Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:26:57 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 66 28 7 4710 1327 187 Max 67 29 8 4717 1361 196 Sum 4775 2073 565 339421 96667 13885 bravais-lattice index = 14 lattice parameter (alat) = 8.3809 a.u. unit-cell volume = 1579.7652 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.380935 celldm(2)= 1.569109 celldm(3)= 1.710259 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.569109 0.000000 ) a(3) = ( 0.000000 0.000000 1.710259 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.637304 -0.000000 ) b(3) = ( 0.000000 0.000000 0.584707 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 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 Ga 13.00 69.72300 Ga( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7845547 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8551297 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7845547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8551297 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7845547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8551297 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7845547 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8551297 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1949022), wk = 0.0444444 k( 3) = ( 0.0000000 0.2124347 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2124347 0.1949022), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1949022), wk = 0.0888889 k( 7) = ( 0.2000000 0.2124347 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2124347 0.1949022), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1949022), wk = 0.0888889 k( 11) = ( 0.4000000 0.2124347 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2124347 0.1949022), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 339421 G-vectors FFT dimensions: ( 64, 100, 108) Smooth grid: 96667 G-vectors FFT dimensions: ( 45, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 332, 202) NL pseudopotentials 1.03 Mb ( 166, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4716) G-vector shells 0.02 Mb ( 2391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.09 Mb ( 332, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 167.97135, renormalised to 168.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 28.7 secs total energy = -2055.95226555 Ry Harris-Foulkes estimate = -2057.15764898 Ry estimated scf accuracy < 1.44868263 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 4.2 total cpu time spent up to now is 47.2 secs total energy = -2053.91842247 Ry Harris-Foulkes estimate = -2058.82901713 Ry estimated scf accuracy < 19.16298667 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 3.3 total cpu time spent up to now is 62.8 secs total energy = -2056.79876705 Ry Harris-Foulkes estimate = -2056.86599961 Ry estimated scf accuracy < 0.30116111 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.2 secs total energy = -2056.79739489 Ry Harris-Foulkes estimate = -2056.82038679 Ry estimated scf accuracy < 0.08430804 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 2.4 total cpu time spent up to now is 84.8 secs total energy = -2056.80427016 Ry Harris-Foulkes estimate = -2056.80659729 Ry estimated scf accuracy < 0.00718139 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 4.5 total cpu time spent up to now is 99.8 secs total energy = -2056.80526120 Ry Harris-Foulkes estimate = -2056.80534135 Ry estimated scf accuracy < 0.00018996 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 112.8 secs total energy = -2056.80531257 Ry Harris-Foulkes estimate = -2056.80531752 Ry estimated scf accuracy < 0.00001631 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 2.2 total cpu time spent up to now is 124.4 secs total energy = -2056.80531448 Ry Harris-Foulkes estimate = -2056.80531489 Ry estimated scf accuracy < 0.00000092 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 2.8 total cpu time spent up to now is 137.2 secs total energy = -2056.80531473 Ry Harris-Foulkes estimate = -2056.80531476 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-11, avg # of iterations = 2.5 total cpu time spent up to now is 149.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12067 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7485 -39.7485 -39.7485 -39.7485 -39.7480 -39.7480 -35.2903 -35.2903 -35.2903 -35.2903 -35.2896 -35.2896 -35.2892 -35.2892 -35.2649 -35.2649 -35.2642 -35.2642 -35.2638 -35.2638 -35.2632 -35.2632 -28.6703 -28.6703 -28.6559 -28.6559 -28.6448 -28.6448 -28.6330 -28.6330 -9.7363 -9.7363 -9.6965 -9.6965 -9.6703 -9.6703 -9.6094 -9.6094 -8.3681 -8.3681 -8.3408 -8.3408 -8.3169 -8.3169 -8.2629 -8.2629 -8.2023 -8.2023 -8.1744 -8.1744 -8.1370 -8.1370 -8.1220 -8.1220 -0.8207 -0.8207 -0.8134 -0.8134 -0.8099 -0.8099 -0.8084 -0.8084 -0.7960 -0.7960 -0.7949 -0.7949 -0.7901 -0.7901 -0.7812 -0.7812 -0.3688 -0.3688 -0.3635 -0.3635 -0.3630 -0.3630 -0.3607 -0.3607 -0.3535 -0.3535 -0.3483 -0.3483 -0.3367 -0.3367 -0.3310 -0.3310 -0.3271 -0.3271 -0.3257 -0.3257 -0.3234 -0.3234 -0.3155 -0.3155 5.2726 5.2726 6.8251 6.8251 7.3921 7.3921 7.4311 7.4311 9.3697 9.3697 9.5361 9.5361 9.7603 9.7603 9.8245 9.8245 9.9158 9.9158 10.0319 10.0319 10.1324 10.1324 10.2473 10.2473 10.2912 10.2912 10.3056 10.3056 10.4110 10.4110 10.5334 10.5334 10.5568 10.5568 10.6945 10.6945 10.7250 10.7250 10.7258 10.7258 10.7947 10.7947 10.8386 10.8386 10.9486 10.9486 11.4544 11.4544 11.5007 11.5007 11.6216 11.6216 12.2479 12.2479 13.0557 13.0557 13.1463 13.1463 13.2733 13.2733 13.5838 13.5838 13.8104 13.8104 14.6237 14.6237 14.8475 14.8475 14.9092 14.9092 15.7087 15.7087 16.0544 16.0544 16.0822 16.0822 16.1707 16.1707 16.2352 16.2352 16.2750 16.2750 16.6340 16.6340 16.8064 16.8064 16.8431 16.8431 16.9258 16.9258 17.0923 17.0923 17.7406 17.7406 17.9287 17.9287 17.9823 17.9823 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1949 ( 12063 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7486 -39.7486 -39.7483 -39.7483 -39.7481 -39.7481 -35.2901 -35.2901 -35.2900 -35.2900 -35.2897 -35.2897 -35.2895 -35.2895 -35.2648 -35.2648 -35.2645 -35.2645 -35.2636 -35.2636 -35.2633 -35.2633 -28.6676 -28.6676 -28.6610 -28.6610 -28.6403 -28.6403 -28.6350 -28.6350 -9.7299 -9.7299 -9.7130 -9.7130 -9.6484 -9.6484 -9.6210 -9.6210 -8.3626 -8.3626 -8.3501 -8.3501 -8.2998 -8.2998 -8.2732 -8.2732 -8.1974 -8.1974 -8.1828 -8.1828 -8.1335 -8.1335 -8.1261 -8.1261 -0.8199 -0.8199 -0.8165 -0.8165 -0.8095 -0.8095 -0.8085 -0.8085 -0.7935 -0.7935 -0.7915 -0.7915 -0.7908 -0.7908 -0.7845 -0.7845 -0.3690 -0.3690 -0.3666 -0.3666 -0.3606 -0.3606 -0.3601 -0.3601 -0.3526 -0.3526 -0.3504 -0.3504 -0.3328 -0.3328 -0.3301 -0.3301 -0.3280 -0.3280 -0.3268 -0.3268 -0.3224 -0.3224 -0.3180 -0.3180 5.5758 5.5758 6.3137 6.3137 7.4398 7.4398 7.4431 7.4431 9.4711 9.4711 9.6016 9.6016 9.7103 9.7103 9.9371 9.9371 9.9718 9.9718 10.0262 10.0262 10.0954 10.0954 10.1187 10.1187 10.2552 10.2552 10.2869 10.2869 10.3421 10.3421 10.4030 10.4030 10.5514 10.5514 10.6014 10.6014 10.6244 10.6244 10.7144 10.7144 10.8129 10.8129 10.8585 10.8585 11.2117 11.2117 11.3277 11.3277 11.5253 11.5253 12.0698 12.0698 12.2881 12.2881 13.1695 13.1695 13.3077 13.3077 13.6282 13.6282 13.6883 13.6883 13.9719 13.9719 14.5124 14.5124 14.8174 14.8174 14.8842 14.8842 14.9354 14.9354 15.0435 15.0435 15.4255 15.4255 15.9179 15.9179 16.2727 16.2727 16.3144 16.3144 16.4684 16.4684 16.6030 16.6030 17.2519 17.2519 17.4809 17.4809 17.8272 17.8272 17.8407 17.8407 17.8793 17.8793 17.8956 17.8956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2015 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2124-0.0000 ( 12136 PWs) bands (ev): -70.9325 -70.9325 -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7485 -39.7485 -39.7484 -39.7484 -39.7481 -39.7481 -35.2903 -35.2903 -35.2903 -35.2903 -35.2895 -35.2895 -35.2893 -35.2893 -35.2646 -35.2646 -35.2643 -35.2643 -35.2638 -35.2638 -35.2635 -35.2635 -28.6640 -28.6640 -28.6512 -28.6512 -28.6502 -28.6502 -28.6388 -28.6388 -9.7177 -9.7177 -9.6854 -9.6854 -9.6717 -9.6717 -9.6289 -9.6289 -8.3335 -8.3335 -8.3229 -8.3229 -8.2821 -8.2821 -8.2662 -8.2662 -8.2074 -8.2074 -8.1913 -8.1913 -8.1768 -8.1768 -8.1605 -8.1605 -0.8196 -0.8196 -0.8165 -0.8165 -0.8080 -0.8080 -0.8077 -0.8077 -0.7960 -0.7960 -0.7951 -0.7951 -0.7880 -0.7880 -0.7835 -0.7835 -0.3674 -0.3674 -0.3647 -0.3647 -0.3621 -0.3621 -0.3607 -0.3607 -0.3535 -0.3535 -0.3507 -0.3507 -0.3337 -0.3337 -0.3315 -0.3315 -0.3273 -0.3273 -0.3252 -0.3252 -0.3222 -0.3222 -0.3175 -0.3175 5.6172 5.6172 6.4075 6.4075 7.4084 7.4084 7.4280 7.4280 9.3964 9.3964 9.6297 9.6297 9.6557 9.6557 9.8247 9.8247 9.8528 9.8528 9.9162 9.9162 9.9798 9.9798 10.0653 10.0653 10.3035 10.3035 10.3493 10.3493 10.4233 10.4233 10.5230 10.5230 10.5558 10.5558 10.6051 10.6051 10.6513 10.6513 10.7722 10.7722 10.8055 10.8055 10.8758 10.8758 11.0079 11.0079 11.2279 11.2279 11.3170 11.3170 11.5554 11.5554 12.9854 12.9854 13.0116 13.0116 13.4055 13.4055 13.9579 13.9579 14.3057 14.3057 14.4123 14.4123 14.7115 14.7115 14.8499 14.8499 15.0489 15.0489 15.3952 15.3952 15.5608 15.5608 15.7151 15.7151 15.9585 15.9585 16.1117 16.1117 16.1831 16.1831 16.2391 16.2391 16.4182 16.4182 16.5381 16.5381 17.0093 17.0093 17.2958 17.2958 17.6792 17.6792 17.7554 17.7554 18.2418 18.2418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4135 0.4135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2124 0.1949 ( 12095 PWs) bands (ev): -70.9325 -70.9325 -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -39.7485 -39.7485 -39.7485 -39.7485 -39.7483 -39.7483 -39.7482 -39.7482 -35.2901 -35.2901 -35.2900 -35.2900 -35.2897 -35.2897 -35.2896 -35.2896 -35.2645 -35.2645 -35.2644 -35.2644 -35.2637 -35.2637 -35.2636 -35.2636 -28.6620 -28.6620 -28.6570 -28.6570 -28.6447 -28.6447 -28.6404 -28.6404 -9.7119 -9.7119 -9.6981 -9.6981 -9.6562 -9.6562 -9.6371 -9.6371 -8.3283 -8.3283 -8.3221 -8.3221 -8.2782 -8.2782 -8.2685 -8.2685 -8.2084 -8.2084 -8.2025 -8.2025 -8.1700 -8.1700 -8.1636 -8.1636 -0.8188 -0.8188 -0.8171 -0.8171 -0.8091 -0.8091 -0.8085 -0.8085 -0.7940 -0.7940 -0.7930 -0.7930 -0.7884 -0.7884 -0.7855 -0.7855 -0.3671 -0.3671 -0.3658 -0.3658 -0.3613 -0.3613 -0.3606 -0.3606 -0.3531 -0.3531 -0.3516 -0.3516 -0.3317 -0.3317 -0.3299 -0.3299 -0.3281 -0.3281 -0.3271 -0.3271 -0.3213 -0.3213 -0.3189 -0.3189 5.8690 5.8690 6.3329 6.3329 7.1804 7.1804 7.3190 7.3190 9.4651 9.4651 9.5084 9.5084 9.6195 9.6195 9.7149 9.7149 9.8739 9.8739 9.9876 9.9876 10.1006 10.1006 10.1243 10.1243 10.1804 10.1804 10.2275 10.2275 10.3617 10.3617 10.4287 10.4287 10.5256 10.5256 10.6220 10.6220 10.6787 10.6787 10.7394 10.7394 10.7994 10.7994 10.8875 10.8875 10.9856 10.9856 11.1985 11.1985 11.8351 11.8351 12.3157 12.3157 12.9771 12.9771 13.2843 13.2843 13.4040 13.4040 13.6033 13.6033 14.0732 14.0732 14.2479 14.2479 14.5080 14.5080 14.8327 14.8327 14.8774 14.8774 14.9550 14.9550 15.0832 15.0832 15.3234 15.3234 15.8726 15.8726 16.0500 16.0500 16.1024 16.1024 16.2703 16.2703 17.0883 17.0883 17.2354 17.2354 17.4436 17.4436 17.5052 17.5052 17.6188 17.6188 17.6331 17.6331 18.0354 18.0354 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12091 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7485 -39.7485 -39.7485 -39.7485 -39.7481 -39.7481 -35.2903 -35.2903 -35.2902 -35.2902 -35.2897 -35.2897 -35.2894 -35.2894 -35.2649 -35.2649 -35.2642 -35.2642 -35.2639 -35.2639 -35.2634 -35.2634 -28.6683 -28.6683 -28.6566 -28.6566 -28.6435 -28.6435 -28.6339 -28.6339 -9.7343 -9.7343 -9.7020 -9.7020 -9.6684 -9.6684 -9.6195 -9.6195 -8.3658 -8.3658 -8.3538 -8.3538 -8.3008 -8.3008 -8.2659 -8.2659 -8.2167 -8.2167 -8.1954 -8.1954 -8.1343 -8.1343 -8.1247 -8.1247 -0.8190 -0.8190 -0.8140 -0.8140 -0.8107 -0.8107 -0.8081 -0.8081 -0.7953 -0.7953 -0.7933 -0.7933 -0.7910 -0.7910 -0.7838 -0.7838 -0.3680 -0.3680 -0.3650 -0.3650 -0.3619 -0.3619 -0.3571 -0.3571 -0.3539 -0.3539 -0.3481 -0.3481 -0.3370 -0.3370 -0.3327 -0.3327 -0.3282 -0.3282 -0.3244 -0.3244 -0.3242 -0.3242 -0.3186 -0.3186 5.6051 5.6051 6.9559 6.9559 7.3952 7.3952 7.4472 7.4472 9.6656 9.6656 9.7028 9.7028 9.8255 9.8255 9.8405 9.8405 9.9521 9.9521 10.0141 10.0141 10.0617 10.0617 10.1904 10.1904 10.3023 10.3023 10.3847 10.3847 10.4321 10.4321 10.5298 10.5298 10.6700 10.6700 10.6867 10.6867 10.7353 10.7353 10.8076 10.8076 10.8117 10.8117 10.9688 10.9688 11.1061 11.1061 11.3986 11.3986 11.5439 11.5439 11.6203 11.6203 11.9934 11.9934 12.4145 12.4145 12.6725 12.6725 13.2441 13.2441 13.4902 13.4902 13.5695 13.5695 13.9412 13.9412 14.6814 14.6814 14.9259 14.9259 15.0046 15.0046 15.1268 15.1268 15.6327 15.6327 15.9650 15.9650 16.3000 16.3000 16.3446 16.3446 16.7235 16.7235 17.0273 17.0273 17.3148 17.3148 17.3237 17.3237 17.3707 17.3707 17.7725 17.7725 18.0641 18.0641 18.1732 18.1732 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7066 0.7066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1949 ( 12074 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7486 -39.7486 -39.7483 -39.7483 -39.7481 -39.7481 -35.2902 -35.2902 -35.2901 -35.2901 -35.2898 -35.2898 -35.2896 -35.2896 -35.2647 -35.2647 -35.2644 -35.2644 -35.2637 -35.2637 -35.2635 -35.2635 -28.6660 -28.6660 -28.6605 -28.6605 -28.6401 -28.6401 -28.6357 -28.6357 -9.7288 -9.7288 -9.7143 -9.7143 -9.6520 -9.6520 -9.6292 -9.6292 -8.3618 -8.3618 -8.3551 -8.3551 -8.2949 -8.2949 -8.2766 -8.2766 -8.2111 -8.2111 -8.1984 -8.1984 -8.1327 -8.1327 -8.1270 -8.1270 -0.8191 -0.8191 -0.8147 -0.8147 -0.8102 -0.8102 -0.8088 -0.8088 -0.7935 -0.7935 -0.7922 -0.7922 -0.7906 -0.7906 -0.7861 -0.7861 -0.3681 -0.3681 -0.3664 -0.3664 -0.3605 -0.3605 -0.3575 -0.3575 -0.3525 -0.3525 -0.3496 -0.3496 -0.3354 -0.3354 -0.3327 -0.3327 -0.3278 -0.3278 -0.3258 -0.3258 -0.3229 -0.3229 -0.3199 -0.3199 5.8814 5.8814 6.5347 6.5347 7.4079 7.4079 7.4480 7.4480 9.6321 9.6321 9.6706 9.6706 9.8404 9.8404 9.9184 9.9184 10.0068 10.0068 10.0422 10.0422 10.0877 10.0877 10.1739 10.1739 10.2936 10.2936 10.3483 10.3483 10.4344 10.4344 10.4848 10.4848 10.5536 10.5536 10.6289 10.6289 10.6852 10.6852 10.7330 10.7330 10.8227 10.8227 10.8971 10.8971 11.1869 11.1869 11.3839 11.3839 11.5768 11.5768 12.2057 12.2057 12.2608 12.2608 12.4952 12.4952 12.7430 12.7430 12.9327 12.9327 13.4891 13.4891 13.8349 13.8349 13.9905 13.9905 14.4050 14.4050 14.7173 14.7173 14.7914 14.7914 14.9401 14.9401 15.2345 15.2345 16.0547 16.0547 16.4635 16.4635 16.4870 16.4870 16.6115 16.6115 16.8230 16.8230 16.9399 16.9399 17.6901 17.6901 17.7052 17.7052 18.0091 18.0091 18.0577 18.0577 18.3335 18.3335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2124-0.0000 ( 12108 PWs) bands (ev): -70.9325 -70.9325 -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7485 -39.7485 -39.7484 -39.7484 -39.7482 -39.7482 -35.2903 -35.2903 -35.2902 -35.2902 -35.2896 -35.2896 -35.2895 -35.2895 -35.2646 -35.2646 -35.2642 -35.2642 -35.2639 -35.2639 -35.2636 -35.2636 -28.6621 -28.6621 -28.6509 -28.6509 -28.6497 -28.6497 -28.6396 -28.6396 -9.7158 -9.7158 -9.6840 -9.6840 -9.6778 -9.6778 -9.6378 -9.6378 -8.3298 -8.3298 -8.3276 -8.3276 -8.2769 -8.2769 -8.2709 -8.2709 -8.2219 -8.2219 -8.2032 -8.2032 -8.1779 -8.1779 -8.1650 -8.1650 -0.8179 -0.8179 -0.8156 -0.8156 -0.8098 -0.8098 -0.8073 -0.8073 -0.7963 -0.7963 -0.7936 -0.7936 -0.7889 -0.7889 -0.7853 -0.7853 -0.3669 -0.3669 -0.3651 -0.3651 -0.3608 -0.3608 -0.3582 -0.3582 -0.3527 -0.3527 -0.3499 -0.3499 -0.3361 -0.3361 -0.3320 -0.3320 -0.3289 -0.3289 -0.3260 -0.3260 -0.3223 -0.3223 -0.3195 -0.3195 5.9115 5.9115 6.5870 6.5870 7.4604 7.4604 7.4893 7.4893 9.5533 9.5533 9.5617 9.5617 9.8161 9.8161 9.8425 9.8425 9.9202 9.9202 9.9640 9.9640 10.0354 10.0354 10.1199 10.1199 10.2194 10.2194 10.2854 10.2854 10.4653 10.4653 10.5268 10.5268 10.6138 10.6138 10.6687 10.6687 10.7342 10.7342 10.7995 10.7995 10.8946 10.8946 10.9383 10.9383 11.1069 11.1069 11.2386 11.2386 11.3236 11.3236 11.4757 11.4757 12.4844 12.4844 12.8507 12.8507 13.2038 13.2038 13.4320 13.4320 13.7818 13.7818 14.0366 14.0366 14.2229 14.2229 14.3525 14.3525 14.8372 14.8372 14.8958 14.8958 15.2798 15.2798 15.3020 15.3020 15.7835 15.7835 15.9138 15.9138 16.3858 16.3858 16.8419 16.8419 16.8974 16.8974 17.0687 17.0687 17.3529 17.3529 17.4285 17.4285 17.6354 17.6354 17.9848 17.9848 18.2350 18.2350 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2124 0.1949 ( 12087 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7485 -39.7485 -39.7485 -39.7485 -39.7484 -39.7484 -39.7482 -39.7482 -35.2902 -35.2902 -35.2901 -35.2901 -35.2898 -35.2898 -35.2896 -35.2896 -35.2645 -35.2645 -35.2644 -35.2644 -35.2638 -35.2638 -35.2637 -35.2637 -28.6604 -28.6604 -28.6560 -28.6560 -28.6449 -28.6449 -28.6410 -28.6410 -9.7107 -9.7107 -9.6980 -9.6980 -9.6617 -9.6617 -9.6449 -9.6449 -8.3277 -8.3277 -8.3262 -8.3262 -8.2760 -8.2760 -8.2716 -8.2716 -8.2216 -8.2216 -8.2107 -8.2107 -8.1731 -8.1731 -8.1666 -8.1666 -0.8177 -0.8177 -0.8155 -0.8155 -0.8099 -0.8099 -0.8086 -0.8086 -0.7944 -0.7944 -0.7925 -0.7925 -0.7892 -0.7892 -0.7869 -0.7869 -0.3665 -0.3665 -0.3655 -0.3655 -0.3603 -0.3603 -0.3586 -0.3586 -0.3523 -0.3523 -0.3508 -0.3508 -0.3348 -0.3348 -0.3326 -0.3326 -0.3276 -0.3276 -0.3261 -0.3261 -0.3223 -0.3223 -0.3209 -0.3209 6.1328 6.1328 6.5219 6.5219 7.2942 7.2942 7.3895 7.3895 9.4867 9.4867 9.5282 9.5282 9.6625 9.6625 9.7462 9.7462 9.9756 9.9756 10.0277 10.0277 10.0974 10.0974 10.1818 10.1818 10.2161 10.2161 10.2711 10.2711 10.4639 10.4639 10.5124 10.5124 10.5795 10.5795 10.6790 10.6790 10.7049 10.7049 10.7702 10.7702 10.8583 10.8583 10.9652 10.9652 11.0716 11.0716 11.2299 11.2299 11.6832 11.6832 11.9710 11.9710 12.4420 12.4420 12.7338 12.7338 13.2940 13.2940 13.3423 13.3423 13.5737 13.5737 13.7650 13.7650 14.2712 14.2712 14.5070 14.5070 14.7884 14.7884 14.9465 14.9465 15.1232 15.1232 15.4582 15.4582 15.7017 15.7017 15.9896 15.9896 16.2006 16.2006 16.5744 16.5744 17.0261 17.0261 17.1568 17.1568 17.4031 17.4031 17.5692 17.5692 17.7695 17.7695 17.8368 17.8368 18.2810 18.2810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12112 PWs) bands (ev): -70.9325 -70.9325 -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7486 -39.7486 -39.7484 -39.7484 -39.7483 -39.7483 -35.2903 -35.2903 -35.2901 -35.2901 -35.2899 -35.2899 -35.2897 -35.2897 -35.2646 -35.2646 -35.2643 -35.2643 -35.2641 -35.2641 -35.2638 -35.2638 -28.6636 -28.6636 -28.6591 -28.6591 -28.6402 -28.6402 -28.6365 -28.6365 -9.7273 -9.7273 -9.7149 -9.7149 -9.6599 -9.6599 -9.6414 -9.6414 -8.3646 -8.3646 -8.3640 -8.3640 -8.2773 -8.2773 -8.2612 -8.2612 -8.2477 -8.2477 -8.2328 -8.2328 -8.1326 -8.1326 -8.1294 -8.1294 -0.8149 -0.8149 -0.8137 -0.8137 -0.8123 -0.8123 -0.8099 -0.8099 -0.7936 -0.7936 -0.7931 -0.7931 -0.7908 -0.7908 -0.7883 -0.7883 -0.3654 -0.3654 -0.3641 -0.3641 -0.3609 -0.3609 -0.3585 -0.3585 -0.3504 -0.3504 -0.3448 -0.3448 -0.3411 -0.3411 -0.3391 -0.3391 -0.3269 -0.3269 -0.3246 -0.3246 -0.3238 -0.3238 -0.3222 -0.3222 6.4590 6.4590 7.2057 7.2057 7.2787 7.2787 7.3379 7.3379 9.5951 9.5951 9.7239 9.7239 9.7626 9.7626 9.9989 9.9989 10.0815 10.0815 10.1633 10.1633 10.2899 10.2899 10.3386 10.3386 10.4041 10.4041 10.5084 10.5084 10.5397 10.5397 10.6046 10.6046 10.6691 10.6691 10.7805 10.7805 10.8315 10.8315 10.8692 10.8692 10.8967 10.8967 11.0590 11.0590 11.2169 11.2169 11.2775 11.2775 11.3283 11.3283 11.5037 11.5037 11.8518 11.8518 11.9027 11.9027 12.4596 12.4596 12.7636 12.7636 12.9303 12.9303 13.3839 13.3839 13.7384 13.7384 13.8101 13.8101 14.1844 14.1844 14.2395 14.2395 15.2274 15.2274 15.7993 15.7993 15.9558 15.9558 15.9884 15.9884 16.6156 16.6156 16.6716 16.6716 16.8008 16.8008 16.9148 16.9148 17.1298 17.1298 17.2985 17.2985 17.8971 17.8971 18.0066 18.0066 18.3727 18.3727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000 0.1949 ( 12090 PWs) bands (ev): -70.9325 -70.9325 -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -39.7486 -39.7486 -39.7486 -39.7486 -39.7484 -39.7484 -39.7483 -39.7483 -35.2903 -35.2903 -35.2902 -35.2902 -35.2899 -35.2899 -35.2898 -35.2898 -35.2646 -35.2646 -35.2644 -35.2644 -35.2640 -35.2640 -35.2638 -35.2638 -28.6625 -28.6625 -28.6603 -28.6603 -28.6391 -28.6391 -28.6373 -28.6373 -9.7246 -9.7246 -9.7185 -9.7185 -9.6551 -9.6551 -9.6459 -9.6459 -8.3619 -8.3619 -8.3613 -8.3613 -8.2865 -8.2865 -8.2801 -8.2801 -8.2323 -8.2323 -8.2251 -8.2251 -8.1319 -8.1319 -8.1296 -8.1296 -0.8157 -0.8157 -0.8135 -0.8135 -0.8111 -0.8111 -0.8100 -0.8100 -0.7944 -0.7944 -0.7927 -0.7927 -0.7903 -0.7903 -0.7885 -0.7885 -0.3652 -0.3652 -0.3645 -0.3645 -0.3603 -0.3603 -0.3589 -0.3589 -0.3494 -0.3494 -0.3468 -0.3468 -0.3399 -0.3399 -0.3388 -0.3388 -0.3270 -0.3270 -0.3258 -0.3258 -0.3228 -0.3228 -0.3219 -0.3219 6.6433 6.6433 7.0179 7.0179 7.2893 7.2893 7.3119 7.3119 9.4413 9.4413 9.4820 9.4820 9.8784 9.8784 9.9349 9.9349 10.0788 10.0788 10.2238 10.2238 10.3294 10.3294 10.4043 10.4043 10.4513 10.4513 10.5168 10.5168 10.5421 10.5421 10.6119 10.6119 10.6949 10.6949 10.7215 10.7215 10.7743 10.7743 10.8385 10.8385 10.8693 10.8693 10.9393 10.9393 11.1512 11.1512 11.2711 11.2711 11.4190 11.4190 11.6329 11.6329 11.8638 11.8638 12.3652 12.3652 12.4870 12.4870 13.0525 13.0525 13.2531 13.2531 13.2887 13.2887 13.7050 13.7050 13.8080 13.8080 13.9785 13.9785 14.1052 14.1052 14.9190 14.9190 15.0855 15.0855 15.9828 15.9828 16.0988 16.0988 16.6074 16.6074 16.7071 16.7071 16.8970 16.8970 16.9714 16.9714 17.5067 17.5067 17.5286 17.5286 17.8315 17.8315 17.8603 17.8603 18.6978 18.6978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2124-0.0000 ( 12077 PWs) bands (ev): -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7485 -39.7485 -39.7485 -39.7485 -39.7485 -39.7485 -39.7483 -39.7483 -35.2903 -35.2903 -35.2901 -35.2901 -35.2899 -35.2899 -35.2898 -35.2898 -35.2645 -35.2645 -35.2642 -35.2642 -35.2641 -35.2641 -35.2639 -35.2639 -28.6577 -28.6577 -28.6535 -28.6535 -28.6460 -28.6460 -28.6422 -28.6422 -9.7083 -9.7083 -9.6943 -9.6943 -9.6745 -9.6745 -9.6575 -9.6575 -8.3313 -8.3313 -8.3264 -8.3264 -8.2793 -8.2793 -8.2623 -8.2623 -8.2461 -8.2461 -8.2292 -8.2292 -8.1772 -8.1772 -8.1730 -8.1730 -0.8143 -0.8143 -0.8133 -0.8133 -0.8117 -0.8117 -0.8093 -0.8093 -0.7946 -0.7946 -0.7923 -0.7923 -0.7906 -0.7906 -0.7893 -0.7893 -0.3644 -0.3644 -0.3633 -0.3633 -0.3607 -0.3607 -0.3586 -0.3586 -0.3486 -0.3486 -0.3457 -0.3457 -0.3402 -0.3402 -0.3391 -0.3391 -0.3298 -0.3298 -0.3254 -0.3254 -0.3238 -0.3238 -0.3215 -0.3215 6.6536 6.6536 7.0187 7.0187 7.3472 7.3472 7.4009 7.4009 9.5492 9.5492 9.5875 9.5875 9.7583 9.7583 9.8965 9.8965 10.0977 10.0977 10.1322 10.1322 10.1736 10.1736 10.2561 10.2561 10.3619 10.3619 10.4671 10.4671 10.5036 10.5036 10.5776 10.5776 10.6226 10.6226 10.7539 10.7539 10.7884 10.7884 10.8605 10.8605 10.9354 10.9354 11.0492 11.0492 11.1326 11.1326 11.1485 11.1485 11.4668 11.4668 11.6341 11.6341 11.9984 11.9984 12.0852 12.0852 12.3890 12.3890 13.0161 13.0161 13.0989 13.0989 13.3566 13.3566 14.0090 14.0090 14.0799 14.0799 14.3378 14.3378 14.4431 14.4431 15.1250 15.1250 15.1509 15.1509 15.4170 15.4170 15.6166 15.6166 16.5816 16.5816 17.0421 17.0421 17.2160 17.2160 17.2777 17.2777 17.5930 17.5930 17.7744 17.7744 17.9665 17.9665 18.1039 18.1039 18.3835 18.3836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 0.0163 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2124 0.1949 ( 12096 PWs) bands (ev): -70.9325 -70.9325 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -70.9324 -39.7485 -39.7485 -39.7485 -39.7485 -39.7484 -39.7484 -39.7484 -39.7484 -35.2902 -35.2902 -35.2902 -35.2902 -35.2899 -35.2899 -35.2898 -35.2898 -35.2645 -35.2645 -35.2643 -35.2643 -35.2640 -35.2640 -35.2639 -35.2639 -28.6569 -28.6569 -28.6548 -28.6548 -28.6448 -28.6448 -28.6429 -28.6429 -9.7058 -9.7058 -9.6992 -9.6992 -9.6692 -9.6692 -9.6611 -9.6611 -8.3309 -8.3309 -8.3288 -8.3288 -8.2775 -8.2775 -8.2702 -8.2702 -8.2392 -8.2392 -8.2306 -8.2306 -8.1747 -8.1747 -8.1721 -8.1721 -0.8144 -0.8144 -0.8131 -0.8131 -0.8111 -0.8111 -0.8100 -0.8100 -0.7939 -0.7939 -0.7924 -0.7924 -0.7906 -0.7906 -0.7897 -0.7897 -0.3640 -0.3640 -0.3634 -0.3634 -0.3603 -0.3603 -0.3591 -0.3591 -0.3484 -0.3484 -0.3470 -0.3470 -0.3399 -0.3399 -0.3393 -0.3393 -0.3277 -0.3277 -0.3254 -0.3254 -0.3235 -0.3235 -0.3227 -0.3227 6.7800 6.7800 6.9752 6.9752 7.3287 7.3287 7.3415 7.3415 9.4350 9.4350 9.5436 9.5436 9.6220 9.6220 9.7910 9.7910 10.1293 10.1293 10.2087 10.2087 10.2701 10.2701 10.3163 10.3163 10.4183 10.4183 10.4727 10.4727 10.5445 10.5445 10.6022 10.6022 10.6544 10.6544 10.7657 10.7657 10.7944 10.7944 10.8690 10.8690 10.9499 10.9499 11.0266 11.0266 11.1701 11.1701 11.2316 11.2316 11.2890 11.2890 11.4869 11.4869 11.6322 11.6322 12.0373 12.0373 12.7369 12.7369 13.1097 13.1097 13.4032 13.4032 13.4270 13.4270 13.9498 13.9498 14.1424 14.1424 14.4426 14.4426 14.6432 14.6432 15.1007 15.1007 15.1446 15.1446 15.4314 15.4314 15.6233 15.6233 16.7222 16.7222 16.8717 16.8717 17.1539 17.1539 17.2312 17.2312 17.4623 17.4623 17.6283 17.6283 17.8281 17.8281 18.0041 18.0041 18.3116 18.3116 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5628 0.5628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.9532 ev ! total energy = -2056.80531475 Ry Harris-Foulkes estimate = -2056.80531475 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -928.39355219 Ry hartree contribution = 579.43769538 Ry xc contribution = -369.44181527 Ry ewald contribution = -1338.40711104 Ry smearing contrib. (-TS) = -0.00053163 Ry convergence has been achieved in 10 iterations Writing output data file YGaPd.save init_run : 4.84s CPU 5.19s WALL ( 1 calls) electrons : 135.39s CPU 141.02s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 4.32s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 115.81s CPU 118.40s WALL ( 11 calls) sum_band : 16.86s CPU 18.54s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 2.62s CPU 4.05s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 276 calls) cegterg : 112.77s CPU 115.22s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.12s WALL ( 132 calls) addusdens : 1.61s CPU 3.12s WALL ( 11 calls) Called by *egterg: h_psi : 61.95s CPU 63.30s WALL ( 508 calls) s_psi : 9.35s CPU 9.31s WALL ( 508 calls) g_psi : 0.06s CPU 0.08s WALL ( 364 calls) cdiaghg : 32.12s CPU 32.26s WALL ( 484 calls) cegterg:over : 5.32s CPU 5.29s WALL ( 364 calls) cegterg:upda : 3.34s CPU 3.34s WALL ( 364 calls) cegterg:last : 1.57s CPU 1.58s WALL ( 132 calls) cdiaghg:chol : 1.37s CPU 1.43s WALL ( 484 calls) cdiaghg:inve : 1.17s CPU 1.16s WALL ( 484 calls) cdiaghg:para : 2.51s CPU 2.48s WALL ( 968 calls) Called by h_psi: h_psi:vloc : 48.22s CPU 49.35s WALL ( 508 calls) h_psi:vnl : 13.60s CPU 13.79s WALL ( 508 calls) add_vuspsi : 6.95s CPU 7.17s WALL ( 508 calls) General routines calbec : 9.22s CPU 9.14s WALL ( 640 calls) fft : 0.38s CPU 0.39s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 54.50s CPU 55.79s WALL ( 322812 calls) interpolate : 0.13s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 37.48s CPU 38.43s WALL ( 323235 calls) PWSCF : 2m30.40s CPU 2m38.65s WALL This run was terminated on: 22:29:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=