Program PWSCF v.5.4.0 starts on 24Mar2017 at 11: 5:11 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 49 28 8 1918 834 136 Max 50 29 9 1922 867 141 Sum 3577 2065 621 138203 61145 9961 bravais-lattice index = 14 lattice parameter (alat) = 12.2245 a.u. unit-cell volume = 1404.3930 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 12.224460 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.313671 celldm(5)= -0.313671 celldm(6)= -0.372657 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.372657 0.927969 0.000000 ) a(3) = ( -0.313671 -0.463985 0.828450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.401584 0.603537 ) b(2) = ( 0.000000 1.077622 0.603537 ) b(3) = ( 0.000000 0.000000 1.207074 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4142248 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2414148), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4828297), wk = 0.0160000 k( 4) = ( 0.0000000 0.2155244 0.1207074), wk = 0.0320000 k( 5) = ( 0.0000000 0.2155244 0.3621222), wk = 0.0320000 k( 6) = ( 0.0000000 0.2155244 0.6035371), wk = 0.0160000 k( 7) = ( 0.0000000 0.4310488 0.2414148), wk = 0.0320000 k( 8) = ( 0.0000000 0.4310488 0.4828297), wk = 0.0320000 k( 9) = ( 0.0000000 0.4310488 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0803167 0.1207074), wk = 0.0320000 k( 11) = ( 0.2000000 0.0803167 0.3621222), wk = 0.0320000 k( 12) = ( 0.2000000 0.0803167 0.6035371), wk = 0.0160000 k( 13) = ( 0.2000000 0.2958411 0.2414148), wk = 0.0320000 k( 14) = ( 0.2000000 0.2958411 0.4828297), wk = 0.0320000 k( 15) = ( 0.2000000 0.2958411 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5113656 0.3621222), wk = 0.0320000 k( 17) = ( 0.2000000 0.5113656 0.6035371), wk = 0.0160000 k( 18) = ( 0.2000000 0.5113656 -0.1207074), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3507321 -0.1207074), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3507321 0.3621222), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3507321 -0.6035371), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1352077 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1352077 0.2414148), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1352077 0.4828297), wk = 0.0320000 k( 25) = ( 0.4000000 0.1606334 0.2414148), wk = 0.0320000 k( 26) = ( 0.4000000 0.1606334 0.4828297), wk = 0.0320000 k( 27) = ( 0.4000000 0.1606334 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3761579 0.3621222), wk = 0.0320000 k( 29) = ( 0.4000000 0.3761579 0.6035371), wk = 0.0160000 k( 30) = ( 0.4000000 0.3761579 -0.1207074), wk = 0.0320000 k( 31) = ( 0.4000000 0.5916823 0.4828297), wk = 0.0320000 k( 32) = ( 0.4000000 0.5916823 0.9656593), wk = 0.0320000 k( 33) = ( 0.4000000 0.5916823 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2704154 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2704154 0.2414148), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2704154 0.4828297), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0548910 0.1207074), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0548910 0.3621222), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0548910 0.6035371), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 138203 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61145 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 226, 96) NL pseudopotentials 0.44 Mb ( 113, 256) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1920) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 226, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.95394, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 37.0 secs total energy = -410.22561440 Ry Harris-Foulkes estimate = -412.08231365 Ry estimated scf accuracy < 2.60482308 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 4.4 total cpu time spent up to now is 61.3 secs total energy = -410.89774335 Ry Harris-Foulkes estimate = -411.99612911 Ry estimated scf accuracy < 2.21267676 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 1.2 total cpu time spent up to now is 75.7 secs total energy = -410.86236323 Ry Harris-Foulkes estimate = -411.07598340 Ry estimated scf accuracy < 0.32428608 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 104.3 secs total energy = -411.42925800 Ry Harris-Foulkes estimate = -411.62810738 Ry estimated scf accuracy < 0.89816358 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 118.7 secs total energy = -411.24988265 Ry Harris-Foulkes estimate = -411.43899178 Ry estimated scf accuracy < 0.52573000 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 140.4 secs total energy = -411.35792629 Ry Harris-Foulkes estimate = -411.35649787 Ry estimated scf accuracy < 0.01169899 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 6.6 total cpu time spent up to now is 161.5 secs total energy = -411.35344527 Ry Harris-Foulkes estimate = -411.35881480 Ry estimated scf accuracy < 0.01760347 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.6 total cpu time spent up to now is 177.2 secs total energy = -411.35278319 Ry Harris-Foulkes estimate = -411.35404255 Ry estimated scf accuracy < 0.00712648 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-06, avg # of iterations = 2.5 total cpu time spent up to now is 196.4 secs total energy = -411.35326811 Ry Harris-Foulkes estimate = -411.35364367 Ry estimated scf accuracy < 0.00207907 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.60E-06, avg # of iterations = 6.2 total cpu time spent up to now is 215.8 secs total energy = -411.35321857 Ry Harris-Foulkes estimate = -411.35334999 Ry estimated scf accuracy < 0.00113366 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.5 total cpu time spent up to now is 230.5 secs total energy = -411.35304457 Ry Harris-Foulkes estimate = -411.35326246 Ry estimated scf accuracy < 0.00076979 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-07, avg # of iterations = 4.4 total cpu time spent up to now is 250.1 secs total energy = -411.35318706 Ry Harris-Foulkes estimate = -411.35318148 Ry estimated scf accuracy < 0.00008854 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.0 total cpu time spent up to now is 270.6 secs total energy = -411.35318907 Ry Harris-Foulkes estimate = -411.35321754 Ry estimated scf accuracy < 0.00006041 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 3.1 total cpu time spent up to now is 288.9 secs total energy = -411.35319598 Ry Harris-Foulkes estimate = -411.35319844 Ry estimated scf accuracy < 0.00000872 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.8 total cpu time spent up to now is 310.7 secs total energy = -411.35319896 Ry Harris-Foulkes estimate = -411.35319979 Ry estimated scf accuracy < 0.00001002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 325.0 secs total energy = -411.35319513 Ry Harris-Foulkes estimate = -411.35319899 Ry estimated scf accuracy < 0.00000836 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.3 total cpu time spent up to now is 339.6 secs total energy = -411.35319507 Ry Harris-Foulkes estimate = -411.35319571 Ry estimated scf accuracy < 0.00000140 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 365.7 secs total energy = -411.35319652 Ry Harris-Foulkes estimate = -411.35319702 Ry estimated scf accuracy < 0.00000122 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 380.0 secs total energy = -411.35319670 Ry Harris-Foulkes estimate = -411.35319658 Ry estimated scf accuracy < 0.00000037 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 398.3 secs total energy = -411.35319662 Ry Harris-Foulkes estimate = -411.35319675 Ry estimated scf accuracy < 0.00000040 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 412.7 secs total energy = -411.35319659 Ry Harris-Foulkes estimate = -411.35319663 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 434.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7639 PWs) bands (ev): -21.3724 -21.3724 -21.3300 -21.3300 -18.0433 -18.0433 -17.4681 -17.4681 -15.7675 -15.7675 -15.7626 -15.7626 -15.5934 -15.5934 -14.9450 -14.9450 -14.9385 -14.9385 -14.9235 -14.9235 -6.4323 -6.4323 -6.2134 -6.2134 -6.0424 -6.0424 -5.4291 -5.4291 -5.4004 -5.4004 -5.2029 -5.2029 -5.1655 -5.1655 -4.7139 -4.7139 -4.1973 -4.1973 -4.1678 -4.1678 -4.1453 -4.1453 -2.0301 -2.0301 -1.9998 -1.9998 -1.8006 -1.8006 -1.1433 -1.1433 -0.4984 -0.4984 -0.4013 -0.4013 -0.3687 -0.3687 -0.0484 -0.0484 0.4906 0.4906 0.7852 0.7852 0.8066 0.8066 0.8067 0.8067 1.0572 1.0572 1.1206 1.1206 1.8577 1.8577 1.8608 1.8608 2.1431 2.1431 2.1432 2.1432 2.1987 2.1987 7.7659 7.7659 9.9776 9.9776 11.2149 11.2149 11.2415 11.2415 11.4190 11.4190 11.4390 11.4390 11.5099 11.5099 12.0059 12.0060 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 0.0000 0.0000 0.0000 0.0000 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 0.2414 ( 7628 PWs) bands (ev): -21.3679 -21.3679 -21.3337 -21.3337 -18.0025 -18.0025 -17.5439 -17.5439 -15.7538 -15.7518 -15.6687 -15.6682 -15.6197 -15.6169 -15.0093 -15.0090 -14.9312 -14.9285 -14.9213 -14.9188 -6.4150 -6.4126 -6.2067 -6.1807 -6.0029 -5.9998 -5.4527 -5.4223 -5.3662 -5.3464 -5.2061 -5.1995 -5.1551 -5.1440 -4.8465 -4.8435 -4.6623 -4.6295 -4.2098 -4.2043 -3.4669 -3.4658 -2.2227 -2.2220 -2.0165 -2.0124 -1.8162 -1.8113 -1.0803 -1.0691 -0.4811 -0.4803 -0.4593 -0.4568 -0.4143 -0.4131 0.0111 0.0126 0.5049 0.5085 0.6414 0.6467 0.7043 0.7066 0.8910 0.8937 1.0458 1.0461 1.2313 1.2349 1.8101 1.8151 1.8672 1.8683 2.1010 2.1060 2.1475 2.1544 2.2256 2.2350 8.1849 8.1850 10.1005 10.1044 10.9502 10.9552 11.0805 11.0841 11.2801 11.2950 11.3005 11.3089 11.4854 11.4854 11.6625 11.6650 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 0.0000 0.0000 0.0000 0.0000 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 0.4828 ( 7628 PWs) bands (ev): -21.3567 -21.3567 -21.3436 -21.3436 -17.8850 -17.8850 -17.7136 -17.7136 -15.7212 -15.7179 -15.6729 -15.6696 -15.4408 -15.4408 -15.1930 -15.1929 -14.9163 -14.9151 -14.9121 -14.9108 -6.3087 -6.2953 -6.2089 -6.1804 -5.9065 -5.8928 -5.6552 -5.6191 -5.3229 -5.2962 -5.2725 -5.2356 -5.1402 -5.1148 -5.0839 -5.0668 -4.5104 -4.4717 -4.3436 -4.3226 -2.8934 -2.8917 -2.5233 -2.5230 -2.0025 -1.9959 -1.9290 -1.9218 -0.9277 -0.9206 -0.6972 -0.6968 -0.5016 -0.4978 -0.4181 -0.4106 0.1729 0.1753 0.3964 0.3991 0.5487 0.5518 0.6160 0.6187 0.9626 0.9649 1.0133 1.0146 1.4550 1.4607 1.6745 1.6814 1.9257 1.9296 2.0221 2.0279 2.1765 2.1890 2.2210 2.2353 9.2091 9.2096 10.1258 10.1299 10.5239 10.5268 10.5823 10.5858 11.3335 11.3340 11.3638 11.3676 11.5720 11.5748 11.6594 11.6838 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 0.0000 0.0000 0.0000 0.0000 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 0.2155 0.1207 ( 7652 PWs) bands (ev): -21.3685 -21.3685 -21.3327 -21.3327 -18.0163 -18.0163 -17.5239 -17.5239 -15.7678 -15.7677 -15.7190 -15.7174 -15.5808 -15.5787 -14.9801 -14.9790 -14.9370 -14.9362 -14.9202 -14.9197 -6.4259 -6.4184 -6.2094 -6.1829 -6.0229 -6.0100 -5.4333 -5.4224 -5.3780 -5.3523 -5.2051 -5.1895 -5.1708 -5.1626 -4.9276 -4.9117 -4.4910 -4.4841 -4.1701 -4.1675 -3.6271 -3.6253 -2.1080 -2.0913 -2.0336 -2.0177 -1.8231 -1.8180 -1.1179 -1.1110 -0.4847 -0.4836 -0.4510 -0.4452 -0.4264 -0.4223 0.0451 0.0455 0.4444 0.4468 0.6766 0.6814 0.8192 0.8266 0.8557 0.8608 0.9804 0.9860 1.2490 1.2508 1.8501 1.8564 1.8571 1.8609 2.0923 2.0959 2.1152 2.1190 2.1978 2.2036 8.1720 8.1723 10.0597 10.0627 10.8424 10.8470 10.9138 10.9205 11.2761 11.2931 11.4417 11.4545 11.5688 11.5701 11.8092 11.8203 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 0.0000 0.0000 0.0000 0.0000 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 0.2155 0.3621 ( 7646 PWs) bands (ev): -21.3612 -21.3612 -21.3389 -21.3389 -17.9432 -17.9432 -17.6407 -17.6407 -15.7499 -15.7476 -15.6579 -15.6559 -15.5262 -15.5248 -15.0984 -15.0962 -14.9234 -14.9200 -14.9131 -14.9112 -6.3774 -6.3716 -6.1899 -6.1594 -5.9568 -5.9527 -5.5085 -5.4775 -5.3589 -5.3063 -5.2611 -5.2484 -5.1594 -5.1301 -5.0635 -5.0496 -4.5659 -4.5372 -4.2542 -4.2457 -3.1160 -3.1130 -2.3614 -2.3562 -2.0241 -2.0208 -1.8705 -1.8637 -0.9998 -0.9909 -0.6084 -0.6058 -0.5477 -0.5386 -0.4052 -0.3971 0.1317 0.1327 0.4379 0.4397 0.5350 0.5357 0.7409 0.7442 0.9349 0.9379 1.0005 1.0055 1.3799 1.3848 1.7551 1.7621 1.8882 1.8910 2.0462 2.0521 2.1339 2.1431 2.2121 2.2234 8.8771 8.8775 10.2013 10.2058 10.5215 10.5237 10.6614 10.6662 11.1707 11.1803 11.2973 11.3027 11.4481 11.4562 11.6790 11.6832 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 0.0000 0.0000 0.0000 0.0000 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 0.2155 0.6035 ( 7628 PWs) bands (ev): -21.3514 -21.3514 -21.3480 -21.3480 -17.8327 -17.8327 -17.7766 -17.7766 -15.7131 -15.7109 -15.6971 -15.6967 -15.3458 -15.3434 -15.2663 -15.2642 -14.9140 -14.9112 -14.9083 -14.9080 -6.2945 -6.2816 -6.1991 -6.1569 -5.9205 -5.8748 -5.7127 -5.6906 -5.3247 -5.2856 -5.2570 -5.2513 -5.1857 -5.1244 -5.0723 -5.0557 -4.4281 -4.4224 -4.3781 -4.3756 -2.7529 -2.7521 -2.5986 -2.5913 -1.9808 -1.9785 -1.9671 -1.9623 -0.8330 -0.8317 -0.8126 -0.8112 -0.5429 -0.5429 -0.4474 -0.4429 0.2415 0.2434 0.3265 0.3279 0.5930 0.5933 0.6430 0.6453 0.9771 0.9779 0.9925 0.9951 1.5735 1.5768 1.5911 1.5959 1.9506 1.9515 1.9939 1.9999 2.1727 2.1768 2.1869 2.1894 9.8528 9.8532 9.8697 9.8706 10.3047 10.3066 10.4570 10.4603 11.1100 11.1125 11.3202 11.3205 11.5326 11.5351 11.5554 11.5567 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 0.0000 0.0000 0.0000 0.0000 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 0.4310 0.2414 ( 7661 PWs) bands (ev): -21.3607 -21.3607 -21.3384 -21.3384 -17.9552 -17.9552 -17.6296 -17.6296 -15.7718 -15.7717 -15.6686 -15.6676 -15.5152 -15.5136 -15.0662 -15.0656 -14.9285 -14.9281 -14.9091 -14.9088 -6.3986 -6.3857 -6.1947 -6.1665 -5.9587 -5.9393 -5.4984 -5.4649 -5.3662 -5.3152 -5.2424 -5.2176 -5.1895 -5.1575 -5.1011 -5.0921 -4.5417 -4.5343 -4.1896 -4.1876 -3.1979 -3.1966 -2.2870 -2.2821 -1.9801 -1.9727 -1.8813 -1.8687 -1.0074 -1.0033 -0.7043 -0.7027 -0.5439 -0.5411 -0.3713 -0.3693 0.1821 0.1833 0.3835 0.3882 0.5390 0.5445 0.8422 0.8439 0.9205 0.9331 0.9364 0.9516 1.4344 1.4375 1.8022 1.8092 1.8670 1.8700 2.0004 2.0044 2.1040 2.1105 2.1761 2.1830 9.1322 9.1339 10.0946 10.1020 10.2692 10.2762 10.5923 10.5944 11.0656 11.0673 11.1933 11.2027 11.4490 11.4543 11.8137 11.8195 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 0.0000 0.0000 0.0000 0.0000 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 0.4310 0.4828 ( 7650 PWs) bands (ev): -21.3566 -21.3566 -21.3420 -21.3420 -17.9119 -17.9118 -17.6891 -17.6891 -15.7520 -15.7498 -15.6858 -15.6838 -15.4460 -15.4431 -15.1386 -15.1360 -14.9197 -14.9158 -14.9082 -14.9067 -6.3702 -6.3475 -6.1740 -6.1441 -5.9594 -5.9255 -5.5956 -5.5496 -5.3526 -5.3372 -5.2448 -5.2342 -5.2013 -5.1692 -5.0733 -5.0678 -4.4901 -4.4796 -4.2693 -4.2636 -3.0030 -3.0018 -2.3824 -2.3752 -1.9715 -1.9604 -1.9351 -1.9234 -0.9253 -0.9243 -0.7580 -0.7564 -0.6125 -0.6100 -0.3934 -0.3880 0.2056 0.2081 0.3807 0.3837 0.5618 0.5664 0.7702 0.7742 0.9406 0.9446 0.9750 0.9788 1.5096 1.5138 1.7079 1.7147 1.9039 1.9075 2.0026 2.0092 2.1157 2.1195 2.1621 2.1656 9.7623 9.7652 9.8221 9.8248 10.2448 10.2475 10.4393 10.4452 10.9768 10.9797 11.2309 11.2342 11.4612 11.4677 11.6348 11.6420 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 0.0000 0.0000 0.0000 0.0000 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 0.4310 0.0000 ( 7644 PWs) bands (ev): -21.3627 -21.3627 -21.3367 -21.3367 -17.9750 -17.9750 -17.5996 -17.5996 -15.7578 -15.7558 -15.7146 -15.7139 -15.5150 -15.5119 -15.0442 -15.0421 -14.9264 -14.9229 -14.9143 -14.9140 -6.4079 -6.3912 -6.1694 -6.1682 -6.0044 -5.9740 -5.4402 -5.4398 -5.3355 -5.3352 -5.2979 -5.2877 -5.1717 -5.1587 -5.0703 -5.0636 -4.4470 -4.4424 -4.2278 -4.2239 -3.3181 -3.3175 -2.2014 -2.2005 -1.9605 -1.9573 -1.9003 -1.8954 -1.0640 -1.0611 -0.6007 -0.5997 -0.5668 -0.5662 -0.3804 -0.3775 0.2113 0.2115 0.3076 0.3100 0.7002 0.7026 0.7532 0.7585 0.9262 0.9270 0.9376 0.9383 1.3950 1.3981 1.8068 1.8143 1.8986 1.8987 2.0180 2.0233 2.0792 2.0847 2.1703 2.1768 8.8398 8.8407 10.1509 10.1541 10.4733 10.4784 10.5291 10.5321 11.2018 11.2087 11.3509 11.3513 11.3991 11.4067 11.8417 11.8452 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 0.0000 0.0000 0.0000 0.0000 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 0.0803 0.1207 ( 7652 PWs) bands (ev): -21.3685 -21.3685 -21.3327 -21.3327 -18.0163 -18.0163 -17.5239 -17.5239 -15.7678 -15.7677 -15.7190 -15.7174 -15.5808 -15.5787 -14.9801 -14.9790 -14.9370 -14.9362 -14.9202 -14.9197 -6.4259 -6.4184 -6.2094 -6.1829 -6.0229 -6.0100 -5.4333 -5.4224 -5.3780 -5.3523 -5.2051 -5.1895 -5.1708 -5.1626 -4.9276 -4.9117 -4.4910 -4.4841 -4.1701 -4.1675 -3.6271 -3.6253 -2.1080 -2.0913 -2.0336 -2.0177 -1.8231 -1.8180 -1.1179 -1.1110 -0.4847 -0.4836 -0.4510 -0.4452 -0.4264 -0.4223 0.0451 0.0455 0.4444 0.4468 0.6766 0.6814 0.8192 0.8266 0.8557 0.8608 0.9804 0.9860 1.2490 1.2508 1.8501 1.8564 1.8571 1.8609 2.0923 2.0959 2.1152 2.1190 2.1978 2.2036 8.1720 8.1723 10.0597 10.0627 10.8424 10.8470 10.9138 10.9205 11.2761 11.2931 11.4417 11.4545 11.5688 11.5701 11.8092 11.8203 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 0.0000 0.0000 0.0000 0.0000 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 0.0803 0.3621 ( 7646 PWs) bands (ev): -21.3612 -21.3612 -21.3389 -21.3389 -17.9432 -17.9432 -17.6407 -17.6407 -15.7499 -15.7476 -15.6579 -15.6559 -15.5262 -15.5248 -15.0984 -15.0962 -14.9234 -14.9200 -14.9131 -14.9112 -6.3774 -6.3716 -6.1899 -6.1594 -5.9568 -5.9527 -5.5085 -5.4775 -5.3589 -5.3063 -5.2611 -5.2484 -5.1594 -5.1301 -5.0635 -5.0496 -4.5659 -4.5372 -4.2542 -4.2457 -3.1160 -3.1130 -2.3614 -2.3562 -2.0241 -2.0208 -1.8705 -1.8637 -0.9998 -0.9909 -0.6084 -0.6058 -0.5477 -0.5386 -0.4052 -0.3971 0.1317 0.1327 0.4379 0.4397 0.5350 0.5357 0.7409 0.7442 0.9349 0.9379 1.0005 1.0055 1.3799 1.3848 1.7551 1.7621 1.8882 1.8910 2.0462 2.0521 2.1339 2.1431 2.2121 2.2234 8.8771 8.8775 10.2013 10.2058 10.5215 10.5237 10.6614 10.6662 11.1707 11.1803 11.2972 11.3027 11.4481 11.4562 11.6790 11.6832 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 0.0000 0.0000 0.0000 0.0000 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 0.0803 0.6035 ( 7628 PWs) bands (ev): -21.3514 -21.3514 -21.3480 -21.3480 -17.8327 -17.8327 -17.7766 -17.7766 -15.7131 -15.7109 -15.6972 -15.6967 -15.3458 -15.3434 -15.2663 -15.2642 -14.9140 -14.9112 -14.9083 -14.9080 -6.2945 -6.2816 -6.1991 -6.1569 -5.9205 -5.8748 -5.7127 -5.6906 -5.3247 -5.2856 -5.2570 -5.2513 -5.1857 -5.1244 -5.0723 -5.0557 -4.4281 -4.4224 -4.3781 -4.3756 -2.7529 -2.7521 -2.5986 -2.5913 -1.9808 -1.9785 -1.9671 -1.9623 -0.8330 -0.8317 -0.8127 -0.8112 -0.5429 -0.5429 -0.4474 -0.4429 0.2415 0.2434 0.3265 0.3279 0.5930 0.5933 0.6430 0.6453 0.9771 0.9779 0.9925 0.9951 1.5735 1.5768 1.5911 1.5959 1.9506 1.9515 1.9939 1.9999 2.1727 2.1768 2.1869 2.1894 9.8528 9.8532 9.8697 9.8706 10.3047 10.3066 10.4570 10.4603 11.1100 11.1125 11.3202 11.3205 11.5327 11.5351 11.5554 11.5567 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 0.0000 0.0000 0.0000 0.0000 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 0.2958 0.2414 ( 7644 PWs) bands (ev): -21.3627 -21.3627 -21.3367 -21.3367 -17.9750 -17.9750 -17.5996 -17.5996 -15.7578 -15.7558 -15.7146 -15.7139 -15.5150 -15.5119 -15.0441 -15.0421 -14.9264 -14.9229 -14.9143 -14.9140 -6.4079 -6.3912 -6.1694 -6.1682 -6.0044 -5.9740 -5.4402 -5.4398 -5.3355 -5.3352 -5.2979 -5.2877 -5.1717 -5.1587 -5.0703 -5.0636 -4.4470 -4.4424 -4.2278 -4.2239 -3.3181 -3.3175 -2.2014 -2.2005 -1.9605 -1.9573 -1.9003 -1.8953 -1.0640 -1.0611 -0.6007 -0.5997 -0.5668 -0.5662 -0.3804 -0.3775 0.2113 0.2115 0.3076 0.3100 0.7002 0.7026 0.7532 0.7585 0.9262 0.9270 0.9376 0.9383 1.3950 1.3981 1.8068 1.8143 1.8986 1.8987 2.0180 2.0233 2.0792 2.0847 2.1703 2.1768 8.8398 8.8407 10.1509 10.1541 10.4733 10.4784 10.5291 10.5321 11.2018 11.2087 11.3509 11.3513 11.3991 11.4067 11.8417 11.8452 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 0.0000 0.0000 0.0000 0.0000 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 0.2958 0.4828 ( 7642 PWs) bands (ev): -21.3543 -21.3543 -21.3444 -21.3444 -17.8770 -17.8770 -17.7359 -17.7359 -15.7174 -15.7143 -15.6764 -15.6745 -15.4134 -15.4123 -15.2109 -15.2101 -14.9129 -14.9077 -14.9068 -14.9052 -6.3591 -6.3354 -6.1669 -6.1493 -5.9633 -5.9549 -5.6390 -5.5879 -5.3264 -5.3261 -5.2661 -5.2640 -5.1595 -5.1214 -5.0158 -5.0116 -4.5086 -4.4965 -4.3731 -4.3643 -2.8244 -2.8230 -2.4745 -2.4697 -1.9782 -1.9764 -1.9596 -1.9525 -0.9136 -0.9123 -0.7471 -0.7454 -0.5753 -0.5723 -0.4405 -0.4384 0.3507 0.3516 0.3999 0.4021 0.5701 0.5720 0.5801 0.5806 0.9621 0.9621 0.9695 0.9711 1.5110 1.5186 1.6603 1.6689 1.9568 1.9585 2.0031 2.0087 2.1179 2.1275 2.1729 2.1820 9.6288 9.6289 10.1873 10.1875 10.2424 10.2493 10.2813 10.2842 11.0940 11.0975 11.1761 11.1765 11.5628 11.5666 11.5824 11.5828 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 0.0000 0.0000 0.0000 0.0000 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 0.2958-0.0000 ( 7635 PWs) bands (ev): -21.3660 -21.3660 -21.3338 -21.3338 -18.0092 -18.0092 -17.5403 -17.5403 -15.7756 -15.7756 -15.7716 -15.7716 -15.5095 -15.5095 -14.9639 -14.9639 -14.9371 -14.9371 -14.9323 -14.9323 -6.3761 -6.3761 -6.2023 -6.2023 -6.0355 -6.0355 -5.4104 -5.4104 -5.3679 -5.3679 -5.1885 -5.1885 -5.1753 -5.1753 -5.1609 -5.1609 -4.1723 -4.1723 -4.1601 -4.1601 -3.7457 -3.7457 -1.9940 -1.9940 -1.9542 -1.9542 -1.9368 -1.9368 -1.1332 -1.1332 -0.5230 -0.5230 -0.5090 -0.5090 -0.4311 -0.4311 0.1565 0.1565 0.2825 0.2825 0.7713 0.7713 0.8686 0.8686 0.8916 0.8916 0.8990 0.8990 1.3455 1.3455 1.8734 1.8734 1.8827 1.8827 2.0643 2.0643 2.0703 2.0703 2.1019 2.1019 8.5082 8.5082 10.0816 10.0816 10.5988 10.5988 10.6036 10.6036 11.2397 11.2397 11.5701 11.5701 11.6682 11.6682 11.6865 11.6865 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 0.0000 0.0000 0.0000 0.0000 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 0.5114 0.3621 ( 7650 PWs) bands (ev): -21.3566 -21.3566 -21.3420 -21.3420 -17.9119 -17.9118 -17.6891 -17.6891 -15.7520 -15.7498 -15.6858 -15.6838 -15.4460 -15.4431 -15.1386 -15.1360 -14.9197 -14.9158 -14.9082 -14.9067 -6.3702 -6.3475 -6.1740 -6.1441 -5.9594 -5.9255 -5.5956 -5.5496 -5.3526 -5.3372 -5.2448 -5.2342 -5.2013 -5.1692 -5.0733 -5.0678 -4.4901 -4.4796 -4.2693 -4.2636 -3.0030 -3.0018 -2.3824 -2.3752 -1.9715 -1.9604 -1.9351 -1.9234 -0.9253 -0.9243 -0.7580 -0.7564 -0.6125 -0.6100 -0.3934 -0.3880 0.2056 0.2081 0.3807 0.3837 0.5618 0.5664 0.7702 0.7742 0.9406 0.9446 0.9750 0.9788 1.5096 1.5138 1.7079 1.7147 1.9039 1.9075 2.0026 2.0092 2.1157 2.1195 2.1621 2.1656 9.7623 9.7652 9.8221 9.8248 10.2448 10.2475 10.4393 10.4452 10.9768 10.9797 11.2309 11.2342 11.4612 11.4677 11.6348 11.6420 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 0.0000 0.0000 0.0000 0.0000 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 0.5114 0.6035 ( 7642 PWs) bands (ev): -21.3543 -21.3543 -21.3444 -21.3444 -17.8770 -17.8770 -17.7359 -17.7359 -15.7174 -15.7143 -15.6764 -15.6745 -15.4134 -15.4123 -15.2109 -15.2101 -14.9129 -14.9077 -14.9068 -14.9052 -6.3591 -6.3354 -6.1669 -6.1493 -5.9633 -5.9549 -5.6390 -5.5880 -5.3264 -5.3261 -5.2661 -5.2640 -5.1595 -5.1214 -5.0158 -5.0116 -4.5086 -4.4965 -4.3731 -4.3643 -2.8244 -2.8230 -2.4745 -2.4697 -1.9782 -1.9764 -1.9596 -1.9525 -0.9136 -0.9123 -0.7471 -0.7454 -0.5753 -0.5723 -0.4405 -0.4384 0.3507 0.3516 0.3999 0.4021 0.5701 0.5720 0.5801 0.5806 0.9621 0.9621 0.9695 0.9711 1.5110 1.5186 1.6603 1.6689 1.9568 1.9585 2.0031 2.0087 2.1179 2.1275 2.1729 2.1820 9.6288 9.6289 10.1873 10.1875 10.2424 10.2493 10.2813 10.2842 11.0940 11.0975 11.1761 11.1765 11.5628 11.5666 11.5824 11.5828 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 0.0000 0.0000 0.0000 0.0000 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 0.5114-0.1207 ( 7627 PWs) bands (ev): -21.3593 -21.3593 -21.3392 -21.3392 -17.9475 -17.9475 -17.6336 -17.6336 -15.7790 -15.7788 -15.7499 -15.7480 -15.4351 -15.4323 -15.0570 -15.0546 -14.9288 -14.9275 -14.9184 -14.9158 -6.3358 -6.3073 -6.1853 -6.1421 -6.0199 -5.9699 -5.5202 -5.4677 -5.3694 -5.3388 -5.3220 -5.3100 -5.1751 -5.1695 -5.1560 -5.1504 -4.3102 -4.3028 -4.1765 -4.1747 -3.3064 -3.3047 -2.2476 -2.2446 -1.9417 -1.9343 -1.9236 -1.9173 -1.0086 -1.0072 -0.6704 -0.6626 -0.6150 -0.6103 -0.4332 -0.4257 0.1098 0.1124 0.2649 0.2659 0.7022 0.7056 0.8760 0.8802 0.9457 0.9548 0.9699 0.9746 1.4988 1.5002 1.8090 1.8169 1.8441 1.8527 1.9967 2.0038 2.0863 2.0918 2.1088 2.1148 9.3294 9.3309 10.1707 10.1748 10.2797 10.2832 10.4237 10.4284 10.9973 11.0052 11.1598 11.1609 11.4221 11.4277 11.7957 11.8032 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3507-0.1207 ( 7646 PWs) bands (ev): -21.3612 -21.3612 -21.3389 -21.3389 -17.9432 -17.9432 -17.6407 -17.6407 -15.7499 -15.7476 -15.6579 -15.6559 -15.5262 -15.5248 -15.0984 -15.0962 -14.9234 -14.9200 -14.9131 -14.9112 -6.3774 -6.3716 -6.1899 -6.1594 -5.9568 -5.9527 -5.5085 -5.4775 -5.3589 -5.3063 -5.2611 -5.2484 -5.1594 -5.1301 -5.0635 -5.0496 -4.5659 -4.5372 -4.2542 -4.2457 -3.1160 -3.1130 -2.3614 -2.3562 -2.0241 -2.0208 -1.8705 -1.8637 -0.9998 -0.9909 -0.6084 -0.6058 -0.5477 -0.5386 -0.4052 -0.3971 0.1317 0.1327 0.4379 0.4397 0.5350 0.5357 0.7409 0.7442 0.9349 0.9379 1.0005 1.0055 1.3799 1.3848 1.7551 1.7621 1.8882 1.8910 2.0462 2.0521 2.1339 2.1431 2.2121 2.2234 8.8771 8.8775 10.2013 10.2058 10.5215 10.5237 10.6614 10.6662 11.1707 11.1803 11.2972 11.3027 11.4481 11.4562 11.6790 11.6832 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3507 0.3621 ( 7628 PWs) bands (ev): -21.3573 -21.3573 -21.3420 -21.3420 -17.9056 -17.9056 -17.6849 -17.6849 -15.7761 -15.7761 -15.7003 -15.6972 -15.4279 -15.4241 -15.1228 -15.1194 -14.9277 -14.9253 -14.9108 -14.9085 -6.3245 -6.3030 -6.1863 -6.1465 -5.9412 -5.9152 -5.5820 -5.5546 -5.3893 -5.3151 -5.2376 -5.2137 -5.2017 -5.1904 -5.1610 -5.1393 -4.4555 -4.4305 -4.1855 -4.1849 -3.0466 -3.0419 -2.4318 -2.4231 -2.0495 -2.0425 -1.8710 -1.8617 -0.9072 -0.8987 -0.7094 -0.7084 -0.6268 -0.6165 -0.4298 -0.4193 0.0783 0.0801 0.2814 0.2834 0.6352 0.6381 0.8716 0.8743 0.9412 0.9585 1.0080 1.0229 1.4682 1.4733 1.7849 1.7891 1.8081 1.8108 2.0303 2.0361 2.1313 2.1386 2.1763 2.1870 9.3938 9.3950 10.1942 10.2009 10.2724 10.2798 10.6500 10.6600 10.9224 10.9283 11.1294 11.1388 11.3778 11.3846 11.6139 11.6163 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3507-0.6035 ( 7631 PWs) bands (ev): -21.3539 -21.3539 -21.3450 -21.3450 -17.8712 -17.8712 -17.7235 -17.7234 -15.7636 -15.7618 -15.7516 -15.7503 -15.3469 -15.3433 -15.1652 -15.1617 -14.9200 -14.9176 -14.9152 -14.9137 -6.2651 -6.2446 -6.1569 -6.1259 -5.9592 -5.9053 -5.6902 -5.6701 -5.3376 -5.3346 -5.2843 -5.2727 -5.2011 -5.1940 -5.1444 -5.1425 -4.2954 -4.2879 -4.2420 -4.2351 -2.9852 -2.9804 -2.4958 -2.4866 -1.9723 -1.9702 -1.9517 -1.9515 -0.8610 -0.8596 -0.7559 -0.7531 -0.6344 -0.6298 -0.4880 -0.4818 0.0612 0.0625 0.2127 0.2141 0.7356 0.7361 0.8497 0.8513 0.9843 0.9846 1.0200 1.0216 1.5923 1.5929 1.6741 1.6795 1.8723 1.8733 1.9742 1.9812 2.1389 2.1418 2.1493 2.1519 10.0295 10.0303 10.0662 10.0670 10.1117 10.1119 10.4855 10.4901 10.9076 10.9100 10.9724 10.9729 11.1532 11.1577 11.5862 11.5863 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1352 0.0000 ( 7628 PWs) bands (ev): -21.3679 -21.3679 -21.3337 -21.3337 -18.0025 -18.0025 -17.5439 -17.5439 -15.7538 -15.7518 -15.6687 -15.6682 -15.6197 -15.6169 -15.0093 -15.0090 -14.9312 -14.9285 -14.9213 -14.9188 -6.4150 -6.4126 -6.2067 -6.1807 -6.0029 -5.9998 -5.4527 -5.4223 -5.3662 -5.3464 -5.2061 -5.1995 -5.1551 -5.1440 -4.8465 -4.8435 -4.6623 -4.6295 -4.2098 -4.2043 -3.4669 -3.4658 -2.2227 -2.2220 -2.0165 -2.0124 -1.8162 -1.8113 -1.0803 -1.0691 -0.4811 -0.4803 -0.4593 -0.4568 -0.4143 -0.4131 0.0111 0.0126 0.5049 0.5085 0.6414 0.6467 0.7043 0.7066 0.8910 0.8937 1.0458 1.0461 1.2313 1.2349 1.8101 1.8151 1.8672 1.8683 2.1010 2.1060 2.1475 2.1544 2.2256 2.2350 8.1849 8.1850 10.1005 10.1044 10.9502 10.9552 11.0805 11.0841 11.2801 11.2950 11.3005 11.3089 11.4854 11.4854 11.6625 11.6650 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1352 0.2414 ( 7658 PWs) bands (ev): -21.3643 -21.3643 -21.3366 -21.3366 -17.9672 -17.9672 -17.5985 -17.5985 -15.7692 -15.7692 -15.6479 -15.6447 -15.5719 -15.5690 -15.0505 -15.0467 -14.9331 -14.9309 -14.9160 -14.9146 -6.3883 -6.3775 -6.1999 -6.1595 -5.9776 -5.9694 -5.4491 -5.4284 -5.3658 -5.3159 -5.2039 -5.1878 -5.1750 -5.1647 -5.0683 -5.0605 -4.5936 -4.5595 -4.1814 -4.1804 -3.2727 -3.2671 -2.2921 -2.2858 -2.1067 -2.1048 -1.7972 -1.7926 -1.0161 -1.0002 -0.5572 -0.5490 -0.5217 -0.5214 -0.4066 -0.4052 0.0343 0.0353 0.4166 0.4195 0.5543 0.5573 0.8617 0.8645 0.8740 0.8869 1.0451 1.0548 1.2944 1.2983 1.8078 1.8113 1.8323 1.8416 2.0993 2.0997 2.1368 2.1404 2.2241 2.2343 8.5399 8.5400 10.1840 10.1890 10.8364 10.8367 10.9139 10.9154 11.0325 11.0347 11.3043 11.3079 11.4885 11.4931 11.8393 11.8470 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1352 0.4828 ( 7637 PWs) bands (ev): -21.3552 -21.3552 -21.3446 -21.3446 -17.8677 -17.8677 -17.7282 -17.7281 -15.7543 -15.7521 -15.7059 -15.7025 -15.3839 -15.3803 -15.1882 -15.1843 -14.9210 -14.9184 -14.9113 -14.9097 -6.2799 -6.2584 -6.1943 -6.1592 -5.9060 -5.8871 -5.6736 -5.6530 -5.3542 -5.2790 -5.2591 -5.2352 -5.1916 -5.1749 -5.1338 -5.1270 -4.4290 -4.3981 -4.2632 -4.2481 -2.8923 -2.8849 -2.5541 -2.5465 -2.0440 -2.0412 -1.9061 -1.9022 -0.8837 -0.8735 -0.7257 -0.7225 -0.5606 -0.5590 -0.4633 -0.4573 0.1056 0.1069 0.2273 0.2293 0.6718 0.6737 0.7932 0.7955 0.9656 0.9732 1.0181 1.0280 1.4820 1.4879 1.6844 1.6913 1.8940 1.9000 2.0131 2.0185 2.1622 2.1720 2.1974 2.2096 9.4205 9.4209 10.1922 10.1961 10.5145 10.5194 10.5486 10.5540 11.0612 11.0648 11.1592 11.1610 11.3219 11.3267 11.4978 11.5032 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 0.0000 0.0000 0.0000 0.0000 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 0.1606 0.2414 ( 7661 PWs) bands (ev): -21.3607 -21.3607 -21.3384 -21.3384 -17.9552 -17.9552 -17.6296 -17.6296 -15.7718 -15.7717 -15.6686 -15.6676 -15.5152 -15.5136 -15.0662 -15.0656 -14.9285 -14.9281 -14.9091 -14.9088 -6.3986 -6.3857 -6.1947 -6.1665 -5.9587 -5.9393 -5.4984 -5.4649 -5.3662 -5.3152 -5.2424 -5.2176 -5.1895 -5.1575 -5.1011 -5.0921 -4.5417 -4.5343 -4.1896 -4.1876 -3.1979 -3.1966 -2.2870 -2.2821 -1.9801 -1.9727 -1.8813 -1.8687 -1.0074 -1.0033 -0.7042 -0.7027 -0.5439 -0.5411 -0.3713 -0.3693 0.1821 0.1833 0.3835 0.3882 0.5390 0.5445 0.8422 0.8439 0.9205 0.9331 0.9364 0.9516 1.4344 1.4375 1.8022 1.8092 1.8670 1.8700 2.0004 2.0044 2.1040 2.1105 2.1761 2.1830 9.1322 9.1339 10.0946 10.1020 10.2692 10.2762 10.5923 10.5944 11.0656 11.0673 11.1933 11.2027 11.4490 11.4543 11.8137 11.8195 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 0.0000 0.0000 0.0000 0.0000 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 0.1606 0.4828 ( 7650 PWs) bands (ev): -21.3566 -21.3566 -21.3420 -21.3420 -17.9119 -17.9118 -17.6891 -17.6891 -15.7520 -15.7498 -15.6858 -15.6838 -15.4460 -15.4431 -15.1386 -15.1360 -14.9197 -14.9158 -14.9082 -14.9067 -6.3702 -6.3475 -6.1740 -6.1441 -5.9594 -5.9255 -5.5956 -5.5496 -5.3526 -5.3372 -5.2448 -5.2342 -5.2013 -5.1692 -5.0733 -5.0678 -4.4901 -4.4796 -4.2693 -4.2636 -3.0030 -3.0018 -2.3824 -2.3752 -1.9715 -1.9604 -1.9351 -1.9234 -0.9252 -0.9243 -0.7580 -0.7565 -0.6125 -0.6100 -0.3935 -0.3880 0.2056 0.2081 0.3807 0.3837 0.5618 0.5664 0.7702 0.7742 0.9406 0.9446 0.9750 0.9788 1.5096 1.5138 1.7079 1.7147 1.9039 1.9075 2.0026 2.0092 2.1157 2.1195 2.1621 2.1656 9.7623 9.7652 9.8221 9.8248 10.2448 10.2475 10.4393 10.4452 10.9768 10.9797 11.2309 11.2342 11.4612 11.4677 11.6348 11.6420 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 0.0000 0.0000 0.0000 0.0000 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 0.1606-0.0000 ( 7644 PWs) bands (ev): -21.3627 -21.3627 -21.3367 -21.3367 -17.9750 -17.9750 -17.5996 -17.5996 -15.7578 -15.7558 -15.7146 -15.7140 -15.5150 -15.5119 -15.0441 -15.0421 -14.9264 -14.9229 -14.9143 -14.9140 -6.4079 -6.3912 -6.1694 -6.1682 -6.0044 -5.9740 -5.4402 -5.4398 -5.3355 -5.3352 -5.2979 -5.2877 -5.1717 -5.1587 -5.0703 -5.0636 -4.4470 -4.4424 -4.2278 -4.2239 -3.3181 -3.3175 -2.2014 -2.2005 -1.9605 -1.9573 -1.9003 -1.8953 -1.0640 -1.0611 -0.6007 -0.5997 -0.5668 -0.5662 -0.3804 -0.3775 0.2113 0.2115 0.3076 0.3100 0.7002 0.7026 0.7532 0.7585 0.9262 0.9270 0.9376 0.9383 1.3950 1.3981 1.8068 1.8143 1.8986 1.8987 2.0180 2.0233 2.0792 2.0847 2.1703 2.1768 8.8398 8.8407 10.1509 10.1541 10.4733 10.4784 10.5291 10.5321 11.2018 11.2087 11.3509 11.3513 11.3991 11.4067 11.8417 11.8453 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 0.0000 0.0000 0.0000 0.0000 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 0.3762 0.3621 ( 7650 PWs) bands (ev): -21.3566 -21.3566 -21.3420 -21.3420 -17.9119 -17.9118 -17.6891 -17.6891 -15.7520 -15.7498 -15.6858 -15.6838 -15.4460 -15.4431 -15.1386 -15.1360 -14.9197 -14.9158 -14.9082 -14.9067 -6.3702 -6.3475 -6.1740 -6.1441 -5.9594 -5.9255 -5.5956 -5.5496 -5.3526 -5.3372 -5.2448 -5.2342 -5.2013 -5.1692 -5.0733 -5.0678 -4.4901 -4.4796 -4.2693 -4.2636 -3.0030 -3.0018 -2.3824 -2.3752 -1.9715 -1.9604 -1.9351 -1.9234 -0.9253 -0.9243 -0.7580 -0.7565 -0.6125 -0.6100 -0.3935 -0.3880 0.2056 0.2081 0.3807 0.3837 0.5618 0.5664 0.7702 0.7742 0.9406 0.9446 0.9750 0.9788 1.5096 1.5138 1.7079 1.7147 1.9039 1.9075 2.0026 2.0092 2.1157 2.1195 2.1621 2.1656 9.7623 9.7652 9.8221 9.8248 10.2448 10.2475 10.4393 10.4452 10.9768 10.9797 11.2309 11.2342 11.4612 11.4677 11.6348 11.6420 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 0.0000 0.0000 0.0000 0.0000 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 0.3762 0.6035 ( 7642 PWs) bands (ev): -21.3543 -21.3543 -21.3444 -21.3444 -17.8770 -17.8770 -17.7359 -17.7359 -15.7174 -15.7143 -15.6764 -15.6745 -15.4134 -15.4123 -15.2109 -15.2101 -14.9129 -14.9077 -14.9068 -14.9052 -6.3591 -6.3354 -6.1669 -6.1493 -5.9633 -5.9549 -5.6390 -5.5879 -5.3264 -5.3261 -5.2661 -5.2640 -5.1595 -5.1214 -5.0158 -5.0116 -4.5086 -4.4965 -4.3731 -4.3643 -2.8244 -2.8230 -2.4745 -2.4697 -1.9782 -1.9764 -1.9596 -1.9525 -0.9136 -0.9123 -0.7471 -0.7454 -0.5753 -0.5723 -0.4405 -0.4384 0.3507 0.3516 0.3999 0.4021 0.5701 0.5720 0.5801 0.5806 0.9621 0.9621 0.9695 0.9711 1.5110 1.5186 1.6603 1.6689 1.9568 1.9585 2.0031 2.0087 2.1179 2.1275 2.1729 2.1820 9.6288 9.6289 10.1873 10.1875 10.2424 10.2493 10.2813 10.2842 11.0940 11.0975 11.1761 11.1765 11.5628 11.5666 11.5824 11.5828 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 0.0000 0.0000 0.0000 0.0000 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 0.3762-0.1207 ( 7627 PWs) bands (ev): -21.3593 -21.3593 -21.3392 -21.3392 -17.9475 -17.9475 -17.6336 -17.6336 -15.7790 -15.7788 -15.7499 -15.7480 -15.4351 -15.4323 -15.0570 -15.0546 -14.9288 -14.9275 -14.9184 -14.9158 -6.3358 -6.3073 -6.1853 -6.1421 -6.0199 -5.9699 -5.5202 -5.4677 -5.3694 -5.3388 -5.3220 -5.3100 -5.1751 -5.1695 -5.1560 -5.1504 -4.3102 -4.3028 -4.1765 -4.1747 -3.3064 -3.3047 -2.2476 -2.2446 -1.9417 -1.9343 -1.9236 -1.9173 -1.0086 -1.0072 -0.6704 -0.6626 -0.6150 -0.6103 -0.4332 -0.4257 0.1098 0.1124 0.2649 0.2659 0.7022 0.7056 0.8760 0.8802 0.9457 0.9548 0.9699 0.9746 1.4988 1.5002 1.8090 1.8169 1.8441 1.8527 1.9967 2.0038 2.0863 2.0918 2.1088 2.1148 9.3294 9.3309 10.1707 10.1748 10.2797 10.2832 10.4237 10.4284 10.9973 11.0052 11.1598 11.1609 11.4221 11.4277 11.7957 11.8032 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 0.0000 0.0000 0.0000 0.0000 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 0.5917 0.4828 ( 7628 PWs) bands (ev): -21.3514 -21.3514 -21.3480 -21.3480 -17.8327 -17.8327 -17.7766 -17.7766 -15.7131 -15.7109 -15.6972 -15.6967 -15.3458 -15.3434 -15.2663 -15.2642 -14.9140 -14.9112 -14.9083 -14.9080 -6.2945 -6.2816 -6.1991 -6.1569 -5.9205 -5.8748 -5.7127 -5.6906 -5.3247 -5.2856 -5.2570 -5.2513 -5.1857 -5.1244 -5.0723 -5.0557 -4.4281 -4.4224 -4.3781 -4.3756 -2.7529 -2.7521 -2.5986 -2.5913 -1.9808 -1.9785 -1.9671 -1.9623 -0.8330 -0.8317 -0.8127 -0.8112 -0.5429 -0.5429 -0.4474 -0.4429 0.2415 0.2434 0.3265 0.3279 0.5930 0.5933 0.6430 0.6453 0.9771 0.9779 0.9925 0.9951 1.5735 1.5768 1.5911 1.5959 1.9506 1.9515 1.9939 1.9999 2.1727 2.1768 2.1869 2.1894 9.8528 9.8532 9.8697 9.8706 10.3047 10.3066 10.4570 10.4603 11.1100 11.1125 11.3202 11.3205 11.5326 11.5351 11.5554 11.5567 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 0.0000 0.0000 0.0000 0.0000 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 0.5917 0.9657 ( 7631 PWs) bands (ev): -21.3539 -21.3539 -21.3450 -21.3450 -17.8712 -17.8712 -17.7235 -17.7234 -15.7636 -15.7618 -15.7516 -15.7503 -15.3469 -15.3433 -15.1652 -15.1617 -14.9200 -14.9176 -14.9152 -14.9137 -6.2651 -6.2446 -6.1569 -6.1259 -5.9592 -5.9053 -5.6902 -5.6701 -5.3376 -5.3346 -5.2843 -5.2727 -5.2011 -5.1940 -5.1444 -5.1425 -4.2954 -4.2879 -4.2420 -4.2351 -2.9852 -2.9804 -2.4958 -2.4866 -1.9723 -1.9702 -1.9517 -1.9515 -0.8610 -0.8596 -0.7559 -0.7531 -0.6344 -0.6298 -0.4880 -0.4818 0.0612 0.0625 0.2127 0.2141 0.7356 0.7361 0.8497 0.8513 0.9843 0.9846 1.0200 1.0216 1.5923 1.5929 1.6741 1.6795 1.8723 1.8733 1.9742 1.9812 2.1389 2.1418 2.1493 2.1519 10.0295 10.0303 10.0662 10.0670 10.1117 10.1119 10.4855 10.4901 10.9076 10.9100 10.9724 10.9729 11.1532 11.1577 11.5862 11.5863 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 0.0000 0.0000 0.0000 0.0000 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 0.5917-0.0000 ( 7627 PWs) bands (ev): -21.3548 -21.3548 -21.3438 -21.3438 -17.8843 -17.8843 -17.7010 -17.7010 -15.7884 -15.7884 -15.7869 -15.7869 -15.3281 -15.3281 -15.1152 -15.1152 -14.9245 -14.9245 -14.9226 -14.9226 -6.1586 -6.1586 -6.1557 -6.1557 -6.0059 -6.0059 -5.6562 -5.6562 -5.3644 -5.3644 -5.3388 -5.3388 -5.1776 -5.1776 -5.1763 -5.1763 -4.1656 -4.1656 -4.1631 -4.1631 -3.1458 -3.1458 -2.4545 -2.4545 -1.9553 -1.9553 -1.9441 -1.9441 -0.8936 -0.8936 -0.6450 -0.6450 -0.6369 -0.6369 -0.6046 -0.6046 -0.0172 -0.0172 0.1581 0.1581 0.7799 0.7799 0.8989 0.8989 1.0400 1.0400 1.0414 1.0414 1.6440 1.6440 1.7896 1.7896 1.7971 1.7971 1.8989 1.8989 2.1205 2.1205 2.1245 2.1245 9.8901 9.8901 10.2639 10.2639 10.2646 10.2646 10.4048 10.4048 10.8151 10.8151 10.8291 10.8291 11.0623 11.0623 11.6406 11.6407 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2704-0.0000 ( 7628 PWs) bands (ev): -21.3567 -21.3567 -21.3436 -21.3436 -17.8850 -17.8850 -17.7136 -17.7136 -15.7212 -15.7179 -15.6729 -15.6696 -15.4408 -15.4408 -15.1930 -15.1929 -14.9163 -14.9151 -14.9121 -14.9108 -6.3087 -6.2953 -6.2089 -6.1804 -5.9065 -5.8928 -5.6552 -5.6191 -5.3229 -5.2962 -5.2725 -5.2356 -5.1402 -5.1148 -5.0839 -5.0668 -4.5104 -4.4717 -4.3436 -4.3226 -2.8934 -2.8917 -2.5233 -2.5230 -2.0025 -1.9959 -1.9290 -1.9218 -0.9277 -0.9206 -0.6972 -0.6968 -0.5016 -0.4978 -0.4181 -0.4106 0.1729 0.1753 0.3964 0.3991 0.5487 0.5518 0.6160 0.6187 0.9626 0.9649 1.0133 1.0146 1.4550 1.4607 1.6745 1.6814 1.9257 1.9296 2.0221 2.0279 2.1765 2.1890 2.2210 2.2353 9.2091 9.2096 10.1258 10.1299 10.5239 10.5268 10.5823 10.5858 11.3335 11.3340 11.3638 11.3676 11.5721 11.5748 11.6842 11.6917 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2704 0.2414 ( 7637 PWs) bands (ev): -21.3552 -21.3552 -21.3446 -21.3446 -17.8677 -17.8677 -17.7282 -17.7281 -15.7543 -15.7521 -15.7059 -15.7025 -15.3839 -15.3803 -15.1882 -15.1843 -14.9210 -14.9184 -14.9113 -14.9097 -6.2799 -6.2584 -6.1943 -6.1592 -5.9060 -5.8871 -5.6736 -5.6530 -5.3542 -5.2790 -5.2591 -5.2352 -5.1916 -5.1749 -5.1338 -5.1270 -4.4290 -4.3981 -4.2632 -4.2481 -2.8923 -2.8849 -2.5541 -2.5465 -2.0440 -2.0413 -1.9061 -1.9022 -0.8837 -0.8735 -0.7257 -0.7225 -0.5606 -0.5590 -0.4633 -0.4573 0.1056 0.1069 0.2273 0.2293 0.6718 0.6737 0.7932 0.7955 0.9656 0.9732 1.0181 1.0280 1.4820 1.4879 1.6844 1.6913 1.8940 1.9000 2.0131 2.0185 2.1622 2.1720 2.1974 2.2096 9.4205 9.4209 10.1922 10.1961 10.5145 10.5194 10.5486 10.5540 11.0612 11.0648 11.1593 11.1610 11.3219 11.3267 11.4977 11.5033 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2704 0.4828 ( 7642 PWs) bands (ev): -21.3515 -21.3515 -21.3475 -21.3475 -17.8225 -17.8225 -17.7687 -17.7686 -15.7860 -15.7859 -15.7645 -15.7625 -15.2768 -15.2735 -15.2013 -15.1988 -14.9241 -14.9223 -14.9161 -14.9140 -6.1922 -6.1700 -6.1558 -6.1269 -5.8962 -5.8748 -5.7787 -5.7784 -5.3790 -5.3197 -5.3020 -5.2919 -5.2001 -5.1971 -5.1737 -5.1619 -4.2588 -4.2408 -4.1699 -4.1698 -2.8459 -2.8403 -2.6937 -2.6859 -2.0131 -2.0108 -1.9332 -1.9305 -0.8034 -0.8034 -0.7014 -0.7007 -0.6888 -0.6836 -0.5568 -0.5538 0.0420 0.0424 0.0782 0.0783 0.8087 0.8104 0.8605 0.8625 1.0214 1.0313 1.0522 1.0640 1.6034 1.6084 1.7678 1.7692 1.7881 1.7948 1.9291 1.9315 2.1492 2.1521 2.1596 2.1666 9.9302 9.9303 10.2637 10.2666 10.4808 10.4834 10.5120 10.5146 10.6570 10.6589 10.7707 10.7713 11.1529 11.1570 11.1935 11.1942 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0549 0.1207 ( 7646 PWs) bands (ev): -21.3612 -21.3612 -21.3389 -21.3389 -17.9432 -17.9432 -17.6407 -17.6407 -15.7499 -15.7476 -15.6579 -15.6559 -15.5262 -15.5248 -15.0984 -15.0962 -14.9234 -14.9200 -14.9131 -14.9112 -6.3774 -6.3716 -6.1899 -6.1594 -5.9568 -5.9527 -5.5085 -5.4775 -5.3589 -5.3063 -5.2611 -5.2484 -5.1594 -5.1301 -5.0635 -5.0496 -4.5659 -4.5372 -4.2542 -4.2457 -3.1160 -3.1130 -2.3614 -2.3562 -2.0241 -2.0208 -1.8705 -1.8637 -0.9998 -0.9909 -0.6084 -0.6058 -0.5477 -0.5386 -0.4052 -0.3971 0.1317 0.1327 0.4379 0.4397 0.5350 0.5357 0.7409 0.7442 0.9349 0.9379 1.0006 1.0055 1.3799 1.3848 1.7551 1.7621 1.8882 1.8910 2.0462 2.0521 2.1339 2.1431 2.2121 2.2234 8.8771 8.8775 10.2013 10.2058 10.5215 10.5237 10.6614 10.6662 11.1707 11.1803 11.2973 11.3027 11.4481 11.4562 11.6790 11.6832 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0549 0.3621 ( 7628 PWs) bands (ev): -21.3573 -21.3573 -21.3420 -21.3420 -17.9056 -17.9056 -17.6849 -17.6849 -15.7761 -15.7761 -15.7003 -15.6972 -15.4279 -15.4241 -15.1228 -15.1194 -14.9277 -14.9253 -14.9108 -14.9085 -6.3245 -6.3030 -6.1863 -6.1465 -5.9412 -5.9152 -5.5820 -5.5546 -5.3893 -5.3151 -5.2376 -5.2137 -5.2017 -5.1904 -5.1610 -5.1393 -4.4555 -4.4305 -4.1855 -4.1849 -3.0466 -3.0419 -2.4318 -2.4231 -2.0495 -2.0425 -1.8710 -1.8616 -0.9072 -0.8987 -0.7094 -0.7084 -0.6268 -0.6165 -0.4298 -0.4193 0.0783 0.0801 0.2814 0.2834 0.6352 0.6381 0.8716 0.8743 0.9412 0.9585 1.0080 1.0229 1.4682 1.4733 1.7849 1.7891 1.8081 1.8108 2.0303 2.0361 2.1313 2.1386 2.1763 2.1870 9.3938 9.3950 10.1942 10.2009 10.2724 10.2798 10.6500 10.6600 10.9224 10.9283 11.1294 11.1388 11.3778 11.3846 11.6140 11.6164 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0549 0.6035 ( 7631 PWs) bands (ev): -21.3539 -21.3539 -21.3450 -21.3450 -17.8712 -17.8712 -17.7235 -17.7234 -15.7636 -15.7618 -15.7516 -15.7503 -15.3469 -15.3433 -15.1652 -15.1617 -14.9200 -14.9176 -14.9152 -14.9137 -6.2651 -6.2446 -6.1569 -6.1259 -5.9592 -5.9053 -5.6902 -5.6701 -5.3376 -5.3346 -5.2843 -5.2727 -5.2011 -5.1940 -5.1444 -5.1425 -4.2954 -4.2879 -4.2420 -4.2351 -2.9852 -2.9804 -2.4958 -2.4866 -1.9723 -1.9702 -1.9517 -1.9515 -0.8610 -0.8596 -0.7559 -0.7531 -0.6344 -0.6298 -0.4880 -0.4818 0.0612 0.0625 0.2127 0.2141 0.7356 0.7361 0.8497 0.8513 0.9843 0.9846 1.0200 1.0216 1.5923 1.5930 1.6741 1.6795 1.8723 1.8733 1.9742 1.9812 2.1389 2.1419 2.1493 2.1519 10.0295 10.0303 10.0662 10.0670 10.1117 10.1119 10.4855 10.4901 10.9076 10.9100 10.9724 10.9729 11.1532 11.1577 11.5862 11.5863 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 0.0000 0.0000 0.0000 0.0000 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 3.6750 ev ! total energy = -411.35319666 Ry Harris-Foulkes estimate = -411.35319666 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -189.01467661 Ry hartree contribution = 133.17045846 Ry xc contribution = -111.18820365 Ry ewald contribution = -244.32077487 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file RbPxHO2x2.save init_run : 15.16s CPU 8.04s WALL ( 1 calls) electrons : 701.21s CPU 423.70s WALL ( 1 calls) Called by init_run: wfcinit : 13.62s CPU 7.15s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 588.39s CPU 363.02s WALL ( 22 calls) sum_band : 104.92s CPU 56.52s WALL ( 22 calls) v_of_rho : 0.60s CPU 0.30s WALL ( 23 calls) v_h : 0.13s CPU 0.07s WALL ( 23 calls) v_xc : 0.47s CPU 0.24s WALL ( 23 calls) newd : 6.88s CPU 3.61s WALL ( 23 calls) mix_rho : 0.40s CPU 0.21s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.43s CPU 0.76s WALL ( 1755 calls) cegterg : 576.45s CPU 356.79s WALL ( 858 calls) Called by sum_band: sum_band:bec : 16.27s CPU 8.26s WALL ( 858 calls) addusdens : 2.42s CPU 1.59s WALL ( 22 calls) Called by *egterg: h_psi : 380.58s CPU 221.16s WALL ( 3617 calls) s_psi : 56.91s CPU 33.30s WALL ( 3617 calls) g_psi : 0.27s CPU 0.18s WALL ( 2720 calls) cdiaghg : 107.59s CPU 80.72s WALL ( 3578 calls) cegterg:over : 15.94s CPU 10.78s WALL ( 2720 calls) cegterg:upda : 10.76s CPU 6.86s WALL ( 2720 calls) cegterg:last : 2.64s CPU 2.29s WALL ( 858 calls) cdiaghg:chol : 4.80s CPU 3.56s WALL ( 3578 calls) cdiaghg:inve : 2.84s CPU 2.27s WALL ( 3578 calls) cdiaghg:para : 6.22s CPU 4.83s WALL ( 7156 calls) Called by h_psi: h_psi:vloc : 329.78s CPU 192.34s WALL ( 3617 calls) h_psi:vnl : 50.30s CPU 28.56s WALL ( 3617 calls) add_vuspsi : 28.82s CPU 16.17s WALL ( 3617 calls) General routines calbec : 30.73s CPU 17.18s WALL ( 4475 calls) fft : 1.28s CPU 0.70s WALL ( 697 calls) ffts : 0.18s CPU 0.09s WALL ( 180 calls) fftw : 390.97s CPU 225.34s WALL ( 1027004 calls) interpolate : 0.38s CPU 0.20s WALL ( 180 calls) Parallel routines fft_scatter : 255.52s CPU 148.26s WALL ( 1027881 calls) PWSCF : 12m 5.82s CPU 7m24.85s WALL This run was terminated on: 11:12:36 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=