Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:26:43 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 21 6 1974 1033 148 Max 33 22 7 1987 1056 158 Sum 2347 1531 433 142669 75115 11031 bravais-lattice index = 14 lattice parameter (alat) = 11.1390 a.u. unit-cell volume = 1843.4459 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 11.138990 celldm(2)= 1.000000 celldm(3)= 1.540148 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 1.540148 ) 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 0.649288 ) 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 (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 ) ( -0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( -0.7700738 ) 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 ) ( -0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( -0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( 0.7700738 ) 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 ) ( -0.7700738 ) 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 ) ( -0.7700738 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2164295), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2164295), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2164295), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2164295), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2164295), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 142669 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 75115 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 284, 164) NL pseudopotentials 0.88 Mb ( 142, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1976) G-vector shells 0.01 Mb ( 945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 284, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 135.94225, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 8.2 total cpu time spent up to now is 33.5 secs total energy = -1467.53709700 Ry Harris-Foulkes estimate = -1467.56707135 Ry estimated scf accuracy < 0.06508289 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 5.6 total cpu time spent up to now is 47.6 secs total energy = -1467.53981258 Ry Harris-Foulkes estimate = -1467.58404259 Ry estimated scf accuracy < 0.09062226 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58.1 secs total energy = -1467.56197506 Ry Harris-Foulkes estimate = -1467.56312705 Ry estimated scf accuracy < 0.00428501 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 69.1 secs total energy = -1467.56271312 Ry Harris-Foulkes estimate = -1467.56320562 Ry estimated scf accuracy < 0.00107363 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -1467.56295835 Ry Harris-Foulkes estimate = -1467.56303559 Ry estimated scf accuracy < 0.00017086 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 89.0 secs total energy = -1467.56299618 Ry Harris-Foulkes estimate = -1467.56299754 Ry estimated scf accuracy < 0.00000343 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 4.0 total cpu time spent up to now is 100.8 secs total energy = -1467.56299746 Ry Harris-Foulkes estimate = -1467.56299757 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.3 secs total energy = -1467.56299755 Ry Harris-Foulkes estimate = -1467.56299755 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.7 total cpu time spent up to now is 119.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9391 PWs) bands (ev): -26.5629 -26.5629 -26.5393 -26.5393 -26.4853 -26.4853 -26.4618 -26.4618 -9.5118 -9.5118 -9.4690 -9.4690 -9.3437 -9.3437 -9.2433 -9.2433 -8.4515 -8.4515 -8.4106 -8.4106 -8.3928 -8.3928 -8.2815 -8.2815 -8.1895 -8.1895 -8.1099 -8.1099 -8.0742 -8.0742 -8.0339 -8.0339 1.0902 1.0902 1.5431 1.5431 1.5619 1.5619 1.7248 1.7248 1.7294 1.7294 1.7627 1.7627 1.7672 1.7672 1.7815 1.7815 1.7899 1.7899 1.8057 1.8057 1.8078 1.8078 1.8110 1.8110 1.8372 1.8372 1.8643 1.8643 1.8718 1.8718 1.9307 1.9307 1.9484 1.9484 2.1348 2.1348 2.1563 2.1563 2.1858 2.1858 2.2224 2.2224 2.2493 2.2493 2.2560 2.2560 2.2778 2.2778 2.2899 2.2899 2.3057 2.3057 2.3105 2.3105 2.3115 2.3115 2.3162 2.3162 2.3350 2.3350 2.3756 2.3756 2.3873 2.3873 2.4236 2.4236 2.4367 2.4367 2.4395 2.4395 2.4590 2.4590 2.5216 2.5216 2.5607 2.5607 2.5746 2.5746 2.5982 2.5982 2.6162 2.6162 3.1318 3.1318 4.2255 4.2255 6.6486 6.6486 6.6773 6.6773 6.7147 6.7147 7.6787 7.6787 7.8519 7.8519 7.8744 7.8744 8.2326 8.2326 8.2385 8.2385 8.3769 8.3769 8.4246 8.4246 8.5657 8.5657 9.0251 9.0251 9.0534 9.0534 10.0635 10.0635 10.7030 10.7030 10.7482 10.7482 10.9208 10.9208 11.5012 11.5012 12.7468 12.7468 12.7966 12.7966 12.8291 12.8291 12.9377 12.9377 12.9497 12.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6160 0.6160 0.1673 0.1673 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 0.0000 0.0000 k = 0.0000 0.0000 0.2164 ( 9414 PWs) bands (ev): -26.5581 -26.5581 -26.5467 -26.5467 -26.4779 -26.4779 -26.4666 -26.4666 -9.5039 -9.5039 -9.4838 -9.4838 -9.3145 -9.3145 -9.2656 -9.2656 -8.4420 -8.4420 -8.4216 -8.4216 -8.3685 -8.3685 -8.3151 -8.3151 -8.1646 -8.1646 -8.1270 -8.1270 -8.0634 -8.0634 -8.0433 -8.0433 1.2118 1.2118 1.4121 1.4121 1.6557 1.6557 1.7300 1.7300 1.7332 1.7332 1.7345 1.7345 1.7467 1.7467 1.7635 1.7635 1.8017 1.8017 1.8156 1.8156 1.8161 1.8161 1.8292 1.8292 1.8598 1.8598 1.8665 1.8665 1.8851 1.8851 1.9242 1.9242 2.0045 2.0045 2.1286 2.1286 2.1346 2.1346 2.2182 2.2182 2.2418 2.2418 2.2439 2.2439 2.2573 2.2573 2.2821 2.2821 2.2876 2.2876 2.3047 2.3047 2.3061 2.3061 2.3147 2.3147 2.3220 2.3220 2.3346 2.3346 2.3716 2.3716 2.3953 2.3953 2.4225 2.4225 2.4267 2.4267 2.4312 2.4312 2.4852 2.4852 2.4887 2.4887 2.5461 2.5461 2.5742 2.5742 2.5907 2.5907 2.5914 2.5914 2.5928 2.5928 5.1862 5.1862 6.4614 6.4614 6.8376 6.8376 6.8739 6.8739 7.3031 7.3031 7.3366 7.3366 7.6227 7.6227 7.6533 7.6533 8.4070 8.4070 8.4073 8.4073 8.7915 8.7915 8.8091 8.8091 9.1507 9.1507 9.1830 9.1830 10.1722 10.1722 10.2083 10.2083 10.3775 10.3775 10.5293 10.5293 12.4328 12.4328 12.4929 12.4929 12.6878 12.6878 12.7308 12.7308 12.9479 12.9479 12.9898 12.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9391 PWs) bands (ev): -26.5564 -26.5564 -26.5328 -26.5328 -26.4918 -26.4918 -26.4684 -26.4684 -9.5000 -9.5000 -9.4563 -9.4563 -9.3601 -9.3601 -9.2700 -9.2700 -8.4374 -8.4374 -8.4128 -8.4128 -8.3917 -8.3917 -8.2551 -8.2551 -8.2097 -8.2097 -8.1077 -8.1077 -8.0759 -8.0759 -8.0419 -8.0419 1.2161 1.2161 1.5737 1.5737 1.6046 1.6046 1.7348 1.7348 1.7517 1.7517 1.7637 1.7637 1.7814 1.7814 1.7943 1.7943 1.8099 1.8099 1.8148 1.8148 1.8239 1.8239 1.8288 1.8288 1.8345 1.8345 1.8765 1.8765 1.8834 1.8834 1.9428 1.9428 2.0174 2.0174 2.1450 2.1450 2.1571 2.1571 2.1857 2.1857 2.2226 2.2226 2.2387 2.2387 2.2465 2.2465 2.2579 2.2579 2.2781 2.2781 2.2839 2.2839 2.3002 2.3002 2.3126 2.3126 2.3227 2.3227 2.3339 2.3339 2.3675 2.3675 2.3848 2.3848 2.4162 2.4162 2.4195 2.4195 2.4433 2.4433 2.4513 2.4513 2.5060 2.5060 2.5162 2.5162 2.5506 2.5506 2.5706 2.5706 2.6005 2.6005 3.2246 3.2246 4.4529 4.4529 5.2599 5.2599 6.1870 6.1870 6.6401 6.6401 7.2526 7.2526 7.8579 7.8579 8.0004 8.0004 8.0134 8.0134 8.5880 8.5880 8.6542 8.6542 8.9721 8.9721 9.1295 9.1295 9.4156 9.4156 9.6773 9.6773 10.3461 10.3461 10.4460 10.4460 10.7696 10.7696 11.4148 11.4148 11.9110 11.9110 12.2604 12.2604 12.3459 12.3459 12.4155 12.4155 12.7888 12.7888 12.8043 12.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0007 0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2164 ( 9376 PWs) bands (ev): -26.5518 -26.5518 -26.5406 -26.5406 -26.4841 -26.4841 -26.4729 -26.4729 -9.4921 -9.4921 -9.4718 -9.4718 -9.3327 -9.3327 -9.2892 -9.2892 -8.4363 -8.4363 -8.4235 -8.4235 -8.3590 -8.3590 -8.2982 -8.2982 -8.1739 -8.1739 -8.1289 -8.1289 -8.0654 -8.0654 -8.0488 -8.0488 1.3088 1.3088 1.4657 1.4657 1.6826 1.6826 1.7391 1.7391 1.7461 1.7461 1.7598 1.7598 1.7643 1.7643 1.7794 1.7794 1.8097 1.8097 1.8218 1.8218 1.8293 1.8293 1.8362 1.8362 1.8604 1.8604 1.8703 1.8703 1.8873 1.8873 1.9192 1.9192 2.1085 2.1085 2.1357 2.1357 2.1424 2.1424 2.2183 2.2183 2.2245 2.2245 2.2445 2.2445 2.2530 2.2530 2.2693 2.2693 2.2756 2.2756 2.2831 2.2831 2.3040 2.3040 2.3107 2.3107 2.3256 2.3256 2.3354 2.3354 2.3694 2.3694 2.3844 2.3844 2.4031 2.4031 2.4284 2.4284 2.4337 2.4337 2.4745 2.4745 2.4915 2.4915 2.5327 2.5327 2.5476 2.5476 2.5623 2.5623 2.5803 2.5803 2.7118 2.7118 5.2777 5.2777 5.4456 5.4456 5.9915 5.9915 6.7621 6.7621 6.9975 6.9975 7.0614 7.0614 7.9702 7.9702 8.1678 8.1678 8.6019 8.6019 8.6931 8.6931 9.0097 9.0097 9.0836 9.0836 9.6298 9.6298 9.7359 9.7359 10.0246 10.0246 10.3760 10.3760 10.7373 10.7373 10.9337 10.9337 11.8297 11.8297 12.1695 12.1695 12.4766 12.4766 12.8385 12.8385 13.0988 13.0988 13.2515 13.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8333 0.8333 0.0214 0.0214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9392 PWs) bands (ev): -26.5413 -26.5413 -26.5178 -26.5178 -26.5070 -26.5070 -26.4835 -26.4835 -9.4720 -9.4720 -9.4235 -9.4235 -9.3963 -9.3963 -9.3240 -9.3240 -8.4465 -8.4465 -8.3854 -8.3854 -8.3720 -8.3720 -8.2620 -8.2620 -8.2044 -8.2044 -8.1074 -8.1074 -8.0875 -8.0875 -8.0483 -8.0483 1.4022 1.4022 1.5973 1.5973 1.6990 1.6990 1.7482 1.7482 1.7543 1.7543 1.7883 1.7883 1.7996 1.7996 1.8114 1.8114 1.8253 1.8253 1.8397 1.8397 1.8436 1.8436 1.8575 1.8575 1.8811 1.8811 1.8954 1.8954 1.9096 1.9096 1.9312 1.9312 2.1305 2.1305 2.1559 2.1559 2.1878 2.1878 2.1946 2.1946 2.2047 2.2047 2.2302 2.2302 2.2417 2.2417 2.2533 2.2533 2.2584 2.2584 2.2682 2.2682 2.2886 2.2886 2.2958 2.2958 2.3119 2.3119 2.3251 2.3251 2.3695 2.3695 2.3731 2.3731 2.4030 2.4030 2.4062 2.4062 2.4197 2.4197 2.4393 2.4393 2.4713 2.4713 2.4871 2.4871 2.5339 2.5339 2.5909 2.5909 2.6345 2.6345 3.4458 3.4458 4.1746 4.1746 4.8765 4.8765 5.0908 5.0908 6.5825 6.5825 6.8504 6.8504 7.4780 7.4780 7.5124 7.5124 8.1616 8.1616 8.8675 8.8675 8.9722 8.9722 9.9041 9.9041 9.9471 9.9471 9.9717 9.9717 10.5170 10.5170 10.6139 10.6139 10.9130 10.9130 11.0370 11.0370 11.2088 11.2088 11.5539 11.5539 11.7681 11.7681 11.9407 11.9407 12.3255 12.3255 12.6719 12.6719 12.8008 12.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 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 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 0.2164 ( 9399 PWs) bands (ev): -26.5376 -26.5376 -26.5275 -26.5275 -26.4973 -26.4973 -26.4873 -26.4873 -9.4642 -9.4642 -9.4440 -9.4440 -9.3693 -9.3693 -9.3371 -9.3371 -8.4401 -8.4401 -8.4165 -8.4165 -8.3313 -8.3313 -8.2817 -8.2817 -8.1848 -8.1848 -8.1389 -8.1389 -8.0693 -8.0693 -8.0533 -8.0533 1.4496 1.4496 1.5411 1.5411 1.7317 1.7317 1.7532 1.7532 1.7638 1.7638 1.7858 1.7858 1.7967 1.7967 1.7996 1.7996 1.8232 1.8232 1.8381 1.8381 1.8594 1.8594 1.8650 1.8650 1.8705 1.8705 1.8886 1.8886 1.8989 1.8989 1.9129 1.9129 2.1388 2.1388 2.1477 2.1477 2.1885 2.1885 2.2047 2.2047 2.2265 2.2265 2.2330 2.2330 2.2473 2.2473 2.2576 2.2576 2.2651 2.2651 2.2747 2.2747 2.2851 2.2851 2.2949 2.2949 2.3240 2.3240 2.3412 2.3412 2.3719 2.3719 2.3745 2.3745 2.3862 2.3862 2.3980 2.3980 2.4299 2.4299 2.4496 2.4496 2.4776 2.4776 2.4987 2.4987 2.5398 2.5398 2.5731 2.5731 2.6946 2.6946 3.0448 3.0448 4.3543 4.3543 4.8145 4.8145 5.6936 5.6936 6.6504 6.6504 6.7859 6.7859 6.9849 6.9849 7.6350 7.6350 7.8764 7.8764 8.5468 8.5468 9.1343 9.1343 9.6218 9.6218 9.6702 9.6702 10.2277 10.2277 10.4705 10.4705 10.7649 10.7649 10.8828 10.8828 11.0183 11.0183 11.2120 11.2120 11.9383 11.9383 12.1361 12.1361 12.1600 12.1600 12.2512 12.2512 12.7448 12.7448 13.0148 13.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 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 ( 9410 PWs) bands (ev): -26.5451 -26.5451 -26.5215 -26.5215 -26.5032 -26.5032 -26.4798 -26.4798 -9.4792 -9.4792 -9.4332 -9.4332 -9.3867 -9.3867 -9.3111 -9.3111 -8.4531 -8.4531 -8.3872 -8.3872 -8.3699 -8.3699 -8.2512 -8.2512 -8.2112 -8.2112 -8.1245 -8.1245 -8.0778 -8.0778 -8.0423 -8.0423 1.3696 1.3696 1.5933 1.5933 1.6914 1.6914 1.7480 1.7480 1.7572 1.7572 1.7818 1.7818 1.7956 1.7956 1.8088 1.8088 1.8230 1.8230 1.8301 1.8301 1.8330 1.8330 1.8505 1.8505 1.8600 1.8600 1.8901 1.8901 1.9039 1.9039 1.9343 1.9343 2.1209 2.1209 2.1585 2.1585 2.1743 2.1743 2.1954 2.1954 2.2088 2.2088 2.2237 2.2237 2.2436 2.2436 2.2457 2.2457 2.2663 2.2663 2.2702 2.2702 2.2870 2.2870 2.2996 2.2996 2.3186 2.3186 2.3351 2.3351 2.3657 2.3657 2.3822 2.3822 2.4012 2.4012 2.4090 2.4090 2.4349 2.4349 2.4468 2.4468 2.4641 2.4641 2.5031 2.5031 2.5357 2.5357 2.5679 2.5679 2.5833 2.5833 3.3969 3.3969 4.5293 4.5293 4.7796 4.7796 5.2789 5.2789 6.2816 6.2816 6.5047 6.5047 7.7153 7.7153 8.4747 8.4747 8.6816 8.6816 8.6943 8.6943 8.8283 8.8283 9.0585 9.0585 9.4940 9.4940 10.1662 10.1662 10.2229 10.2229 10.5343 10.5343 10.7247 10.7247 10.7475 10.7475 11.5835 11.5835 11.7478 11.7478 12.0075 12.0075 12.0207 12.0207 12.1041 12.1041 12.9511 12.9511 13.0305 13.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1212 0.1212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2164 ( 9398 PWs) bands (ev): -26.5410 -26.5410 -26.5305 -26.5305 -26.4943 -26.4943 -26.4838 -26.4838 -9.4716 -9.4716 -9.4508 -9.4508 -9.3612 -9.3612 -9.3254 -9.3254 -8.4560 -8.4560 -8.3938 -8.3938 -8.3488 -8.3488 -8.2716 -8.2716 -8.1926 -8.1926 -8.1327 -8.1327 -8.0850 -8.0850 -8.0388 -8.0388 1.4259 1.4259 1.5305 1.5305 1.7290 1.7290 1.7547 1.7547 1.7614 1.7614 1.7799 1.7799 1.7903 1.7903 1.7957 1.7957 1.8215 1.8215 1.8306 1.8306 1.8460 1.8460 1.8523 1.8523 1.8658 1.8658 1.8849 1.8849 1.8930 1.8930 1.9134 1.9134 2.1353 2.1353 2.1451 2.1451 2.1842 2.1842 2.2083 2.2083 2.2200 2.2200 2.2373 2.2373 2.2477 2.2477 2.2513 2.2513 2.2701 2.2701 2.2743 2.2743 2.2994 2.2994 2.3073 2.3073 2.3251 2.3251 2.3400 2.3400 2.3712 2.3712 2.3791 2.3791 2.3882 2.3882 2.4109 2.4109 2.4334 2.4334 2.4573 2.4573 2.4813 2.4813 2.5222 2.5222 2.5286 2.5286 2.5586 2.5586 2.6130 2.6130 2.9605 2.9605 4.7093 4.7093 5.0552 5.0552 5.6673 5.6673 6.2265 6.2265 6.3356 6.3356 7.2487 7.2487 8.0579 8.0579 8.6915 8.6915 8.7278 8.7278 9.0307 9.0307 9.2949 9.2949 9.3176 9.3176 9.8828 9.8828 10.0770 10.0770 10.4873 10.4873 10.9073 10.9073 11.1016 11.1016 11.1488 11.1488 12.0421 12.0421 12.1031 12.1031 12.1636 12.1636 12.5126 12.5126 12.5316 12.5316 12.7922 12.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5157 0.5157 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 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 ( 9408 PWs) bands (ev): -26.5322 -26.5322 -26.5162 -26.5162 -26.5086 -26.5086 -26.4927 -26.4927 -9.4561 -9.4561 -9.4197 -9.4197 -9.3999 -9.3999 -9.3489 -9.3489 -8.4669 -8.4669 -8.3643 -8.3643 -8.3516 -8.3516 -8.2559 -8.2559 -8.2115 -8.2115 -8.1357 -8.1357 -8.0874 -8.0874 -8.0343 -8.0343 1.4564 1.4564 1.6062 1.6062 1.7532 1.7532 1.7537 1.7537 1.7623 1.7623 1.7898 1.7898 1.7992 1.7992 1.8214 1.8214 1.8321 1.8321 1.8429 1.8429 1.8522 1.8522 1.8568 1.8568 1.8837 1.8837 1.8959 1.8959 1.9099 1.9099 1.9284 1.9284 2.1316 2.1316 2.1648 2.1648 2.1745 2.1745 2.1969 2.1969 2.2094 2.2094 2.2100 2.2100 2.2353 2.2353 2.2410 2.2410 2.2563 2.2563 2.2666 2.2666 2.2837 2.2837 2.2988 2.2988 2.3212 2.3212 2.3266 2.3266 2.3599 2.3599 2.3668 2.3668 2.3783 2.3783 2.3872 2.3872 2.4030 2.4030 2.4469 2.4469 2.4762 2.4762 2.4924 2.4924 2.5267 2.5267 2.5653 2.5653 2.7812 2.7812 3.5677 3.5677 4.1259 4.1259 4.7145 4.7145 4.9992 4.9992 5.9896 5.9896 6.2151 6.2151 7.6696 7.6696 8.4837 8.4837 8.5287 8.5287 8.9795 8.9795 9.0709 9.0709 9.6193 9.6193 10.1477 10.1477 10.1946 10.1946 10.5520 10.5520 10.6859 10.6859 10.7857 10.7857 10.9054 10.9054 11.3420 11.3420 11.3638 11.3638 11.4787 11.4787 11.6647 11.6647 12.4894 12.4894 12.5715 12.5715 12.8441 12.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.0525 0.0525 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 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 0.2164 ( 9404 PWs) bands (ev): -26.5296 -26.5296 -26.5227 -26.5227 -26.5021 -26.5021 -26.4953 -26.4953 -9.4514 -9.4514 -9.4306 -9.4306 -9.3851 -9.3851 -9.3560 -9.3560 -8.4685 -8.4685 -8.3756 -8.3756 -8.3382 -8.3382 -8.2452 -8.2452 -8.2141 -8.2141 -8.1407 -8.1407 -8.0987 -8.0987 -8.0291 -8.0291 1.4930 1.4930 1.5670 1.5670 1.7603 1.7603 1.7671 1.7671 1.7756 1.7756 1.7919 1.7919 1.7990 1.7990 1.8092 1.8092 1.8322 1.8322 1.8441 1.8441 1.8524 1.8524 1.8634 1.8634 1.8763 1.8763 1.8915 1.8915 1.8987 1.8987 1.9083 1.9083 2.1391 2.1391 2.1485 2.1485 2.1746 2.1746 2.2031 2.2031 2.2154 2.2154 2.2245 2.2245 2.2390 2.2390 2.2502 2.2502 2.2536 2.2536 2.2782 2.2782 2.2884 2.2884 2.2963 2.2963 2.3242 2.3242 2.3400 2.3400 2.3540 2.3540 2.3673 2.3673 2.3793 2.3793 2.3835 2.3835 2.4250 2.4250 2.4509 2.4509 2.4828 2.4828 2.4977 2.4977 2.5239 2.5239 2.5500 2.5500 2.8525 2.8525 3.1923 3.1923 4.2984 4.2984 4.6304 4.6304 5.7788 5.7788 5.8440 5.8440 6.0254 6.0254 7.2954 7.2954 8.1843 8.1843 8.8339 8.8339 8.8528 8.8528 8.9167 8.9167 9.7435 9.7435 9.8130 9.8130 10.3345 10.3345 10.3651 10.3651 10.3706 10.3706 10.7516 10.7516 11.2881 11.2881 11.4460 11.4460 11.5505 11.5505 11.6312 11.6312 12.0373 12.0373 12.1518 12.1518 12.7948 12.7949 13.0748 13.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 9.0316 ev ! total energy = -1467.56299756 Ry Harris-Foulkes estimate = -1467.56299756 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -689.53378950 Ry hartree contribution = 483.75977807 Ry xc contribution = -450.75973847 Ry ewald contribution = -811.02868559 Ry smearing contrib. (-TS) = -0.00056207 Ry convergence has been achieved in 9 iterations Writing output data file SrZn2.save init_run : 3.51s CPU 3.66s WALL ( 1 calls) electrons : 112.65s CPU 113.71s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.20s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 98.80s CPU 99.70s WALL ( 10 calls) sum_band : 12.23s CPU 12.34s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 1.49s CPU 1.52s WALL ( 10 calls) mix_rho : 0.05s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 210 calls) cegterg : 96.99s CPU 97.87s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.50s WALL ( 100 calls) addusdens : 0.56s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 54.12s CPU 54.93s WALL ( 539 calls) s_psi : 6.15s CPU 6.12s WALL ( 539 calls) g_psi : 0.04s CPU 0.05s WALL ( 429 calls) cdiaghg : 31.08s CPU 31.19s WALL ( 519 calls) cegterg:over : 3.81s CPU 3.75s WALL ( 429 calls) cegterg:upda : 2.22s CPU 2.24s WALL ( 429 calls) cegterg:last : 0.82s CPU 0.82s WALL ( 100 calls) cdiaghg:chol : 1.28s CPU 1.33s WALL ( 519 calls) cdiaghg:inve : 1.09s CPU 1.07s WALL ( 519 calls) cdiaghg:para : 2.40s CPU 2.40s WALL ( 1038 calls) Called by h_psi: h_psi:vloc : 44.89s CPU 45.72s WALL ( 539 calls) h_psi:vnl : 9.17s CPU 9.15s WALL ( 539 calls) add_vuspsi : 4.82s CPU 4.82s WALL ( 539 calls) General routines calbec : 5.84s CPU 5.82s WALL ( 639 calls) fft : 0.26s CPU 0.27s WALL ( 304 calls) ffts : 0.06s CPU 0.06s WALL ( 80 calls) fftw : 51.64s CPU 52.39s WALL ( 222348 calls) interpolate : 0.12s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 36.54s CPU 36.97s WALL ( 222732 calls) PWSCF : 2m 2.45s CPU 2m 5.14s WALL This run was terminated on: 9:28:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=