Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:19:51 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 45 28 8 2357 1154 178 Max 46 29 9 2364 1175 183 Sum 1627 1027 295 84925 41839 6459 bravais-lattice index = 14 lattice parameter (alat) = 9.4656 a.u. unit-cell volume = 1178.3360 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 41.0000 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)= 9.465637 celldm(2)= 1.000000 celldm(3)= 1.604312 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.604312 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623320 ) PseudoPot. # 1 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. # 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 In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021561 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021561 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2077734), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2077734), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2077734), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2077734), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2077734), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2077734), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2077734), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 84925 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 41839 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 86) NL pseudopotentials 0.49 Mb ( 158, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2359) G-vector shells 0.01 Mb ( 1151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 316, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.97308, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 9.00E-05, avg # of iterations = 7.4 total cpu time spent up to now is 11.6 secs total energy = -701.27015963 Ry Harris-Foulkes estimate = -701.30349500 Ry estimated scf accuracy < 0.06880818 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -701.28319711 Ry Harris-Foulkes estimate = -701.29219871 Ry estimated scf accuracy < 0.01574018 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 2.8 total cpu time spent up to now is 17.7 secs total energy = -701.28731187 Ry Harris-Foulkes estimate = -701.28751673 Ry estimated scf accuracy < 0.00096091 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.33E-06, avg # of iterations = 5.9 total cpu time spent up to now is 22.0 secs total energy = -701.28748501 Ry Harris-Foulkes estimate = -701.28748972 Ry estimated scf accuracy < 0.00002105 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.1 total cpu time spent up to now is 25.4 secs total energy = -701.28749119 Ry Harris-Foulkes estimate = -701.28749058 Ry estimated scf accuracy < 0.00000092 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.6 total cpu time spent up to now is 28.5 secs total energy = -701.28749144 Ry Harris-Foulkes estimate = -701.28749142 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-11, avg # of iterations = 3.9 total cpu time spent up to now is 32.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -26.0892 -26.0892 -26.0774 -26.0774 -8.9695 -8.9695 -8.9134 -8.9134 -7.8991 -7.8991 -7.8139 -7.8139 -7.7833 -7.7833 -7.7455 -7.7455 -5.4314 -5.4314 -5.4169 -5.4169 -5.3968 -5.3968 -5.3551 -5.3551 -5.3473 -5.3473 -5.3466 -5.3466 -5.3366 -5.3366 -5.3069 -5.3069 -4.6778 -4.6778 -4.6264 -4.6264 -4.5565 -4.5565 -4.5204 -4.5204 -4.4796 -4.4796 -4.4636 -4.4636 -4.4529 -4.4529 -4.4344 -4.4344 -4.4199 -4.4199 -4.4123 -4.4123 -4.3847 -4.3847 -4.3400 -4.3400 1.3395 1.3395 2.9997 2.9997 5.2933 5.2933 8.4030 8.4030 8.6212 8.6212 9.3969 9.3969 9.9413 9.9413 10.0881 10.0881 10.2768 10.2768 10.5366 10.5366 10.5739 10.5739 10.6074 10.6074 11.2145 11.2145 11.3641 11.3641 12.0357 12.0358 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2078 ( 5245 PWs) bands (ev): -26.0862 -26.0862 -26.0803 -26.0803 -8.9536 -8.9536 -8.9255 -8.9255 -7.8643 -7.8643 -7.8063 -7.8063 -7.7910 -7.7910 -7.7875 -7.7875 -5.4291 -5.4291 -5.4222 -5.4222 -5.3860 -5.3860 -5.3651 -5.3651 -5.3445 -5.3445 -5.3393 -5.3393 -5.3351 -5.3351 -5.3156 -5.3156 -4.6676 -4.6676 -4.6433 -4.6433 -4.5342 -4.5342 -4.5102 -4.5102 -4.4978 -4.4978 -4.4858 -4.4858 -4.4368 -4.4368 -4.4288 -4.4288 -4.4242 -4.4242 -4.4194 -4.4194 -4.3714 -4.3714 -4.3501 -4.3501 1.6163 1.6163 2.3622 2.3622 6.3627 6.3627 8.2865 8.2865 8.6729 8.6729 8.8979 8.8979 9.4355 9.4355 9.6680 9.6680 9.6876 9.6876 10.3946 10.3946 10.7875 10.7875 10.8749 10.8749 11.3623 11.3623 11.5234 11.5234 11.8610 11.8610 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 0.3618 0.3618 0.1182 0.1182 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 0.1925-0.0000 ( 5229 PWs) bands (ev): -26.0888 -26.0888 -26.0771 -26.0771 -8.9711 -8.9711 -8.9171 -8.9171 -7.8989 -7.8989 -7.8198 -7.8198 -7.7891 -7.7891 -7.7479 -7.7479 -5.4306 -5.4306 -5.4235 -5.4235 -5.3989 -5.3989 -5.3623 -5.3623 -5.3551 -5.3551 -5.3408 -5.3408 -5.3349 -5.3349 -5.3090 -5.3090 -4.6604 -4.6604 -4.6305 -4.6305 -4.5580 -4.5580 -4.5291 -4.5291 -4.4977 -4.4977 -4.4865 -4.4865 -4.4634 -4.4634 -4.4190 -4.4190 -4.4014 -4.4014 -4.3979 -4.3979 -4.3570 -4.3570 -4.3424 -4.3424 1.5914 1.5914 3.1453 3.1453 5.3524 5.3524 7.3153 7.3153 8.1074 8.1074 8.4577 8.4577 9.2306 9.2306 9.4799 9.4799 10.5092 10.5092 10.7090 10.7090 11.0390 11.0390 11.5031 11.5031 11.7217 11.7217 11.9133 11.9133 12.0736 12.0736 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 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 0.1925 0.2078 ( 5231 PWs) bands (ev): -26.0859 -26.0859 -26.0801 -26.0801 -8.9557 -8.9557 -8.9287 -8.9287 -7.8647 -7.8647 -7.8125 -7.8125 -7.7967 -7.7967 -7.7888 -7.7888 -5.4296 -5.4296 -5.4262 -5.4262 -5.3900 -5.3900 -5.3721 -5.3721 -5.3483 -5.3483 -5.3410 -5.3410 -5.3300 -5.3300 -5.3169 -5.3169 -4.6539 -4.6539 -4.6395 -4.6395 -4.5438 -4.5438 -4.5275 -4.5275 -4.5083 -4.5083 -4.5024 -4.5024 -4.4397 -4.4397 -4.4147 -4.4147 -4.4104 -4.4104 -4.4024 -4.4024 -4.3545 -4.3545 -4.3473 -4.3473 1.8551 1.8551 2.5591 2.5591 6.1992 6.1992 7.3909 7.3909 7.7418 7.7418 8.6450 8.6450 8.9959 8.9959 9.1059 9.1059 10.2941 10.2941 10.6234 10.6234 11.3178 11.3178 11.3627 11.3627 11.7085 11.7085 11.7729 11.7729 12.4251 12.4251 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 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 0.3849-0.0000 ( 5239 PWs) bands (ev): -26.0882 -26.0882 -26.0766 -26.0766 -8.9745 -8.9745 -8.9244 -8.9244 -7.8991 -7.8991 -7.8315 -7.8315 -7.8009 -7.8009 -7.7518 -7.7518 -5.4292 -5.4292 -5.4283 -5.4283 -5.4021 -5.4021 -5.3874 -5.3874 -5.3623 -5.3623 -5.3400 -5.3400 -5.3313 -5.3313 -5.3094 -5.3094 -4.6309 -4.6309 -4.6210 -4.6210 -4.5746 -4.5746 -4.5572 -4.5572 -4.5244 -4.5244 -4.4923 -4.4923 -4.4652 -4.4652 -4.3972 -4.3972 -4.3811 -4.3811 -4.3694 -4.3694 -4.3499 -4.3499 -4.3289 -4.3289 2.3033 2.3033 3.5561 3.5561 4.7625 4.7625 6.4036 6.4036 7.0253 7.0253 8.3455 8.3455 8.4427 8.4427 8.6326 8.6326 9.8384 9.8384 10.7379 10.7379 11.7210 11.7210 11.9208 11.9208 12.1455 12.1455 13.1303 13.1305 13.3296 13.3296 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 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 0.3849 0.2078 ( 5215 PWs) bands (ev): -26.0853 -26.0853 -26.0795 -26.0795 -8.9602 -8.9602 -8.9352 -8.9352 -7.8661 -7.8661 -7.8249 -7.8249 -7.8080 -7.8080 -7.7907 -7.7907 -5.4286 -5.4286 -5.4281 -5.4281 -5.3988 -5.3988 -5.3915 -5.3915 -5.3568 -5.3568 -5.3446 -5.3446 -5.3259 -5.3259 -5.3145 -5.3145 -4.6300 -4.6300 -4.6251 -4.6251 -4.5687 -4.5687 -4.5590 -4.5590 -4.5216 -4.5216 -4.5080 -4.5080 -4.4376 -4.4376 -4.4043 -4.4043 -4.3818 -4.3818 -4.3770 -4.3770 -4.3455 -4.3455 -4.3350 -4.3350 2.5247 2.5247 3.0994 3.0994 5.1527 5.1527 5.8611 5.8611 7.7365 7.7365 8.3931 8.3931 8.4536 8.4536 8.9705 8.9705 9.7379 9.7379 10.4851 10.4851 10.9702 10.9702 12.0991 12.0991 12.2987 12.2988 12.4270 12.4271 13.0022 13.0022 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 0.0033 0.0033 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 = 0.0000-0.5774 0.0000 ( 5250 PWs) bands (ev): -26.0879 -26.0879 -26.0763 -26.0763 -8.9764 -8.9764 -8.9280 -8.9280 -7.8996 -7.8996 -7.8371 -7.8371 -7.8069 -7.8069 -7.7533 -7.7533 -5.4275 -5.4275 -5.4205 -5.4205 -5.4155 -5.4155 -5.3952 -5.3952 -5.3687 -5.3687 -5.3378 -5.3378 -5.3376 -5.3376 -5.3047 -5.3047 -4.6215 -4.6215 -4.5994 -4.5994 -4.5945 -4.5945 -4.5729 -4.5729 -4.5300 -4.5300 -4.4835 -4.4835 -4.4720 -4.4720 -4.3844 -4.3844 -4.3791 -4.3791 -4.3545 -4.3545 -4.3506 -4.3506 -4.3233 -4.3233 3.1030 3.1030 3.8255 3.8255 3.9197 3.9197 5.5982 5.5982 7.4741 7.4741 8.0174 8.0174 8.2473 8.2473 8.3052 8.3052 9.4568 9.4568 10.8142 10.8142 11.8627 11.8627 12.4200 12.4200 12.5092 12.5092 12.8160 12.8160 13.5008 13.5008 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 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 = 0.0000-0.5774 0.2078 ( 5198 PWs) bands (ev): -26.0850 -26.0850 -26.0792 -26.0792 -8.9625 -8.9625 -8.9384 -8.9384 -7.8671 -7.8671 -7.8310 -7.8310 -7.8135 -7.8135 -7.7915 -7.7915 -5.4262 -5.4262 -5.4231 -5.4231 -5.4093 -5.4093 -5.3996 -5.3996 -5.3632 -5.3632 -5.3500 -5.3500 -5.3244 -5.3244 -5.3104 -5.3104 -4.6213 -4.6213 -4.6139 -4.6139 -4.5802 -4.5802 -4.5727 -4.5727 -4.5242 -4.5242 -4.5064 -4.5064 -4.4392 -4.4392 -4.4033 -4.4033 -4.3641 -4.3641 -4.3561 -4.3561 -4.3520 -4.3520 -4.3342 -4.3342 3.2320 3.2320 3.5580 3.5580 4.2571 4.2571 4.9990 4.9990 8.0383 8.0383 8.2272 8.2272 8.2871 8.2871 8.7856 8.7856 9.8569 9.8569 10.1577 10.1577 10.9384 10.9384 11.5783 11.5783 12.6557 12.6557 13.0583 13.0583 13.1048 13.1048 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 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 = 0.1667 0.2887-0.0000 ( 5235 PWs) bands (ev): -26.0884 -26.0884 -26.0767 -26.0767 -8.9737 -8.9737 -8.9226 -8.9226 -7.8990 -7.8990 -7.8284 -7.8284 -7.7980 -7.7980 -7.7511 -7.7511 -5.4296 -5.4296 -5.4287 -5.4287 -5.4004 -5.4004 -5.3827 -5.3827 -5.3609 -5.3609 -5.3382 -5.3382 -5.3262 -5.3262 -5.3143 -5.3143 -4.6381 -4.6381 -4.6249 -4.6249 -4.5685 -4.5685 -4.5487 -4.5487 -4.5199 -4.5199 -4.4924 -4.4924 -4.4631 -4.4631 -4.4162 -4.4162 -4.3830 -4.3830 -4.3752 -4.3752 -4.3469 -4.3469 -4.3282 -4.3282 2.0742 2.0742 3.4323 3.4323 5.0868 5.0868 6.7612 6.7612 7.0491 7.0491 7.7553 7.7553 8.6204 8.6204 9.1168 9.1168 10.6227 10.6227 10.8218 10.8218 11.3351 11.3351 11.7651 11.7651 12.1602 12.1602 12.4697 12.4697 12.8569 12.8569 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 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 = 0.1667 0.2887 0.2078 ( 5227 PWs) bands (ev): -26.0855 -26.0855 -26.0796 -26.0796 -8.9591 -8.9591 -8.9335 -8.9335 -7.8656 -7.8656 -7.8214 -7.8214 -7.8054 -7.8054 -7.7907 -7.7907 -5.4315 -5.4315 -5.4273 -5.4273 -5.3958 -5.3958 -5.3869 -5.3869 -5.3561 -5.3561 -5.3358 -5.3358 -5.3296 -5.3296 -5.3169 -5.3169 -4.6385 -4.6385 -4.6252 -4.6252 -4.5657 -4.5657 -4.5512 -4.5512 -4.5173 -4.5173 -4.5036 -4.5036 -4.4418 -4.4418 -4.4176 -4.4176 -4.3888 -4.3888 -4.3800 -4.3800 -4.3479 -4.3479 -4.3294 -4.3294 2.3107 2.3107 2.9320 2.9320 5.5623 5.5623 6.2930 6.2930 7.6356 7.6356 7.9484 7.9484 8.4516 8.4516 9.0518 9.0518 10.5203 10.5203 10.8728 10.8728 11.1029 11.1029 11.6618 11.6618 11.7374 11.7374 12.6689 12.6689 13.1216 13.1216 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 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 = 0.1667 0.4811-0.0000 ( 5211 PWs) bands (ev): -26.0879 -26.0879 -26.0763 -26.0763 -8.9765 -8.9765 -8.9278 -8.9278 -7.8997 -7.8997 -7.8362 -7.8362 -7.8072 -7.8072 -7.7539 -7.7539 -5.4315 -5.4315 -5.4267 -5.4267 -5.4057 -5.4057 -5.3949 -5.3949 -5.3724 -5.3724 -5.3385 -5.3385 -5.3237 -5.3237 -5.3129 -5.3129 -4.6252 -4.6252 -4.6053 -4.6053 -4.5860 -4.5860 -4.5672 -4.5672 -4.5237 -4.5237 -4.4941 -4.4941 -4.4644 -4.4644 -4.4136 -4.4136 -4.3907 -4.3907 -4.3608 -4.3608 -4.3268 -4.3268 -4.3093 -4.3093 2.9260 2.9260 3.9425 3.9425 4.2057 4.2057 5.5274 5.5274 6.9931 6.9931 7.6641 7.6641 8.2114 8.2114 8.4636 8.4636 10.5976 10.5976 11.0971 11.0971 11.8409 11.8409 12.0974 12.0974 12.3230 12.3230 12.6107 12.6107 12.6975 12.6975 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 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 = 0.1667 0.4811 0.2078 ( 5221 PWs) bands (ev): -26.0850 -26.0850 -26.0792 -26.0792 -8.9625 -8.9625 -8.9382 -8.9382 -7.8668 -7.8668 -7.8297 -7.8297 -7.8140 -7.8140 -7.7927 -7.7927 -5.4316 -5.4316 -5.4261 -5.4261 -5.4038 -5.4038 -5.3971 -5.3971 -5.3673 -5.3673 -5.3420 -5.3420 -5.3238 -5.3238 -5.3133 -5.3133 -4.6280 -4.6280 -4.6064 -4.6064 -4.5811 -4.5811 -4.5704 -4.5704 -4.5204 -4.5204 -4.5007 -4.5007 -4.4483 -4.4483 -4.4178 -4.4178 -4.3869 -4.3869 -4.3688 -4.3688 -4.3263 -4.3263 -4.3138 -4.3138 3.0988 3.0988 3.5420 3.5420 4.5607 4.5607 5.1342 5.1342 7.2972 7.2972 7.8112 7.8112 8.3012 8.3012 8.8494 8.8494 10.4647 10.4647 10.6322 10.6322 11.5941 11.5941 11.7923 11.7923 12.3083 12.3083 12.5982 12.5982 12.9749 12.9749 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 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 = 0.3333 0.5774-0.0000 ( 5214 PWs) bands (ev): -26.0877 -26.0877 -26.0762 -26.0762 -8.9775 -8.9775 -8.9293 -8.9293 -7.9002 -7.9002 -7.8377 -7.8377 -7.8106 -7.8106 -7.7553 -7.7553 -5.4383 -5.4383 -5.4270 -5.4270 -5.3992 -5.3992 -5.3954 -5.3954 -5.3814 -5.3814 -5.3356 -5.3356 -5.3198 -5.3198 -5.3169 -5.3169 -4.6228 -4.6228 -4.6089 -4.6089 -4.5854 -4.5854 -4.5568 -4.5568 -4.5232 -4.5232 -4.5024 -4.5024 -4.4466 -4.4466 -4.4434 -4.4434 -4.4030 -4.4030 -4.3607 -4.3607 -4.3046 -4.3046 -4.2977 -4.2977 3.6548 3.6548 3.6669 3.6669 4.5953 4.5953 4.6363 4.6363 6.3374 6.3374 8.0623 8.0623 8.1302 8.1302 8.1901 8.1901 11.4153 11.4153 11.6911 11.6911 11.7205 11.7205 11.8075 11.8075 12.0264 12.0264 12.1223 12.1223 13.0659 13.0659 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 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 = 0.3333 0.5774 0.2078 ( 5223 PWs) bands (ev): -26.0848 -26.0848 -26.0791 -26.0791 -8.9637 -8.9637 -8.9396 -8.9396 -7.8671 -7.8671 -7.8311 -7.8311 -7.8172 -7.8172 -7.7946 -7.7946 -5.4347 -5.4347 -5.4285 -5.4285 -5.4052 -5.4052 -5.3907 -5.3907 -5.3775 -5.3775 -5.3396 -5.3396 -5.3238 -5.3238 -5.3119 -5.3119 -4.6277 -4.6277 -4.6066 -4.6066 -4.5798 -4.5798 -4.5628 -4.5628 -4.5265 -4.5265 -4.4905 -4.4905 -4.4551 -4.4551 -4.4362 -4.4362 -4.3980 -4.3980 -4.3675 -4.3675 -4.3075 -4.3075 -4.2993 -4.2993 3.7245 3.7245 3.7302 3.7302 4.4511 4.4511 4.4764 4.4764 6.6775 6.6775 7.5207 7.5207 8.5845 8.5845 8.6144 8.6144 10.7610 10.7610 10.7699 10.7699 12.0270 12.0270 12.0929 12.0929 12.3444 12.3444 12.4685 12.4685 13.2740 13.2740 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 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 9.6603 ev ! total energy = -701.28749145 Ry Harris-Foulkes estimate = -701.28749146 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.95931963 Ry hartree contribution = 154.79068298 Ry xc contribution = -221.59995336 Ry ewald contribution = -424.51885878 Ry smearing contrib. (-TS) = -0.00004266 Ry convergence has been achieved in 7 iterations Writing output data file SrIn2.save init_run : 1.14s CPU 1.24s WALL ( 1 calls) electrons : 28.68s CPU 29.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.25s CPU 24.60s WALL ( 8 calls) sum_band : 3.62s CPU 3.64s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.81s CPU 0.85s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 238 calls) cegterg : 23.27s CPU 23.58s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.78s WALL ( 112 calls) addusdens : 0.54s CPU 0.53s WALL ( 8 calls) Called by *egterg: h_psi : 12.35s CPU 12.53s WALL ( 613 calls) s_psi : 1.20s CPU 1.19s WALL ( 613 calls) g_psi : 0.04s CPU 0.03s WALL ( 487 calls) cdiaghg : 7.73s CPU 7.87s WALL ( 585 calls) cegterg:over : 1.02s CPU 1.00s WALL ( 487 calls) cegterg:upda : 0.79s CPU 0.81s WALL ( 487 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 112 calls) cdiaghg:chol : 0.46s CPU 0.46s WALL ( 585 calls) cdiaghg:inve : 0.31s CPU 0.33s WALL ( 585 calls) cdiaghg:para : 0.54s CPU 0.60s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 9.82s CPU 9.94s WALL ( 613 calls) h_psi:vnl : 2.48s CPU 2.53s WALL ( 613 calls) add_vuspsi : 1.33s CPU 1.38s WALL ( 613 calls) General routines calbec : 1.51s CPU 1.53s WALL ( 725 calls) fft : 0.07s CPU 0.08s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 10.77s CPU 10.78s WALL ( 130096 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.42s CPU 4.23s WALL ( 130402 calls) PWSCF : 32.75s CPU 34.20s WALL This run was terminated on: 19:20:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=