.8976 11.0776 11.0776 11.6553 11.6553 11.7009 11.7009 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 ( 1748 PWs) bands (ev): -28.0275 -28.0275 -10.8862 -10.8862 -9.8215 -9.8215 -9.6861 -9.6861 -4.9412 -4.9412 3.6423 3.6423 4.7952 4.7952 5.0090 5.0090 10.1739 10.1739 11.0735 11.0735 11.4292 11.4292 12.1280 12.1280 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 ( 1748 PWs) bands (ev): -28.0263 -28.0263 -10.9044 -10.9044 -9.8589 -9.8589 -9.6733 -9.6733 -4.8058 -4.8058 3.2222 3.2222 4.6720 4.6720 4.8607 4.8607 10.3753 10.3753 11.9929 11.9929 12.0171 12.0171 12.0627 12.0627 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 ( 1738 PWs) bands (ev): -28.0262 -28.0262 -10.8955 -10.8955 -9.8362 -9.8362 -9.6898 -9.6898 -4.9011 -4.9011 3.5317 3.5317 4.7077 4.7077 4.9832 4.9832 9.8173 9.8173 11.6036 11.6036 12.2100 12.2100 12.2579 12.2579 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 ( 1738 PWs) bands (ev): -28.0246 -28.0246 -10.8917 -10.8917 -9.8080 -9.8080 -9.7195 -9.7195 -5.0369 -5.0369 3.9123 3.9123 4.9131 4.9131 5.2230 5.2230 8.7070 8.7070 11.3591 11.3591 11.9086 11.9086 12.7147 12.7147 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 ( 1748 PWs) bands (ev): -28.0228 -28.0228 -10.8959 -10.8959 -9.8057 -9.8057 -9.7291 -9.7291 -5.1135 -5.1135 4.0805 4.0805 5.1385 5.1385 5.3978 5.3978 8.0676 8.0676 11.1280 11.1280 11.6861 11.6861 13.0041 13.0043 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 ( 1722 PWs) bands (ev): -28.0221 -28.0221 -10.9009 -10.9009 -9.8078 -9.8078 -9.7430 -9.7430 -5.0716 -5.0716 4.1984 4.1984 4.7878 4.7878 5.1786 5.1786 8.4864 8.4864 11.6886 11.6886 12.1561 12.1561 12.7167 12.7167 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 ( 1734 PWs) bands (ev): -28.0230 -28.0230 -10.9045 -10.9045 -9.8288 -9.8288 -9.7316 -9.7316 -4.9413 -4.9413 3.8983 3.8983 4.4782 4.4782 4.9313 4.9313 9.5920 9.5920 11.8142 11.8142 12.4961 12.4961 12.6546 12.6546 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 ( 1753 PWs) bands (ev): -28.0248 -28.0248 -10.9074 -10.9074 -9.8566 -9.8566 -9.6928 -9.6928 -4.8226 -4.8226 3.3435 3.3435 4.6158 4.6158 4.8122 4.8122 10.5638 10.5638 11.4486 11.4486 12.0922 12.0922 12.5983 12.5984 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 ( 1741 PWs) bands (ev): -28.0304 -28.0304 -10.8603 -10.8603 -9.7705 -9.7705 -9.6813 -9.6813 -5.1151 -5.1151 4.0814 4.0814 5.1378 5.1378 5.3920 5.3920 9.2900 9.2900 10.4519 10.4519 11.2520 11.2520 11.4485 11.4485 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 ( 1759 PWs) bands (ev): -28.0321 -28.0321 -10.8495 -10.8495 -9.7535 -9.7535 -9.6723 -9.6723 -5.1668 -5.1668 4.3229 4.3229 5.1483 5.1483 5.4413 5.4413 9.9563 9.9563 10.1676 10.1676 10.3399 10.3399 11.0633 11.0633 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 ( 1742 PWs) bands (ev): -28.0268 -28.0268 -10.8841 -10.8841 -9.8067 -9.8067 -9.7023 -9.7023 -5.0007 -5.0007 3.8052 3.8052 4.8887 4.8887 5.1165 5.1165 9.4182 9.4182 10.9460 10.9460 11.9260 11.9260 12.1108 12.1108 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 ( 1747 PWs) bands (ev): -28.0238 -28.0238 -10.9029 -10.9029 -9.8335 -9.8335 -9.7206 -9.7206 -4.9105 -4.9105 3.7126 3.7126 4.6059 4.6059 4.8423 4.8423 10.1085 10.1085 11.2405 11.2405 12.0473 12.0473 12.6152 12.6152 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 ( 1738 PWs) bands (ev): -28.0262 -28.0262 -10.8955 -10.8955 -9.8362 -9.8362 -9.6898 -9.6898 -4.9011 -4.9011 3.5317 3.5317 4.7077 4.7077 4.9832 4.9832 9.8173 9.8173 11.6036 11.6036 12.2100 12.2100 12.2579 12.2579 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 ( 1748 PWs) bands (ev): -28.0275 -28.0275 -10.8862 -10.8862 -9.8215 -9.8215 -9.6861 -9.6861 -4.9412 -4.9412 3.6423 3.6423 4.7952 4.7952 5.0090 5.0090 10.1739 10.1739 11.0735 11.0735 11.4292 11.4292 12.1280 12.1281 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 ( 1742 PWs) bands (ev): -28.0268 -28.0268 -10.8841 -10.8841 -9.8067 -9.8067 -9.7023 -9.7023 -5.0007 -5.0007 3.8052 3.8052 4.8887 4.8887 5.1165 5.1165 9.4182 9.4182 10.9460 10.9460 11.9260 11.9260 12.1108 12.1108 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 ( 1738 PWs) bands (ev): -28.0246 -28.0246 -10.8917 -10.8917 -9.8080 -9.8080 -9.7195 -9.7195 -5.0369 -5.0369 3.9123 3.9123 4.9131 4.9131 5.2230 5.2230 8.7070 8.7070 11.3591 11.3591 11.9086 11.9086 12.7147 12.7147 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 ( 1740 PWs) bands (ev): -28.0226 -28.0226 -10.9008 -10.9008 -9.8084 -9.8084 -9.7451 -9.7451 -5.0215 -5.0215 4.1025 4.1025 4.7328 4.7328 4.9583 4.9583 9.0082 9.0082 11.5783 11.5783 12.0026 12.0026 12.8769 12.8769 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 ( 1734 PWs) bands (ev): -28.0223 -28.0223 -10.9048 -10.9048 -9.8111 -9.8111 -9.7561 -9.7561 -4.9645 -4.9645 4.1541 4.1541 4.4415 4.4415 4.7746 4.7746 9.9712 9.9712 10.9953 10.9953 11.9892 11.9892 12.4867 12.4867 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 ( 1747 PWs) bands (ev): -28.0238 -28.0238 -10.9029 -10.9029 -9.8335 -9.8335 -9.7206 -9.7206 -4.9105 -4.9105 3.7126 3.7126 4.6059 4.6059 4.8423 4.8423 10.1085 10.1085 11.2405 11.2405 12.0473 12.0473 12.6152 12.6152 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 ( 1753 PWs) bands (ev): -28.0248 -28.0248 -10.9074 -10.9074 -9.8566 -9.8566 -9.6928 -9.6928 -4.8226 -4.8226 3.3435 3.3435 4.6158 4.6158 4.8122 4.8122 10.5638 10.5638 11.4486 11.4486 12.0922 12.0922 12.5984 12.5984 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 ( 1747 PWs) bands (ev): -28.0238 -28.0238 -10.9029 -10.9029 -9.8335 -9.8335 -9.7206 -9.7206 -4.9105 -4.9105 3.7126 3.7126 4.6059 4.6059 4.8423 4.8423 10.1085 10.1085 11.2405 11.2405 12.0473 12.0473 12.6152 12.6152 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 ( 1740 PWs) bands (ev): -28.0226 -28.0226 -10.9008 -10.9008 -9.8084 -9.8084 -9.7451 -9.7451 -5.0215 -5.0215 4.1025 4.1025 4.7328 4.7328 4.9583 4.9583 9.0082 9.0082 11.5783 11.5783 12.0026 12.0026 12.8769 12.8769 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 ( 1722 PWs) bands (ev): -28.0221 -28.0221 -10.9009 -10.9009 -9.8078 -9.8078 -9.7430 -9.7430 -5.0716 -5.0716 4.1984 4.1984 4.7878 4.7878 5.1786 5.1786 8.4864 8.4864 11.6886 11.6886 12.1561 12.1561 12.7167 12.7167 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 ( 1734 PWs) bands (ev): -28.0230 -28.0230 -10.9045 -10.9045 -9.8288 -9.8288 -9.7316 -9.7316 -4.9413 -4.9413 3.8983 3.8983 4.4782 4.4782 4.9313 4.9313 9.5920 9.5920 11.8142 11.8142 12.4961 12.4961 12.6546 12.6546 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 ( 1747 PWs) bands (ev): -28.0238 -28.0238 -10.9029 -10.9029 -9.8335 -9.8335 -9.7206 -9.7206 -4.9105 -4.9105 3.7126 3.7126 4.6059 4.6059 4.8423 4.8423 10.1085 10.1085 11.2405 11.2405 12.0473 12.0473 12.6152 12.6152 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 ( 1742 PWs) bands (ev): -28.0242 -28.0242 -10.9017 -10.9017 -9.8342 -9.8342 -9.7181 -9.7181 -4.8961 -4.8961 3.6658 3.6658 4.6013 4.6013 4.8164 4.8164 10.8976 10.8976 11.0776 11.0776 11.6553 11.6553 11.7009 11.7009 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 ( 1734 PWs) bands (ev): -28.0223 -28.0223 -10.9048 -10.9048 -9.8111 -9.8111 -9.7561 -9.7561 -4.9645 -4.9645 4.1541 4.1541 4.4415 4.4415 4.7746 4.7746 9.9712 9.9712 10.9953 10.9953 11.9892 11.9892 12.4867 12.4867 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 6.6103 ev ! total energy = -91.33315083 Ry Harris-Foulkes estimate = -91.33315083 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -15.50880070 Ry hartree contribution = 13.19689362 Ry xc contribution = -24.95009430 Ry ewald contribution = -64.07114945 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SrSe.save init_run : 0.40s CPU 0.47s WALL ( 1 calls) electrons : 10.66s CPU 11.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.11s CPU 9.39s WALL ( 8 calls) sum_band : 1.36s CPU 1.39s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.15s CPU 0.16s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 748 calls) cegterg : 8.84s CPU 9.06s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.37s WALL ( 352 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 4.69s CPU 4.77s WALL ( 1724 calls) s_psi : 0.14s CPU 0.15s WALL ( 1724 calls) g_psi : 0.00s CPU 0.01s WALL ( 1328 calls) cdiaghg : 3.64s CPU 3.77s WALL ( 1636 calls) cegterg:over : 0.22s CPU 0.21s WALL ( 1328 calls) cegterg:upda : 0.15s CPU 0.17s WALL ( 1328 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 352 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 1636 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1636 calls) cdiaghg:para : 0.32s CPU 0.27s WALL ( 3272 calls) Called by h_psi: h_psi:vloc : 4.31s CPU 4.41s WALL ( 1724 calls) h_psi:vnl : 0.38s CPU 0.36s WALL ( 1724 calls) add_vuspsi : 0.20s CPU 0.18s WALL ( 1724 calls) General routines calbec : 0.20s CPU 0.22s WALL ( 2076 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.71s CPU 4.82s WALL ( 113052 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.32s CPU 2.42s WALL ( 113358 calls) PWSCF : 13.04s CPU 15.26s WALL This run was terminated on: 21:14: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=