Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:24:38 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 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 45 30 8 2300 1248 187 Max 46 31 9 2304 1268 194 Sum 3255 2181 615 165733 90611 13645 bravais-lattice index = 14 lattice parameter (alat) = 12.5478 a.u. unit-cell volume = 2299.6534 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.547781 celldm(2)= 0.987349 celldm(3)= 1.242169 celldm(4)= 0.314987 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 0.987349 0.000000 ) a(3) = ( 0.000000 0.391266 1.178938 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.012813 -0.336133 ) b(3) = ( 0.000000 0.000000 0.848221 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 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 S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2827405), wk = 0.0416667 k( 3) = ( 0.0000000 0.2532032 -0.0840332), wk = 0.0416667 k( 4) = ( 0.0000000 0.2532032 0.1987073), wk = 0.0416667 k( 5) = ( 0.0000000 0.2532032 -0.3667737), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5064063 0.1680664), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5064063 0.4508069), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2827405), wk = 0.0833333 k( 10) = ( 0.2500000 0.2532032 -0.0840332), wk = 0.0833333 k( 11) = ( 0.2500000 0.2532032 0.1987073), wk = 0.0833333 k( 12) = ( 0.2500000 0.2532032 -0.3667737), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5064063 0.1680664), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5064063 0.4508069), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2827405), wk = 0.0416667 k( 17) = ( -0.5000000 0.2532032 -0.0840332), wk = 0.0416667 k( 18) = ( -0.5000000 0.2532032 0.1987073), wk = 0.0416667 k( 19) = ( -0.5000000 0.2532032 -0.3667737), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5064063 0.1680664), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5064063 0.4508069), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 165733 G-vectors FFT dimensions: ( 72, 64, 81) Smooth grid: 90611 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 328, 116) NL pseudopotentials 1.19 Mb ( 164, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2301) G-vector shells 0.02 Mb ( 2188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 328, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.69 Mb ( 476, 2, 116) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96824, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.3 secs total energy = -472.56696834 Ry Harris-Foulkes estimate = -472.88124544 Ry estimated scf accuracy < 0.55892642 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 5.0 total cpu time spent up to now is 59.0 secs total energy = -472.68865503 Ry Harris-Foulkes estimate = -472.79353325 Ry estimated scf accuracy < 0.18851265 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 4.2 total cpu time spent up to now is 75.8 secs total energy = -472.73281038 Ry Harris-Foulkes estimate = -472.74442211 Ry estimated scf accuracy < 0.02393537 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 7.6 total cpu time spent up to now is 97.4 secs total energy = -472.73938764 Ry Harris-Foulkes estimate = -472.74107116 Ry estimated scf accuracy < 0.00500792 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.22E-06, avg # of iterations = 6.2 total cpu time spent up to now is 115.0 secs total energy = -472.74026566 Ry Harris-Foulkes estimate = -472.74054854 Ry estimated scf accuracy < 0.00060931 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 2.9 total cpu time spent up to now is 129.0 secs total energy = -472.74042470 Ry Harris-Foulkes estimate = -472.74043507 Ry estimated scf accuracy < 0.00003857 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 2.3 total cpu time spent up to now is 142.5 secs total energy = -472.74043606 Ry Harris-Foulkes estimate = -472.74043564 Ry estimated scf accuracy < 0.00000183 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.1 total cpu time spent up to now is 159.0 secs total energy = -472.74043679 Ry Harris-Foulkes estimate = -472.74043688 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 173.0 secs total energy = -472.74043689 Ry Harris-Foulkes estimate = -472.74043689 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 188.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11349 PWs) bands (ev): -28.6198 -28.6198 -28.6174 -28.6174 -27.8537 -27.8537 -27.8475 -27.8475 -11.4513 -11.4513 -11.4328 -11.4328 -10.7784 -10.7784 -10.7472 -10.7472 -10.3444 -10.3444 -10.3240 -10.3240 -10.2945 -10.2945 -10.2598 -10.2598 -9.6913 -9.6913 -9.6586 -9.6586 -9.6235 -9.6235 -9.5607 -9.5607 -7.3067 -7.3067 -6.8276 -6.8276 -5.7938 -5.7938 -5.6288 -5.6288 -5.5072 -5.5072 -5.4439 -5.4439 -5.3940 -5.3940 -5.3685 -5.3685 -0.7821 -0.7821 -0.4394 -0.4394 1.5882 1.5882 1.9975 1.9975 2.1430 2.1430 2.2967 2.2967 2.5558 2.5558 2.7991 2.7991 2.9253 2.9253 3.4845 3.4845 3.6017 3.6017 3.8636 3.8636 4.0013 4.0013 4.1243 4.1243 4.2742 4.2742 4.4328 4.4328 4.7949 4.7949 4.8565 4.8565 5.0108 5.0108 5.1437 5.1437 5.3278 5.3278 5.3865 5.3865 5.5319 5.5319 5.8118 5.8118 8.6434 8.6434 8.9777 8.9777 9.3522 9.3522 9.7102 9.7102 9.8463 9.8463 9.8489 9.8489 9.9196 9.9196 10.4076 10.4076 10.4379 10.4379 10.6102 10.6103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2827 ( 11345 PWs) bands (ev): -28.6198 -28.6198 -28.6174 -28.6174 -27.8537 -27.8537 -27.8475 -27.8475 -11.4501 -11.4501 -11.4303 -11.4303 -10.7717 -10.7717 -10.7401 -10.7401 -10.3449 -10.3449 -10.3289 -10.3289 -10.2958 -10.2958 -10.2594 -10.2594 -9.6961 -9.6961 -9.6778 -9.6778 -9.6310 -9.6310 -9.5621 -9.5621 -7.1789 -7.1789 -6.9051 -6.9051 -5.7481 -5.7481 -5.6572 -5.6572 -5.5114 -5.5114 -5.4511 -5.4511 -5.4330 -5.4330 -5.3999 -5.3999 -0.6981 -0.6981 -0.5122 -0.5122 1.7463 1.7463 1.9946 1.9946 2.2115 2.2115 2.3283 2.3283 2.5198 2.5198 2.8744 2.8744 3.1391 3.1391 3.5844 3.5844 3.6937 3.6937 3.7825 3.7825 3.9361 3.9361 4.0458 4.0458 4.3221 4.3221 4.4135 4.4135 4.4202 4.4202 4.6837 4.6837 4.9621 4.9621 4.9823 4.9823 5.1843 5.1843 5.3530 5.3530 5.4432 5.4432 5.7435 5.7435 8.9364 8.9364 9.0729 9.0729 9.4623 9.4623 9.7289 9.7289 9.8652 9.8652 10.1153 10.1153 10.1721 10.1721 10.4578 10.4578 10.7331 10.7331 10.8118 10.8119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532-0.0840 ( 11349 PWs) bands (ev): -28.6195 -28.6195 -28.6177 -28.6177 -27.8535 -27.8535 -27.8477 -27.8477 -11.4491 -11.4491 -11.4357 -11.4357 -10.7788 -10.7788 -10.7538 -10.7538 -10.3409 -10.3409 -10.3258 -10.3258 -10.2921 -10.2921 -10.2671 -10.2671 -9.6979 -9.6979 -9.6683 -9.6683 -9.6216 -9.6216 -9.5695 -9.5695 -7.1730 -7.1730 -6.8223 -6.8223 -5.8036 -5.8036 -5.6530 -5.6530 -5.5073 -5.5073 -5.4837 -5.4837 -5.4389 -5.4389 -5.3763 -5.3763 -0.7300 -0.7300 -0.4363 -0.4363 1.6622 1.6622 1.9551 1.9551 2.1115 2.1115 2.3551 2.3551 2.3743 2.3743 2.7921 2.7921 2.9356 2.9356 3.6060 3.6060 3.6356 3.6356 4.0520 4.0520 4.1965 4.1965 4.2223 4.2223 4.3856 4.3856 4.4535 4.4535 4.6827 4.6827 4.7060 4.7060 4.8198 4.8198 4.8868 4.8868 5.2567 5.2567 5.3440 5.3440 5.5547 5.5547 5.7091 5.7091 8.5728 8.5728 8.8698 8.8698 9.1160 9.1160 9.5014 9.5014 9.8421 9.8422 9.8459 9.8459 10.0173 10.0173 10.3943 10.3943 10.6667 10.6667 10.7303 10.7304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532 0.1987 ( 11320 PWs) bands (ev): -28.6194 -28.6194 -28.6177 -28.6177 -27.8535 -27.8535 -27.8477 -27.8477 -11.4476 -11.4476 -11.4331 -11.4331 -10.7719 -10.7719 -10.7454 -10.7454 -10.3415 -10.3415 -10.3299 -10.3299 -10.2928 -10.2928 -10.2654 -10.2654 -9.7047 -9.7047 -9.6812 -9.6812 -9.6294 -9.6294 -9.5717 -9.5717 -7.1270 -7.1270 -6.8766 -6.8766 -5.8364 -5.8364 -5.6124 -5.6124 -5.5135 -5.5135 -5.5024 -5.5024 -5.4333 -5.4333 -5.3325 -5.3325 -0.5597 -0.5597 -0.5437 -0.5437 1.7314 1.7314 1.8904 1.8904 2.0660 2.0660 2.2220 2.2220 2.4269 2.4269 2.6922 2.6922 3.0709 3.0709 3.6432 3.6432 3.7643 3.7643 3.8654 3.8654 3.9813 3.9813 3.9972 3.9972 4.3774 4.3774 4.4061 4.4061 4.6250 4.6250 4.7335 4.7335 5.0815 5.0815 5.1143 5.1143 5.1945 5.1945 5.3779 5.3779 5.4354 5.4354 5.7536 5.7536 8.9442 8.9442 9.0765 9.0765 9.5347 9.5347 9.5655 9.5655 9.6891 9.6891 9.7805 9.7805 10.2815 10.2815 10.4125 10.4125 10.7613 10.7613 10.9344 10.9345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532-0.3668 ( 11336 PWs) bands (ev): -28.6194 -28.6194 -28.6177 -28.6177 -27.8535 -27.8535 -27.8477 -27.8477 -11.4477 -11.4477 -11.4335 -11.4335 -10.7721 -10.7721 -10.7467 -10.7467 -10.3419 -10.3419 -10.3298 -10.3298 -10.2931 -10.2931 -10.2664 -10.2664 -9.7050 -9.7050 -9.6827 -9.6827 -9.6293 -9.6293 -9.5713 -9.5713 -7.0474 -7.0474 -6.9070 -6.9070 -5.7740 -5.7740 -5.6874 -5.6874 -5.5121 -5.5121 -5.4995 -5.4995 -5.4342 -5.4342 -5.4016 -5.4016 -0.7019 -0.7019 -0.4325 -0.4325 1.7717 1.7717 2.0171 2.0171 2.1114 2.1114 2.3483 2.3483 2.3856 2.3856 2.8271 2.8271 3.2162 3.2162 3.5521 3.5521 3.7536 3.7536 3.7902 3.7902 3.9412 3.9412 4.1621 4.1621 4.2831 4.2831 4.4466 4.4466 4.5406 4.5406 4.6574 4.6574 4.7915 4.7915 4.9284 4.9284 5.1821 5.1821 5.3948 5.3948 5.4745 5.4745 5.6864 5.6864 8.8808 8.8808 9.0446 9.0446 9.2151 9.2151 9.5632 9.5632 9.8622 9.8622 10.0665 10.0665 10.0801 10.0801 10.3624 10.3624 10.7283 10.7283 10.8434 10.8434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5064 0.1681 ( 11318 PWs) bands (ev): -28.6189 -28.6189 -28.6183 -28.6183 -27.8533 -27.8533 -27.8478 -27.8478 -11.4442 -11.4442 -11.4414 -11.4414 -10.7777 -10.7777 -10.7620 -10.7620 -10.3348 -10.3348 -10.3296 -10.3296 -10.2879 -10.2879 -10.2768 -10.2768 -9.7015 -9.7015 -9.6823 -9.6823 -9.6192 -9.6192 -9.5763 -9.5763 -6.9499 -6.9499 -6.8998 -6.8998 -5.7919 -5.7919 -5.7375 -5.7375 -5.5246 -5.5246 -5.5073 -5.5073 -5.4426 -5.4426 -5.3920 -5.3920 -0.6348 -0.6348 -0.4892 -0.4892 1.7249 1.7249 1.9001 1.9001 2.1453 2.1453 2.2142 2.2142 2.4355 2.4355 2.7734 2.7734 3.1580 3.1580 3.5903 3.5903 3.6776 3.6776 4.0549 4.0549 4.0931 4.0931 4.2765 4.2765 4.3605 4.3605 4.4846 4.4846 4.6509 4.6509 4.6930 4.6930 4.7584 4.7584 4.8919 4.8919 5.2437 5.2437 5.2855 5.2855 5.5829 5.5829 5.5887 5.5887 8.4832 8.4832 8.6160 8.6160 8.9326 8.9326 9.3697 9.3697 9.6944 9.6944 9.8162 9.8162 9.8776 9.8776 10.0410 10.0410 10.5482 10.5482 10.9793 10.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5064 0.4508 ( 11343 PWs) bands (ev): -28.6189 -28.6189 -28.6183 -28.6183 -27.8533 -27.8533 -27.8479 -27.8479 -11.4430 -11.4430 -11.4384 -11.4384 -10.7713 -10.7713 -10.7530 -10.7530 -10.3359 -10.3359 -10.3332 -10.3332 -10.2886 -10.2886 -10.2742 -10.2742 -9.7053 -9.7053 -9.6964 -9.6964 -9.6269 -9.6269 -9.5789 -9.5789 -6.9730 -6.9730 -6.8958 -6.8958 -5.8684 -5.8684 -5.6605 -5.6605 -5.5246 -5.5246 -5.5115 -5.5115 -5.4360 -5.4360 -5.3430 -5.3430 -0.5996 -0.5996 -0.4301 -0.4301 1.7940 1.7940 1.9191 1.9191 1.9817 1.9817 2.1853 2.1853 2.2898 2.2898 2.6425 2.6425 3.2770 3.2770 3.4992 3.4992 3.7898 3.7898 3.8069 3.8069 3.8890 3.8890 4.1836 4.1836 4.4436 4.4436 4.5175 4.5175 4.6811 4.6811 4.7224 4.7224 4.9174 4.9174 5.0784 5.0784 5.2008 5.2008 5.3295 5.3295 5.5237 5.5237 5.6863 5.6863 8.8153 8.8153 9.0913 9.0913 9.1901 9.1901 9.5554 9.5554 9.5603 9.5603 10.1400 10.1400 10.1924 10.1924 10.4352 10.4352 10.5534 10.5534 10.6143 10.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 11334 PWs) bands (ev): -28.6194 -28.6194 -28.6177 -28.6177 -27.8528 -27.8528 -27.8484 -27.8484 -11.4491 -11.4491 -11.4358 -11.4358 -10.7744 -10.7744 -10.7522 -10.7522 -10.3403 -10.3403 -10.3238 -10.3238 -10.2944 -10.2944 -10.2702 -10.2702 -9.6881 -9.6881 -9.6532 -9.6532 -9.6267 -9.6267 -9.5767 -9.5767 -7.1985 -7.1985 -6.8457 -6.8457 -5.8058 -5.8058 -5.6480 -5.6480 -5.5867 -5.5867 -5.5303 -5.5303 -5.3701 -5.3701 -5.3285 -5.3285 -0.5889 -0.5889 -0.3487 -0.3487 1.7422 1.7422 2.0390 2.0390 2.2172 2.2172 2.2485 2.2485 2.5034 2.5034 2.5198 2.5198 3.1772 3.1772 3.4404 3.4404 3.5598 3.5598 3.9518 3.9518 4.0906 4.0906 4.1262 4.1262 4.4148 4.4148 4.4547 4.4547 4.5786 4.5786 4.7454 4.7454 4.8541 4.8541 4.9376 4.9376 5.1065 5.1065 5.1836 5.1836 5.2939 5.2939 5.4238 5.4238 8.9043 8.9043 9.0942 9.0942 9.7133 9.7133 9.9157 9.9157 9.9258 9.9258 10.0944 10.0944 10.1620 10.1620 10.3739 10.3739 10.5513 10.5513 10.7866 10.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2827 ( 11314 PWs) bands (ev): -28.6194 -28.6194 -28.6177 -28.6177 -27.8528 -27.8528 -27.8484 -27.8484 -11.4478 -11.4478 -11.4338 -11.4338 -10.7679 -10.7679 -10.7454 -10.7454 -10.3420 -10.3420 -10.3286 -10.3286 -10.2950 -10.2950 -10.2696 -10.2696 -9.6964 -9.6964 -9.6640 -9.6640 -9.6353 -9.6353 -9.5782 -9.5782 -7.0934 -7.0934 -6.8909 -6.8909 -5.7577 -5.7577 -5.6490 -5.6490 -5.6175 -5.6175 -5.5681 -5.5681 -5.3949 -5.3949 -5.3624 -5.3624 -0.5115 -0.5115 -0.3741 -0.3741 1.8709 1.8709 2.0688 2.0688 2.2241 2.2241 2.2429 2.2429 2.5283 2.5283 2.6625 2.6625 3.2828 3.2828 3.5325 3.5325 3.5867 3.5867 3.8057 3.8057 3.9338 3.9338 4.0625 4.0625 4.3788 4.3788 4.4260 4.4260 4.5385 4.5385 4.6313 4.6313 4.7789 4.7789 4.8529 4.8529 4.9562 4.9562 5.0966 5.0966 5.2566 5.2566 5.4439 5.4439 9.0492 9.0492 9.1686 9.1686 9.6692 9.6692 9.9279 9.9279 10.0952 10.0952 10.2667 10.2667 10.4443 10.4443 10.5392 10.5392 10.7767 10.7767 10.8328 10.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2532-0.0840 ( 11346 PWs) bands (ev): -28.6192 -28.6192 -28.6180 -28.6180 -27.8526 -27.8526 -27.8485 -27.8485 -11.4478 -11.4478 -11.4383 -11.4383 -10.7764 -10.7764 -10.7584 -10.7584 -10.3402 -10.3402 -10.3257 -10.3257 -10.2921 -10.2921 -10.2728 -10.2728 -9.7024 -9.7024 -9.6645 -9.6645 -9.6210 -9.6210 -9.5753 -9.5753 -7.0795 -7.0795 -6.8195 -6.8195 -5.8139 -5.8139 -5.6528 -5.6528 -5.6005 -5.6005 -5.5406 -5.5406 -5.4456 -5.4456 -5.3594 -5.3594 -0.5323 -0.5323 -0.3109 -0.3109 1.7358 1.7358 2.0274 2.0274 2.2020 2.2020 2.2291 2.2291 2.3769 2.3769 2.7141 2.7141 3.1399 3.1399 3.5075 3.5075 3.5701 3.5701 4.0057 4.0057 4.0784 4.0784 4.2963 4.2963 4.3543 4.3543 4.4470 4.4470 4.5677 4.5677 4.6557 4.6557 4.7082 4.7082 4.9242 4.9242 5.0471 5.0471 5.0992 5.0992 5.2692 5.2692 5.4668 5.4668 8.7290 8.7290 9.1259 9.1259 9.2161 9.2161 9.6035 9.6035 9.8014 9.8014 10.1766 10.1766 10.2770 10.2770 10.3157 10.3157 10.5266 10.5266 10.9563 10.9565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2532 0.1987 ( 11327 PWs) bands (ev): -28.6192 -28.6192 -28.6180 -28.6180 -27.8527 -27.8527 -27.8485 -27.8485 -11.4462 -11.4462 -11.4358 -11.4358 -10.7688 -10.7688 -10.7499 -10.7499 -10.3441 -10.3441 -10.3294 -10.3294 -10.2913 -10.2913 -10.2705 -10.2705 -9.7114 -9.7114 -9.6731 -9.6731 -9.6293 -9.6293 -9.5789 -9.5789 -7.0464 -7.0464 -6.8589 -6.8589 -5.8346 -5.8346 -5.6378 -5.6378 -5.5876 -5.5876 -5.5599 -5.5599 -5.4317 -5.4317 -5.3282 -5.3282 -0.3965 -0.3965 -0.3883 -0.3883 1.7879 1.7879 1.9732 1.9732 2.0655 2.0655 2.1442 2.1442 2.5373 2.5373 2.6014 2.6014 3.1886 3.1886 3.5658 3.5658 3.6665 3.6665 3.8744 3.8744 3.9224 3.9224 4.1315 4.1315 4.4437 4.4437 4.4647 4.4647 4.5282 4.5282 4.6115 4.6115 4.8236 4.8236 4.8620 4.8620 5.0917 5.0917 5.1470 5.1470 5.2662 5.2662 5.4531 5.4531 9.0891 9.0891 9.3904 9.3904 9.6485 9.6485 9.7552 9.7552 9.8400 9.8400 10.0947 10.0947 10.4876 10.4876 10.5666 10.5666 10.7720 10.7721 10.8196 10.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2532-0.3668 ( 11333 PWs) bands (ev): -28.6192 -28.6192 -28.6180 -28.6180 -27.8527 -27.8527 -27.8485 -27.8485 -11.4464 -11.4464 -11.4363 -11.4363 -10.7698 -10.7698 -10.7512 -10.7512 -10.3424 -10.3424 -10.3303 -10.3303 -10.2923 -10.2923 -10.2714 -10.2714 -9.7113 -9.7113 -9.6731 -9.6731 -9.6293 -9.6293 -9.5782 -9.5782 -6.9785 -6.9785 -6.8756 -6.8756 -5.7514 -5.7514 -5.6898 -5.6898 -5.6116 -5.6116 -5.5755 -5.5755 -5.4608 -5.4608 -5.3779 -5.3779 -0.5001 -0.5001 -0.2808 -0.2808 1.8754 1.8754 1.9929 1.9929 2.1385 2.1385 2.2697 2.2697 2.4396 2.4396 2.8107 2.8107 3.2249 3.2249 3.5166 3.5166 3.6358 3.6358 3.7947 3.7947 3.8608 3.8608 4.1215 4.1215 4.3928 4.3928 4.4303 4.4303 4.4806 4.4806 4.6626 4.6626 4.8520 4.8520 4.8668 4.8668 4.9222 4.9222 5.0971 5.0971 5.2207 5.2207 5.4267 5.4267 9.0617 9.0617 9.2013 9.2013 9.3250 9.3250 9.6525 9.6525 9.9026 9.9026 10.1441 10.1441 10.3210 10.3210 10.5741 10.5741 10.6384 10.6384 10.8823 10.8823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5064 0.1681 ( 11342 PWs) bands (ev): -28.6188 -28.6188 -28.6184 -28.6184 -27.8525 -27.8525 -27.8486 -27.8486 -11.4447 -11.4447 -11.4426 -11.4426 -10.7774 -10.7774 -10.7658 -10.7658 -10.3386 -10.3386 -10.3291 -10.3291 -10.2896 -10.2896 -10.2754 -10.2754 -9.7144 -9.7144 -9.6754 -9.6754 -9.6172 -9.6172 -9.5738 -9.5738 -6.8871 -6.8871 -6.8570 -6.8570 -5.8155 -5.8155 -5.7098 -5.7098 -5.5857 -5.5857 -5.5633 -5.5633 -5.4929 -5.4929 -5.3986 -5.3986 -0.4466 -0.4466 -0.3092 -0.3092 1.7541 1.7541 1.9250 1.9250 2.2124 2.2124 2.2782 2.2782 2.3096 2.3096 2.8579 2.8579 3.3174 3.3174 3.4303 3.4303 3.5389 3.5389 3.8327 3.8327 4.0404 4.0404 4.3639 4.3639 4.4131 4.4131 4.4251 4.4251 4.5493 4.5493 4.6986 4.6986 4.7309 4.7309 4.9530 4.9530 4.9933 4.9933 5.0314 5.0314 5.2372 5.2372 5.3796 5.3796 8.5526 8.5526 8.8866 8.8866 8.9966 8.9966 9.5228 9.5228 9.7097 9.7097 9.8941 9.8942 10.0246 10.0246 10.4961 10.4961 10.8536 10.8536 11.0400 11.0400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5064 0.4508 ( 11341 PWs) bands (ev): -28.6188 -28.6188 -28.6183 -28.6183 -27.8525 -27.8525 -27.8487 -27.8487 -11.4432 -11.4432 -11.4399 -11.4399 -10.7700 -10.7700 -10.7565 -10.7565 -10.3431 -10.3431 -10.3330 -10.3330 -10.2878 -10.2878 -10.2726 -10.2726 -9.7236 -9.7236 -9.6830 -9.6830 -9.6257 -9.6257 -9.5779 -9.5779 -6.9155 -6.9155 -6.8542 -6.8542 -5.8489 -5.8489 -5.6607 -5.6607 -5.5894 -5.5894 -5.5752 -5.5752 -5.4741 -5.4741 -5.3544 -5.3544 -0.4150 -0.4150 -0.2644 -0.2644 1.8277 1.8277 1.9010 1.9010 2.0083 2.0083 2.1146 2.1146 2.4332 2.4332 2.6889 2.6889 3.2909 3.2909 3.4044 3.4044 3.7328 3.7328 3.8337 3.8337 3.9187 3.9187 4.1731 4.1731 4.4075 4.4075 4.4971 4.4971 4.5801 4.5801 4.7085 4.7085 4.7910 4.7910 4.8961 4.8961 5.0375 5.0375 5.1039 5.1039 5.2246 5.2246 5.4445 5.4445 9.1754 9.1754 9.1831 9.1831 9.3527 9.3527 9.5876 9.5876 9.8145 9.8145 10.1377 10.1377 10.3663 10.3663 10.5533 10.5533 10.5907 10.5907 10.7824 10.7824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 11306 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4429 -11.4429 -11.4429 -11.4429 -10.7639 -10.7639 -10.7639 -10.7639 -10.3299 -10.3299 -10.3299 -10.3299 -10.2875 -10.2875 -10.2875 -10.2875 -9.6703 -9.6703 -9.6703 -9.6703 -9.6071 -9.6071 -9.6071 -9.6071 -6.9755 -6.9755 -6.9755 -6.9755 -5.7850 -5.7850 -5.7850 -5.7850 -5.5834 -5.5834 -5.5834 -5.5834 -5.3326 -5.3326 -5.3326 -5.3326 -0.3257 -0.3257 -0.3257 -0.3257 2.0364 2.0364 2.0364 2.0364 2.1330 2.1330 2.1330 2.1330 2.5783 2.5783 2.5783 2.5783 3.3833 3.3833 3.3833 3.3833 3.6819 3.6819 3.6819 3.6819 4.0234 4.0234 4.0234 4.0234 4.2309 4.2309 4.2309 4.2309 4.6728 4.6728 4.6728 4.6728 4.7217 4.7217 4.7217 4.7217 4.9732 4.9732 4.9732 4.9732 5.3182 5.3182 5.3182 5.3182 9.1236 9.1236 9.1236 9.1236 9.8964 9.8964 9.8964 9.8964 10.0544 10.0544 10.0544 10.0544 10.4845 10.4845 10.4845 10.4845 10.7045 10.7045 10.7045 10.7045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2827 ( 11322 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4417 -11.4417 -11.4411 -11.4411 -10.7586 -10.7586 -10.7561 -10.7561 -10.3349 -10.3349 -10.3324 -10.3324 -10.2871 -10.2871 -10.2869 -10.2869 -9.6791 -9.6791 -9.6782 -9.6782 -9.6124 -9.6124 -9.6110 -9.6110 -6.9380 -6.9380 -6.9374 -6.9374 -5.7710 -5.7710 -5.7616 -5.7616 -5.6253 -5.6253 -5.6145 -5.6145 -5.3658 -5.3658 -5.3657 -5.3657 -0.2778 -0.2778 -0.2737 -0.2737 2.0783 2.0783 2.0830 2.0830 2.2019 2.2019 2.2021 2.2021 2.5783 2.5783 2.5784 2.5784 3.4456 3.4456 3.4526 3.4526 3.6443 3.6443 3.6473 3.6473 3.9690 3.9690 3.9774 3.9774 4.0928 4.0928 4.0934 4.0934 4.5565 4.5565 4.5703 4.5703 4.6813 4.6813 4.7025 4.7025 5.0312 5.0312 5.0409 5.0409 5.2515 5.2515 5.2582 5.2582 9.1983 9.1983 9.2053 9.2053 9.8230 9.8230 9.8259 9.8259 10.4295 10.4295 10.4300 10.4300 10.5493 10.5493 10.5552 10.5552 10.6647 10.6647 10.6655 10.6655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2532-0.0840 ( 11358 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4442 -11.4442 -11.4432 -11.4432 -10.7701 -10.7701 -10.7671 -10.7671 -10.3381 -10.3381 -10.3275 -10.3275 -10.2902 -10.2902 -10.2796 -10.2796 -9.6893 -9.6893 -9.6881 -9.6881 -9.5987 -9.5987 -9.5928 -9.5928 -6.9026 -6.9026 -6.8925 -6.8925 -5.7904 -5.7904 -5.7890 -5.7890 -5.6041 -5.6041 -5.5987 -5.5987 -5.3944 -5.3944 -5.3896 -5.3896 -0.2604 -0.2604 -0.2584 -0.2584 1.9388 1.9388 1.9407 1.9407 2.2357 2.2357 2.2412 2.2412 2.5996 2.5996 2.6002 2.6002 3.3644 3.3644 3.3747 3.3747 3.5887 3.5887 3.5888 3.5888 4.0149 4.0149 4.0263 4.0263 4.2661 4.2661 4.2755 4.2755 4.5368 4.5368 4.5487 4.5487 4.7506 4.7506 4.7683 4.7683 5.0512 5.0512 5.0664 5.0664 5.2812 5.2812 5.2886 5.2886 8.9574 8.9574 8.9574 8.9574 9.6340 9.6340 9.6352 9.6352 9.9349 9.9349 9.9407 9.9407 10.4458 10.4458 10.4461 10.4461 10.8552 10.8552 10.8577 10.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2532 0.1987 ( 11348 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4419 -11.4419 -11.4415 -11.4415 -10.7603 -10.7603 -10.7599 -10.7599 -10.3451 -10.3451 -10.3311 -10.3311 -10.2882 -10.2882 -10.2765 -10.2765 -9.6981 -9.6981 -9.6963 -9.6963 -9.6054 -9.6054 -9.5986 -9.5986 -6.9046 -6.9046 -6.8935 -6.8935 -5.7979 -5.7979 -5.7921 -5.7921 -5.6071 -5.6071 -5.5958 -5.5958 -5.3731 -5.3731 -5.3680 -5.3680 -0.2333 -0.2333 -0.2305 -0.2305 1.8816 1.8816 1.8820 1.8820 2.2540 2.2540 2.2552 2.2552 2.5389 2.5389 2.5406 2.5406 3.3588 3.3588 3.3659 3.3659 3.7388 3.7388 3.7452 3.7452 3.9893 3.9893 3.9939 3.9939 4.1187 4.1187 4.1269 4.1269 4.5086 4.5086 4.5181 4.5181 4.8525 4.8525 4.8766 4.8766 5.0225 5.0225 5.0288 5.0288 5.2180 5.2180 5.2229 5.2229 9.3575 9.3575 9.3648 9.3648 9.9587 9.9587 9.9607 9.9607 10.1858 10.1858 10.1909 10.1909 10.4384 10.4384 10.4390 10.4390 10.7899 10.7899 10.7909 10.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2532-0.3668 ( 11326 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4430 -11.4430 -11.4413 -11.4413 -10.7646 -10.7646 -10.7587 -10.7587 -10.3418 -10.3418 -10.3321 -10.3321 -10.2903 -10.2903 -10.2771 -10.2771 -9.6976 -9.6976 -9.6952 -9.6952 -9.6042 -9.6042 -9.5985 -9.5985 -6.8757 -6.8757 -6.8659 -6.8659 -5.7397 -5.7397 -5.7374 -5.7374 -5.6683 -5.6683 -5.6608 -5.6608 -5.4148 -5.4148 -5.4119 -5.4119 -0.2116 -0.2116 -0.2078 -0.2078 1.9938 1.9938 1.9977 1.9977 2.2131 2.2131 2.2186 2.2186 2.6259 2.6259 2.6337 2.6337 3.3273 3.3273 3.3414 3.3414 3.6251 3.6251 3.6351 3.6351 3.9703 3.9703 3.9781 3.9781 4.1361 4.1361 4.1386 4.1386 4.5523 4.5523 4.5659 4.5659 4.7553 4.7553 4.7616 4.7616 5.0562 5.0562 5.0663 5.0663 5.1923 5.1923 5.1942 5.1942 9.1820 9.1820 9.1938 9.1938 9.7269 9.7269 9.7327 9.7327 9.8598 9.8598 9.8626 9.8626 10.6057 10.6057 10.6064 10.6064 10.9904 10.9905 10.9980 10.9981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5064 0.1681 ( 11340 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4445 -11.4445 -11.4445 -11.4445 -10.7734 -10.7734 -10.7734 -10.7734 -10.3365 -10.3365 -10.3365 -10.3365 -10.2815 -10.2815 -10.2815 -10.2815 -9.7031 -9.7031 -9.7031 -9.7031 -9.5881 -9.5881 -9.5881 -9.5881 -6.8117 -6.8117 -6.8117 -6.8117 -5.7999 -5.7999 -5.7999 -5.7999 -5.6274 -5.6274 -5.6274 -5.6274 -5.4457 -5.4457 -5.4457 -5.4457 -0.1911 -0.1911 -0.1911 -0.1911 1.9849 1.9849 1.9849 1.9849 2.0931 2.0931 2.0931 2.0931 2.7474 2.7474 2.7474 2.7474 3.3432 3.3432 3.3432 3.3432 3.4584 3.4584 3.4584 3.4584 4.0291 4.0291 4.0291 4.0291 4.4181 4.4181 4.4181 4.4181 4.5490 4.5490 4.5490 4.5490 4.7001 4.7001 4.7001 4.7001 5.0793 5.0793 5.0793 5.0793 5.1692 5.1692 5.1692 5.1692 8.6883 8.6883 8.6883 8.6883 9.5496 9.5496 9.5496 9.5496 9.9183 9.9183 9.9183 9.9183 10.4657 10.4657 10.4657 10.4657 11.0648 11.0648 11.0648 11.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5064 0.4508 ( 11336 PWs) bands (ev): -28.6186 -28.6186 -28.6186 -28.6186 -27.8506 -27.8506 -27.8506 -27.8506 -11.4427 -11.4427 -11.4421 -11.4421 -10.7658 -10.7658 -10.7629 -10.7629 -10.3434 -10.3434 -10.3412 -10.3412 -10.2788 -10.2788 -10.2776 -10.2776 -9.7122 -9.7122 -9.7112 -9.7112 -9.5947 -9.5947 -9.5945 -9.5945 -6.8301 -6.8301 -6.8289 -6.8289 -5.7832 -5.7832 -5.7802 -5.7802 -5.6417 -5.6417 -5.6368 -5.6368 -5.4151 -5.4151 -5.4116 -5.4116 -0.1651 -0.1651 -0.1626 -0.1626 1.8457 1.8457 1.8466 1.8466 2.2279 2.2279 2.2317 2.2317 2.5400 2.5400 2.5448 2.5448 3.2738 3.2738 3.2786 3.2786 3.7635 3.7635 3.7651 3.7651 3.9943 3.9943 3.9954 3.9954 4.1308 4.1308 4.1371 4.1371 4.6494 4.6494 4.6546 4.6546 4.8207 4.8207 4.8314 4.8314 5.0083 5.0083 5.0225 5.0225 5.1448 5.1448 5.1514 5.1514 9.2630 9.2630 9.2750 9.2750 9.7757 9.7757 9.7820 9.7820 10.1138 10.1138 10.1180 10.1180 10.4303 10.4303 10.4314 10.4314 10.8312 10.8313 10.8338 10.8338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1246 ev ! total energy = -472.74043690 Ry Harris-Foulkes estimate = -472.74043691 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.21956011 Ry hartree contribution = 69.00206165 Ry xc contribution = -127.15356730 Ry ewald contribution = -351.36937114 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sr2SiS4.save init_run : 5.45s CPU 5.61s WALL ( 1 calls) electrons : 178.53s CPU 179.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 4.73s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 153.53s CPU 154.61s WALL ( 11 calls) sum_band : 22.57s CPU 22.77s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 2.38s CPU 2.43s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 483 calls) cegterg : 148.20s CPU 149.21s WALL ( 231 calls) Called by sum_band: sum_band:bec : 3.85s CPU 3.87s WALL ( 231 calls) addusdens : 1.29s CPU 1.31s WALL ( 11 calls) Called by *egterg: h_psi : 87.17s CPU 88.14s WALL ( 1185 calls) s_psi : 8.38s CPU 8.38s WALL ( 1185 calls) g_psi : 0.11s CPU 0.09s WALL ( 933 calls) cdiaghg : 43.60s CPU 43.72s WALL ( 1143 calls) cegterg:over : 5.54s CPU 5.57s WALL ( 933 calls) cegterg:upda : 3.44s CPU 3.39s WALL ( 933 calls) cegterg:last : 1.22s CPU 1.22s WALL ( 231 calls) cdiaghg:chol : 1.50s CPU 1.54s WALL ( 1143 calls) cdiaghg:inve : 1.25s CPU 1.20s WALL ( 1143 calls) cdiaghg:para : 2.74s CPU 2.76s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 69.33s CPU 70.30s WALL ( 1185 calls) h_psi:vnl : 17.71s CPU 17.69s WALL ( 1185 calls) add_vuspsi : 9.44s CPU 9.43s WALL ( 1185 calls) General routines calbec : 11.24s CPU 11.22s WALL ( 1416 calls) fft : 0.30s CPU 0.32s WALL ( 335 calls) ffts : 0.05s CPU 0.04s WALL ( 88 calls) fftw : 80.33s CPU 81.32s WALL ( 352804 calls) interpolate : 0.12s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 61.26s CPU 61.95s WALL ( 353227 calls) PWSCF : 3m14.90s CPU 3m20.30s WALL This run was terminated on: 9:27:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=