Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:13 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 57 38 11 1651 866 135 Max 58 39 12 1656 878 139 Sum 2077 1369 397 59491 31403 4915 bravais-lattice index = 14 lattice parameter (alat) = 10.4710 a.u. unit-cell volume = 768.3341 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.470972 celldm(2)= 1.000000 celldm(3)= 0.772785 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 0.772785 ) 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 1.294021 ) PseudoPot. # 1 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2156702), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4313405), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6470107), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2156702), wk = 0.0800000 k( 7) = ( 0.0000000 0.2309401 0.4313405), wk = 0.0800000 k( 8) = ( 0.0000000 0.2309401 -0.6470107), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2156702), wk = 0.0800000 k( 11) = ( 0.0000000 0.4618802 0.4313405), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.6470107), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2156702), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4313405), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6470107), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2156702), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4313405), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6470107), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 59491 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 31403 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 236, 84) NL pseudopotentials 0.37 Mb ( 118, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1654) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 236, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 69.97531, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 5.5 total cpu time spent up to now is 13.5 secs total energy = -811.89840497 Ry Harris-Foulkes estimate = -811.90237765 Ry estimated scf accuracy < 0.01649949 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.5 total cpu time spent up to now is 18.0 secs total energy = -811.89948238 Ry Harris-Foulkes estimate = -811.90604708 Ry estimated scf accuracy < 0.01225905 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.8 total cpu time spent up to now is 21.9 secs total energy = -811.90293345 Ry Harris-Foulkes estimate = -811.90338394 Ry estimated scf accuracy < 0.00147978 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 2.9 total cpu time spent up to now is 25.8 secs total energy = -811.90322459 Ry Harris-Foulkes estimate = -811.90325497 Ry estimated scf accuracy < 0.00008772 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -811.90324193 Ry Harris-Foulkes estimate = -811.90324414 Ry estimated scf accuracy < 0.00000409 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 3.1 total cpu time spent up to now is 33.5 secs total energy = -811.90324330 Ry Harris-Foulkes estimate = -811.90324386 Ry estimated scf accuracy < 0.00000146 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.6 total cpu time spent up to now is 37.2 secs total energy = -811.90324359 Ry Harris-Foulkes estimate = -811.90324360 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3917 PWs) bands (ev): -25.4490 -25.4490 -8.3060 -8.3060 -7.2163 -7.2163 -7.1258 -7.1258 0.5271 0.5271 1.8028 1.8028 1.9504 1.9504 1.9518 1.9518 2.0040 2.0040 2.0387 2.0387 2.0816 2.0816 2.1461 2.1461 2.1495 2.1495 2.2618 2.2618 2.2937 2.2937 2.3227 2.3227 2.4785 2.4785 2.5470 2.5470 2.6216 2.6216 2.6526 2.6526 2.6822 2.6822 2.6985 2.6985 2.7328 2.7328 2.8174 2.8174 2.8421 2.8421 2.8547 2.8547 2.9476 2.9476 3.0380 3.0380 3.1637 3.1637 3.1727 3.1727 6.1708 6.1708 7.2135 7.2135 7.2476 7.2476 8.8088 8.8088 9.5549 9.5549 9.5714 9.5714 9.6418 9.6418 12.8302 12.8302 13.9104 13.9104 13.9317 13.9317 14.7992 14.7992 14.8132 14.8132 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 0.9786 0.9786 0.9314 0.9314 0.0713 0.0713 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 0.2157 ( 3905 PWs) bands (ev): -25.4478 -25.4478 -8.3121 -8.3121 -7.2128 -7.2128 -7.1491 -7.1491 0.7465 0.7465 1.8624 1.8624 1.8787 1.8787 2.0011 2.0011 2.0056 2.0056 2.0239 2.0239 2.0356 2.0356 2.0464 2.0464 2.1121 2.1121 2.2631 2.2631 2.2964 2.2964 2.4746 2.4746 2.5311 2.5311 2.5397 2.5397 2.6163 2.6163 2.6593 2.6593 2.7140 2.7140 2.7142 2.7142 2.7855 2.7855 2.8436 2.8436 2.8457 2.8457 2.9093 2.9093 2.9667 2.9667 2.9913 2.9913 3.0931 3.0931 3.1362 3.1362 6.3753 6.3753 6.8898 6.8898 7.3933 7.3933 7.4281 7.4281 9.5376 9.5376 9.5423 9.5423 11.2266 11.2266 12.5367 12.5367 12.8525 12.8525 12.8710 12.8710 13.7265 13.7269 13.9166 13.9172 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 0.9939 0.9939 0.9914 0.9914 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 0.4313 ( 3941 PWs) bands (ev): -25.4453 -25.4453 -8.3252 -8.3252 -7.2058 -7.2058 -7.1936 -7.1936 1.2768 1.2768 1.6765 1.6765 1.8885 1.8885 1.9197 1.9197 2.1025 2.1025 2.1184 2.1184 2.1228 2.1228 2.1620 2.1620 2.1943 2.1943 2.2333 2.2333 2.2914 2.2914 2.4927 2.4927 2.4986 2.4986 2.5543 2.5543 2.6055 2.6055 2.7327 2.7327 2.7360 2.7360 2.7795 2.7795 2.7917 2.7917 2.8036 2.8036 2.8813 2.8813 2.8942 2.8942 2.9588 2.9588 3.0438 3.0438 3.0738 3.0738 3.1091 3.1091 4.8426 4.8426 6.9659 6.9659 7.9258 7.9258 7.9627 7.9627 9.4647 9.4647 9.4831 9.4831 10.5020 10.5020 10.9639 10.9639 10.9890 10.9890 12.8217 12.8217 13.5676 13.5676 13.6804 13.6804 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 0.9999 0.9999 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 0.0000-0.6470 ( 3906 PWs) bands (ev): -25.4440 -25.4440 -8.3322 -8.3322 -7.2148 -7.2148 -7.2022 -7.2022 1.5697 1.5697 1.6092 1.6092 1.8376 1.8376 1.8718 1.8718 2.1720 2.1720 2.1911 2.1911 2.1959 2.1959 2.2117 2.2117 2.2204 2.2204 2.2392 2.2392 2.4645 2.4645 2.5348 2.5348 2.5465 2.5465 2.5623 2.5623 2.5955 2.5955 2.5963 2.5963 2.7376 2.7376 2.7865 2.7865 2.8027 2.8027 2.9158 2.9158 2.9371 2.9371 2.9539 2.9539 3.0818 3.0818 3.0949 3.0949 3.1348 3.1348 3.2636 3.2636 3.2645 3.2645 7.5110 7.5110 8.4600 8.4600 8.5010 8.5010 9.4178 9.4178 9.4464 9.4464 9.4689 9.4689 9.9576 9.9576 9.9805 9.9805 13.5447 13.5447 13.6999 13.6999 14.2270 14.2270 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 k = 0.0000 0.2309-0.0000 ( 3903 PWs) bands (ev): -25.4489 -25.4489 -8.3096 -8.3096 -7.2236 -7.2236 -7.1278 -7.1278 0.7469 0.7469 1.8783 1.8783 1.9637 1.9637 1.9756 1.9756 2.0107 2.0107 2.0379 2.0379 2.0884 2.0884 2.1223 2.1223 2.1622 2.1622 2.2023 2.2023 2.3282 2.3282 2.3777 2.3777 2.4402 2.4402 2.5499 2.5499 2.6293 2.6293 2.6726 2.6726 2.6922 2.6922 2.7165 2.7165 2.7482 2.7482 2.8104 2.8104 2.8343 2.8343 2.8492 2.8492 2.9319 2.9319 2.9817 2.9817 3.0952 3.0952 3.1548 3.1548 4.9275 4.9275 7.0460 7.0460 8.0732 8.0732 8.9934 8.9934 9.4234 9.4234 10.0828 10.0828 10.2674 10.2674 12.9896 12.9896 13.3063 13.3063 13.5173 13.5173 13.6252 13.6252 14.5879 14.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2157 ( 3914 PWs) bands (ev): -25.4476 -25.4476 -8.3152 -8.3152 -7.2195 -7.2195 -7.1504 -7.1504 0.9475 0.9475 1.8457 1.8457 1.9435 1.9435 2.0036 2.0036 2.0151 2.0151 2.0486 2.0486 2.0640 2.0640 2.0774 2.0774 2.1349 2.1349 2.2493 2.2493 2.3369 2.3369 2.4823 2.4823 2.5100 2.5100 2.5537 2.5537 2.5665 2.5665 2.6680 2.6680 2.6975 2.6975 2.7406 2.7406 2.7683 2.7683 2.8301 2.8301 2.8527 2.8527 2.9032 2.9032 2.9394 2.9394 2.9654 2.9654 3.0446 3.0446 3.1033 3.1033 5.1099 5.1099 7.1227 7.1227 7.2307 7.2307 8.2697 8.2697 9.5985 9.5985 10.0274 10.0274 11.0818 11.0818 11.7972 11.7972 12.7033 12.7033 13.3769 13.3769 14.0029 14.0029 14.2578 14.2578 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 0.6490 0.6490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4313 ( 3907 PWs) bands (ev): -25.4451 -25.4451 -8.3273 -8.3273 -7.2115 -7.2115 -7.1935 -7.1935 1.4180 1.4180 1.6990 1.6990 1.9136 1.9136 1.9488 1.9488 2.0688 2.0688 2.1077 2.1077 2.1455 2.1455 2.1946 2.1946 2.2125 2.2125 2.2441 2.2441 2.3602 2.3602 2.4874 2.4874 2.5275 2.5275 2.5616 2.5616 2.6163 2.6163 2.6868 2.6868 2.7339 2.7339 2.7430 2.7430 2.7816 2.7816 2.7988 2.7988 2.8689 2.8689 2.8823 2.8823 2.9428 2.9428 3.0156 3.0156 3.0436 3.0436 3.0778 3.0778 5.1046 5.1046 5.7194 5.7194 7.7883 7.7883 8.4885 8.4885 8.8090 8.8090 9.6181 9.6181 10.6527 10.6527 11.5637 11.5637 12.2924 12.2924 13.1474 13.1474 13.4085 13.4085 13.4991 13.4991 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 0.3050 0.3050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6470 ( 3918 PWs) bands (ev): -25.4439 -25.4439 -8.3339 -8.3339 -7.2152 -7.2152 -7.2064 -7.2064 1.6520 1.6520 1.6812 1.6812 1.8642 1.8642 1.9010 1.9010 2.1510 2.1510 2.1662 2.1662 2.1833 2.1833 2.2032 2.2032 2.2151 2.2151 2.2500 2.2500 2.4552 2.4552 2.5226 2.5226 2.5518 2.5518 2.5699 2.5699 2.5945 2.5945 2.6270 2.6270 2.7162 2.7162 2.7484 2.7484 2.7662 2.7662 2.8264 2.8264 2.9053 2.9053 2.9225 2.9225 3.0141 3.0141 3.0610 3.0610 3.1083 3.1083 3.3966 3.3966 3.7173 3.7173 6.5203 6.5203 7.2921 7.2921 8.6431 8.6431 8.7236 8.7236 9.1298 9.1298 10.9548 10.9548 11.2070 11.2070 11.7916 11.7916 12.6195 12.6195 13.2765 13.2765 14.2285 14.2285 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 k = 0.0000 0.4619-0.0000 ( 3934 PWs) bands (ev): -25.4487 -25.4487 -8.3155 -8.3155 -7.2355 -7.2355 -7.1306 -7.1306 1.2205 1.2205 1.9142 1.9142 1.9775 1.9775 1.9927 1.9927 2.0159 2.0159 2.0347 2.0347 2.0704 2.0704 2.0970 2.0970 2.1665 2.1665 2.1818 2.1818 2.4079 2.4079 2.4204 2.4204 2.5648 2.5648 2.5932 2.5932 2.6518 2.6518 2.6919 2.6919 2.7093 2.7093 2.7268 2.7268 2.7996 2.7996 2.8029 2.8029 2.8410 2.8410 2.8538 2.8538 2.8670 2.8670 2.9017 2.9017 2.9518 2.9518 3.1437 3.1437 3.6475 3.6475 6.8307 6.8307 7.5464 7.5464 9.4293 9.4293 10.6738 10.6738 11.0873 11.0873 11.6696 11.6696 11.9206 11.9206 12.3830 12.3830 13.1205 13.1205 13.1386 13.1386 14.2048 14.2048 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 k = 0.0000 0.4619 0.2157 ( 3920 PWs) bands (ev): -25.4474 -25.4474 -8.3203 -8.3203 -7.2305 -7.2305 -7.1522 -7.1522 1.3534 1.3534 1.7877 1.7877 1.9918 1.9918 2.0131 2.0131 2.0457 2.0457 2.0741 2.0741 2.1080 2.1080 2.1574 2.1574 2.1933 2.1933 2.2373 2.2373 2.4180 2.4180 2.4413 2.4413 2.5329 2.5329 2.5768 2.5768 2.6247 2.6247 2.6625 2.6625 2.6953 2.6953 2.7391 2.7391 2.7688 2.7688 2.8195 2.8195 2.8510 2.8510 2.8656 2.8656 2.8944 2.8944 2.9371 2.9371 2.9929 2.9929 3.0865 3.0865 3.7985 3.7985 7.0215 7.0215 7.7306 7.7306 7.8316 7.8316 9.3883 9.3883 11.0494 11.0494 11.8077 11.8077 12.0871 12.0871 12.5214 12.5214 13.7006 13.7006 14.4173 14.4173 14.6302 14.6302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4313 ( 3905 PWs) bands (ev): -25.4449 -25.4449 -8.3308 -8.3308 -7.2210 -7.2210 -7.1930 -7.1930 1.6470 1.6470 1.7447 1.7447 1.9500 1.9500 2.0168 2.0168 2.0658 2.0658 2.1230 2.1230 2.1431 2.1431 2.1849 2.1849 2.2367 2.2367 2.2726 2.2726 2.4289 2.4289 2.4907 2.4907 2.5238 2.5238 2.5853 2.5853 2.6265 2.6265 2.6569 2.6569 2.6911 2.6911 2.7401 2.7401 2.7725 2.7725 2.7890 2.7890 2.8307 2.8307 2.8614 2.8614 2.9183 2.9183 2.9720 2.9720 3.0710 3.0710 3.2018 3.2018 4.3875 4.3875 5.8027 5.8027 7.3365 7.3365 7.5925 7.5925 8.6109 8.6109 9.9663 9.9663 11.6664 11.6664 12.1452 12.1452 12.8997 12.8997 13.7681 13.7681 14.2212 14.2212 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6470 ( 3900 PWs) bands (ev): -25.4437 -25.4437 -8.3366 -8.3366 -7.2199 -7.2199 -7.2088 -7.2088 1.7557 1.7557 1.8436 1.8436 1.9264 1.9264 1.9969 1.9969 2.0843 2.0843 2.1066 2.1066 2.1285 2.1285 2.1767 2.1767 2.2334 2.2334 2.2536 2.2536 2.4623 2.4623 2.5255 2.5255 2.5643 2.5643 2.5643 2.5643 2.6193 2.6193 2.6368 2.6368 2.6909 2.6909 2.7254 2.7254 2.7762 2.7762 2.7944 2.7944 2.8240 2.8240 2.8583 2.8583 2.8781 2.8781 2.9630 2.9630 3.0986 3.0986 3.7764 3.7764 4.6075 4.6075 5.2495 5.2495 6.0140 6.0140 8.2869 8.2869 8.9543 8.9543 9.2689 9.2689 10.9140 10.9140 12.6751 12.6751 13.1484 13.1484 13.6100 13.6100 14.0913 14.0913 14.9295 14.9295 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 k = 0.2000 0.3464-0.0000 ( 3927 PWs) bands (ev): -25.4487 -25.4487 -8.3143 -8.3143 -7.2331 -7.2331 -7.1303 -7.1303 1.1038 1.1038 1.9540 1.9540 1.9701 1.9701 1.9939 1.9939 2.0054 2.0054 2.0243 2.0243 2.0652 2.0652 2.0971 2.0971 2.1674 2.1674 2.1866 2.1866 2.3475 2.3475 2.4470 2.4470 2.5290 2.5290 2.5709 2.5709 2.6475 2.6475 2.6764 2.6764 2.7191 2.7191 2.7205 2.7205 2.7815 2.7815 2.8060 2.8060 2.8276 2.8276 2.8475 2.8475 2.8750 2.8750 2.9181 2.9181 2.9788 2.9788 3.1439 3.1439 4.0729 4.0729 6.1724 6.1724 9.1215 9.1215 9.2805 9.2805 9.3478 9.3478 10.7951 10.7951 11.6613 11.6613 11.7423 11.7423 12.6132 12.6132 13.1464 13.1464 13.8989 13.8989 14.4864 14.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2157 ( 3923 PWs) bands (ev): -25.4475 -25.4475 -8.3193 -8.3193 -7.2282 -7.2282 -7.1522 -7.1522 1.2604 1.2604 1.8090 1.8090 1.9709 1.9709 2.0097 2.0097 2.0348 2.0348 2.0725 2.0725 2.1153 2.1153 2.1348 2.1348 2.1811 2.1811 2.2394 2.2394 2.4099 2.4099 2.4463 2.4463 2.5062 2.5062 2.5591 2.5591 2.6153 2.6153 2.6639 2.6639 2.6951 2.6951 2.7425 2.7425 2.7582 2.7582 2.8248 2.8248 2.8577 2.8577 2.8702 2.8702 2.8873 2.8873 2.9538 2.9538 2.9694 2.9694 3.0882 3.0882 4.2217 4.2217 6.4099 6.4099 7.5698 7.5698 9.2397 9.2397 9.5633 9.5633 9.7300 9.7300 11.5940 11.5940 12.2395 12.2395 12.7362 12.7362 13.4758 13.4758 13.7214 13.7214 14.7201 14.7201 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 0.9609 0.9609 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4313 ( 3910 PWs) bands (ev): -25.4450 -25.4450 -8.3301 -8.3301 -7.2187 -7.2187 -7.1937 -7.1937 1.6132 1.6132 1.7338 1.7338 1.9427 1.9427 1.9964 1.9964 2.0652 2.0652 2.0878 2.0878 2.1583 2.1583 2.1875 2.1875 2.2355 2.2355 2.2653 2.2653 2.4273 2.4273 2.4811 2.4811 2.5437 2.5437 2.5786 2.5786 2.6041 2.6041 2.6661 2.6661 2.7161 2.7161 2.7400 2.7400 2.7538 2.7538 2.7948 2.7948 2.8296 2.8296 2.8756 2.8756 2.9663 2.9663 2.9912 2.9912 3.0334 3.0334 3.1017 3.1017 4.7739 4.7739 5.5889 5.5889 7.1357 7.1357 7.6762 7.6762 9.5060 9.5060 9.6752 9.6752 11.0246 11.0246 12.3745 12.3745 12.7825 12.7825 13.0764 13.0764 14.2715 14.2715 15.1335 15.1337 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 0.9994 0.9994 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6470 ( 3918 PWs) bands (ev): -25.4437 -25.4437 -8.3361 -8.3361 -7.2172 -7.2172 -7.2102 -7.2102 1.7317 1.7317 1.8433 1.8433 1.9114 1.9114 1.9507 1.9507 2.1082 2.1082 2.1286 2.1286 2.1374 2.1374 2.1643 2.1643 2.2007 2.2007 2.2698 2.2698 2.4317 2.4317 2.5125 2.5125 2.5601 2.5601 2.5967 2.5967 2.6058 2.6058 2.6680 2.6680 2.6835 2.6835 2.7378 2.7378 2.7496 2.7496 2.7901 2.7901 2.8395 2.8395 2.8870 2.8870 2.9170 2.9170 3.0349 3.0349 3.0490 3.0490 3.6782 3.6782 4.3530 4.3530 5.5190 5.5190 6.4408 6.4408 8.0099 8.0099 8.5174 8.5174 9.9141 9.9141 11.8159 11.8159 11.9211 11.9211 12.0824 12.0824 13.7409 13.7409 13.9954 13.9954 14.1622 14.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3925 PWs) bands (ev): -25.4486 -25.4486 -8.3172 -8.3172 -7.2387 -7.2387 -7.1319 -7.1319 1.4495 1.4495 1.7724 1.7724 1.9825 1.9825 2.0009 2.0009 2.0360 2.0360 2.0366 2.0366 2.0760 2.0760 2.0791 2.0791 2.1350 2.1350 2.1898 2.1898 2.4339 2.4339 2.4892 2.4892 2.5848 2.5848 2.6400 2.6400 2.6599 2.6599 2.6644 2.6644 2.7146 2.7146 2.7374 2.7374 2.7806 2.7806 2.7983 2.7983 2.8159 2.8159 2.8351 2.8351 2.8630 2.8630 2.8927 2.8927 3.1279 3.1279 3.1683 3.1683 3.3868 3.3868 5.6567 5.6567 8.9976 8.9976 9.7970 9.7970 10.6298 10.6298 10.8107 10.8107 10.9688 10.9688 11.9087 11.9087 12.2772 12.2772 13.9279 13.9279 13.9713 13.9713 14.0490 14.0490 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 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 = 0.2000 0.5774 0.2157 ( 3927 PWs) bands (ev): -25.4473 -25.4473 -8.3217 -8.3217 -7.2333 -7.2333 -7.1533 -7.1533 1.5334 1.5334 1.7354 1.7354 1.9788 1.9788 2.0091 2.0091 2.0378 2.0378 2.0798 2.0798 2.1301 2.1301 2.1637 2.1637 2.2028 2.2028 2.2377 2.2377 2.4389 2.4389 2.4670 2.4670 2.5166 2.5166 2.5812 2.5812 2.6220 2.6220 2.6643 2.6643 2.6903 2.6903 2.7103 2.7103 2.7796 2.7796 2.8041 2.8041 2.8273 2.8273 2.8641 2.8641 2.8986 2.8986 2.9622 2.9622 3.0801 3.0801 3.2060 3.2060 3.5076 3.5076 5.9398 5.9398 8.1401 8.1401 8.7824 8.7824 9.3953 9.3953 10.7913 10.7913 10.9389 10.9389 12.9695 12.9695 13.5928 13.5928 13.7080 13.7080 14.0858 14.0858 14.2155 14.2155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4313 ( 3919 PWs) bands (ev): -25.4449 -25.4449 -8.3318 -8.3318 -7.2228 -7.2228 -7.1941 -7.1941 1.7285 1.7285 1.7667 1.7667 1.9510 1.9510 2.0562 2.0562 2.0798 2.0798 2.0940 2.0940 2.1491 2.1491 2.1774 2.1774 2.2516 2.2516 2.2764 2.2764 2.3866 2.3866 2.4654 2.4654 2.5042 2.5042 2.5810 2.5810 2.6081 2.6081 2.6650 2.6650 2.6932 2.6932 2.7419 2.7419 2.7735 2.7735 2.7904 2.7904 2.8319 2.8319 2.8779 2.8779 2.9173 2.9173 2.9541 2.9541 3.0254 3.0254 3.5245 3.5245 4.0222 4.0222 6.2383 6.2383 6.6866 6.6866 6.9505 6.9505 9.4917 9.4917 9.9302 9.9302 11.5462 11.5462 12.4259 12.4259 13.3206 13.3206 13.3483 13.3483 15.1651 15.1651 15.2629 15.2629 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6470 ( 3916 PWs) bands (ev): -25.4436 -25.4436 -8.3374 -8.3374 -7.2192 -7.2192 -7.2118 -7.2118 1.8272 1.8272 1.9327 1.9327 1.9522 1.9522 1.9772 1.9772 2.0373 2.0373 2.0963 2.0963 2.1278 2.1278 2.1703 2.1703 2.1928 2.1928 2.2864 2.2864 2.3735 2.3735 2.4859 2.4859 2.5345 2.5345 2.6034 2.6034 2.6438 2.6438 2.6703 2.6703 2.7106 2.7106 2.7269 2.7269 2.7578 2.7578 2.8026 2.8026 2.8277 2.8277 2.8605 2.8605 2.8773 2.8773 2.9285 2.9285 3.0365 3.0365 4.0798 4.0798 4.7593 4.7593 5.1329 5.1329 5.6536 5.6536 7.7444 7.7444 8.2605 8.2605 10.4083 10.4083 11.7664 11.7664 12.3937 12.3937 12.4222 12.4222 13.7533 13.7533 15.6674 15.6674 15.7759 15.7759 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 0.0000 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 9.6069 ev ! total energy = -811.90324360 Ry Harris-Foulkes estimate = -811.90324360 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -383.24716594 Ry hartree contribution = 275.42426605 Ry xc contribution = -254.23676836 Ry ewald contribution = -449.84332873 Ry smearing contrib. (-TS) = -0.00024662 Ry convergence has been achieved in 8 iterations Writing output data file SrZn5.save init_run : 1.32s CPU 1.40s WALL ( 1 calls) electrons : 37.42s CPU 37.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.09s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.98s CPU 32.47s WALL ( 9 calls) sum_band : 4.62s CPU 4.67s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.81s CPU 0.83s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 380 calls) cegterg : 30.68s CPU 31.15s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.24s WALL ( 180 calls) addusdens : 0.41s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 15.90s CPU 16.26s WALL ( 851 calls) s_psi : 1.75s CPU 1.75s WALL ( 851 calls) g_psi : 0.04s CPU 0.04s WALL ( 651 calls) cdiaghg : 10.55s CPU 10.70s WALL ( 811 calls) cegterg:over : 1.34s CPU 1.24s WALL ( 651 calls) cegterg:upda : 0.96s CPU 0.93s WALL ( 651 calls) cegterg:last : 0.29s CPU 0.32s WALL ( 180 calls) cdiaghg:chol : 0.64s CPU 0.64s WALL ( 811 calls) cdiaghg:inve : 0.38s CPU 0.44s WALL ( 811 calls) cdiaghg:para : 0.80s CPU 0.81s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 12.17s CPU 12.46s WALL ( 851 calls) h_psi:vnl : 3.68s CPU 3.74s WALL ( 851 calls) add_vuspsi : 2.02s CPU 2.10s WALL ( 851 calls) General routines calbec : 2.17s CPU 2.17s WALL ( 1031 calls) fft : 0.11s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 13.07s CPU 13.41s WALL ( 209720 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.46s CPU 5.60s WALL ( 210065 calls) PWSCF : 41.87s CPU 43.84s WALL This run was terminated on: 21:16:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=