Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:25 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 72 33 9 6842 2065 307 Max 73 34 10 6861 2106 316 Sum 2617 1201 341 246661 75247 11199 bravais-lattice index = 14 lattice parameter (alat) = 8.8409 a.u. unit-cell volume = 1673.9254 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.840894 celldm(2)= 1.000000 celldm(3)= 2.422409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.422409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.412812 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1376040), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1376040), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1376040), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1376040), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1376040), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1376040), wk = 0.1066667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 246661 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 75247 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 524, 144) NL pseudopotentials 1.36 Mb ( 262, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.03 Mb ( 3313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.61 Mb ( 524, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.49 Mb ( 340, 2, 144) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 119.97999, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 61.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 25.3 secs total energy = -1132.48302590 Ry Harris-Foulkes estimate = -1133.04233513 Ry estimated scf accuracy < 0.75776008 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 4.2 total cpu time spent up to now is 35.9 secs total energy = -1132.63578473 Ry Harris-Foulkes estimate = -1133.21776667 Ry estimated scf accuracy < 1.20302796 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.9 total cpu time spent up to now is 44.0 secs total energy = -1132.82466401 Ry Harris-Foulkes estimate = -1132.86368421 Ry estimated scf accuracy < 0.10011114 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 5.3 total cpu time spent up to now is 55.0 secs total energy = -1132.84177684 Ry Harris-Foulkes estimate = -1132.88922019 Ry estimated scf accuracy < 0.28652817 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 3.0 total cpu time spent up to now is 62.4 secs total energy = -1132.86420682 Ry Harris-Foulkes estimate = -1132.86598511 Ry estimated scf accuracy < 0.00384581 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 7.7 total cpu time spent up to now is 76.8 secs total energy = -1132.86527574 Ry Harris-Foulkes estimate = -1132.86574121 Ry estimated scf accuracy < 0.00128350 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.9 total cpu time spent up to now is 84.3 secs total energy = -1132.86532190 Ry Harris-Foulkes estimate = -1132.86542408 Ry estimated scf accuracy < 0.00021056 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.8 total cpu time spent up to now is 93.3 secs total energy = -1132.86537149 Ry Harris-Foulkes estimate = -1132.86537357 Ry estimated scf accuracy < 0.00001038 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-09, avg # of iterations = 3.2 total cpu time spent up to now is 101.4 secs total energy = -1132.86537283 Ry Harris-Foulkes estimate = -1132.86537327 Ry estimated scf accuracy < 0.00000121 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.4 total cpu time spent up to now is 109.0 secs total energy = -1132.86537288 Ry Harris-Foulkes estimate = -1132.86537300 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 3.3 total cpu time spent up to now is 117.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9387 PWs) bands (ev): -24.0732 -24.0732 -24.0732 -24.0732 -10.5228 -10.5228 -10.4799 -10.4799 -10.4550 -10.4550 -10.4505 -10.4505 -10.3205 -10.3205 -10.3189 -10.3189 -10.3118 -10.3118 -10.3110 -10.3110 -9.5157 -9.5157 -9.4975 -9.4975 -9.4328 -9.4328 -9.4026 -9.4026 -9.3884 -9.3884 -9.3820 -9.3820 -9.2934 -9.2934 -9.2930 -9.2930 -9.2926 -9.2926 -9.2890 -9.2890 -9.2772 -9.2772 -9.2716 -9.2716 -6.8732 -6.8732 -6.8688 -6.8688 -5.7569 -5.7569 -5.7465 -5.7465 -5.7041 -5.7041 -5.7036 -5.7036 1.2332 1.2332 1.9638 1.9638 3.1238 3.1238 4.8881 4.8881 5.3647 5.3647 5.4295 5.4295 5.5839 5.5839 5.6644 5.6644 5.6884 5.6884 5.7425 5.7425 5.7871 5.7871 6.3967 6.3967 6.5258 6.5258 6.6274 6.6274 6.6392 6.6392 6.7226 6.7226 7.2887 7.2887 7.3345 7.3345 7.4040 7.4040 7.4193 7.4193 7.5770 7.5770 7.9907 7.9907 8.2162 8.2162 8.6289 8.6289 8.6831 8.6831 9.7547 9.7547 9.8665 9.8665 9.9382 9.9382 10.4411 10.4411 10.5580 10.5580 11.4901 11.4901 12.6309 12.6309 12.7732 12.7732 12.9507 12.9507 13.2537 13.2537 13.6032 13.6032 13.6864 13.6864 14.2889 14.2889 14.4404 14.4404 14.7649 14.7649 14.7951 14.7951 15.1646 15.1646 15.4451 15.4451 15.6698 15.7144 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 0.9654 0.9654 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 0.0000 0.1376 ( 9411 PWs) bands (ev): -24.0732 -24.0732 -24.0732 -24.0732 -10.5228 -10.5228 -10.4800 -10.4800 -10.4550 -10.4550 -10.4505 -10.4505 -10.3205 -10.3205 -10.3189 -10.3189 -10.3118 -10.3118 -10.3110 -10.3110 -9.5157 -9.5157 -9.4975 -9.4975 -9.4328 -9.4328 -9.4026 -9.4026 -9.3884 -9.3884 -9.3820 -9.3820 -9.2935 -9.2935 -9.2930 -9.2930 -9.2925 -9.2925 -9.2890 -9.2890 -9.2772 -9.2772 -9.2716 -9.2716 -6.8721 -6.8721 -6.8699 -6.8699 -5.7544 -5.7544 -5.7490 -5.7490 -5.7042 -5.7042 -5.7034 -5.7034 1.2905 1.2905 1.8392 1.8392 3.2229 3.2229 4.8889 4.8889 5.3519 5.3519 5.4077 5.4077 5.5846 5.5846 5.6311 5.6311 5.7226 5.7226 5.7422 5.7422 5.8936 5.8936 6.4040 6.4040 6.4885 6.4885 6.5406 6.5406 6.6254 6.6254 6.7460 6.7460 7.2773 7.2773 7.3270 7.3270 7.3539 7.3539 7.4773 7.4773 7.5708 7.5708 7.7887 7.7887 8.0000 8.0000 8.4310 8.4310 9.7508 9.7508 9.8074 9.8074 9.9979 9.9979 10.0445 10.0445 10.2991 10.2991 10.4213 10.4213 11.4497 11.4497 11.4856 11.4856 12.9200 12.9200 13.0172 13.0172 13.4113 13.4113 13.8767 13.8767 14.0148 14.0148 14.0344 14.0344 14.3594 14.3594 14.4075 14.4075 14.6796 14.6796 15.2590 15.2590 15.6640 15.6643 15.7142 15.7193 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 0.9982 0.9982 0.9750 0.9750 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 0.2000-0.0000 ( 9403 PWs) bands (ev): -24.0727 -24.0727 -24.0727 -24.0727 -10.5160 -10.5160 -10.4813 -10.4813 -10.4543 -10.4543 -10.4506 -10.4506 -10.3212 -10.3212 -10.3192 -10.3192 -10.3117 -10.3117 -10.3111 -10.3111 -9.5072 -9.5072 -9.4892 -9.4892 -9.4289 -9.4289 -9.4113 -9.4113 -9.3974 -9.3974 -9.3927 -9.3927 -9.2941 -9.2941 -9.2924 -9.2924 -9.2922 -9.2922 -9.2891 -9.2891 -9.2774 -9.2774 -9.2730 -9.2730 -6.8765 -6.8765 -6.8730 -6.8730 -5.7582 -5.7582 -5.7502 -5.7502 -5.7127 -5.7127 -5.7120 -5.7120 1.5040 1.5040 2.1992 2.1992 3.1890 3.1890 4.4638 4.4638 5.4403 5.4403 5.5335 5.5335 5.6834 5.6834 5.7030 5.7030 5.7599 5.7599 5.8224 5.8224 5.8891 5.8891 6.3641 6.3641 6.4207 6.4207 6.6297 6.6297 6.7400 6.7400 6.8364 6.8364 7.2195 7.2195 7.2958 7.2958 7.3643 7.3643 7.4714 7.4714 7.5273 7.5273 7.7162 7.7162 8.0551 8.0551 8.1638 8.1638 8.5936 8.5936 8.7300 8.7300 9.2200 9.2200 10.2027 10.2027 11.0140 11.0140 11.0857 11.0857 11.3325 11.3325 12.4417 12.4417 12.7078 12.7078 12.7239 12.7239 12.8882 12.8882 13.7133 13.7133 13.8280 13.8280 14.0603 14.0603 14.5958 14.5958 14.6892 14.6892 14.8328 14.8328 15.1947 15.1948 15.2612 15.2614 15.3435 15.3437 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 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 0.2000 0.1376 ( 9391 PWs) bands (ev): -24.0727 -24.0727 -24.0727 -24.0727 -10.5160 -10.5160 -10.4813 -10.4813 -10.4543 -10.4543 -10.4506 -10.4506 -10.3212 -10.3212 -10.3192 -10.3192 -10.3117 -10.3117 -10.3111 -10.3111 -9.5072 -9.5072 -9.4892 -9.4892 -9.4289 -9.4289 -9.4113 -9.4113 -9.3974 -9.3974 -9.3927 -9.3927 -9.2941 -9.2941 -9.2924 -9.2924 -9.2922 -9.2922 -9.2891 -9.2891 -9.2774 -9.2774 -9.2730 -9.2730 -6.8756 -6.8756 -6.8739 -6.8739 -5.7563 -5.7563 -5.7521 -5.7521 -5.7127 -5.7127 -5.7120 -5.7120 1.5539 1.5539 2.0875 2.0875 3.2766 3.2766 4.4563 4.4563 5.4398 5.4398 5.4987 5.4987 5.6656 5.6656 5.7134 5.7134 5.7807 5.7807 5.8402 5.8402 5.9355 5.9355 6.3381 6.3381 6.4386 6.4386 6.6023 6.6023 6.7334 6.7334 6.8197 6.8197 7.2192 7.2192 7.2710 7.2710 7.3378 7.3378 7.4935 7.4935 7.5383 7.5383 7.6743 7.6743 7.9551 7.9551 8.0692 8.0692 8.5676 8.5676 8.8047 8.8047 9.8419 9.8419 10.2706 10.2706 10.8368 10.8368 10.9603 10.9603 11.2298 11.2298 11.8177 11.8177 12.6241 12.6241 12.7348 12.7348 13.1755 13.1755 13.8505 13.8505 13.9810 13.9810 14.1130 14.1130 14.2779 14.2779 14.7708 14.7708 14.8787 14.8787 15.2356 15.2356 15.5612 15.5612 15.6905 15.6905 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 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 0.4000-0.0000 ( 9406 PWs) bands (ev): -24.0719 -24.0719 -24.0718 -24.0718 -10.5009 -10.5009 -10.4876 -10.4876 -10.4527 -10.4527 -10.4512 -10.4512 -10.3215 -10.3215 -10.3205 -10.3205 -10.3116 -10.3116 -10.3113 -10.3113 -9.4828 -9.4828 -9.4700 -9.4700 -9.4339 -9.4339 -9.4302 -9.4302 -9.4181 -9.4181 -9.4042 -9.4042 -9.2939 -9.2939 -9.2929 -9.2929 -9.2911 -9.2911 -9.2899 -9.2899 -9.2770 -9.2770 -9.2755 -9.2755 -6.8818 -6.8818 -6.8805 -6.8805 -5.7665 -5.7665 -5.7641 -5.7641 -5.7188 -5.7188 -5.7179 -5.7179 2.2512 2.2512 2.7977 2.7977 3.0905 3.0905 3.5169 3.5169 5.5576 5.5576 5.6063 5.6063 5.7643 5.7643 5.8280 5.8280 5.8945 5.8945 6.0222 6.0222 6.1725 6.1725 6.2460 6.2460 6.5087 6.5087 6.6756 6.6756 6.7296 6.7296 6.8184 6.8184 7.0124 7.0124 7.1604 7.1604 7.3875 7.3875 7.4157 7.4157 7.4281 7.4281 7.5125 7.5125 7.5733 7.5733 7.6681 7.6681 7.8437 7.8437 8.3059 8.3059 9.5873 9.5873 10.3977 10.3977 10.8556 10.8556 11.0387 11.0387 11.5929 11.5929 11.8225 11.8225 11.8882 11.8882 12.1415 12.1415 12.8918 12.8918 13.3815 13.3815 13.6466 13.6466 14.1591 14.1591 14.4751 14.4751 15.1812 15.1812 15.2683 15.2683 15.3837 15.3837 15.5425 15.5425 15.6065 15.6065 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 0.0144 0.0144 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 0.4000 0.1376 ( 9406 PWs) bands (ev): -24.0719 -24.0719 -24.0719 -24.0719 -10.5009 -10.5009 -10.4876 -10.4876 -10.4527 -10.4527 -10.4512 -10.4512 -10.3215 -10.3215 -10.3205 -10.3205 -10.3116 -10.3116 -10.3113 -10.3113 -9.4828 -9.4828 -9.4700 -9.4700 -9.4339 -9.4339 -9.4302 -9.4302 -9.4181 -9.4181 -9.4042 -9.4042 -9.2939 -9.2939 -9.2929 -9.2929 -9.2911 -9.2911 -9.2899 -9.2899 -9.2770 -9.2770 -9.2755 -9.2755 -6.8815 -6.8815 -6.8808 -6.8808 -5.7659 -5.7659 -5.7647 -5.7647 -5.7185 -5.7185 -5.7181 -5.7181 2.2891 2.2891 2.6887 2.6887 3.2057 3.2057 3.4675 3.4675 5.5558 5.5558 5.5848 5.5848 5.7595 5.7595 5.8627 5.8627 5.9127 5.9127 5.9891 5.9891 6.1144 6.1144 6.2037 6.2037 6.5623 6.5623 6.7151 6.7151 6.7704 6.7704 6.8224 6.8224 7.0212 7.0212 7.1602 7.1602 7.3669 7.3669 7.3892 7.3892 7.4633 7.4633 7.5297 7.5297 7.5984 7.5984 7.6498 7.6498 7.9407 7.9407 8.4156 8.4156 9.2325 9.2325 9.8976 9.8976 10.8666 10.8666 11.4079 11.4079 11.5259 11.5259 11.9581 11.9581 12.4262 12.4262 12.6797 12.6797 12.8747 12.8747 13.3116 13.3116 13.5547 13.5547 13.7480 13.7480 14.1643 14.1643 14.5405 14.5405 14.6095 14.6095 15.2822 15.2822 15.5553 15.5553 15.8652 15.8652 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 0.9999 0.9999 0.6673 0.6673 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 0.2000-0.0000 ( 9396 PWs) bands (ev): -24.0722 -24.0722 -24.0722 -24.0722 -10.5120 -10.5120 -10.4836 -10.4836 -10.4533 -10.4533 -10.4504 -10.4504 -10.3220 -10.3220 -10.3194 -10.3194 -10.3117 -10.3117 -10.3110 -10.3110 -9.5019 -9.5019 -9.4839 -9.4839 -9.4269 -9.4269 -9.4178 -9.4178 -9.4126 -9.4126 -9.3876 -9.3876 -9.2945 -9.2945 -9.2938 -9.2938 -9.2907 -9.2907 -9.2891 -9.2891 -9.2774 -9.2774 -9.2740 -9.2740 -6.8795 -6.8795 -6.8765 -6.8765 -5.7569 -5.7569 -5.7499 -5.7499 -5.7231 -5.7231 -5.7228 -5.7228 1.7643 1.7643 2.4208 2.4208 3.2518 3.2518 4.3180 4.3180 5.4110 5.4110 5.4983 5.4983 5.7074 5.7074 5.7696 5.7696 5.8106 5.8106 5.9082 5.9082 6.0222 6.0222 6.3563 6.3563 6.4067 6.4067 6.5918 6.5918 6.7482 6.7482 6.9115 6.9115 7.1746 7.1746 7.2060 7.2060 7.3203 7.3203 7.4064 7.4064 7.5062 7.5062 7.5278 7.5278 7.8793 7.8793 8.2056 8.2056 8.5896 8.5896 8.7187 8.7187 9.0476 9.0476 9.3710 9.3710 10.3701 10.3701 11.0602 11.0602 11.4112 11.4112 12.1487 12.1487 12.3426 12.3426 12.3588 12.3588 12.6102 12.6102 13.9293 13.9293 14.0024 14.0024 14.1420 14.1420 14.5752 14.5752 14.8981 14.8981 15.1880 15.1880 15.2820 15.2820 15.4323 15.4323 15.8358 15.8359 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 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 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 0.2000 0.1376 ( 9389 PWs) bands (ev): -24.0722 -24.0722 -24.0722 -24.0722 -10.5120 -10.5120 -10.4836 -10.4836 -10.4533 -10.4533 -10.4504 -10.4504 -10.3220 -10.3220 -10.3194 -10.3194 -10.3117 -10.3117 -10.3110 -10.3110 -9.5019 -9.5019 -9.4839 -9.4839 -9.4269 -9.4269 -9.4178 -9.4178 -9.4126 -9.4126 -9.3876 -9.3876 -9.2945 -9.2945 -9.2938 -9.2938 -9.2907 -9.2907 -9.2891 -9.2891 -9.2774 -9.2774 -9.2740 -9.2740 -6.8789 -6.8789 -6.8771 -6.8771 -5.7554 -5.7554 -5.7514 -5.7514 -5.7232 -5.7232 -5.7227 -5.7227 1.8090 1.8090 2.3165 2.3165 3.3332 3.3332 4.3187 4.3187 5.3793 5.3793 5.4857 5.4857 5.7135 5.7135 5.7876 5.7876 5.8212 5.8212 5.8951 5.8951 6.0459 6.0459 6.3269 6.3269 6.4086 6.4086 6.5964 6.5964 6.7718 6.7718 6.8684 6.8684 7.1373 7.1373 7.2324 7.2324 7.3145 7.3145 7.3894 7.3894 7.4802 7.4802 7.5746 7.5746 7.8489 7.8489 8.0032 8.0032 8.6395 8.6395 9.0111 9.0111 9.2417 9.2417 9.5267 9.5267 10.0291 10.0291 10.9490 10.9490 11.4164 11.4164 11.8598 11.8598 12.0185 12.0185 12.6164 12.6164 12.6583 12.6583 13.9948 13.9948 14.2672 14.2672 14.3238 14.3238 14.8728 14.8728 14.9937 14.9937 15.1400 15.1400 15.2314 15.2314 15.3316 15.3316 15.8154 15.8154 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 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 k = 0.2000 0.4000-0.0000 ( 9383 PWs) bands (ev): -24.0714 -24.0714 -24.0714 -24.0714 -10.5020 -10.5020 -10.4909 -10.4909 -10.4514 -10.4514 -10.4504 -10.4504 -10.3227 -10.3227 -10.3205 -10.3205 -10.3116 -10.3116 -10.3109 -10.3109 -9.4869 -9.4869 -9.4753 -9.4753 -9.4390 -9.4390 -9.4346 -9.4346 -9.4070 -9.4070 -9.3939 -9.3939 -9.2951 -9.2951 -9.2943 -9.2943 -9.2902 -9.2902 -9.2896 -9.2896 -9.2767 -9.2767 -9.2755 -9.2755 -6.8851 -6.8851 -6.8820 -6.8820 -5.7620 -5.7620 -5.7596 -5.7596 -5.7321 -5.7321 -5.7295 -5.7295 2.4756 2.4756 2.9697 2.9697 3.1977 3.1977 3.6377 3.6377 5.4710 5.4710 5.5114 5.5114 5.7311 5.7311 5.7825 5.7825 5.9500 5.9500 5.9801 5.9801 6.1839 6.1839 6.2292 6.2292 6.4293 6.4293 6.6231 6.6231 6.7147 6.7147 6.8868 6.8868 7.1050 7.1050 7.2801 7.2801 7.3605 7.3605 7.4266 7.4266 7.4684 7.4684 7.5485 7.5485 7.6851 7.6851 7.8158 7.8158 8.0127 8.0127 8.3299 8.3299 9.0320 9.0320 9.8323 9.8323 9.9606 9.9606 10.5198 10.5198 10.7961 10.7961 10.9972 10.9972 11.3542 11.3542 11.6873 11.6873 13.6717 13.6717 13.8561 13.8561 14.3534 14.3534 14.5993 14.5993 14.7728 14.7728 15.1927 15.1927 15.2780 15.2780 15.7274 15.7274 15.8367 15.8367 15.9681 15.9681 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 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 0.4000 0.1376 ( 9400 PWs) bands (ev): -24.0714 -24.0714 -24.0714 -24.0714 -10.5020 -10.5020 -10.4909 -10.4909 -10.4514 -10.4514 -10.4504 -10.4504 -10.3227 -10.3227 -10.3205 -10.3205 -10.3116 -10.3116 -10.3109 -10.3109 -9.4869 -9.4869 -9.4753 -9.4753 -9.4390 -9.4390 -9.4346 -9.4346 -9.4070 -9.4070 -9.3939 -9.3939 -9.2951 -9.2951 -9.2943 -9.2943 -9.2902 -9.2902 -9.2896 -9.2896 -9.2767 -9.2767 -9.2755 -9.2755 -6.8850 -6.8850 -6.8821 -6.8821 -5.7617 -5.7617 -5.7600 -5.7600 -5.7320 -5.7320 -5.7295 -5.7295 2.5126 2.5126 2.8553 2.8553 3.3072 3.3072 3.6090 3.6090 5.4347 5.4347 5.5174 5.5174 5.7404 5.7404 5.7805 5.7805 5.9211 5.9211 6.0187 6.0187 6.1404 6.1404 6.2122 6.2122 6.4614 6.4614 6.6345 6.6345 6.7168 6.7168 6.8862 6.8862 7.1322 7.1322 7.2790 7.2790 7.3314 7.3314 7.4137 7.4137 7.4580 7.4580 7.5625 7.5625 7.6768 7.6768 7.8916 7.8916 8.0487 8.0487 8.4907 8.4907 8.9991 8.9991 9.5216 9.5216 9.8751 9.8751 10.4304 10.4304 10.7333 10.7333 11.1807 11.1807 11.5218 11.5218 11.8023 11.8023 13.7166 13.7166 13.8866 13.8866 14.0708 14.0708 14.5030 14.5030 14.8906 14.8906 15.2644 15.2644 15.3851 15.3851 15.6162 15.6162 15.8983 15.8983 15.9771 15.9771 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 0.7309 0.7309 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 = 0.4000 0.4000-0.0000 ( 9404 PWs) bands (ev): -24.0706 -24.0706 -24.0706 -24.0706 -10.5021 -10.5021 -10.4977 -10.4977 -10.4496 -10.4496 -10.4492 -10.4492 -10.3235 -10.3235 -10.3219 -10.3219 -10.3112 -10.3112 -10.3106 -10.3106 -9.4906 -9.4906 -9.4858 -9.4858 -9.4411 -9.4411 -9.4385 -9.4385 -9.3913 -9.3913 -9.3856 -9.3856 -9.2963 -9.2963 -9.2956 -9.2956 -9.2901 -9.2901 -9.2899 -9.2899 -9.2759 -9.2759 -9.2753 -9.2753 -6.8891 -6.8891 -6.8866 -6.8866 -5.7563 -5.7563 -5.7532 -5.7532 -5.7494 -5.7494 -5.7489 -5.7489 3.0272 3.0272 3.3258 3.3258 3.3672 3.3672 3.7192 3.7192 5.3123 5.3123 5.3820 5.3820 5.4812 5.4812 5.6083 5.6083 5.9958 5.9958 6.0968 6.0968 6.1925 6.1925 6.3300 6.3300 6.3717 6.3717 6.5338 6.5338 6.6242 6.6242 6.8349 6.8349 7.3046 7.3046 7.3704 7.3704 7.4260 7.4260 7.5180 7.5180 7.5777 7.5777 7.7191 7.7191 7.7956 7.7956 7.8843 7.8843 8.0696 8.0696 8.2507 8.2507 8.8180 8.8180 9.0284 9.0284 9.2066 9.2066 9.8848 9.8848 10.0734 10.0734 10.3396 10.3396 10.4725 10.4725 10.7484 10.7484 13.9466 13.9466 14.2130 14.2130 14.4064 14.4064 14.7147 14.7147 15.3434 15.3434 15.3842 15.3842 16.0045 16.0045 16.0243 16.0243 16.2953 16.2953 16.3247 16.3247 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 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 = 0.4000 0.4000 0.1376 ( 9394 PWs) bands (ev): -24.0706 -24.0706 -24.0706 -24.0706 -10.5021 -10.5021 -10.4977 -10.4977 -10.4496 -10.4496 -10.4492 -10.4492 -10.3235 -10.3235 -10.3219 -10.3219 -10.3112 -10.3112 -10.3106 -10.3106 -9.4906 -9.4906 -9.4858 -9.4858 -9.4411 -9.4411 -9.4385 -9.4385 -9.3913 -9.3913 -9.3856 -9.3856 -9.2963 -9.2963 -9.2956 -9.2956 -9.2901 -9.2901 -9.2899 -9.2899 -9.2759 -9.2759 -9.2753 -9.2753 -6.8890 -6.8890 -6.8866 -6.8866 -5.7563 -5.7563 -5.7532 -5.7532 -5.7494 -5.7494 -5.7489 -5.7489 3.0622 3.0622 3.2069 3.2069 3.4598 3.4598 3.7208 3.7208 5.2635 5.2635 5.3728 5.3728 5.5006 5.5006 5.6350 5.6350 5.9954 5.9954 6.1123 6.1123 6.1923 6.1923 6.2833 6.2833 6.3739 6.3739 6.5661 6.5661 6.6092 6.6092 6.8199 6.8199 7.2941 7.2941 7.3302 7.3302 7.4471 7.4471 7.5234 7.5234 7.5918 7.5918 7.7297 7.7297 7.7885 7.7885 7.8829 7.8829 8.0410 8.0410 8.2963 8.2963 8.9168 8.9168 9.0881 9.0881 9.2188 9.2188 9.7666 9.7666 10.0471 10.0471 10.3997 10.3997 10.5697 10.5697 10.6144 10.6144 13.6387 13.6387 13.8046 13.8046 14.5134 14.5134 14.9148 14.9148 15.4250 15.4250 15.7453 15.7453 16.0377 16.0377 16.2313 16.2313 16.2531 16.2531 16.4580 16.4580 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 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 11.5354 ev ! total energy = -1132.86537293 Ry Harris-Foulkes estimate = -1132.86537294 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.13392094 Ry hartree contribution = 233.89117159 Ry xc contribution = -356.45089223 Ry ewald contribution = -732.17132749 Ry smearing contrib. (-TS) = -0.00040386 Ry convergence has been achieved in 11 iterations Writing output data file SrxSnAux2.save init_run : 3.23s CPU 3.46s WALL ( 1 calls) electrons : 104.62s CPU 110.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.33s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 88.37s CPU 89.95s WALL ( 12 calls) sum_band : 12.78s CPU 14.83s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 3.43s CPU 5.61s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.26s WALL ( 300 calls) cegterg : 83.81s CPU 85.26s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.74s WALL ( 144 calls) addusdens : 2.66s CPU 4.58s WALL ( 12 calls) Called by *egterg: h_psi : 41.38s CPU 41.87s WALL ( 743 calls) s_psi : 6.60s CPU 6.60s WALL ( 743 calls) g_psi : 0.10s CPU 0.11s WALL ( 587 calls) cdiaghg : 25.56s CPU 25.96s WALL ( 719 calls) cegterg:over : 4.35s CPU 4.30s WALL ( 587 calls) cegterg:upda : 3.78s CPU 3.78s WALL ( 587 calls) cegterg:last : 1.35s CPU 1.32s WALL ( 144 calls) cdiaghg:chol : 1.53s CPU 1.64s WALL ( 719 calls) cdiaghg:inve : 1.27s CPU 1.27s WALL ( 719 calls) cdiaghg:para : 2.22s CPU 2.29s WALL ( 1438 calls) Called by h_psi: h_psi:vloc : 29.91s CPU 30.36s WALL ( 743 calls) h_psi:vnl : 11.28s CPU 11.32s WALL ( 743 calls) add_vuspsi : 5.87s CPU 5.95s WALL ( 743 calls) General routines calbec : 7.41s CPU 7.33s WALL ( 887 calls) fft : 0.30s CPU 0.32s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 32.12s CPU 32.79s WALL ( 266092 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 12.08s CPU 12.35s WALL ( 266554 calls) PWSCF : 1m53.18s CPU 2m 1.35s WALL This run was terminated on: 20: 8:26 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=