Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 24 7 2579 1129 172 Max 44 25 8 2587 1149 176 Sum 3129 1799 517 185917 82009 12533 bravais-lattice index = 14 lattice parameter (alat) = 11.0326 a.u. unit-cell volume = 1886.4786 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.032598 celldm(2)= 0.995495 celldm(3)= 1.725831 celldm(4)= 0.575679 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 0.995495 0.000000 ) a(3) = ( 0.000000 0.993525 1.411170 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.004525 -0.707229 ) b(3) = ( 0.000000 0.000000 0.708632 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4967624 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7055849 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4967624 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7055849 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2362106), wk = 0.0333333 k( 3) = ( 0.0000000 0.2009050 -0.1414459), wk = 0.0333333 k( 4) = ( 0.0000000 0.2009050 0.0947648), wk = 0.0333333 k( 5) = ( 0.0000000 0.2009050 -0.3776565), wk = 0.0333333 k( 6) = ( 0.0000000 0.4018101 -0.2828917), wk = 0.0333333 k( 7) = ( 0.0000000 0.4018101 -0.0466811), wk = 0.0333333 k( 8) = ( 0.0000000 0.4018101 -0.5191024), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2362106), wk = 0.0666667 k( 11) = ( 0.2500000 0.2009050 -0.1414459), wk = 0.0666667 k( 12) = ( 0.2500000 0.2009050 0.0947648), wk = 0.0666667 k( 13) = ( 0.2500000 0.2009050 -0.3776565), wk = 0.0666667 k( 14) = ( 0.2500000 0.4018101 -0.2828917), wk = 0.0666667 k( 15) = ( 0.2500000 0.4018101 -0.0466811), wk = 0.0666667 k( 16) = ( 0.2500000 0.4018101 -0.5191024), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2362106), wk = 0.0333333 k( 19) = ( -0.5000000 0.2009050 -0.1414459), wk = 0.0333333 k( 20) = ( -0.5000000 0.2009050 0.0947648), wk = 0.0333333 k( 21) = ( -0.5000000 0.2009050 -0.3776565), wk = 0.0333333 k( 22) = ( -0.5000000 0.4018101 -0.2828917), wk = 0.0333333 k( 23) = ( -0.5000000 0.4018101 -0.0466811), wk = 0.0333333 k( 24) = ( -0.5000000 0.4018101 -0.5191024), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 185917 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 82009 G-vectors FFT dimensions: ( 50, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 288, 172) NL pseudopotentials 0.97 Mb ( 144, 440) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2580) G-vector shells 0.02 Mb ( 2493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 288, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.31 Mb ( 440, 2, 172) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.96028, renormalised to 144.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 36.6 secs total energy = -874.99868581 Ry Harris-Foulkes estimate = -879.92498085 Ry estimated scf accuracy < 6.52511005 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.0 total cpu time spent up to now is 66.8 secs total energy = -876.47466043 Ry Harris-Foulkes estimate = -881.57542280 Ry estimated scf accuracy < 11.68830205 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.3 total cpu time spent up to now is 94.0 secs total energy = -878.66102169 Ry Harris-Foulkes estimate = -878.69746193 Ry estimated scf accuracy < 0.08513545 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 7.8 negative rho (up, down): 2.720E-03 0.000E+00 total cpu time spent up to now is 131.6 secs total energy = -878.71760490 Ry Harris-Foulkes estimate = -878.71988894 Ry estimated scf accuracy < 0.01842546 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 4.1 negative rho (up, down): 2.491E-02 0.000E+00 total cpu time spent up to now is 160.0 secs total energy = -878.73570870 Ry Harris-Foulkes estimate = -878.72969902 Ry estimated scf accuracy < 0.01734895 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.0 negative rho (up, down): 1.575E-03 0.000E+00 total cpu time spent up to now is 182.6 secs total energy = -878.70769808 Ry Harris-Foulkes estimate = -878.74735260 Ry estimated scf accuracy < 0.02082329 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.0 negative rho (up, down): 5.224E-06 0.000E+00 total cpu time spent up to now is 204.0 secs total energy = -878.71272160 Ry Harris-Foulkes estimate = -878.72293396 Ry estimated scf accuracy < 0.00407328 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 3.0 negative rho (up, down): 9.080E-05 0.000E+00 total cpu time spent up to now is 226.0 secs total energy = -878.71817597 Ry Harris-Foulkes estimate = -878.71774229 Ry estimated scf accuracy < 0.00042919 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.5 total cpu time spent up to now is 246.2 secs total energy = -878.71702041 Ry Harris-Foulkes estimate = -878.71849814 Ry estimated scf accuracy < 0.00046749 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.9 total cpu time spent up to now is 268.2 secs total energy = -878.71754070 Ry Harris-Foulkes estimate = -878.71775989 Ry estimated scf accuracy < 0.00018521 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.8 total cpu time spent up to now is 288.6 secs total energy = -878.71753784 Ry Harris-Foulkes estimate = -878.71763643 Ry estimated scf accuracy < 0.00008486 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 2.9 total cpu time spent up to now is 309.8 secs total energy = -878.71755198 Ry Harris-Foulkes estimate = -878.71764102 Ry estimated scf accuracy < 0.00007264 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 328.5 secs total energy = -878.71745104 Ry Harris-Foulkes estimate = -878.71758328 Ry estimated scf accuracy < 0.00005170 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 349.9 secs total energy = -878.71744863 Ry Harris-Foulkes estimate = -878.71751360 Ry estimated scf accuracy < 0.00001767 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 371.8 secs total energy = -878.71749203 Ry Harris-Foulkes estimate = -878.71748643 Ry estimated scf accuracy < 0.00000275 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.2 total cpu time spent up to now is 391.7 secs total energy = -878.71748300 Ry Harris-Foulkes estimate = -878.71749461 Ry estimated scf accuracy < 0.00000446 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.9 total cpu time spent up to now is 413.0 secs total energy = -878.71747818 Ry Harris-Foulkes estimate = -878.71748721 Ry estimated scf accuracy < 0.00000180 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 435.6 secs total energy = -878.71748404 Ry Harris-Foulkes estimate = -878.71748367 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 459.3 secs total energy = -878.71748424 Ry Harris-Foulkes estimate = -878.71748425 Ry estimated scf accuracy < 0.00000014 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 480.2 secs total energy = -878.71748419 Ry Harris-Foulkes estimate = -878.71748428 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 501.8 secs total energy = -878.71748409 Ry Harris-Foulkes estimate = -878.71748433 Ry estimated scf accuracy < 0.00000018 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 521.2 secs total energy = -878.71748369 Ry Harris-Foulkes estimate = -878.71748417 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 543.4 secs total energy = -878.71748399 Ry Harris-Foulkes estimate = -878.71748396 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 563.0 secs total energy = -878.71748395 Ry Harris-Foulkes estimate = -878.71748401 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.8 total cpu time spent up to now is 584.1 secs total energy = -878.71748401 Ry Harris-Foulkes estimate = -878.71748399 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 601.6 secs total energy = -878.71748383 Ry Harris-Foulkes estimate = -878.71748401 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 624.0 secs total energy = -878.71748394 Ry Harris-Foulkes estimate = -878.71748393 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 642.4 secs total energy = -878.71748394 Ry Harris-Foulkes estimate = -878.71748394 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.4 total cpu time spent up to now is 662.3 secs total energy = -878.71748395 Ry Harris-Foulkes estimate = -878.71748395 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 684.4 secs total energy = -878.71748397 Ry Harris-Foulkes estimate = -878.71748396 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 702.8 secs total energy = -878.71748389 Ry Harris-Foulkes estimate = -878.71748398 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 725.9 secs total energy = -878.71748396 Ry Harris-Foulkes estimate = -878.71748397 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.1 total cpu time spent up to now is 745.5 secs total energy = -878.71748398 Ry Harris-Foulkes estimate = -878.71748397 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 764.3 secs total energy = -878.71748387 Ry Harris-Foulkes estimate = -878.71748398 Ry estimated scf accuracy < 0.00000003 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 786.9 secs total energy = -878.71748392 Ry Harris-Foulkes estimate = -878.71748393 Ry estimated scf accuracy < 0.00000001 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 808.7 secs total energy = -878.71748392 Ry Harris-Foulkes estimate = -878.71748395 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 832.1 secs total energy = -878.71748392 Ry Harris-Foulkes estimate = -878.71748398 Ry estimated scf accuracy < 0.00000003 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 854.0 secs total energy = -878.71748390 Ry Harris-Foulkes estimate = -878.71748394 Ry estimated scf accuracy < 0.00000002 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 878.7 secs total energy = -878.71748389 Ry Harris-Foulkes estimate = -878.71748392 Ry estimated scf accuracy < 0.00000001 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 901.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10175 PWs) bands (ev): -31.0847 -31.0847 -31.0843 -31.0843 -24.1752 -24.1752 -24.1646 -24.1646 -24.1525 -24.1525 -24.1427 -24.1427 -12.5434 -12.5434 -12.5312 -12.5312 -11.3942 -11.3942 -11.3594 -11.3594 -11.2794 -11.2794 -11.2570 -11.2570 -9.6570 -9.6570 -9.5112 -9.5112 -8.1219 -8.1219 -8.0387 -8.0387 -7.9555 -7.9555 -7.8442 -7.8442 -7.7711 -7.7711 -7.6554 -7.6554 -7.6520 -7.6520 -7.5807 -7.5807 -7.4817 -7.4817 -7.3975 -7.3975 -6.8140 -6.8140 -6.8036 -6.8036 -6.6547 -6.6547 -6.6102 -6.6102 -5.8572 -5.8572 -5.8216 -5.8216 -5.8203 -5.8203 -5.7422 -5.7422 -5.6746 -5.6746 -5.6167 -5.6167 -5.5216 -5.5216 -5.4710 -5.4710 0.7458 0.7458 0.8339 0.8339 4.4268 4.4268 4.4886 4.4886 4.6780 4.6780 4.7153 4.7153 4.7615 4.7615 4.8404 4.8404 5.0089 5.0089 5.6937 5.6937 5.7519 5.7519 5.7799 5.7799 5.8769 5.8769 6.1200 6.1200 6.2024 6.2024 6.2494 6.2494 6.5509 6.5509 6.5807 6.5807 6.6584 6.6584 6.7738 6.7738 7.0735 7.0735 7.0909 7.0909 7.1073 7.1073 7.1535 7.1535 7.4147 7.4147 7.4338 7.4338 7.4925 7.4925 7.5465 7.5465 7.5831 7.5831 7.7129 7.7129 7.7723 7.7723 7.7965 7.7965 7.9548 7.9548 8.0176 8.0176 8.0910 8.0910 8.1250 8.1250 12.2112 12.2112 12.4343 12.4343 14.0851 14.0851 14.1278 14.1278 14.2596 14.2596 14.5191 14.5191 14.5339 14.5339 14.7114 14.7114 14.7727 14.7727 14.8319 14.8319 14.8564 14.8564 15.0583 15.0583 15.2273 15.2273 15.2567 15.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2362 ( 10242 PWs) bands (ev): -31.0846 -31.0846 -31.0844 -31.0844 -24.1726 -24.1726 -24.1673 -24.1673 -24.1500 -24.1500 -24.1452 -24.1452 -12.5409 -12.5409 -12.5348 -12.5348 -11.3858 -11.3858 -11.3686 -11.3686 -11.2825 -11.2825 -11.2714 -11.2714 -9.5214 -9.5214 -9.4343 -9.4343 -8.3992 -8.3992 -8.3702 -8.3702 -7.8452 -7.8452 -7.8107 -7.8107 -7.6978 -7.6978 -7.6714 -7.6714 -7.5900 -7.5900 -7.5366 -7.5366 -7.4373 -7.4373 -7.4054 -7.4054 -6.8027 -6.8027 -6.7831 -6.7831 -6.6279 -6.6279 -6.6115 -6.6115 -5.8415 -5.8415 -5.8239 -5.8239 -5.7768 -5.7768 -5.7213 -5.7213 -5.6729 -5.6729 -5.6263 -5.6263 -5.5627 -5.5627 -5.4917 -5.4917 0.9082 0.9082 0.9511 0.9511 4.0799 4.0799 4.1245 4.1245 4.5639 4.5639 4.5932 4.5932 4.7256 4.7256 4.7594 4.7594 5.1996 5.1996 5.5781 5.5781 5.8619 5.8619 5.9049 5.9049 6.1002 6.1002 6.1076 6.1076 6.2457 6.2457 6.3092 6.3092 6.6087 6.6087 6.6382 6.6382 6.6978 6.6978 6.7836 6.7836 6.9609 6.9609 7.0637 7.0637 7.2830 7.2830 7.2996 7.2996 7.3507 7.3507 7.3867 7.3867 7.5462 7.5462 7.5894 7.5894 7.6194 7.6194 7.6372 7.6372 7.6788 7.6788 7.7197 7.7197 7.9015 7.9015 7.9612 7.9612 8.1164 8.1164 8.1387 8.1387 12.6572 12.6572 12.7523 12.7523 14.1553 14.1553 14.1969 14.1969 14.3667 14.3667 14.3901 14.3901 14.4692 14.4692 14.6640 14.6640 14.8047 14.8047 14.9143 14.9143 15.0128 15.0128 15.1064 15.1064 15.1273 15.1273 15.2759 15.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2009-0.1414 ( 10260 PWs) bands (ev): -31.0846 -31.0846 -31.0844 -31.0844 -24.1721 -24.1721 -24.1635 -24.1635 -24.1537 -24.1537 -24.1457 -24.1457 -12.5445 -12.5445 -12.5355 -12.5355 -11.4051 -11.4051 -11.3767 -11.3767 -11.2880 -11.2880 -11.2565 -11.2565 -9.4838 -9.4838 -9.4043 -9.4043 -8.3894 -8.3894 -8.2240 -8.2240 -8.0446 -8.0446 -8.0199 -8.0199 -7.8811 -7.8811 -7.8101 -7.8101 -7.5250 -7.5250 -7.4485 -7.4485 -7.3539 -7.3539 -7.1417 -7.1417 -6.8302 -6.8302 -6.7408 -6.7408 -6.6361 -6.6361 -6.5822 -6.5822 -5.8550 -5.8550 -5.8185 -5.8185 -5.7643 -5.7643 -5.7230 -5.7230 -5.6524 -5.6524 -5.5914 -5.5914 -5.5617 -5.5617 -5.4917 -5.4917 0.9561 0.9561 1.0161 1.0161 4.1482 4.1482 4.1908 4.1908 4.3532 4.3532 4.4358 4.4358 4.4761 4.4761 4.5911 4.5911 5.2668 5.2668 5.6891 5.6891 5.8264 5.8264 5.8650 5.8650 6.0362 6.0362 6.3162 6.3162 6.3330 6.3330 6.4087 6.4087 6.5381 6.5381 6.5603 6.5603 6.7373 6.7373 6.7565 6.7565 7.0505 7.0505 7.0672 7.0672 7.2301 7.2301 7.2792 7.2792 7.3257 7.3257 7.3609 7.3609 7.4573 7.4573 7.4838 7.4838 7.5746 7.5746 7.6057 7.6057 7.7109 7.7109 7.7523 7.7523 7.9757 7.9757 8.0353 8.0353 8.0825 8.0825 8.0885 8.0885 12.7221 12.7221 12.8081 12.8081 14.1523 14.1523 14.2036 14.2036 14.2433 14.2433 14.5067 14.5067 14.5524 14.5524 14.7193 14.7193 14.8325 14.8325 14.9327 14.9327 14.9922 14.9922 15.0286 15.0286 15.3085 15.3085 15.4636 15.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2009 0.0948 ( 10241 PWs) bands (ev): -31.0846 -31.0846 -31.0844 -31.0844 -24.1727 -24.1727 -24.1628 -24.1628 -24.1543 -24.1543 -24.1451 -24.1451 -12.5445 -12.5445 -12.5353 -12.5353 -11.4068 -11.4068 -11.3760 -11.3760 -11.2788 -11.2788 -11.2620 -11.2620 -9.4985 -9.4985 -9.4311 -9.4311 -8.2857 -8.2857 -8.2166 -8.2166 -8.1115 -8.1115 -8.0086 -8.0086 -7.8852 -7.8852 -7.8282 -7.8282 -7.4623 -7.4623 -7.4241 -7.4241 -7.3561 -7.3561 -7.2153 -7.2153 -6.8415 -6.8415 -6.7144 -6.7144 -6.6595 -6.6595 -6.5700 -6.5700 -5.8458 -5.8458 -5.8222 -5.8222 -5.7650 -5.7650 -5.7275 -5.7275 -5.6841 -5.6841 -5.5887 -5.5887 -5.5754 -5.5754 -5.4572 -5.4572 0.9228 0.9228 0.9795 0.9795 4.2085 4.2085 4.2368 4.2368 4.4014 4.4014 4.4399 4.4399 4.5419 4.5419 4.5698 4.5698 5.2390 5.2390 5.6651 5.6651 5.8098 5.8098 5.8702 5.8702 5.9881 5.9881 6.3291 6.3291 6.3631 6.3631 6.4915 6.4915 6.5099 6.5099 6.5871 6.5871 6.7074 6.7074 6.7778 6.7778 7.0457 7.0457 7.0613 7.0613 7.1597 7.1597 7.1721 7.1721 7.3275 7.3275 7.3462 7.3462 7.4817 7.4817 7.5234 7.5234 7.5504 7.5504 7.6043 7.6043 7.7208 7.7208 7.7778 7.7778 7.9967 7.9967 8.0305 8.0305 8.0744 8.0744 8.0832 8.0832 12.6464 12.6464 12.7204 12.7204 14.0686 14.0686 14.1038 14.1038 14.2269 14.2269 14.4860 14.4860 14.6494 14.6494 14.7514 14.7514 14.7956 14.7956 15.0363 15.0363 15.0884 15.0884 15.1286 15.1286 15.2735 15.2735 15.4783 15.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2009-0.3777 ( 10254 PWs) bands (ev): -31.0845 -31.0845 -31.0845 -31.0845 -24.1685 -24.1685 -24.1672 -24.1672 -24.1502 -24.1502 -24.1491 -24.1491 -12.5418 -12.5418 -12.5396 -12.5396 -11.4088 -11.4088 -11.3832 -11.3832 -11.2892 -11.2892 -11.2579 -11.2579 -9.3324 -9.3324 -9.3153 -9.3153 -8.5444 -8.5444 -8.4526 -8.4526 -8.0845 -8.0845 -8.0498 -8.0498 -7.8941 -7.8941 -7.8329 -7.8329 -7.4851 -7.4851 -7.3698 -7.3698 -7.2298 -7.2298 -7.1850 -7.1850 -6.8350 -6.8350 -6.7091 -6.7091 -6.6362 -6.6362 -6.5470 -6.5470 -5.8450 -5.8450 -5.8062 -5.8062 -5.7401 -5.7401 -5.7054 -5.7054 -5.6682 -5.6682 -5.6348 -5.6348 -5.5626 -5.5626 -5.4949 -5.4949 1.1130 1.1130 1.1190 1.1190 3.8867 3.8867 3.9562 3.9562 4.2777 4.2777 4.3601 4.3601 4.4138 4.4138 4.4938 4.4938 5.4878 5.4878 5.5386 5.5386 5.9229 5.9229 6.0242 6.0242 6.0888 6.0888 6.1532 6.1532 6.4693 6.4693 6.5326 6.5326 6.5779 6.5779 6.6141 6.6141 6.7264 6.7264 6.7951 6.7951 6.8470 6.8470 6.9549 6.9549 7.1789 7.1789 7.1851 7.1851 7.3457 7.3457 7.4700 7.4700 7.5332 7.5332 7.5970 7.5970 7.6202 7.6202 7.6736 7.6736 7.7619 7.7619 7.8344 7.8344 7.8829 7.8829 7.9579 7.9579 8.0768 8.0768 8.0991 8.0991 13.0985 13.0985 13.1053 13.1053 14.1294 14.1294 14.1888 14.1888 14.2948 14.2948 14.3936 14.3936 14.4336 14.4336 14.5502 14.5502 14.8550 14.8550 15.0911 15.0911 15.1708 15.1708 15.3040 15.3040 15.3761 15.3762 15.4073 15.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4018-0.2829 ( 10263 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1639 -24.1639 -24.1614 -24.1614 -24.1561 -24.1561 -24.1536 -24.1536 -12.5472 -12.5472 -12.5428 -12.5428 -11.4374 -11.4374 -11.4089 -11.4089 -11.2831 -11.2831 -11.2434 -11.2434 -9.1283 -9.1283 -9.1103 -9.1103 -8.6128 -8.6128 -8.4735 -8.4735 -8.3502 -8.3502 -8.2381 -8.2381 -8.1037 -8.1037 -8.0691 -8.0691 -7.4531 -7.4531 -7.2773 -7.2773 -7.0756 -7.0756 -6.9868 -6.9868 -6.7970 -6.7970 -6.6897 -6.6897 -6.5893 -6.5893 -6.5072 -6.5072 -5.8304 -5.8304 -5.7970 -5.7970 -5.7250 -5.7250 -5.6825 -5.6825 -5.6575 -5.6575 -5.6287 -5.6287 -5.5279 -5.5279 -5.4953 -5.4953 1.3381 1.3381 1.3580 1.3580 3.7534 3.7534 3.8089 3.8089 3.9486 3.9486 4.0343 4.0343 4.1491 4.1491 4.2330 4.2330 5.7333 5.7333 5.7593 5.7593 5.9491 5.9491 6.0412 6.0412 6.0779 6.0779 6.2719 6.2719 6.3030 6.3030 6.3634 6.3634 6.4237 6.4237 6.4983 6.4983 6.6302 6.6302 6.7013 6.7013 7.0414 7.0414 7.0773 7.0773 7.1668 7.1668 7.2309 7.2309 7.4008 7.4008 7.4866 7.4866 7.5033 7.5033 7.6098 7.6098 7.6596 7.6596 7.7018 7.7018 7.7602 7.7602 7.8792 7.8792 7.9836 7.9836 7.9919 7.9919 8.0450 8.0450 8.0539 8.0539 13.5218 13.5218 13.5667 13.5667 14.0409 14.0409 14.1450 14.1450 14.2486 14.2486 14.4169 14.4169 14.4666 14.4666 14.5183 14.5183 14.9831 14.9831 15.1076 15.1076 15.1699 15.1699 15.2582 15.2582 15.3919 15.3919 15.6321 15.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4018-0.0467 ( 10272 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1675 -24.1675 -24.1607 -24.1607 -24.1566 -24.1566 -24.1501 -24.1501 -12.5460 -12.5460 -12.5414 -12.5414 -11.4204 -11.4204 -11.4048 -11.4048 -11.2764 -11.2764 -11.2611 -11.2611 -9.3151 -9.3151 -9.3047 -9.3047 -8.4355 -8.4355 -8.3263 -8.3263 -8.2774 -8.2774 -8.1827 -8.1827 -7.9609 -7.9609 -7.9399 -7.9399 -7.5024 -7.5024 -7.3583 -7.3583 -7.1708 -7.1708 -7.0493 -7.0493 -6.7865 -6.7865 -6.6835 -6.6835 -6.6232 -6.6232 -6.5555 -6.5555 -5.8229 -5.8229 -5.8065 -5.8065 -5.7492 -5.7492 -5.7109 -5.7109 -5.6586 -5.6586 -5.6091 -5.6091 -5.5144 -5.5144 -5.4806 -5.4806 1.1560 1.1560 1.1813 1.1813 3.8626 3.8626 3.8990 3.8990 4.0540 4.0540 4.0899 4.0899 4.4985 4.4985 4.5807 4.5807 5.5693 5.5693 5.6760 5.6760 5.7271 5.7271 5.9139 5.9139 6.0851 6.0851 6.1576 6.1576 6.4341 6.4341 6.4483 6.4483 6.6157 6.6157 6.7279 6.7279 6.7726 6.7726 6.7946 6.7946 7.0034 7.0034 7.0155 7.0155 7.0756 7.0756 7.0980 7.0980 7.2452 7.2452 7.3677 7.3677 7.4496 7.4496 7.5188 7.5188 7.6076 7.6076 7.6674 7.6674 7.7636 7.7636 7.8204 7.8204 7.9225 7.9225 7.9935 7.9935 8.0205 8.0205 8.0316 8.0316 13.1471 13.1471 13.1576 13.1576 14.1780 14.1780 14.3053 14.3053 14.3491 14.3491 14.4331 14.4331 14.4808 14.4808 14.6024 14.6024 14.9359 14.9359 15.2049 15.2049 15.2427 15.2427 15.2787 15.2787 15.6050 15.6050 15.6462 15.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4018-0.5191 ( 10267 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1660 -24.1660 -24.1591 -24.1591 -24.1582 -24.1582 -24.1516 -24.1516 -12.5460 -12.5460 -12.5431 -12.5431 -11.4313 -11.4313 -11.4078 -11.4078 -11.2795 -11.2795 -11.2504 -11.2504 -9.2193 -9.2193 -9.1915 -9.1915 -8.4858 -8.4858 -8.4309 -8.4309 -8.2817 -8.2817 -8.2389 -8.2389 -8.1078 -8.1078 -8.0471 -8.0471 -7.4158 -7.4158 -7.2795 -7.2795 -7.1287 -7.1287 -7.0314 -7.0314 -6.7922 -6.7922 -6.6975 -6.6975 -6.5851 -6.5851 -6.5277 -6.5277 -5.8368 -5.8368 -5.7811 -5.7811 -5.7312 -5.7312 -5.7100 -5.7100 -5.6580 -5.6580 -5.6339 -5.6339 -5.5351 -5.5351 -5.4651 -5.4651 1.2650 1.2650 1.2728 1.2728 3.8255 3.8255 3.8678 3.8678 4.0169 4.0169 4.0417 4.0417 4.2559 4.2559 4.3276 4.3276 5.6412 5.6412 5.7004 5.7004 5.8184 5.8184 6.0148 6.0148 6.0852 6.0852 6.1829 6.1829 6.4077 6.4077 6.5365 6.5365 6.5543 6.5543 6.6684 6.6684 6.7342 6.7342 6.7562 6.7562 6.8247 6.8247 6.9622 6.9622 7.1301 7.1301 7.2076 7.2076 7.3114 7.3114 7.3361 7.3361 7.5782 7.5782 7.5992 7.5992 7.6235 7.6235 7.7121 7.7121 7.7742 7.7742 7.8957 7.8957 7.9060 7.9060 7.9903 7.9903 8.0400 8.0400 8.0586 8.0586 13.3102 13.3102 13.4008 13.4008 14.0483 14.0483 14.1658 14.1658 14.2856 14.2856 14.3422 14.3422 14.5747 14.5747 14.6851 14.6851 15.0953 15.0953 15.1528 15.1528 15.2369 15.2369 15.3494 15.3494 15.4574 15.4574 15.4887 15.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10242 PWs) bands (ev): -31.0846 -31.0846 -31.0844 -31.0844 -24.1720 -24.1720 -24.1612 -24.1612 -24.1559 -24.1559 -24.1458 -24.1458 -12.5439 -12.5439 -12.5347 -12.5347 -11.3992 -11.3992 -11.3712 -11.3712 -11.2865 -11.2865 -11.2714 -11.2714 -9.4777 -9.4777 -9.4131 -9.4131 -8.3190 -8.3190 -8.1727 -8.1727 -8.1006 -8.1006 -8.0021 -8.0021 -7.9552 -7.9552 -7.9173 -7.9173 -7.5808 -7.5808 -7.4967 -7.4967 -7.2135 -7.2135 -7.1600 -7.1600 -6.8015 -6.8015 -6.7186 -6.7186 -6.6423 -6.6423 -6.5576 -6.5576 -5.8249 -5.8249 -5.8029 -5.8029 -5.7568 -5.7568 -5.7310 -5.7310 -5.6658 -5.6658 -5.6160 -5.6160 -5.5376 -5.5376 -5.4842 -5.4842 0.9638 0.9638 1.0224 1.0224 4.1528 4.1528 4.1897 4.1897 4.3428 4.3428 4.3945 4.3945 4.6033 4.6033 4.6716 4.6716 5.2914 5.2914 5.6732 5.6732 5.7751 5.7751 5.9334 5.9334 6.0172 6.0172 6.0816 6.0816 6.3349 6.3349 6.3913 6.3913 6.6243 6.6243 6.7003 6.7003 6.8198 6.8198 6.8320 6.8320 6.9541 6.9541 7.0994 7.0994 7.1337 7.1337 7.1690 7.1690 7.2773 7.2773 7.3277 7.3277 7.3803 7.3803 7.4391 7.4391 7.5640 7.5640 7.6462 7.6462 7.6604 7.6604 7.7113 7.7113 7.9269 7.9269 7.9941 7.9941 8.0334 8.0334 8.0772 8.0772 12.7537 12.7537 12.8223 12.8223 14.1455 14.1455 14.2165 14.2165 14.3493 14.3493 14.6465 14.6465 14.7112 14.7112 14.7444 14.7444 14.8439 14.8439 14.8641 14.8641 15.1047 15.1047 15.1509 15.1509 15.4555 15.4555 15.5032 15.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.0000 0.2362 ( 10263 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1693 -24.1693 -24.1640 -24.1640 -24.1533 -24.1533 -24.1483 -24.1483 -12.5435 -12.5435 -12.5367 -12.5367 -11.4082 -11.4082 -11.3772 -11.3772 -11.2874 -11.2874 -11.2683 -11.2683 -9.3425 -9.3425 -9.3007 -9.3007 -8.4498 -8.4498 -8.3857 -8.3857 -8.1558 -8.1558 -8.0794 -8.0794 -7.9917 -7.9917 -7.9656 -7.9656 -7.5017 -7.5017 -7.4178 -7.4178 -7.1562 -7.1562 -7.0997 -7.0997 -6.7943 -6.7943 -6.7302 -6.7302 -6.6075 -6.6075 -6.5456 -6.5456 -5.8143 -5.8143 -5.7900 -5.7900 -5.7455 -5.7455 -5.7085 -5.7085 -5.6680 -5.6680 -5.6178 -5.6178 -5.5620 -5.5620 -5.5036 -5.5036 1.1245 1.1245 1.1535 1.1535 4.0073 4.0073 4.0368 4.0368 4.2436 4.2436 4.2899 4.2899 4.3779 4.3779 4.4045 4.4045 5.4291 5.4291 5.6714 5.6714 5.9095 5.9095 5.9432 5.9432 6.1112 6.1112 6.2108 6.2108 6.3774 6.3774 6.5212 6.5212 6.6202 6.6202 6.7092 6.7092 6.8047 6.8047 6.8156 6.8156 6.8530 6.8530 6.8865 6.8865 7.0510 7.0510 7.0820 7.0820 7.3573 7.3573 7.4022 7.4022 7.4668 7.4668 7.5980 7.5980 7.6468 7.6468 7.6698 7.6698 7.7079 7.7079 7.7628 7.7628 7.9070 7.9070 7.9743 7.9743 8.0355 8.0355 8.0647 8.0647 13.1059 13.1059 13.1407 13.1407 14.1344 14.1344 14.2472 14.2472 14.2922 14.2922 14.5118 14.5118 14.5533 14.5533 14.7398 14.7398 14.9085 14.9085 15.0105 15.0105 15.0800 15.0800 15.2819 15.2819 15.4452 15.4452 15.4699 15.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2009-0.1414 ( 10268 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1695 -24.1695 -24.1609 -24.1609 -24.1563 -24.1563 -24.1481 -24.1481 -12.5446 -12.5446 -12.5371 -12.5371 -11.4056 -11.4056 -11.3776 -11.3776 -11.2938 -11.2938 -11.2704 -11.2704 -9.4026 -9.4026 -9.3935 -9.3935 -8.5026 -8.5026 -8.2827 -8.2827 -8.1576 -8.1576 -8.0887 -8.0887 -7.8103 -7.8103 -7.7303 -7.7303 -7.6124 -7.6124 -7.4476 -7.4476 -7.2480 -7.2480 -7.1581 -7.1581 -6.7925 -6.7925 -6.7145 -6.7145 -6.6252 -6.6252 -6.5509 -6.5509 -5.8260 -5.8260 -5.7899 -5.7899 -5.7485 -5.7485 -5.6988 -5.6988 -5.6478 -5.6478 -5.5946 -5.5946 -5.5575 -5.5575 -5.4859 -5.4859 1.0453 1.0453 1.0900 1.0900 3.8912 3.8912 3.9968 3.9968 4.3003 4.3003 4.4031 4.4031 4.6226 4.6226 4.6779 4.6779 5.4650 5.4650 5.5596 5.5596 5.7362 5.7362 5.9822 5.9822 6.0120 6.0120 6.1306 6.1306 6.3279 6.3279 6.4879 6.4879 6.6035 6.6035 6.7311 6.7311 6.7912 6.7912 6.9158 6.9158 6.9382 6.9382 6.9544 6.9544 7.0399 7.0399 7.1863 7.1863 7.2245 7.2245 7.2843 7.2843 7.3599 7.3599 7.4560 7.4560 7.5552 7.5552 7.5947 7.5947 7.6699 7.6699 7.8237 7.8237 7.8591 7.8591 7.9304 7.9304 7.9992 7.9992 8.0732 8.0732 12.9663 12.9663 12.9895 12.9895 14.2305 14.2305 14.2855 14.2855 14.3753 14.3753 14.5010 14.5010 14.7068 14.7068 14.7884 14.7884 14.8939 14.8939 15.0075 15.0075 15.1204 15.1204 15.4372 15.4372 15.6948 15.6948 15.7469 15.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2009 0.0948 ( 10259 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1701 -24.1701 -24.1601 -24.1601 -24.1571 -24.1571 -24.1476 -24.1476 -12.5442 -12.5442 -12.5373 -12.5373 -11.4049 -11.4049 -11.3772 -11.3772 -11.2902 -11.2902 -11.2726 -11.2726 -9.4238 -9.4238 -9.4171 -9.4171 -8.4871 -8.4871 -8.2229 -8.2229 -8.1592 -8.1592 -8.0802 -8.0802 -7.8172 -7.8172 -7.7250 -7.7250 -7.5722 -7.5722 -7.5005 -7.5005 -7.2520 -7.2520 -7.1603 -7.1603 -6.7991 -6.7991 -6.7199 -6.7199 -6.6307 -6.6307 -6.5449 -6.5449 -5.8277 -5.8277 -5.7910 -5.7910 -5.7317 -5.7317 -5.7086 -5.7086 -5.6769 -5.6769 -5.5991 -5.5991 -5.5477 -5.5477 -5.4735 -5.4735 1.0123 1.0123 1.0535 1.0535 3.9458 3.9458 3.9707 3.9707 4.4269 4.4269 4.4440 4.4440 4.6258 4.6258 4.6872 4.6872 5.4290 5.4290 5.5560 5.5560 5.6768 5.6768 5.9669 5.9669 6.0301 6.0301 6.1022 6.1022 6.2860 6.2860 6.5692 6.5692 6.6673 6.6673 6.7763 6.7763 6.8229 6.8229 6.9067 6.9067 6.9472 6.9472 7.0214 7.0214 7.0874 7.0874 7.1357 7.1357 7.1986 7.1986 7.2744 7.2744 7.3058 7.3058 7.3891 7.3891 7.4126 7.4126 7.5917 7.5917 7.6325 7.6325 7.8367 7.8367 7.9298 7.9298 7.9431 7.9431 7.9613 7.9613 8.0894 8.0894 12.8949 12.8949 12.9104 12.9104 14.1414 14.1414 14.2787 14.2787 14.4388 14.4388 14.5975 14.5975 14.6840 14.6840 14.7783 14.7783 14.8804 14.8804 15.0400 15.0400 15.2430 15.2430 15.3874 15.3874 15.6348 15.6348 15.7280 15.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2009-0.3777 ( 10277 PWs) bands (ev): -31.0845 -31.0845 -31.0844 -31.0844 -24.1658 -24.1658 -24.1646 -24.1646 -24.1528 -24.1528 -24.1516 -24.1516 -12.5442 -12.5442 -12.5393 -12.5393 -11.4150 -11.4150 -11.3833 -11.3833 -11.2953 -11.2953 -11.2666 -11.2666 -9.2596 -9.2596 -9.2465 -9.2465 -8.5663 -8.5663 -8.5160 -8.5160 -8.3320 -8.3320 -8.2118 -8.2118 -7.7846 -7.7846 -7.7052 -7.7052 -7.5441 -7.5441 -7.4057 -7.4057 -7.2083 -7.2083 -7.0747 -7.0747 -6.7837 -6.7837 -6.7286 -6.7286 -6.6095 -6.6095 -6.5235 -6.5235 -5.8161 -5.8161 -5.7898 -5.7898 -5.7224 -5.7224 -5.6965 -5.6965 -5.6653 -5.6653 -5.6227 -5.6227 -5.5413 -5.5413 -5.4961 -5.4961 1.1947 1.1947 1.2071 1.2071 3.8335 3.8335 3.8644 3.8644 4.0344 4.0344 4.0876 4.0876 4.5977 4.5977 4.6585 4.6585 5.6201 5.6201 5.6630 5.6630 5.9442 5.9442 5.9535 5.9535 6.0747 6.0747 6.1102 6.1102 6.3514 6.3514 6.3892 6.3892 6.4260 6.4260 6.5269 6.5269 6.8560 6.8560 6.8930 6.8930 7.0144 7.0144 7.0322 7.0322 7.1095 7.1095 7.1720 7.1720 7.3118 7.3118 7.3843 7.3843 7.4376 7.4376 7.4844 7.4844 7.4992 7.4992 7.5356 7.5356 7.7158 7.7158 7.8576 7.8576 7.8839 7.8839 7.9658 7.9658 7.9919 7.9919 8.0658 8.0658 13.2814 13.2814 13.3170 13.3170 14.0929 14.0929 14.3521 14.3521 14.3819 14.3819 14.4345 14.4345 14.5154 14.5154 14.6676 14.6676 14.9555 14.9555 15.2304 15.2304 15.3075 15.3075 15.4046 15.4046 15.5347 15.5347 15.5459 15.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4018-0.2829 ( 10273 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1629 -24.1629 -24.1605 -24.1605 -24.1568 -24.1568 -24.1545 -24.1545 -12.5458 -12.5458 -12.5420 -12.5420 -11.4215 -11.4215 -11.3929 -11.3929 -11.2996 -11.2996 -11.2638 -11.2638 -9.3145 -9.3145 -9.2743 -9.2743 -8.5943 -8.5943 -8.5410 -8.5410 -8.2144 -8.2144 -8.1336 -8.1336 -7.9034 -7.9034 -7.7613 -7.7613 -7.4697 -7.4697 -7.3243 -7.3243 -7.1998 -7.1998 -7.1112 -7.1112 -6.7690 -6.7690 -6.7211 -6.7211 -6.6169 -6.6169 -6.5289 -6.5289 -5.8180 -5.8180 -5.7856 -5.7856 -5.7227 -5.7227 -5.6885 -5.6885 -5.6396 -5.6396 -5.6036 -5.6036 -5.5191 -5.5191 -5.4719 -5.4719 1.1701 1.1701 1.1841 1.1841 3.8429 3.8429 3.9089 3.9089 4.0801 4.0801 4.1976 4.1976 4.4796 4.4796 4.5203 4.5203 5.5487 5.5487 5.5949 5.5949 5.8178 5.8178 6.0025 6.0025 6.1886 6.1886 6.2377 6.2377 6.3064 6.3064 6.5309 6.5309 6.5807 6.5807 6.6526 6.6526 6.6730 6.6730 6.7868 6.7868 6.8503 6.8503 6.8935 6.8935 7.0189 7.0189 7.1198 7.1198 7.2545 7.2545 7.3276 7.3276 7.3999 7.3999 7.5005 7.5005 7.5636 7.5636 7.5961 7.5961 7.6467 7.6467 7.7225 7.7225 7.8407 7.8407 7.9281 7.9281 7.9876 7.9876 8.0548 8.0548 13.1923 13.1923 13.2022 13.2022 14.2145 14.2145 14.3784 14.3784 14.4182 14.4182 14.5636 14.5636 14.6525 14.6525 14.7871 14.7871 15.1777 15.1777 15.2481 15.2481 15.3593 15.3593 15.5029 15.5029 15.6903 15.6903 15.7170 15.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4018-0.0467 ( 10265 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1665 -24.1665 -24.1616 -24.1616 -24.1556 -24.1556 -24.1509 -24.1509 -12.5445 -12.5445 -12.5409 -12.5409 -11.4056 -11.4056 -11.3919 -11.3919 -11.2864 -11.2864 -11.2740 -11.2740 -9.4971 -9.4971 -9.4707 -9.4707 -8.3840 -8.3840 -8.2151 -8.2151 -8.1139 -8.1139 -8.0041 -8.0041 -7.9199 -7.9199 -7.7799 -7.7799 -7.5257 -7.5257 -7.4258 -7.4258 -7.2641 -7.2641 -7.2176 -7.2176 -6.7822 -6.7822 -6.7145 -6.7145 -6.6277 -6.6277 -6.5642 -6.5642 -5.8187 -5.8187 -5.7894 -5.7894 -5.7313 -5.7313 -5.7013 -5.7013 -5.6305 -5.6305 -5.5880 -5.5880 -5.5142 -5.5142 -5.4721 -5.4721 0.9985 0.9985 1.0188 1.0188 4.0021 4.0021 4.0905 4.0905 4.3947 4.3947 4.4459 4.4459 4.5789 4.5789 4.5973 4.5973 5.2582 5.2582 5.3306 5.3306 5.8958 5.8958 6.1160 6.1160 6.2081 6.2081 6.2542 6.2542 6.3481 6.3481 6.5133 6.5133 6.5588 6.5588 6.7116 6.7116 6.7651 6.7651 6.8164 6.8164 6.8506 6.8506 6.8748 6.8748 6.9672 6.9672 7.1375 7.1375 7.2106 7.2106 7.2354 7.2354 7.3468 7.3468 7.3953 7.3953 7.5029 7.5029 7.5534 7.5534 7.5808 7.5808 7.6701 7.6701 7.7570 7.7570 7.7996 7.7996 8.0435 8.0435 8.1168 8.1168 12.8296 12.8296 12.8399 12.8399 14.4195 14.4195 14.4532 14.4532 14.5224 14.5224 14.6042 14.6042 14.7062 14.7062 14.7529 14.7529 15.0373 15.0373 15.2697 15.2697 15.3735 15.3735 15.6409 15.6409 15.6938 15.6938 15.7510 15.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4018-0.5191 ( 10264 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1650 -24.1650 -24.1600 -24.1600 -24.1573 -24.1573 -24.1524 -24.1524 -12.5445 -12.5445 -12.5424 -12.5424 -11.4157 -11.4157 -11.3932 -11.3932 -11.2945 -11.2945 -11.2668 -11.2668 -9.3904 -9.3904 -9.3698 -9.3698 -8.4408 -8.4408 -8.4084 -8.4084 -8.2411 -8.2411 -8.1354 -8.1354 -7.8614 -7.8614 -7.7923 -7.7923 -7.4751 -7.4751 -7.3395 -7.3395 -7.2300 -7.2300 -7.1347 -7.1347 -6.7765 -6.7765 -6.7292 -6.7292 -6.6169 -6.6169 -6.5429 -6.5429 -5.8235 -5.8235 -5.7798 -5.7798 -5.7267 -5.7267 -5.6912 -5.6912 -5.6468 -5.6468 -5.6071 -5.6071 -5.5108 -5.5108 -5.4653 -5.4653 1.0982 1.0982 1.1091 1.1091 3.9733 3.9733 4.0159 4.0159 4.1667 4.1667 4.2464 4.2464 4.4650 4.4650 4.5678 4.5678 5.3732 5.3732 5.4619 5.4619 5.9356 5.9356 6.1317 6.1317 6.1765 6.1765 6.3065 6.3065 6.3826 6.3826 6.4692 6.4692 6.5092 6.5092 6.6148 6.6148 6.7063 6.7063 6.7750 6.7750 6.8603 6.8603 6.9082 6.9082 7.0214 7.0214 7.1475 7.1475 7.2830 7.2830 7.3532 7.3532 7.4169 7.4169 7.4395 7.4395 7.4853 7.4853 7.5080 7.5080 7.6214 7.6214 7.6552 7.6552 7.7749 7.7749 7.8836 7.8836 8.0540 8.0540 8.0866 8.0866 13.0057 13.0057 13.0560 13.0560 14.2607 14.2607 14.3923 14.3923 14.5221 14.5221 14.6061 14.6061 14.6851 14.6851 14.8043 14.8043 15.0288 15.0288 15.2694 15.2694 15.4342 15.4342 15.5758 15.5758 15.6742 15.6742 15.7874 15.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10296 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1640 -24.1640 -24.1640 -24.1640 -24.1533 -24.1533 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4.1468 4.3321 4.3321 4.3413 4.3413 5.7006 5.7006 5.7009 5.7009 5.8467 5.8467 5.8468 5.8468 6.2657 6.2657 6.2731 6.2731 6.3764 6.3764 6.3809 6.3809 6.6130 6.6130 6.6182 6.6182 6.6630 6.6630 6.6698 6.6698 6.8839 6.8839 6.9010 6.9010 7.0300 7.0300 7.0468 7.0468 7.3328 7.3328 7.3417 7.3417 7.4145 7.4145 7.4148 7.4148 7.5849 7.5849 7.5856 7.5856 7.7533 7.7533 7.7564 7.7564 7.8984 7.8984 7.9042 7.9042 7.9927 7.9927 7.9977 7.9977 13.3966 13.3966 13.4004 13.4004 14.2820 14.2820 14.2931 14.2931 14.4576 14.4576 14.4696 14.4696 14.7150 14.7150 14.7409 14.7409 15.2108 15.2108 15.2228 15.2228 15.5556 15.5556 15.5630 15.5630 15.6580 15.6580 15.6734 15.6734 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 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7.8197 8.0371 8.0371 8.0379 8.0379 12.8952 12.8952 12.8962 12.8962 14.5330 14.5330 14.5401 14.5401 14.6281 14.6281 14.6366 14.6366 14.8646 14.8646 14.8838 14.8838 15.4810 15.4810 15.4913 15.4913 15.5523 15.5523 15.5534 15.5534 15.9194 15.9194 15.9322 15.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.4018-0.0467 ( 10270 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1641 -24.1641 -24.1641 -24.1641 -24.1531 -24.1531 -24.1531 -24.1531 -12.5425 -12.5425 -12.5410 -12.5410 -11.3863 -11.3863 -11.3851 -11.3851 -11.2908 -11.2908 -11.2861 -11.2861 -9.6332 -9.6332 -9.6305 -9.6305 -8.1896 -8.1896 -8.1826 -8.1826 -7.9406 -7.9406 -7.9231 -7.9231 -7.7235 -7.7235 -7.7192 -7.7192 -7.5223 -7.5223 -7.5206 -7.5206 -7.4301 -7.4301 -7.4054 -7.4054 -6.7841 -6.7841 -6.7175 -6.7175 -6.6128 -6.6128 -6.6085 -6.6085 -5.8074 -5.8074 -5.7956 -5.7956 -5.7072 -5.7072 -5.6808 -5.6808 -5.5750 -5.5750 -5.5556 -5.5556 -5.5262 -5.5262 -5.4911 -5.4911 0.8610 0.8610 0.8631 0.8631 4.3600 4.3600 4.3811 4.3811 4.5635 4.5635 4.6107 4.6107 4.7352 4.7352 4.7683 4.7683 5.0707 5.0707 5.0721 5.0721 5.9949 5.9949 5.9960 5.9960 6.1638 6.1638 6.1678 6.1678 6.4902 6.4902 6.4924 6.4924 6.6228 6.6228 6.6296 6.6296 6.6876 6.6876 6.6887 6.6887 6.8166 6.8166 6.8212 6.8212 7.0980 7.0980 7.0991 7.0991 7.2031 7.2031 7.2064 7.2064 7.2512 7.2512 7.2586 7.2586 7.3832 7.3832 7.3928 7.3928 7.4821 7.4821 7.4930 7.4930 7.5658 7.5658 7.5659 7.5659 8.1241 8.1241 8.1246 8.1246 12.5388 12.5388 12.5423 12.5423 14.5934 14.5934 14.6045 14.6045 14.7332 14.7332 14.7418 14.7418 14.9444 14.9444 14.9695 14.9695 15.1982 15.1982 15.2056 15.2056 15.6006 15.6006 15.6110 15.6110 15.9276 15.9276 15.9302 15.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.4018-0.5191 ( 10282 PWs) bands (ev): -31.0844 -31.0844 -31.0844 -31.0844 -24.1624 -24.1624 -24.1624 -24.1624 -24.1548 -24.1548 -24.1548 -24.1548 -12.5432 -12.5432 -12.5419 -12.5419 -11.3958 -11.3958 -11.3805 -11.3805 -11.3026 -11.3026 -11.2883 -11.2883 -9.5261 -9.5261 -9.5239 -9.5239 -8.4265 -8.4265 -8.4231 -8.4231 -7.9525 -7.9525 -7.9305 -7.9305 -7.7336 -7.7336 -7.7214 -7.7214 -7.4996 -7.4996 -7.4545 -7.4545 -7.3095 -7.3095 -7.3069 -7.3069 -6.7453 -6.7453 -6.7266 -6.7266 -6.6356 -6.6356 -6.5960 -6.5960 -5.8007 -5.8007 -5.7745 -5.7745 -5.7151 -5.7151 -5.7014 -5.7014 -5.5904 -5.5904 -5.5790 -5.5790 -5.5020 -5.5020 -5.4865 -5.4865 0.9517 0.9517 0.9550 0.9550 4.1118 4.1118 4.1128 4.1128 4.5361 4.5361 4.5389 4.5389 4.6772 4.6772 4.6826 4.6826 5.2367 5.2367 5.2377 5.2377 5.9867 5.9867 5.9868 5.9868 6.1698 6.1698 6.1745 6.1745 6.5303 6.5303 6.5308 6.5308 6.6152 6.6152 6.6181 6.6181 6.7178 6.7178 6.7189 6.7189 6.8385 6.8385 6.8392 6.8392 7.0836 7.0836 7.0901 7.0901 7.1376 7.1376 7.1444 7.1444 7.2434 7.2434 7.2504 7.2504 7.3823 7.3823 7.3871 7.3871 7.5332 7.5332 7.5457 7.5457 7.6846 7.6846 7.6902 7.6902 8.0815 8.0815 8.0836 8.0836 12.7340 12.7340 12.7378 12.7378 14.5621 14.5621 14.5677 14.5677 14.7343 14.7343 14.7369 14.7369 14.8503 14.8503 14.8651 14.8651 15.2795 15.2795 15.2834 15.2834 15.6824 15.6824 15.6919 15.6919 15.9630 15.9630 15.9658 15.9658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 10.1049 ev ! total energy = -878.71748391 Ry Harris-Foulkes estimate = -878.71748391 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.92757604 Ry hartree contribution = 162.44664712 Ry xc contribution = -225.38737258 Ry ewald contribution = -664.84918241 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 40 iterations Writing output data file Sr2YSbO6.save init_run : 8.12s CPU 8.28s WALL ( 1 calls) electrons : 878.36s CPU 886.86s WALL ( 1 calls) Called by init_run: wfcinit : 7.40s CPU 7.49s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 767.25s CPU 774.18s WALL ( 40 calls) sum_band : 102.78s CPU 103.90s WALL ( 40 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 41 calls) v_h : 0.02s CPU 0.03s WALL ( 41 calls) v_xc : 0.32s CPU 0.31s WALL ( 41 calls) newd : 7.62s CPU 7.67s WALL ( 41 calls) mix_rho : 0.29s CPU 0.28s WALL ( 40 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.86s WALL ( 1944 calls) cegterg : 751.96s CPU 758.46s WALL ( 960 calls) Called by sum_band: sum_band:bec : 11.70s CPU 11.70s WALL ( 960 calls) addusdens : 5.54s CPU 5.55s WALL ( 40 calls) Called by *egterg: h_psi : 454.82s CPU 460.97s WALL ( 3915 calls) s_psi : 53.79s CPU 53.91s WALL ( 3915 calls) g_psi : 0.56s CPU 0.53s WALL ( 2931 calls) cdiaghg : 173.43s CPU 173.82s WALL ( 3891 calls) cegterg:over : 31.94s CPU 31.91s WALL ( 2931 calls) cegterg:upda : 19.49s CPU 19.43s WALL ( 2931 calls) cegterg:last : 8.20s CPU 8.18s WALL ( 960 calls) cdiaghg:chol : 8.69s CPU 8.81s WALL ( 3891 calls) cdiaghg:inve : 6.87s CPU 6.82s WALL ( 3891 calls) cdiaghg:para : 13.66s CPU 13.74s WALL ( 7782 calls) Called by h_psi: h_psi:vloc : 367.76s CPU 373.78s WALL ( 3915 calls) h_psi:vnl : 86.18s CPU 86.22s WALL ( 3915 calls) add_vuspsi : 43.64s CPU 43.62s WALL ( 3915 calls) General routines calbec : 58.16s CPU 58.20s WALL ( 4875 calls) fft : 0.87s CPU 0.86s WALL ( 1255 calls) ffts : 0.14s CPU 0.14s WALL ( 324 calls) fftw : 416.62s CPU 423.48s WALL ( 2133200 calls) interpolate : 0.39s CPU 0.37s WALL ( 324 calls) Parallel routines fft_scatter : 247.20s CPU 250.87s WALL ( 2134779 calls) PWSCF : 14m57.90s CPU 15m13.42s WALL This run was terminated on: 8:48:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=